
data_-198.842_gel25_14_4291_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.1716
_cell_length_b 38.5873
_cell_length_c 16.6365
_cell_angle_alpha 90.0
_cell_angle_beta 52.9344
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.655180730     0.343496090     0.225741610 
C2 C     0.509308890     0.349310830     0.333935780 
C3 C     0.496598010     0.387619060     0.359612920 
C4 C     0.350654830     0.393724690     0.467718860 
C5 C     0.337803060     0.432021610     0.493394680 
C6 C     0.190357480     0.438089470     0.601646700 
C7 C     0.177498010     0.476371610     0.627438720 
C8 C     0.027744560     0.482391820     0.735897440 
C9 C     0.015569600     0.520653550     0.761772780 
C10 C    -0.137208140     0.526616450     0.870496000 
C11 C    -0.147331950     0.564850280     0.896311440 
C12 C    -0.303718370     0.570752110     1.005348330 
C13 C    -0.308032550     0.608947220     1.030539530 
C14 C    -0.466826390     0.614255150     1.139971690 
C15 C    -0.463130160     0.658932750     1.244553870 
C16 C    -0.442028480     0.711979240     1.328550070 
C17 C    -0.423757130     0.748398190     1.323567450 
C18 C    -0.418337690     0.767583820     1.392877050 
C19 C    -0.431322270     0.750325120     1.468225350 
C20 C    -0.449522550     0.714355740     1.474597600 
C21 C    -0.455087250     0.695027350     1.405243800 
N1 N    -0.467636070     0.650441630     1.165394780 
N2 N    -0.446178240     0.694647880     1.255678110 
N3 N    -0.425174170     0.770514270     1.541939710 
O1 O    -0.476402650     0.637373290     1.299937860 
O2 O    -0.428311220     0.754584770     1.606136020 
O3 O    -0.417148490     0.802199300     1.535035110 
H1 H     0.660832400     0.315958840     0.209490340 
H2 H     0.459321510     0.356579690     0.212095360 
H3 H     0.959033020     0.353710930     0.171481280 
H4 H     0.705031380     0.335313500     0.346259700 
H5 H     0.208890430     0.338083810     0.386598600 
H6 H     0.300965290     0.401658790     0.347237490 
H7 H     0.797231460     0.398876530     0.306977990 
H8 H     0.546321190     0.379677040     0.480051400 
H9 H     0.050102100     0.382451700     0.520279450 
H10 H     0.142830520     0.446087400     0.480859890 
H11 H     0.638498590     0.443285040     0.441017730 
H12 H     0.385076140     0.423999870     0.614220150 
H13 H    -0.110441650     0.426835620     0.653981800 
H14 H    -0.016087600     0.490490130     0.614531750 
H15 H     0.478563220     0.487602310     0.575385690 
H16 H     0.220744300     0.468213770     0.748884060 
H17 H    -0.273640480     0.471208420     0.787903520 
H18 H    -0.175821090     0.534877560     0.748323760 
H19 H     0.317332410     0.531795840     0.710156430 
H20 H     0.053127560     0.512284060     0.884078590 
H21 H    -0.439654880     0.515586290     0.922081860 
H22 H    -0.335492450     0.579265300     0.882150820 
H23 H     0.155532410     0.575818030     0.845318950 
H24 H    -0.117219280     0.556150240     1.019670550 
H25 H    -0.607988430     0.560000220     1.056391410 
H26 H    -0.492619510     0.623882660     1.016235390 
H27 H    -0.003597030     0.619563480     0.981436910 
H28 H    -0.280459490     0.599926970     1.154326870 
H29 H    -0.773967660     0.604471030     1.191742850 
H30 H    -0.456244030     0.668986290     1.121208640 
H31 H    -0.436111830     0.710179860     1.205469460 
H32 H    -0.413664220     0.761644820     1.264556280 
H33 H    -0.404193510     0.795553330     1.389845620 
H34 H    -0.459293070     0.701820260     1.534130990 
H35 H    -0.469188440     0.667140210     1.409071190 

#END
data_-196.695_gel25_33_175_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 13.5779
_cell_length_b 38.7
_cell_length_c 4.1859
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.797963390     0.845591540    -0.054401670 
C2 C     0.687052490     0.850825650    -0.096668790 
C3 C     0.657341850     0.888937910    -0.113375330 
C4 C     0.546540750     0.894460220    -0.155992290 
C5 C     0.516849800     0.932560200    -0.172819320 
C6 C     0.406065640     0.938034590    -0.216641660 
C7 C     0.376236990     0.976120380    -0.233364240 
C8 C     0.265499870     0.981531400    -0.279060990 
C9 C     0.235484890     1.019602360    -0.295077330 
C10 C     0.124816930     1.024935380    -0.343239580 
C11 C     0.094613300     1.062993450    -0.357432200 
C12 C    -0.015969950     1.068240660    -0.408543260 
C13 C    -0.046165170     1.106300070    -0.417993690 
C14 C    -0.156905240     1.110941060    -0.470513710 
C15 C    -0.266814910     1.157779000    -0.298375870 
C16 C    -0.357950020     1.212538210    -0.172755780 
C17 C    -0.356246740     1.248557840    -0.218268590 
C18 C    -0.427172610     1.269492880    -0.081915380 
C19 C    -0.500853370     1.254410920     0.102270970 
C20 C    -0.503983890     1.218874310     0.150387760 
C21 C    -0.433000350     1.197795020     0.013994780 
N1 N    -0.187790400     1.147030830    -0.475151170 
N2 N    -0.283635210     1.193349380    -0.318657110 
N3 N    -0.576271870     1.276470380     0.247976580 
O1 O    -0.317545780     1.138095840    -0.142098940 
O2 O    -0.643883170     1.262307470     0.391037640 
O3 O    -0.567275570     1.307843030     0.218221660 
H1 H     0.817125530     0.818180250    -0.043631310 
H2 H     0.838964030     0.857084410    -0.252825460 
H3 H     0.824044180     0.857722410     0.166087550 
H4 H     0.647665200     0.838417000     0.101139540 
H5 H     0.662461730     0.837706150    -0.314711260 
H6 H     0.696778640     0.901389130    -0.311177590 
H7 H     0.681871430     0.902089420     0.104863980 
H8 H     0.507151100     0.882001180     0.041808870 
H9 H     0.522090060     0.881293530    -0.374211940 
H10 H     0.556392770     0.945041400    -0.370181280 
H11 H     0.541062940     0.945719350     0.045695710 
H12 H     0.366509130     0.925528040    -0.019458790 
H13 H     0.381915570     0.924883990    -0.435293620 
H14 H     0.416047760     0.988662430    -0.429832160 
H15 H     0.400016370     0.989251330    -0.014210180 
H16 H     0.225669310     0.968926240    -0.083011270 
H17 H     0.241816480     0.968444880    -0.498579040 
H18 H     0.275663000     1.032262800    -0.490105490 
H19 H     0.258654930     1.032652700    -0.074849820 
H20 H     0.084615020     1.012160050    -0.148972210 
H21 H     0.101768470     1.011991290    -0.564192750 
H22 H     0.135228450     1.075864120    -0.550292460 
H23 H     0.116900250     1.075881490    -0.135541570 
H24 H    -0.056564060     1.055172770    -0.216911810 
H25 H    -0.038142220     1.055557060    -0.631816600 
H26 H    -0.005841200     1.119713730    -0.608118880 
H27 H    -0.026331770     1.118859580    -0.192789660 
H28 H    -0.197526420     1.098144440    -0.279169610 
H29 H    -0.179598850     1.099201870    -0.696447310 
H30 H    -0.147539430     1.164064040    -0.601424190 
H31 H    -0.236980450     1.207232680    -0.455152970 
H32 H    -0.298517810     1.260102600    -0.362208210 
H33 H    -0.426659920     1.297180020    -0.114940660 
H34 H    -0.562298120     1.208049800     0.294821240 
H35 H    -0.434315620     1.170212170     0.048764380 

#END
data_-195.020_gel25_14_4371_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.1479
_cell_length_b 38.2597
_cell_length_c 13.4277
_cell_angle_alpha 90.0
_cell_angle_beta 95.8845
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.800753980     0.150885180     0.711378020 
C2 C     0.947775580     0.146349390     0.819818760 
C3 C     0.987107760     0.108006730     0.851291240 
C4 C     1.134321580     0.103177840     0.959622960 
C5 C     1.173753450     0.064847130     0.991067620 
C6 C     1.322127060     0.060063560     1.099306140 
C7 C     1.361592210     0.021748530     1.130893350 
C8 C     1.511747830     0.017024010     1.238967140 
C9 C     1.550709440    -0.021272830     1.270781660 
C10 C     1.703201200    -0.025925140     1.378631900 
C11 C     1.740577280    -0.064202960     1.410743580 
C12 C     1.895860170    -0.068776490     1.518325060 
C13 C     1.928628040    -0.107043940     1.550714510 
C14 C     2.085515670    -0.111006900     1.658321990 
C15 C     1.945235700    -0.159127710     1.767002280 
C16 C     1.856528130    -0.214965960     1.858414900 
C17 C     1.879879490    -0.251506220     1.849669610 
C18 C     1.754474430    -0.273411470     1.917881750 
C19 C     1.603744970    -0.258789240     1.995910330 
C20 C     1.577973370    -0.222752880     2.006016090 
C21 C     1.703486070    -0.200701190     1.937773070 
N1 N     2.114562160    -0.147265710     1.691542340 
N2 N     1.989310420    -0.194800560     1.786409350 
N3 N     1.469798670    -0.281874300     2.068483490 
O1 O     1.776044580    -0.140241070     1.812871850 
O2 O     1.341450610    -0.268249450     2.136990940 
O3 O     1.493970810    -0.313506610     2.056372020 
H1 H     0.775797530     0.178476220     0.690867380 
H2 H     0.952101780     0.138454660     0.659383110 
H3 H     0.560028940     0.138966030     0.699580070 
H4 H     0.795603160     0.159691720     0.870099180 
H5 H     1.184834860     0.159262590     0.830204460 
H6 H     1.139220510     0.094620990     0.800965010 
H7 H     0.749911840     0.095062140     0.840980820 
H8 H     0.982165630     0.116571110     1.009901520 
H9 H     1.371424660     0.116137210     0.969854760 
H10 H     1.325332580     0.051431350     0.940664310 
H11 H     0.936593620     0.051897960     0.981089950 
H12 H     1.170738310     0.073504630     1.149710240 
H13 H     1.559357760     0.073003260     1.109213290 
H14 H     1.512037590     0.008271380     1.080281480 
H15 H     1.124234190     0.008832830     1.121384660 
H16 H     1.361736210     0.030564080     1.289568790 
H17 H     1.749360140     0.029893150     1.248361460 
H18 H     1.699387600    -0.034868940     1.219899200 
H19 H     1.312908360    -0.034099630     1.261939300 
H20 H     1.555300430    -0.012214580     1.429483600 
H21 H     1.941573860    -0.013208500     1.387317190 
H22 H     1.886701640    -0.078009620     1.359571850 
H23 H     1.502036450    -0.076854680     1.402870030 
H24 H     1.750935820    -0.054773660     1.569386910 
H25 H     2.135602460    -0.056335780     1.526016150 
H26 H     2.072301680    -0.121390540     1.500038790 
H27 H     1.689282450    -0.119336270     1.545462910 
H28 H     1.940857160    -0.097278800     1.709413830 
H29 H     2.328204610    -0.099523530     1.666443170 
H30 H     2.252024310    -0.163662600     1.655285490 
H31 H     2.134869500    -0.207967540     1.743804540 
H32 H     1.997768320    -0.262686370     1.788587210 
H33 H     1.770727810    -0.301505200     1.911971710 
H34 H     1.459352750    -0.212309130     2.067554870 
H35 H     1.685691450    -0.172720440     1.944480900 

#END
data_-191.135_gel25_33_297_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 13.505
_cell_length_b 38.8426
_cell_length_c 4.0446
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.213761630     0.149900640     0.660101180 
C2 C     0.323733620     0.145215470     0.581391700 
C3 C     0.351651120     0.107787660     0.508283940 
C4 C     0.461493670     0.102823040     0.428880080 
C5 C     0.489389050     0.065409090     0.355669790 
C6 C     0.599187920     0.060509090     0.275098360 
C7 C     0.627224350     0.023107510     0.201977060 
C8 C     0.736934130     0.018297030     0.119581300 
C9 C     0.765174630    -0.019100250     0.047152530 
C10 C     0.874759720    -0.023798270    -0.037647730 
C11 C     0.903232990    -0.061209180    -0.108244200 
C12 C     1.012666670    -0.065780080    -0.195929320 
C13 C     1.041243720    -0.103260320    -0.261675680 
C14 C     1.150824580    -0.107212590    -0.350074300 
C15 C     1.259803660    -0.156673000    -0.246661130 
C16 C     1.349419400    -0.213081420    -0.201575790 
C17 C     1.340434560    -0.248418570    -0.272046910 
C18 C     1.410846770    -0.271646930    -0.163910700 
C19 C     1.491348000    -0.259579570     0.016812910 
C20 C     1.501735850    -0.224769980     0.089274860 
C21 C     1.431290080    -0.201397100    -0.018791110 
N1 N     1.180283030    -0.142817650    -0.408582320 
N2 N     1.275097510    -0.191443670    -0.319835520 
N3 N     1.566271380    -0.284084920     0.132669880 
O1 O     1.312145780    -0.140094790    -0.060277900 
O2 O     1.641179050    -0.272423450     0.261904100 
O3 O     1.549581760    -0.314856910     0.093521230 
H1 H     0.195864920     0.176835080     0.710834480 
H2 H     0.167523180     0.141442850     0.453285410 
H3 H     0.192371720     0.134788690     0.876998160 
H4 H     0.368375620     0.154588190     0.789158200 
H5 H     0.343725990     0.161270240     0.368637260 
H6 H     0.306958020     0.098372880     0.300482590 
H7 H     0.331723510     0.091698400     0.721183220 
H8 H     0.506139780     0.112245620     0.636702480 
H9 H     0.481343250     0.118927100     0.216040680 
H10 H     0.444598790     0.055958510     0.148308340 
H11 H     0.469784870     0.049307980     0.568759030 
H12 H     0.643988490     0.069987270     0.482305270 
H13 H     0.618725320     0.076603800     0.061874670 
H14 H     0.582184480     0.013584320    -0.004477550 
H15 H     0.608071180     0.007024610     0.415642670 
H16 H     0.781986380     0.027888520     0.325683050 
H17 H     0.755980760     0.034341390    -0.094487910 
H18 H     0.719796070    -0.028760580    -0.157884160 
H19 H     0.746660750    -0.035119620     0.261859560 
H20 H     0.920148570    -0.014013600     0.166750300 
H21 H     0.893130460    -0.007873270    -0.253199870 
H22 H     0.857459580    -0.071107720    -0.311216590 
H23 H     0.885649940    -0.077093110     0.108139550 
H24 H     1.058397490    -0.055669160     0.006041790 
H25 H     1.030094150    -0.050078070    -0.413956350 
H26 H     0.995806010    -0.113734590    -0.462614840 
H27 H     1.026211150    -0.118870090    -0.042125440 
H28 H     1.196565300    -0.097365420    -0.148747830 
H29 H     1.168675290    -0.092405550    -0.572154160 
H30 H     1.138684800    -0.157328160    -0.560854180 
H31 H     1.227167450    -0.202654770    -0.477718150 
H32 H     1.277417380    -0.257606500    -0.413080930 
H33 H     1.404781680    -0.298840500    -0.216267920 
H34 H     1.565224800    -0.216311830     0.230185640 
H35 H     1.438179510    -0.174336420     0.035085630 

#END
data_-187.269_gel25_18_337_final 
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 15.1151
_cell_length_b 34.3664
_cell_length_c 4.1116
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.288086420     0.156919490     0.942309280 
C2 C     0.190287940     0.156140460     0.846769800 
C3 C     0.157361090     0.115421240     0.756696170 
C4 C     0.059570840     0.114312230     0.661061770 
C5 C     0.026650480     0.073603080     0.571146220 
C6 C    -0.071237920     0.072521740     0.476748290 
C7 C    -0.104260540     0.031837550     0.386606610 
C8 C    -0.202286160     0.030785890     0.294133610 
C9 C    -0.235391470    -0.009858030     0.203149720 
C10 C    -0.333592390    -0.010876920     0.113206770 
C11 C    -0.366671030    -0.051460170     0.020329950 
C12 C    -0.465081210    -0.052448210    -0.066598910 
C13 C    -0.497679400    -0.092938260    -0.163900910 
C14 C    -0.596259120    -0.093279140    -0.248542010 
C15 C    -0.710397630    -0.144141750    -0.251843470 
C16 C    -0.809867770    -0.201884990    -0.328835950 
C17 C    -0.815132880    -0.238752610    -0.476440420 
C18 C    -0.889322640    -0.261806920    -0.438481650 
C19 C    -0.959274610    -0.248022790    -0.251096820 
C20 C    -0.955498470    -0.211685580    -0.102949620 
C21 C    -0.881206240    -0.188485770    -0.140398430 
N1 N    -0.628621050    -0.131468630    -0.347391080 
N2 N    -0.732696290    -0.180536450    -0.379696280 
N3 N    -1.038236580    -0.272308010    -0.210113290 
O1 O    -0.758175070    -0.125543260    -0.071046800 
O2 O    -1.100003770    -0.258862010    -0.053128530 
O3 O    -1.037875500    -0.304692500    -0.335520050 
H1 H     0.309799770     0.186296750     1.005767040 
H2 H     0.300596250     0.138136100     1.152255980 
H3 H     0.329859980     0.146619910     0.742689650 
H4 H     0.179219460     0.175834610     0.640952610 
H5 H     0.150170810     0.167498880     1.047655790 
H6 H     0.168464380     0.095677760     0.962482910 
H7 H     0.197441370     0.104034760     0.555496570 
H8 H     0.048508170     0.134061830     0.455344070 
H9 H     0.019561020     0.125711670     0.862360760 
H10 H     0.037881430     0.053829850     0.776584470 
H11 H     0.066492540     0.062230350     0.369317450 
H12 H    -0.082493790     0.092320000     0.271510130 
H13 H    -0.111042400     0.083879010     0.678759990 
H14 H    -0.092726750     0.012001210     0.591396210 
H15 H    -0.064712420     0.020531470     0.183744630 
H16 H    -0.213867620     0.050684350     0.089832050 
H17 H    -0.241797900     0.042030730     0.497359970 
H18 H    -0.223426830    -0.029815100     0.406783970 
H19 H    -0.196231790    -0.021021830    -0.001250340 
H20 H    -0.345633530     0.009192580    -0.089525720 
H21 H    -0.372740850     0.000149000     0.318221050 
H22 H    -0.354160070    -0.071628100     0.222033020 
H23 H    -0.328055910    -0.062365570    -0.186313510 
H24 H    -0.477664050    -0.032088970    -0.266756310 
H25 H    -0.503773050    -0.041801570     0.141079140 
H26 H    -0.485230180    -0.113633650     0.033889150 
H27 H    -0.460728510    -0.103286690    -0.375787260 
H28 H    -0.608939060    -0.073222780    -0.448975030 
H29 H    -0.635811660    -0.083697840    -0.040754060 
H30 H    -0.590964910    -0.147649280    -0.497203040 
H31 H    -0.688110570    -0.193375660    -0.527147700 
H32 H    -0.760285960    -0.249271180    -0.622186160 
H33 H    -0.894193700    -0.290156540    -0.550630950 
H34 H    -1.011063690    -0.201918140     0.040909680 
H35 H    -0.877160230    -0.160258890    -0.027305830 

#END
data_-187.022_gel25_19_778_final 
loop_
_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 4.4916
_cell_length_b 59.6391
_cell_length_c 8.1179
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.870320780     0.360804160    -0.045882600 
C2 C     1.061473250     0.341691320     0.022004640 
C3 C     0.882248980     0.320453590     0.059120950 
C4 C     1.071444720     0.301220820     0.126933550 
C5 C     0.892285370     0.279987730     0.163972910 
C6 C     1.082006820     0.260743470     0.231195960 
C7 C     0.903181890     0.239500170     0.268379010 
C8 C     1.093610430     0.220236120     0.334676090 
C9 C     0.915090390     0.198993350     0.372313330 
C10 C     1.106401000     0.179701980     0.437389980 
C11 C     0.927940500     0.158490760     0.475993050 
C12 C     1.120255070     0.139163710     0.539612980 
C13 C     0.940761540     0.118089650     0.580369510 
C14 C     1.137503950     0.098963540     0.643113730 
C15 C     0.801821320     0.077987040     0.825557740 
C16 C     0.458182610     0.051452520     0.971935450 
C17 C     0.314616850     0.030576140     0.957365390 
C18 C     0.124408880     0.022977880     1.078959630 
C19 C     0.076238460     0.036318540     1.217021130 
C20 C     0.215778310     0.057003710     1.234013730 
C21 C     0.406714690     0.064678500     1.112356060 
N1 N     0.970750620     0.078787370     0.685437390 
N2 N     0.646230150     0.057835860     0.843664840 
N3 N    -0.125566460     0.028374320     1.346414270 
O1 O     0.791561540     0.093295790     0.924638830 
O2 O    -0.150333990     0.039857900     1.470847130 
O3 O    -0.258008450     0.010684240     1.322534730 
H1 H     1.003769040     0.375732270    -0.071471840 
H2 H     0.760462500     0.355867380    -0.160611750 
H3 H     0.696316710     0.365551170     0.041797590 
H4 H     1.174109200     0.347235820     0.134697080 
H5 H     1.238302750     0.337654510    -0.066267030 
H6 H     0.769247190     0.314897740    -0.053581450 
H7 H     0.705294450     0.324473540     0.147547250 
H8 H     1.184404670     0.306786690     0.239595150 
H9 H     1.248337870     0.297219150     0.038447540 
H10 H     0.778794780     0.274446460     0.051407960 
H11 H     0.715837920     0.283967730     0.252769100 
H12 H     1.195721650     0.266288700     0.343674880 
H13 H     1.258307090     0.256764700     0.142294590 
H14 H     0.788597900     0.233995900     0.156053530 
H15 H     0.727618080     0.243449750     0.357778550 
H16 H     1.208719890     0.225753000     0.446789420 
H17 H     1.268785130     0.216270260     0.245063930 
H18 H     0.798740740     0.193530810     0.260433770 
H19 H     0.740989050     0.202923080     0.462616560 
H20 H     1.223683330     0.185189220     0.548874260 
H21 H     1.279750520     0.175722280     0.346726070 
H22 H     0.808955840     0.153060760     0.364891690 
H23 H     0.756222730     0.162414580     0.567628450 
H24 H     1.240704260     0.144647040     0.650024060 
H25 H     1.290754690     0.135127320     0.447380180 
H26 H     0.818334920     0.112461290     0.471050410 
H27 H     0.775171910     0.121906190     0.675182180 
H28 H     1.256355660     0.104316840     0.753572510 
H29 H     1.303623240     0.094366480     0.550615060 
H30 H     0.973660080     0.065798160     0.606338000 
H31 H     0.670916020     0.046285040     0.754022150 
H32 H     0.353418960     0.020282770     0.849284620 
H33 H     0.012753540     0.006987270     1.069211190 
H34 H     0.173184580     0.066918770     1.342923410 
H35 H     0.516719030     0.080661490     1.123525970 

#END
data_-185.729_gel25_14_3435_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.1091
_cell_length_b 14.8605
_cell_length_c 37.2311
_cell_angle_alpha 90.0
_cell_angle_beta 108.651
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.268713340     0.199541740     0.843460620 
C2 C     0.361479290     0.299462430     0.844852270 
C3 C     0.550113850     0.333034860     0.885001850 
C4 C     0.644433330     0.432899310     0.886705230 
C5 C     0.833125890     0.466447540     0.926840480 
C6 C     0.928396860     0.566247080     0.928475890 
C7 C     1.116963820     0.599920690     0.968592570 
C8 C     1.213757080     0.699602690     0.970135080 
C9 C     1.401627900     0.733465770     1.010239090 
C10 C     1.500444720     0.832987580     1.011665450 
C11 C     1.686550210     0.867080100     1.051774150 
C12 C     1.787819040     0.966409950     1.053069790 
C13 C     1.969352550     1.000654310     1.093245210 
C14 C     2.069403540     1.099963380     1.093858230 
C15 C     2.131194280     1.213369950     1.143587440 
C16 C     2.268446220     1.309907830     1.201847550 
C17 C     2.482330880     1.316202270     1.239758320 
C18 C     2.458231810     1.388534010     1.262097150 
C19 C     2.218147370     1.455574890     1.246531290 
C20 C     2.004203000     1.450748100     1.209133700 
C21 C     2.027650470     1.378327960     1.186641290 
N1 N     2.237966980     1.134618650     1.131938380 
N2 N     2.309602190     1.234726990     1.181335450 
N3 N     2.190888660     1.532454140     1.270082360 
O1 O     1.905334590     1.260155830     1.122846380 
O2 O     1.993914040     1.593404210     1.254925670 
O3 O     2.366926130     1.531271580     1.303614270 
H1 H     0.134828630     0.177350080     0.814493160 
H2 H     0.498954620     0.157973820     0.854589500 
H3 H     0.101472540     0.185656420     0.860523270 
H4 H     0.127448330     0.339375790     0.832774830 
H5 H     0.521693740     0.311893680     0.826799790 
H6 H     0.784309750     0.293085030     0.897127240 
H7 H     0.389863920     0.320671660     0.903089710 
H8 H     0.410192200     0.472804950     0.874572910 
H9 H     0.804577760     0.445188910     0.868603780 
H10 H     1.066998370     0.426422130     0.939008020 
H11 H     0.672726740     0.454381340     0.944929840 
H12 H     0.694591240     0.606273890     0.916277940 
H13 H     1.088948340     0.578253250     0.910396060 
H14 H     1.350165590     0.559694600     0.980847350 
H15 H     0.955941150     0.588263010     0.986645550 
H16 H     0.980691380     0.739820630     0.957805380 
H17 H     1.375297460     0.711169750     0.952128550 
H18 H     1.633854700     0.692978190     1.022654420 
H19 H     1.239382640     0.722380050     1.028198880 
H20 H     1.268461950     0.873449280     0.999114190 
H21 H     1.663816910     0.843959150     0.993815120 
H22 H     1.917477770     0.826309920     1.064462030 
H23 H     1.522233000     0.856818290     1.069551010 
H24 H     1.557219550     1.007082310     1.040151700 
H25 H     1.954323190     0.976560510     1.035499760 
H26 H     2.200064080     0.960342730     1.106550270 
H27 H     1.801068950     0.992660990     1.110628750 
H28 H     1.840260310     1.140702220     1.081229750 
H29 H     2.242692350     1.110676020     1.077259490 
H30 H     2.425549420     1.097698540     1.149898120 
H31 H     2.491932730     1.191114560     1.195938290 
H32 H     2.668795920     1.263617080     1.251668960 
H33 H     2.620847220     1.394136290     1.291244380 
H34 H     1.820734940     1.504050630     1.197983780 
H35 H     1.863942530     1.373516030     1.157608190 

#END
data_-185.691_gel25_18_11914_final 
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 34.624
_cell_length_b 15.0353
_cell_length_c 4.0976
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.156275980     0.710756750     0.122621110 
C2 C     0.155302030     0.809271160     0.215588670 
C3 C     0.114879610     0.841930660     0.307915070 
C4 C     0.113592780     0.940385230     0.401677470 
C5 C     0.073185610     0.973020660     0.494095970 
C6 C     0.071975430     1.071408690     0.588974260 
C7 C     0.031586530     1.104168400     0.681316570 
C8 C     0.030482580     1.202436440     0.777941130 
C9 C    -0.009897960     1.235385190     0.869623780 
C10 C    -0.010868320     1.333489820     0.968551590 
C11 C    -0.051265410     1.366669880     1.058463220 
C12 C    -0.052084260     1.464578610     1.160157670 
C13 C    -0.092580150     1.497920400     1.245334390 
C14 C    -0.092699650     1.595812340     1.347470030 
C15 C    -0.142918930     1.710756320     1.311462770 
C16 C    -0.201777850     1.808128110     1.322768850 
C17 C    -0.239451260     1.814622940     1.449331030 
C18 C    -0.261993110     1.888658840     1.388901420 
C19 C    -0.246872150     1.957225700     1.200015810 
C20 C    -0.209715070     1.952232010     1.072516510 
C21 C    -0.187019700     1.878104140     1.132634320 
N1 N    -0.131109000     1.629595460     1.424773820 
N2 N    -0.181036650     1.731182360     1.395353140 
N3 N    -0.270644050     2.035924240     1.134592780 
O1 O    -0.122002720     1.760160690     1.155885050 
O2 O    -0.257044170     2.093914460     0.958635450 
O3 O    -0.302789870     2.039124350     1.259843950 
H1 H     0.185451930     0.689194360     0.058295000 
H2 H     0.146285620     0.669072850     0.324627450 
H3 H     0.137538490     0.697447520    -0.086841890 
H4 H     0.166252830     0.849330410     0.012038970 
H5 H     0.175021570     0.821162230     0.420374880 
H6 H     0.103880230     0.801834900     0.511511950 
H7 H     0.095123080     0.830106910     0.103009580 
H8 H     0.124599110     0.980437440     0.198050650 
H9 H     0.133362800     0.952136510     0.606507850 
H10 H     0.062140600     0.932851000     0.697263850 
H11 H     0.053426200     0.961490830     0.289047770 
H12 H     0.083052390     1.111579610     0.385947440 
H13 H     0.091726050     1.082878810     0.794149770 
H14 H     0.020447060     1.063802030     0.883593550 
H15 H     0.011860240     1.093043950     0.475746760 
H16 H     0.041700540     1.242794470     0.575982410 
H17 H     0.050164190     1.213469960     0.983913110 
H18 H    -0.021209690     1.194762750     1.070524750 
H19 H    -0.029536340     1.224829250     0.663076480 
H20 H     0.000585850     1.374086190     0.768224920 
H21 H     0.008664070     1.343929960     1.175956920 
H22 H    -0.062867510     1.325771220     1.257390160 
H23 H    -0.070728690     1.356933700     0.850315180 
H24 H    -0.040241410     1.505379950     0.962116130 
H25 H    -0.032821000     1.474199010     1.369988240 
H26 H    -0.104823650     1.457474980     1.442558850 
H27 H    -0.111664500     1.490436770     1.034250910 
H28 H    -0.081147530     1.636675380     1.150184060 
H29 H    -0.074399610     1.605969960     1.561749550 
H30 H    -0.149222520     1.590540700     1.552625270 
H31 H    -0.195757680     1.685342110     1.524855110 
H32 H    -0.251015500     1.760841340     1.596336250 
H33 H    -0.290962860     1.894435500     1.484548290 
H34 H    -0.198909750     2.006748670     0.926886300 
H35 H    -0.158167580     1.873137080     1.035802080 

#END
data_-185.414_gel25_18_8906_final 
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 34.6553
_cell_length_b 15.0352
_cell_length_c 4.1077
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.155410170     0.786616320     0.407939120 
C2 C     0.154467750     0.688204040     0.313727390 
C3 C     0.114248460     0.656062190     0.214288520 
C4 C     0.112995540     0.557713840     0.119231320 
C5 C     0.072791750     0.525595960     0.019703560 
C6 C     0.071618200     0.427314440    -0.076452540 
C7 C     0.031432220     0.395072030    -0.175902860 
C8 C     0.030369210     0.296911070    -0.273780770 
C9 C    -0.009810350     0.264478890    -0.372574310 
C10 C    -0.010734060     0.166482180    -0.472724240 
C11 C    -0.050934870     0.133817140    -0.569757440 
C12 C    -0.051700220     0.036017430    -0.672638060 
C13 C    -0.092011400     0.003187080    -0.764968070 
C14 C    -0.092077080    -0.094602810    -0.868168770 
C15 C    -0.142818700    -0.208332240    -0.837573250 
C16 C    -0.201963030    -0.304510270    -0.857129500 
C17 C    -0.239656780    -0.309475060    -0.983156870 
C18 C    -0.262700890    -0.382686030    -0.923430670 
C19 C    -0.248069010    -0.451958850    -0.735797920 
C20 C    -0.210901740    -0.448476010    -0.608846510 
C21 C    -0.187703590    -0.375179170    -0.668261950 
N1 N    -0.130323860    -0.127904220    -0.952295650 
N2 N    -0.180698020    -0.228312270    -0.928938190 
N3 N    -0.272374890    -0.529788610    -0.671126950 
O1 O    -0.122637240    -0.257513470    -0.674865390 
O2 O    -0.258076510    -0.591670890    -0.518981820 
O3 O    -0.305635640    -0.528413670    -0.773104640 
H1 H     0.184441120     0.807807380     0.477377950 
H2 H     0.145998100     0.828602660     0.205323020 
H3 H     0.136216370     0.799918800     0.613814380 
H4 H     0.164838670     0.647830690     0.518068990 
H5 H     0.174634060     0.676304760     0.112703620 
H6 H     0.103829220     0.696472610     0.009892060 
H7 H     0.094044790     0.667894420     0.415424030 
H8 H     0.123421750     0.517346860     0.323659450 
H9 H     0.133212640     0.545953840    -0.081825980 
H10 H     0.062326020     0.566080350    -0.184271880 
H11 H     0.052584280     0.537134190     0.220976940 
H12 H     0.082116170     0.386828590     0.127387680 
H13 H     0.091817300     0.415836160    -0.277853570 
H14 H     0.020870400     0.435753250    -0.379003300 
H15 H     0.011255800     0.406204010     0.025890950 
H16 H     0.041010230     0.256237670    -0.070984190 
H17 H     0.050502170     0.285870900    -0.475982090 
H18 H    -0.020547060     0.305416650    -0.574328460 
H19 H    -0.029902420     0.275040480    -0.169798220 
H20 H     0.000146360     0.125569550    -0.271518120 
H21 H     0.009254440     0.156038350    -0.676372640 
H22 H    -0.061965820     0.175032260    -0.769588820 
H23 H    -0.070857500     0.143555560    -0.365365940 
H24 H    -0.040426460    -0.005102060    -0.473647180 
H25 H    -0.031973100     0.026398540    -0.878740270 
H26 H    -0.103688030     0.043954070    -0.963217410 
H27 H    -0.111567000     0.010666090    -0.557614430 
H28 H    -0.081092050    -0.135780180    -0.669982050 
H29 H    -0.073302490    -0.104744400    -1.078880160 
H30 H    -0.147838700    -0.089013330    -1.086135880 
H31 H    -0.194791640    -0.182714530    -1.064011510 
H32 H    -0.250837590    -0.255151850    -1.129184490 
H33 H    -0.291691730    -0.387287240    -1.018678110 
H34 H    -0.200484490    -0.503504240    -0.464191950 
H35 H    -0.158835950    -0.371383830    -0.571839130 

#END
data_-184.819_gel25_14_6134_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 44.7428
_cell_length_b 4.4677
_cell_length_c 16.2833
_cell_angle_alpha 90.0
_cell_angle_beta 137.0547
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.279008070     0.839017660     0.299348640 
C2 C     0.318087980     1.028033670     0.405956190 
C3 C     0.359016990     0.841267150     0.506726900 
C4 C     0.398319980     1.028251280     0.613761360 
C5 C     0.439239450     0.841544170     0.714474200 
C6 C     0.478561400     1.028987890     0.821243460 
C7 C     0.519504130     0.842626000     0.922067700 
C8 C     0.558858690     1.030671700     1.028427750 
C9 C     0.599806820     0.844663470     1.129483800 
C10 C     0.639206510     1.033451910     1.235309560 
C11 C     0.680103590     0.847620810     1.336746640 
C12 C     0.719562820     1.037245200     1.441946390 
C13 C     0.760209330     0.850674110     1.543986230 
C14 C     0.799290310     1.044750760     1.647945240 
C15 C     0.840250770     0.714070830     1.823272740 
C16 C     0.891707800     0.369580400     2.001219060 
C17 C     0.931644480     0.214191260     2.073793480 
C18 C     0.946638360     0.030453780     2.166183590 
C19 C     0.921582900     0.000770190     2.186745330 
C20 C     0.882021570     0.152242360     2.116164240 
C21 C     0.866881270     0.336741970     2.023447120 
N1 N     0.838267280     0.871582590     1.747322660 
N2 N     0.879016330     0.549974050     1.910022740 
N3 N     0.937265200    -0.194079240     2.284520090 
O1 O     0.811176380     0.719799540     1.816045280 
O2 O     0.914881030    -0.211852560     2.301820620 
O3 O     0.971900920    -0.328111150     2.343334880 
H1 H     0.250284020     0.977841790     0.228734060 
H2 H     0.286847390     0.714278860     0.259169670 
H3 H     0.269738300     0.676126540     0.327801820 
H4 H     0.309054620     1.155656910     0.442759260 
H5 H     0.325979100     1.194061210     0.374487900 
H6 H     0.368070500     0.713270100     0.469963790 
H7 H     0.351159800     0.675121760     0.538340030 
H8 H     0.389246250     1.156207200     0.650465580 
H9 H     0.406140490     1.194338220     0.582048300 
H10 H     0.448263300     0.713078790     0.677729780 
H11 H     0.431466940     0.675925620     0.746427820 
H12 H     0.469530090     1.157671180     0.857926990 
H13 H     0.486329630     1.194448450     0.789231490 
H14 H     0.528452430     0.713108100     0.885313300 
H15 H     0.511802180     0.677941290     0.954444670 
H16 H     0.549886310     1.160700860     1.065021340 
H17 H     0.566588120     1.194935520     0.996004390 
H18 H     0.608668940     0.713442850     1.092812440 
H19 H     0.592161050     0.681530040     1.162396620 
H20 H     0.630296900     1.165579210     1.271677040 
H21 H     0.646942050     1.195767860     1.202403310 
H22 H     0.688896320     0.713855670     1.300370180 
H23 H     0.672496220     0.687014530     1.370359520 
H24 H     0.710666360     1.172434210     1.477754410 
H25 H     0.727377230     1.196509330     1.408457190 
H26 H     0.769390180     0.713541790     1.509305520 
H27 H     0.752878010     0.696491870     1.579619660 
H28 H     0.790639880     1.178275840     1.684279940 
H29 H     0.808173880     1.199305970     1.616468270 
H30 H     0.862952220     0.861345160     1.756039520 
H31 H     0.900904080     0.561339620     1.907736380 
H32 H     0.950970870     0.238597070     2.057120050 
H33 H     0.977232850    -0.090138540     2.222507740 
H34 H     0.863422840     0.123923470     2.134721100 
H35 H     0.836306260     0.455799940     1.967891430 

#END
data_-184.386_gel25_14_3082_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 51.0533
_cell_length_b 4.4728
_cell_length_c 15.6839
_cell_angle_alpha 90.0
_cell_angle_beta 143.0215
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.229950670     0.212148620     0.584277120 
C2 C     0.190627110     0.406953600     0.459686640 
C3 C     0.149208950     0.225436690     0.335584640 
C4 C     0.109662000     0.418222750     0.210439280 
C5 C     0.068254600     0.236759070     0.086404880 
C6 C     0.028699170     0.429961150    -0.038441090 
C7 C    -0.012732820     0.248852580    -0.162599760 
C8 C    -0.052304610     0.442588850    -0.286986120 
C9 C    -0.093748400     0.261865360    -0.411399750 
C10 C    -0.133343990     0.456255340    -0.535187180 
C11 C    -0.174752270     0.275775520    -0.660013340 
C12 C    -0.214381980     0.470895640    -0.783100960 
C13 C    -0.255578150     0.289823060    -0.908559160 
C14 C    -0.294811190     0.489297030    -1.030112980 
C15 C    -0.338830220     0.174794910    -1.239703800 
C16 C    -0.392686720    -0.155554490    -1.454654740 
C17 C    -0.432455340    -0.307258760    -1.547392450 
C18 C    -0.449569210    -0.480758130    -1.656641340 
C19 C    -0.426834010    -0.503769750    -1.673976310 
C20 C    -0.387482940    -0.355769720    -1.583607260 
C21 C    -0.370221010    -0.181530190    -1.473947450 
N1 N    -0.334355030     0.321610480    -1.152040860 
N2 N    -0.377765710     0.014407280    -1.347338070 
N3 N    -0.444773220    -0.687754750    -1.789554920 
O1 O    -0.311631610     0.186232580    -1.225373030 
O2 O    -0.424503500    -0.698716530    -1.804078370 
O3 O    -0.479048630    -0.820148740    -1.865018290 
H1 H     0.259026290     0.347288710     0.671369530 
H2 H     0.223767750     0.080022230     0.625664060 
H3 H     0.237398540     0.055856480     0.551978980 
H4 H     0.198028300     0.541753490     0.422369140 
H5 H     0.184557620     0.566266130     0.495693660 
H6 H     0.141787260     0.090264750     0.372847590 
H7 H     0.155242240     0.066019430     0.299406760 
H8 H     0.117104250     0.553349950     0.173245810 
H9 H     0.103665800     0.577575940     0.246735740 
H10 H     0.060859100     0.101129360     0.123646170 
H11 H     0.074199400     0.077896710     0.049836430 
H12 H     0.036103820     0.565801330    -0.075609480 
H13 H     0.022759970     0.588658420    -0.001808860 
H14 H    -0.020059520     0.112188750    -0.125347170 
H15 H    -0.006865460     0.090966620    -0.199642380 
H16 H    -0.044949700     0.579745430    -0.324046170 
H17 H    -0.058196600     0.600041600    -0.249903760 
H18 H    -0.101000410     0.123534410    -0.374247380 
H19 H    -0.087947770     0.105591590    -0.449029950 
H20 H    -0.126036990     0.595458610    -0.571976210 
H21 H    -0.139229300     0.611693040    -0.497595560 
H22 H    -0.181953110     0.134963840    -0.623214220 
H23 H    -0.169005600     0.122115750    -0.698396280 
H24 H    -0.207064820     0.613070930    -0.819221320 
H25 H    -0.220326530     0.623185000    -0.744920180 
H26 H    -0.263197600     0.145803730    -0.873788280 
H27 H    -0.250141740     0.142800830    -0.949162670 
H28 H    -0.287741300     0.629829600    -1.066899050 
H29 H    -0.301817780     0.636924910    -0.994478200 
H30 H    -0.357536980     0.306905120    -1.167172640 
H31 H    -0.397973690     0.020340590    -1.349255540 
H32 H    -0.449964900    -0.288109780    -1.533092960 
H33 H    -0.480059710    -0.598428490    -1.728518310 
H34 H    -0.370716780    -0.378688390    -1.600237600 
H35 H    -0.339774600    -0.065292650    -1.402954110 

#END
data_-183.982_gel25_14_7100_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 39.1138
_cell_length_b 4.5178
_cell_length_c 16.0192
_cell_angle_alpha 90.0
_cell_angle_beta 50.6116
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.716575750     0.779251980     0.198339750 
C2 C     0.679387380     0.964056350     0.217512890 
C3 C     0.637459950     0.784359960     0.265085110 
C4 C     0.600032510     0.967239510     0.284688620 
C5 C     0.558113960     0.787614660     0.332285290 
C6 C     0.520661840     0.971074550     0.352216610 
C7 C     0.478724160     0.791768590     0.399764540 
C8 C     0.441229690     0.976022400     0.420218000 
C9 C     0.399295420     0.796974790     0.467526260 
C10 C     0.361742620     0.982225580     0.488672430 
C11 C     0.319874910     0.803140190     0.535389960 
C12 C     0.282246430     0.989532750     0.557372980 
C13 C     0.240657660     0.809200050     0.602593100 
C14 C     0.203426580     1.000056160     0.624348810 
C15 C     0.160371250     0.681495330     0.597076320 
C16 C     0.106998900     0.348492230     0.605065160 
C17 C     0.068099020     0.181998900     0.676397260 
C18 C     0.051945570     0.004346540     0.638164150 
C19 C     0.074778770    -0.007967460     0.527449980 
C20 C     0.113281450     0.154710070     0.455481050 
C21 C     0.129578510     0.333154700     0.493514980 
N1 N     0.163630010     0.832140380     0.665862120 
N2 N     0.120981720     0.521691700     0.650392010 
N3 N     0.057859440    -0.196266440     0.486311170 
O1 O     0.188911680     0.689343300     0.499263530 
O2 O     0.077125570    -0.189091430     0.389181550 
O3 O     0.025384840    -0.350186740     0.551566400 
H1 H     0.746057240     0.912929050     0.164518370 
H2 H     0.706208120     0.681803440     0.273807510 
H3 H     0.726133990     0.597554570     0.142107620 
H4 H     0.690947810     1.064408160     0.141223400 
H5 H     0.671230560     1.148554670     0.271874570 
H6 H     0.625876650     0.683646910     0.341419900 
H7 H     0.645584050     0.599723900     0.210696720 
H8 H     0.611635320     1.067914110     0.208345470 
H9 H     0.591944130     1.151818860     0.339053920 
H10 H     0.546559520     0.686401720     0.408514190 
H11 H     0.566161470     0.603449420     0.277818260 
H12 H     0.532223970     1.072518160     0.276016200 
H13 H     0.512616120     1.155103840     0.406736410 
H14 H     0.467242550     0.689443630     0.475778350 
H15 H     0.486715300     0.608424390     0.345064250 
H16 H     0.452735830     1.078888580     0.344266340 
H17 H     0.433205060     1.159002460     0.475082630 
H18 H     0.387896100     0.692849930     0.543216340 
H19 H     0.407253030     0.614996070     0.412397260 
H20 H     0.373189940     1.087312730     0.413095340 
H21 H     0.353684010     1.163497450     0.544148680 
H22 H     0.308540330     0.696320800     0.610628090 
H23 H     0.327829420     0.623398390     0.479555250 
H24 H     0.293684800     1.097868680     0.482304430 
H25 H     0.274065900     1.168133270     0.613871600 
H26 H     0.228935840     0.698807210     0.677569260 
H27 H     0.248421400     0.635241440     0.545346680 
H28 H     0.214606870     1.106812840     0.549672060 
H29 H     0.194134050     1.174382760     0.682736210 
H30 H     0.139353570     0.820343430     0.746327220 
H31 H     0.099629820     0.530748490     0.731753370 
H32 H     0.050506460     0.192879480     0.762606490 
H33 H     0.022129030    -0.124636070     0.692081440 
H34 H     0.130151910     0.139802420     0.370011480 
H35 H     0.159358930     0.460713540     0.438899910 

#END
data_-183.468_gel25_2_5502_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.4606
_cell_length_b 35.1992
_cell_length_c 47.8775
_cell_angle_alpha 30.705
_cell_angle_beta 57.7296
_cell_angle_gamma 86.9294
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.402545150     0.705044840     0.024371340 
C2 C     1.068482150     0.631019810     0.057288570 
C3 C     1.026321260     0.541647750     0.106141830 
C4 C     0.691860680     0.466916640     0.139548190 
C5 C     0.649332970     0.377496100     0.188458260 
C6 C     0.310994440     0.302083960     0.222513510 
C7 C     0.268513740     0.212709380     0.271352830 
C8 C    -0.075796590     0.136225170     0.306427710 
C9 C    -0.116413040     0.047267210     0.354848770 
C10 C    -0.468555100    -0.030634310     0.391270010 
C11 C    -0.503761470    -0.118463290     0.438628150 
C12 C    -0.865253750    -0.198072780     0.476667130 
C13 C    -0.885390580    -0.282860140     0.521282060 
C14 C    -1.252714080    -0.362334850     0.559531250 
C15 C    -0.369243170    -0.298343090     0.456393570 
C16 C     0.231995690    -0.303774230     0.412058620 
C17 C    -0.104906420    -0.442438440     0.509779890 
C18 C     0.578011850    -0.360567040     0.414050570 
C19 C     1.610524930    -0.137688550     0.218394400 
C20 C     1.960467850     0.002364640     0.118929510 
C21 C     1.277933390    -0.079127610     0.214428080 
N1 N    -1.262331830    -0.440722910     0.599399880 
N2 N    -0.507320940    -0.399779970     0.519493020 
N3 N     2.339595260    -0.049683350     0.115923630 
O1 O     0.457816360    -0.103196720     0.291042380 
O2 O     3.233865080     0.146169860    -0.056349290 
O3 O     2.011695580    -0.177329780     0.208684510 
H1 H     1.424755730     0.767778810    -0.009980900 
H2 H     0.870227790     0.570965480     0.149577840 
H3 H     2.172814890     0.833423350    -0.091777240 
H4 H     1.600280750     0.766898610    -0.068529220 
H5 H     0.307052460     0.506494000     0.170984020 
H6 H     0.494709980     0.405712950     0.231997490 
H7 H     1.788316530     0.666221500    -0.007633590 
H8 H     1.223543640     0.602880770     0.013683940 
H9 H    -0.069950110     0.342409530     0.253294680 
H10 H     0.119371930     0.241825560     0.314086230 
H11 H     1.411620180     0.502125920     0.074540080 
H12 H     0.840317060     0.437680700     0.096964080 
H13 H    -0.451593500     0.177372250     0.336517710 
H14 H    -0.257998110     0.077593200     0.396516880 
H15 H     1.031961870     0.337653140     0.157048970 
H16 H     0.449239870     0.271180090     0.181442750 
H17 H    -0.840141110     0.011000440     0.420984140 
H18 H    -0.637454930    -0.087014590     0.479288140 
H19 H     0.649151940     0.172838510     0.239860180 
H20 H     0.049825620     0.103358380     0.267156060 
H21 H    -1.236007640    -0.156821150     0.506781900 
H22 H    -1.016729820    -0.251585540     0.562011790 
H23 H     0.265132490     0.008168220     0.322539290 
H24 H    -0.356491940    -0.065376410     0.353795660 
H25 H    -1.637961420    -0.325920320     0.593758480 
H26 H    -1.389274130    -0.415304380     0.643637380 
H27 H    -0.111182170    -0.154341780     0.403015960 
H28 H    -0.744439390    -0.230320260     0.437099670 
H29 H    -2.033190890    -0.493764870     0.679126900 
H30 H    -1.932055140    -0.601082910     0.734511040 
H31 H    -1.226613050    -0.562598420     0.659741870 
H32 H    -0.911363870    -0.616023530     0.662348530 
H33 H     0.329142290    -0.465291900     0.487427630 
H34 H     2.767760760     0.174576930    -0.032999260 
H35 H     1.535806440     0.027039250     0.139606280 

#END
data_-183.393_gel25_2_5346_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.9933
_cell_length_b 4.3789
_cell_length_c 85.1547
_cell_angle_alpha 25.4672
_cell_angle_beta 128.8769
_cell_angle_gamma 137.6989
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.622729450     0.860158740     0.034806500 
C2 C     0.831485480     1.249787200     0.039480220 
C3 C     0.846968080     0.691789890     0.078808840 
C4 C     1.055276830     1.075412200     0.083792170 
C5 C     1.070765600     0.517429100     0.123111870 
C6 C     1.279383050     0.900700000     0.128080300 
C7 C     1.295117320     0.343718060     0.167379970 
C8 C     1.504164000     0.726145480     0.172337120 
C9 C     1.520091720     0.170969450     0.211598100 
C10 C     1.729683390     0.552156990     0.216546070 
C11 C     1.745541920    -0.000189780     0.255738540 
C12 C     1.955773260     0.379371560     0.260683280 
C13 C     1.970491440    -0.168594820     0.299742260 
C14 C     2.182034770     0.221240050     0.304098160 
C15 C     2.349368560     0.069577800     0.346570960 
C16 C     2.468022660    -0.344040040     0.398283490 
C17 C     2.424636840    -1.021878560     0.436257000 
C18 C     2.545286580    -0.926784280     0.453432260 
C19 C     2.711451540    -0.146839430     0.432567360 
C20 C     2.757195920     0.531662090     0.395006940 
C21 C     2.636588210     0.438723010     0.377686880 
N1 N     2.199124340    -0.283694680     0.340973320 
N2 N     2.338565050    -0.494253100     0.383168830 
N3 N     2.839972790    -0.041226960     0.450600390 
O1 O     2.479869820     0.800934440     0.322029760 
O2 O     2.974828090     0.664163090     0.431043090 
O3 O     2.804959950    -0.665601970     0.484239550 
H1 H     0.615961170     1.270721070     0.006517320 
H2 H     0.581002440     0.275100200     0.053044090 
H3 H     0.508583810     0.726596030     0.041516510 
H4 H     0.871421380     1.843059720     0.020342280 
H5 H     0.943425000     1.396319500     0.031705260 
H6 H     0.806891010     0.097527480     0.097991440 
H7 H     0.735058470     0.545157500     0.086610190 
H8 H     1.095276040     1.669591470     0.064602330 
H9 H     1.167053460     1.221963130     0.075975940 
H10 H     1.030354200    -0.077458320     0.142314770 
H11 H     0.959365990     0.372410250     0.130907740 
H12 H     1.319890660     1.495937320     0.108856080 
H13 H     1.390688990     1.045140100     0.120298260 
H14 H     1.253930810    -0.252683550     0.186624940 
H15 H     1.184398950     0.201848350     0.175120940 
H16 H     1.545557830     1.323378650     0.153038500 
H17 H     1.614740960     0.866425950     0.164654090 
H18 H     1.477751670    -0.427934920     0.230930810 
H19 H     1.410335210     0.034422150     0.219214600 
H20 H     1.772378110     1.152517790     0.197115930 
H21 H     1.839266660     0.685548560     0.209062120 
H22 H     1.701642900    -0.602887590     0.275234330 
H23 H     1.637205690    -0.128108440     0.263124590 
H24 H     2.000148600     0.984349920     0.241019100 
H25 H     2.063993050     0.501793050     0.253549790 
H26 H     1.925864930    -0.777079500     0.319716060 
H27 H     1.866271820    -0.275957210     0.306651770 
H28 H     2.226219940     0.821219810     0.284721900 
H29 H     2.290773740     0.326716630     0.298006900 
H30 H     2.093767880    -0.890848370     0.361943650 
H31 H     2.223967700    -1.086048000     0.401255440 
H32 H     2.294748650    -1.627846460     0.452316700 
H33 H     2.513554810    -1.442153110     0.482561180 
H34 H     2.887472850     1.128290720     0.379664320 
H35 H     2.669832810     0.957696930     0.348611120 

#END
data_-183.376_gel25_18_6513_final 
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 13.6219
_cell_length_b 38.4923
_cell_length_c 4.138
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.273241440     0.350783860     0.866085540 
C2 C     0.165849660     0.354914640     0.765023300 
C3 C     0.140001350     0.392031290     0.663090960 
C4 C     0.032753580     0.396438040     0.561188520 
C5 C     0.006928760     0.433539950     0.459170080 
C6 C    -0.100256130     0.437872750     0.356183690 
C7 C    -0.126222270     0.474962920     0.254232910 
C8 C    -0.233288170     0.479191750     0.149549090 
C9 C    -0.259468480     0.516282870     0.048235710 
C10 C    -0.366370240     0.520380200    -0.058687710 
C11 C    -0.392812900     0.557499020    -0.158272270 
C12 C    -0.499515860     0.561446450    -0.267887600 
C13 C    -0.526145470     0.598671950    -0.362819300 
C14 C    -0.632989790     0.601991340    -0.472737950 
C15 C    -0.738079600     0.653407310    -0.410782870 
C16 C    -0.823874260     0.711106720    -0.412441670 
C17 C    -0.812283600     0.746014770    -0.505886330 
C18 C    -0.880361380     0.770879980    -0.417578350 
C19 C    -0.961121840     0.760905650    -0.233804000 
C20 C    -0.974064070     0.726556870    -0.138804970 
C21 C    -0.905963930     0.701546530    -0.226942460 
N1 N    -0.660643680     0.637384740    -0.559524470 
N2 N    -0.751798100     0.687725800    -0.511693740 
N3 N    -1.033577440     0.787157710    -0.138917130 
O1 O    -0.790005140     0.638915200    -0.212803720 
O2 O    -1.108612910     0.777143950    -0.004697770 
O3 O    -1.014837480     0.817640150    -0.199397190 
H1 H     0.289704730     0.324059350     0.937187820 
H2 H     0.322745580     0.357716970     0.668033790 
H3 H     0.290803150     0.367640500     1.071054710 
H4 H     0.117896650     0.347067730     0.964929780 
H5 H     0.149585820     0.337140450     0.564995430 
H6 H     0.188006110     0.399920270     0.463131950 
H7 H     0.156199020     0.409841310     0.863223860 
H8 H    -0.015205170     0.388541370     0.761182410 
H9 H     0.016631870     0.378613570     0.361139040 
H10 H     0.055022440     0.441468290     0.259633680 
H11 H     0.022803170     0.451363380     0.659417200 
H12 H    -0.148357680     0.429915470     0.555586390 
H13 H    -0.116062010     0.420054740     0.155814300 
H14 H    -0.077896510     0.482971200     0.055578120 
H15 H    -0.110804570     0.492772470     0.454966000 
H16 H    -0.281620870     0.471112050     0.347904430 
H17 H    -0.248592820     0.461417910    -0.051582250 
H18 H    -0.210830600     0.524439920    -0.149066670 
H19 H    -0.244702590     0.534036480     0.249901580 
H20 H    -0.415008720     0.512093160     0.138075480 
H21 H    -0.380978360     0.502715120    -0.261212300 
H22 H    -0.343817340     0.565911470    -0.353650840 
H23 H    -0.378999460     0.575129200     0.044937020 
H24 H    -0.548454520     0.552812620    -0.073331170 
H25 H    -0.513144070     0.543986850    -0.472789330 
H26 H    -0.477510190     0.607679350    -0.556674630 
H27 H    -0.514915400     0.616050600    -0.156836260 
H28 H    -0.681923410     0.593618070    -0.278989640 
H29 H    -0.646953800     0.585401720    -0.682272630 
H30 H    -0.619326860     0.650203100    -0.722065280 
H31 H    -0.704395170     0.697133060    -0.677075950 
H32 H    -0.749083100     0.753566170    -0.649137770 
H33 H    -0.872284140     0.797765900    -0.487671290 
H34 H    -1.037677170     0.719742920     0.003808040 
H35 H    -0.914848750     0.674813840    -0.155470770 

#END
data_-183.094_gel25_14_296_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.3091
_cell_length_b 42.2129
_cell_length_c 12.1692
_cell_angle_alpha 90.0
_cell_angle_beta 78.5357
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.667296930     0.651702720     0.757279850 
C2 C     0.721650910     0.643074920     0.874081880 
C3 C     0.790153930     0.607820310     0.886627050 
C4 C     0.845227080     0.598942800     1.003139820 
C5 C     0.913830920     0.563701770     1.015661200 
C6 C     0.970021630     0.554885460     1.132096890 
C7 C     1.038511650     0.519650070     1.144784360 
C8 C     1.096453860     0.510919760     1.261071790 
C9 C     1.164241710     0.475679890     1.274020440 
C10 C     1.224494450     0.467058170     1.390102140 
C11 C     1.290487050     0.431795860     1.403389920 
C12 C     1.353513060     0.423297360     1.519219610 
C13 C     1.414856810     0.387965720     1.532821560 
C14 C     1.478469290     0.380026440     1.649031340 
C15 C     1.684282660     0.336333700     1.747056970 
C16 C     1.844658520     0.285459290     1.826828980 
C17 C     1.844486610     0.252339200     1.813773250 
C18 C     1.979181810     0.232846890     1.882638070 
C19 C     2.116045580     0.246468500     1.965656350 
C20 C     2.118963330     0.279139310     1.980055380 
C21 C     1.984181510     0.298764210     1.911148520 
N1 N     1.532519610     0.346368850     1.664709000 
N2 N     1.703694400     0.303357600     1.753864850 
N3 N     2.259042800     0.225928610     2.039109560 
O1 O     1.793348490     0.354488350     1.807301570 
O2 O     2.374891510     0.238575190     2.112197810 
O3 O     2.254311500     0.197258560     2.023124370 
H1 H     0.619367810     0.676986590     0.750605210 
H2 H     0.874898730     0.645904390     0.692750790 
H3 H     0.465763580     0.638672500     0.737515590 
H4 H     0.513351810     0.649771800     0.937248110 
H5 H     0.919394240     0.657019970     0.892865040 
H6 H     0.998500820     0.601087080     0.823385350 
H7 H     0.592263270     0.593841130     0.867908790 
H8 H     0.636868350     0.605685010     1.066333380 
H9 H     1.043074070     0.612938570     1.021780040 
H10 H     1.121780090     0.556939550     0.952317480 
H11 H     0.715697070     0.549698820     0.997306920 
H12 H     0.762215190     0.561672530     1.195455990 
H13 H     1.168297700     0.568885290     1.150367990 
H14 H     1.245650380     0.512831150     1.081175960 
H15 H     0.839737130     0.505645550     1.126966220 
H16 H     0.889642610     0.517800680     1.324705030 
H17 H     1.295639040     0.524893500     1.278736960 
H18 H     1.370105800     0.468748700     1.210046080 
H19 H     0.964340520     0.461707490     1.256987960 
H20 H     1.019225390     0.474102730     1.454108250 
H21 H     1.425241530     0.480950440     1.406897750 
H22 H     1.494480460     0.424662100     1.338976540 
H23 H     1.088787360     0.417909360     1.387526230 
H24 H     1.150462050     0.430627120     1.583624530 
H25 H     1.556833470     0.437024610     1.534760010 
H26 H     1.616903690     0.380292150     1.468644410 
H27 H     1.209604570     0.374226680     1.520054500 
H28 H     1.276061090     0.387115250     1.713310690 
H29 H     1.685678280     0.392921310     1.664492110 
H30 H     1.445364280     0.330654210     1.616516540 
H31 H     1.605070230     0.290569250     1.699780170 
H32 H     1.737206250     0.241916990     1.748832250 
H33 H     1.980473980     0.207386400     1.873502120 
H34 H     2.227400380     0.288897190     2.045394370 
H35 H     1.984381210     0.324126250     1.921121410 

#END
data_-182.947_gel25_15_16223_final 
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 79.5027
_cell_length_b 4.4733
_cell_length_c 16.3095
_cell_angle_alpha 90.0
_cell_angle_beta 49.9817
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.360203550     0.564981650     0.413438860 
C2 C     0.340891130     0.758747010     0.446129620 
C3 C     0.320258400     0.576973440     0.491054500 
C4 C     0.300832240     0.768729520     0.524112420 
C5 C     0.280204260     0.587012480     0.569061400 
C6 C     0.260768370     0.779214190     0.602454070 
C7 C     0.240129240     0.597847250     0.647374500 
C8 C     0.220676550     0.790629520     0.681295500 
C9 C     0.200035570     0.609627180     0.726002390 
C10 C     0.180559620     0.803124300     0.760622420 
C11 C     0.159945460     0.622318080     0.804763810 
C12 C     0.140438850     0.816618480     0.840226660 
C13 C     0.119951890     0.635104980     0.882865610 
C14 C     0.100637970     0.833792180     0.918226160 
C15 C     0.080379950     0.500984400     0.888856660 
C16 C     0.054670340     0.158211160     0.894420970 
C17 C     0.033687900     0.027034300     0.963826120 
C18 C     0.026369990    -0.159225910     0.924936320 
C19 C     0.040102230    -0.215882630     0.815495830 
C20 C     0.060899140    -0.088629330     0.745433540 
C21 C     0.068293920     0.098314640     0.784127230 
N1 N     0.081001640     0.665541380     0.957580540 
N2 N     0.060752020     0.343057280     0.940297810 
N3 N     0.032455210    -0.413571520     0.773696390 
O1 O     0.095416800     0.496126060     0.792520390 
O2 O     0.044931710    -0.460090960     0.677024250 
O3 O     0.014001240    -0.521018510     0.837985500 
H1 H     0.374691560     0.700295750     0.381808540 
H2 H     0.356029110     0.438376670     0.481782790 
H3 H     0.364788540     0.403802430     0.351580050 
H4 H     0.345663980     0.888072860     0.376911760 
H5 H     0.336998860     0.922917850     0.506091810 
H6 H     0.315475100     0.447276180     0.560303970 
H7 H     0.324133740     0.412691870     0.431067910 
H8 H     0.305625580     0.898382950     0.454849840 
H9 H     0.296975140     0.932948040     0.584068290 
H10 H     0.275435510     0.456848680     0.638185740 
H11 H     0.284038120     0.423273290     0.509035660 
H12 H     0.265540960     0.909592610     0.533364450 
H13 H     0.256936390     0.942792730     0.662523050 
H14 H     0.235397600     0.466632460     0.716237920 
H15 H     0.243929330     0.435061080     0.587176060 
H16 H     0.225420510     0.922346990     0.612507900 
H17 H     0.216862060     0.952992920     0.741638540 
H18 H     0.195345950     0.476716880     0.794473120 
H19 H     0.203810040     0.448416240     0.665467180 
H20 H     0.185273440     0.936925220     0.692288000 
H21 H     0.176739000     0.963518650     0.821471530 
H22 H     0.155289020     0.486882060     0.872688290 
H23 H     0.163704610     0.463665110     0.743663790 
H24 H     0.145147810     0.953448800     0.772503670 
H25 H     0.136574050     0.973936010     0.901941860 
H26 H     0.115099880     0.496388180     0.950470970 
H27 H     0.123582550     0.482965100     0.820725510 
H28 H     0.105222180     0.968985420     0.850852380 
H29 H     0.096232960     0.986500150     0.981738450 
H30 H     0.068248760     0.664027010     1.036797590 
H31 H     0.049389790     0.363189260     1.020538180 
H32 H     0.023088290     0.072390990     1.049055000 
H33 H     0.010301180    -0.261398460     0.977386230 
H34 H     0.071121260    -0.137557970     0.660909890 
H35 H     0.084358510     0.198834250     0.730981840 

#END
data_-182.753_gel25_2_4581_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.5066
_cell_length_b 8.0769
_cell_length_c 38.4581
_cell_angle_alpha 127.3335
_cell_angle_beta 84.5904
_cell_angle_gamma 84.9489
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.399349790     0.199968420     0.237251050 
C2 C     0.266670840     0.132285190     0.196173780 
C3 C     0.509451560     0.040997820     0.155255360 
C4 C     0.379121800    -0.027420710     0.113962430 
C5 C     0.621837550    -0.118754390     0.073054140 
C6 C     0.491147960    -0.187829540     0.031745590 
C7 C     0.733545060    -0.279109950    -0.009189230 
C8 C     0.602412410    -0.349221510    -0.050524600 
C9 C     0.844422020    -0.440085480    -0.091470900 
C10 C     0.712758580    -0.511568380    -0.132843570 
C11 C     0.954412800    -0.601322630    -0.173748360 
C12 C     0.822174280    -0.674459370    -0.215171070 
C13 C     1.063940510    -0.761253250    -0.255839680 
C14 C     0.926835360    -0.834161380    -0.296891670 
C15 C     1.287711270    -0.778200580    -0.339294470 
C16 C     1.684826580    -0.791173230    -0.391642880 
C17 C     1.897713530    -0.930460100    -0.431555200 
C18 C     2.081985990    -0.854079210    -0.447646760 
C19 C     2.054237970    -0.636140990    -0.423729710 
C20 C     1.845385480    -0.495573790    -0.384214970 
C21 C     1.660160710    -0.571565030    -0.367976220 
N1 N     1.152685860    -0.914400740    -0.335947610 
N2 N     1.508177370    -0.881489350    -0.377801140 
N3 N     2.249271800    -0.553991700    -0.440578290 
O1 O     1.219246770    -0.586388460    -0.311547550 
O2 O     2.222603350    -0.361349400    -0.418499020 
O3 O     2.427964930    -0.682989710    -0.475816970 
H1 H     0.221298980     0.264223480     0.265927480 
H2 H     0.546227480     0.065829750     0.231001330 
H3 H     0.535834830     0.321925740     0.246536120 
H4 H     0.115331890     0.268236720     0.203638290 
H5 H     0.125038590     0.014156110     0.188275200 
H6 H     0.661190040    -0.095016850     0.147772290 
H7 H     0.651235570     0.159171670     0.163118670 
H8 H     0.227396850     0.108621480     0.121466550 
H9 H     0.237344960    -0.145531100     0.106137090 
H10 H     0.773976000    -0.254521190     0.065601910 
H11 H     0.763195160    -0.000512380     0.080825740 
H12 H     0.338792970    -0.052130170     0.039205180 
H13 H     0.349950190    -0.306155460     0.023980070 
H14 H     0.886575950    -0.414358600    -0.016562440 
H15 H     0.874029670    -0.160537970    -0.001499180 
H16 H     0.448864370    -0.214119540    -0.043127310 
H17 H     0.462406450    -0.468078070    -0.058238460 
H18 H     0.998946120    -0.574556570    -0.098753370 
H19 H     0.983372700    -0.320862300    -0.083853590 
H20 H     0.557312050    -0.377360550    -0.125513420 
H21 H     0.574788200    -0.631412230    -0.140544480 
H22 H     1.111248100    -0.734716490    -0.180956400 
H23 H     1.090797470    -0.481002160    -0.166194450 
H24 H     0.663852750    -0.541451740    -0.207857960 
H25 H     0.687491650    -0.795999360    -0.222922570 
H26 H     1.224494930    -0.894054300    -0.263442200 
H27 H     1.194099910    -0.638933040    -0.248625440 
H28 H     0.770523840    -0.701856520    -0.289820330 
H29 H     0.798458970    -0.959305010    -0.305700880 
H30 H     1.215272270    -1.072148980    -0.359555220 
H31 H     1.546773930    -1.041166650    -0.398538130 
H32 H     1.917869400    -1.100171390    -0.449989520 
H33 H     2.246389210    -0.959346530    -0.478234530 
H34 H     1.830008980    -0.327292020    -0.366517400 
H35 H     1.497082410    -0.464917260    -0.337420260 

#END
data_-182.367_gel25_15_6133_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 63.3146
_cell_length_b 4.5286
_cell_length_c 16.0449
_cell_angle_alpha 90.0
_cell_angle_beta 68.693
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.121814070     0.609440780     0.096806090 
C2 C     0.100320970     0.434274870     0.147684440 
C3 C     0.079658190     0.631141570     0.192921300 
C4 C     0.058059340     0.458067120     0.243927500 
C5 C     0.037402040     0.654878220     0.289117890 
C6 C     0.015797930     0.481411510     0.339815660 
C7 C    -0.004874150     0.677881180     0.385084250 
C8 C    -0.026487480     0.503917120     0.435302090 
C9 C    -0.047168520     0.700002990     0.480800920 
C10 C    -0.068794940     0.525433980     0.530388600 
C11 C    -0.089460710     0.721241930     0.576359050 
C12 C    -0.111105450     0.546002850     0.625198730 
C13 C    -0.131662690     0.742248090     0.672178090 
C14 C    -0.153121360     0.562561200     0.720254320 
C15 C    -0.174150500     0.902353200     0.841269130 
C16 C    -0.200359820     1.258308540     0.950186150 
C17 C    -0.221285440     1.404652500     0.972026660 
C18 C    -0.229138090     1.590203730     1.045266150 
C19 C    -0.216005940     1.630848590     1.097553100 
C20 C    -0.195276800     1.488442390     1.077227410 
C21 C    -0.187347300     1.302158420     1.003847430 
N1 N    -0.172890780     0.744836480     0.766846730 
N2 N    -0.193713960     1.075338560     0.875219490 
N3 N    -0.224219900     1.827679670     1.175293410 
O1 O    -0.159697540     0.889640900     0.874610630 
O2 O    -0.212773330     1.849259950     1.222327940 
O3 O    -0.242083000     1.959440150     1.188720160 
H1 H     0.136280400     0.463636500     0.065103570 
H2 H     0.119492060     0.744908670     0.044304040 
H3 H     0.126268170     0.757861660     0.141693480 
H4 H     0.103265800     0.295661150     0.198434670 
H5 H     0.096568070     0.282260540     0.101695050 
H6 H     0.076704580     0.770131120     0.142185710 
H7 H     0.083392500     0.783272160     0.239011720 
H8 H     0.061023920     0.319113070     0.294632400 
H9 H     0.054344700     0.305983880     0.197788440 
H10 H     0.034463990     0.794303150     0.238450140 
H11 H     0.041086960     0.806495050     0.335431530 
H12 H     0.018739880     0.341777160     0.390429330 
H13 H     0.012116940     0.329956970     0.293449040 
H14 H    -0.007771920     0.818286850     0.334528220 
H15 H    -0.001235430     0.828559070     0.431725080 
H16 H    -0.023577090     0.363018280     0.485722420 
H17 H    -0.030136420     0.353681710     0.388575440 
H18 H    -0.050020230     0.842005030     0.430474840 
H19 H    -0.043574180     0.849104490     0.527902280 
H20 H    -0.065918180     0.382557010     0.580461680 
H21 H    -0.072428330     0.377202400     0.483166660 
H22 H    -0.092275260     0.865644440     0.526465530 
H23 H    -0.085909960     0.867765560     0.624110210 
H24 H    -0.108235890     0.400220310     0.674643580 
H25 H    -0.114750870     0.400932470     0.577277830 
H26 H    -0.134682180     0.889959990     0.623497730 
H27 H    -0.128312030     0.882310210     0.721564900 
H28 H    -0.150372050     0.418508120     0.769893360 
H29 H    -0.157294090     0.422573220     0.672868020 
H30 H    -0.185171090     0.760987030     0.741161860 
H31 H    -0.204565070     1.069272740     0.842262590 
H32 H    -0.231414990     1.371725960     0.930883130 
H33 H    -0.245168910     1.703922730     1.062722290 
H34 H    -0.185528500     1.525162080     1.119329070 
H35 H    -0.171326730     1.190027310     0.987133570 

#END
data_-182.265_gel25_19_136_final 
loop_
_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 35.0263
_cell_length_b 15.2744
_cell_length_c 4.0719
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.406319740     0.793219220     0.236545190 
C2 C     0.404919560     0.694582210     0.172552520 
C3 C     0.364848320     0.661554160     0.087959090 
C4 C     0.363139550     0.562966490     0.023138210 
C5 C     0.323083540     0.529959660    -0.061554100 
C6 C     0.321451370     0.431411240    -0.127510820 
C7 C     0.281412790     0.398283680    -0.212088970 
C8 C     0.279887030     0.299812570    -0.279828470 
C9 C     0.239855480     0.266513600    -0.363688410 
C10 C     0.238463660     0.168149670    -0.433781110 
C11 C     0.198413780     0.134662480    -0.515796560 
C12 C     0.197173980     0.036427140    -0.588716180 
C13 C     0.157023420     0.002886100    -0.665938420 
C14 C     0.156475180    -0.095359770    -0.739276150 
C15 C     0.107042480    -0.208521990    -0.686387990 
C16 C     0.048948990    -0.304692320    -0.681049700 
C17 C     0.011043670    -0.310724030    -0.793249970 
C18 C    -0.011053160    -0.383272270    -0.722662700 
C19 C     0.004752860    -0.450796830    -0.537954750 
C20 C     0.042150040    -0.446235600    -0.424589390 
C21 C     0.064400360    -0.373598470    -0.494925250 
N1 N     0.118381150    -0.129215700    -0.808382630 
N2 N     0.069208080    -0.229267540    -0.763176260 
N3 N    -0.018541910    -0.527915390    -0.461803350 
O1 O     0.128106660    -0.256186780    -0.529475620 
O2 O    -0.003589230    -0.587211000    -0.305091760 
O3 O    -0.051670420    -0.528577580    -0.559412490 
H1 H     0.435233480     0.815035650     0.295880710 
H2 H     0.396744050     0.829997040     0.021110120 
H3 H     0.387764810     0.811273490     0.441896750 
H4 H     0.415451810     0.659407700     0.389092850 
H5 H     0.424449910     0.677995860    -0.028488540 
H6 H     0.354268260     0.696764680    -0.128641460 
H7 H     0.345281030     0.678077970     0.289138260 
H8 H     0.373726680     0.527799160     0.239756150 
H9 H     0.382720500     0.546515050    -0.177986590 
H10 H     0.312458520     0.565253100    -0.277748260 
H11 H     0.303511880     0.546198280     0.139855490 
H12 H     0.332108030     0.396112710     0.088543580 
H13 H     0.341014690     0.415228680    -0.329066230 
H14 H     0.270694940     0.433791730    -0.427452010 
H15 H     0.261871650     0.414135030    -0.010034240 
H16 H     0.290682650     0.264303860    -0.064783840 
H17 H     0.299384650     0.284042850    -0.482315510 
H18 H     0.228967960     0.302306930    -0.577754670 
H19 H     0.220398000     0.281826120    -0.160480450 
H20 H     0.249492370     0.132365940    -0.220292660 
H21 H     0.257817360     0.152934850    -0.637888580 
H22 H     0.187239670     0.170776730    -0.727977160 
H23 H     0.179124610     0.149200970    -0.310731840 
H24 H     0.208586960     0.000383200    -0.377442470 
H25 H     0.216266810     0.021970850    -0.795511340 
H26 H     0.145212290     0.038608530    -0.876303560 
H27 H     0.138096390     0.015268640    -0.457243560 
H28 H     0.167600830    -0.131473310    -0.528754190 
H29 H     0.174615390    -0.110415250    -0.950414490 
H30 H     0.100158460    -0.091570410    -0.937067140 
H31 H     0.054327500    -0.184937290    -0.894572980 
H32 H    -0.001055350    -0.257762680    -0.937089850 
H33 H    -0.040193870    -0.388679170    -0.807247420 
H34 H     0.053490490    -0.499912250    -0.281821720 
H35 H     0.093429550    -0.368986070    -0.409092470 

#END
data_-182.040_gel25_2_1173_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.8853
_cell_length_b 34.6773
_cell_length_c 9.0243
_cell_angle_alpha 61.5881
_cell_angle_beta 119.1415
_cell_angle_gamma 93.0127
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.259674630     0.288952340     0.982823690 
C2 C     0.032016340     0.335339350     0.858975680 
C3 C     0.196299730     0.369763440     0.909957740 
C4 C    -0.029272290     0.416298800     0.786743590 
C5 C     0.135004320     0.450714720     0.837661590 
C6 C    -0.090610470     0.497279300     0.713794320 
C7 C     0.073229860     0.531732270     0.764582360 
C8 C    -0.152333560     0.578341200     0.639747510 
C9 C     0.010845010     0.612816970     0.690631430 
C10 C    -0.214600540     0.659484730     0.564544220 
C11 C    -0.052271460     0.693926140     0.616043310 
C12 C    -0.277525520     0.740667930     0.488477970 
C13 C    -0.115991380     0.774855890     0.542183670 
C14 C    -0.345082750     0.821371800     0.412370500 
C15 C    -0.196667990     0.857888460     0.608048390 
C16 C     0.009752070     0.901958430     0.778996570 
C17 C     0.168017850     0.937056660     0.778920890 
C18 C     0.220948820     0.951262210     0.908168370 
C19 C     0.115019560     0.930287090     1.039347980 
C20 C    -0.041952900     0.895541310     1.041988610 
C21 C    -0.095528690     0.881208230     0.912579950 
N1 N    -0.198081450     0.854395290     0.462928840 
N2 N    -0.033623700     0.889725170     0.643887090 
N3 N     0.170714920     0.945149560     1.177054480 
O1 O    -0.327541890     0.835650440     0.695189970 
O2 O     0.058238760     0.927912790     1.282714930 
O3 O     0.326843410     0.973987530     1.178506010 
H1 H     0.136422760     0.265076340     0.943259270 
H2 H     0.463053530     0.291080980     0.961243600 
H3 H     0.358304560     0.274798150     1.140924010 
H4 H    -0.172968400     0.332104470     0.879806070 
H5 H    -0.069493140     0.348227700     0.701241140 
H6 H     0.401662670     0.373004860     0.889282690 
H7 H     0.297823320     0.356906240     1.067794580 
H8 H    -0.234569420     0.413035370     0.807449220 
H9 H    -0.130702260     0.429116780     0.628962950 
H10 H     0.340729690     0.453911270     0.817372760 
H11 H     0.235765040     0.437964580     0.995311280 
H12 H    -0.296492220     0.494082270     0.733926200 
H13 H    -0.191143360     0.510018410     0.556167760 
H14 H     0.279816400     0.534818330     0.745132500 
H15 H     0.172663130     0.519092150     0.922005030 
H16 H    -0.359280820     0.575247290     0.658834040 
H17 H    -0.251201050     0.590991340     0.482362220 
H18 H     0.218789310     0.615760840     0.672513640 
H19 H     0.108132510     0.600297870     0.847719780 
H20 H    -0.423172110     0.656522010     0.582013710 
H21 H    -0.310820120     0.672060080     0.407498700 
H22 H     0.157633180     0.696717790     0.599884630 
H23 H     0.041609700     0.681549840     0.772589490 
H24 H    -0.488371320     0.737816910     0.503624610 
H25 H    -0.369641230     0.753195910     0.331895050 
H26 H     0.096055710     0.777931660     0.528266200 
H27 H    -0.030599210     0.763018010     0.696907470 
H28 H    -0.554286230     0.818706450     0.427995940 
H29 H    -0.432220400     0.834792190     0.256237310 
H30 H    -0.087222780     0.873343540     0.394109660 
H31 H     0.066048360     0.906247310     0.563051100 
H32 H     0.249859410     0.953221300     0.676152560 
H33 H     0.342264470     0.978157260     0.909635550 
H34 H    -0.120965040     0.880024990     1.145870000 
H35 H    -0.216795530     0.854340550     0.912593090 

#END
data_-181.976_gel25_2_5646_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 48.8936
_cell_length_b 13.8789
_cell_length_c 4.4638
_cell_angle_alpha 141.1872
_cell_angle_beta 102.5937
_cell_angle_gamma 48.8754
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.267823090    -0.048904690     0.696951020 
C2 C     0.309187280    -0.167489640     0.330962640 
C3 C     0.349982310    -0.298300170     0.310819600 
C4 C     0.391566540    -0.417809300    -0.054774540 
C5 C     0.432353800    -0.548661130    -0.075096370 
C6 C     0.473975830    -0.668898980    -0.442799310 
C7 C     0.514787300    -0.799731870    -0.463358690 
C8 C     0.556470610    -0.921117880    -0.834257260 
C9 C     0.597280240    -1.051531360    -0.854170730 
C10 C     0.639046170    -1.174436560    -1.229239740 
C11 C     0.679780800    -1.303635900    -1.246615980 
C12 C     0.721650910    -1.428376140    -1.626649750 
C13 C     0.762063950    -1.554172640    -1.635965680 
C14 C     0.803593020    -1.678457110    -2.020257120 
C15 C     0.843141510    -1.653713770    -1.567274270 
C16 C     0.893237250    -1.708525530    -1.250036640 
C17 C     0.932679830    -1.884118480    -1.395204170 
C18 C     0.946637700    -1.815439950    -1.041176080 
C19 C     0.921030190    -1.568717290    -0.535682950 
C20 C     0.881942270    -1.392075730    -0.383745660 
C21 C     0.867841770    -1.460247880    -0.737722470 
N1 N     0.842319960    -1.796159930    -2.027996630 
N2 N     0.881590080    -1.793483980    -1.630999800 
N3 N     0.935606460    -1.494451060    -0.157606800 
O1 O     0.813428190    -1.428388990    -1.148498760 
O2 O     0.914239790    -1.281530060     0.260463160 
O3 O     0.968359490    -1.649883210    -0.281830620 
H1 H     0.239249250     0.042798240     0.703225190 
H2 H     0.277714000    -0.193378650     0.501451010 
H3 H     0.254569430     0.095322710     1.171384240 
H4 H     0.298106380    -0.019995890     0.527711840 
H5 H     0.321024190    -0.306395480    -0.137547400 
H6 H     0.361081510    -0.445866590     0.114318510 
H7 H     0.338176630    -0.159377350     0.779569760 
H8 H     0.380446570    -0.270191600     0.141836550 
H9 H     0.403334330    -0.556625500    -0.523309230 
H10 H     0.443414400    -0.695918040    -0.270486740 
H11 H     0.420633560    -0.409773540     0.393263740 
H12 H     0.462911240    -0.521713890    -0.247809870 
H13 H     0.485692630    -0.807864440    -0.911196650 
H14 H     0.525753330    -0.946325030    -0.656349520 
H15 H     0.503135640    -0.660605070     0.004817290 
H16 H     0.545488480    -0.774674270    -0.642179250 
H17 H     0.568152650    -1.060556230    -1.302679060 
H18 H     0.608130050    -1.197151620    -1.043425710 
H19 H     0.585680260    -0.911836190    -0.386052750 
H20 H     0.628163200    -1.029080020    -1.041611860 
H21 H     0.650742430    -1.314845680    -1.697998940 
H22 H     0.690517130    -1.447952280    -1.430491040 
H23 H     0.668212120    -1.162922080    -0.778507910 
H24 H     0.710833310    -1.284415450    -1.445265760 
H25 H     0.733440860    -1.570534370    -2.096298520 
H26 H     0.773139970    -1.698131720    -1.814725470 
H27 H     0.750768370    -1.411883550    -1.169809790 
H28 H     0.793020070    -1.535424020    -1.838791850 
H29 H     0.816478940    -1.825322810    -2.493616140 
H30 H     0.867506140    -1.982069540    -2.366814830 
H31 H     0.904075960    -1.979212140    -1.995828240 
H32 H     0.952441760    -2.076098380    -1.790139860 
H33 H     0.976841750    -1.948432060    -1.147625430 
H34 H     0.862891640    -1.202135510     0.012066180 
H35 H     0.837646650    -1.325819470    -0.626684290 

#END
data_-181.895_gel25_2_396_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.3527
_cell_length_b 8.9885
_cell_length_c 6.7663
_cell_angle_alpha 69.4101
_cell_angle_beta 66.5169
_cell_angle_gamma 52.1135
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.737723980     0.070580600     0.454725860 
C2 C     0.724941090     0.086988770     0.243080840 
C3 C     0.653068000     0.135622960     0.272845870 
C4 C     0.639722720     0.152571640     0.062032690 
C5 C     0.567862670     0.201264820     0.091782980 
C6 C     0.554509360     0.218864590    -0.119348970 
C7 C     0.482684350     0.267463510    -0.089879830 
C8 C     0.469297840     0.286090860    -0.301440690 
C9 C     0.397557530     0.334237860    -0.272230300 
C10 C     0.384117380     0.354223740    -0.484328320 
C11 C     0.312547900     0.401269350    -0.455156360 
C12 C     0.299029760     0.422888700    -0.667875180 
C13 C     0.227838540     0.467172750    -0.637749310 
C14 C     0.215330860     0.488914750    -0.852496100 
C15 C     0.142239770     0.386162570    -0.825345190 
C16 C     0.050047550     0.339055950    -0.780913450 
C17 C    -0.021838890     0.430395820    -0.733433700 
C18 C    -0.049966470     0.334766820    -0.721145210 
C19 C    -0.006015380     0.145656290    -0.756585600 
C20 C     0.065179730     0.052574370    -0.803771580 
C21 C     0.093579950     0.148006250    -0.816274560 
N1 N     0.148177370     0.528100580    -0.827460180 
N2 N     0.074067950     0.445883860    -0.790124550 
N3 N    -0.035505160     0.043254540    -0.743540950 
O1 O     0.191730340     0.224823140    -0.853484640 
O2 O     0.004288840    -0.125433900    -0.766195720 
O3 O    -0.098344390     0.132467700    -0.710633540 
H1 H     0.789323030     0.036047320     0.428779630 
H2 H     0.700384190     0.204312640     0.522804540 
H3 H     0.732878790    -0.041042820     0.577834470 
H4 H     0.763923730    -0.047204920     0.175836610 
H5 H     0.731810340     0.196268420     0.120996410 
H6 H     0.614006840     0.269867050     0.340289090 
H7 H     0.646155430     0.026256620     0.394926350 
H8 H     0.678798170     0.018325430    -0.005337690 
H9 H     0.646664810     0.261919530    -0.059926660 
H10 H     0.528781010     0.335299320     0.159591060 
H11 H     0.560958950     0.091706130     0.213320340 
H12 H     0.593623650     0.084904380    -0.187279100 
H13 H     0.561386070     0.328520680    -0.240770210 
H14 H     0.443561010     0.401079040    -0.021229530 
H15 H     0.475885410     0.157445680     0.030872220 
H16 H     0.508504600     0.152645910    -0.370362370 
H17 H     0.475984960     0.396382800    -0.421971760 
H18 H     0.358329410     0.467193400    -0.202299330 
H19 H     0.390995830     0.223426690    -0.152644480 
H20 H     0.423497350     0.221580000    -0.554729400 
H21 H     0.390423630     0.465592280    -0.603567240 
H22 H     0.273103110     0.533252150    -0.383446730 
H23 H     0.306422910     0.289194890    -0.337348040 
H24 H     0.338741230     0.291404010    -0.740256160 
H25 H     0.304664620     0.536012580    -0.785245400 
H26 H     0.187608090     0.598132300    -0.564772740 
H27 H     0.222595090     0.352487520    -0.524845180 
H28 H     0.254516750     0.357897800    -0.924339690 
H29 H     0.219003810     0.604580340    -0.969153280 
H30 H     0.106070930     0.659851510    -0.803562220 
H31 H     0.037029450     0.582915090    -0.768710310 
H32 H    -0.055732070     0.577875010    -0.705993850 
H33 H    -0.105065960     0.403257370    -0.684740620 
H34 H     0.097753120    -0.094360010    -0.830392950 
H35 H     0.148626500     0.078087980    -0.852689500 

#END
data_-181.719_gel25_15_17417_final 
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 6.9878
_cell_length_b 8.7636
_cell_length_c 74.2332
_cell_angle_alpha 90.0
_cell_angle_beta 109.9823
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.174327670     1.023654690     0.732962930 
C2 C     0.103887730     0.858284710     0.728528680 
C3 C     0.142473160     0.794496170     0.710879700 
C4 C     0.072753430     0.629062960     0.706329870 
C5 C     0.111404720     0.565283310     0.688691080 
C6 C     0.042290720     0.399651520     0.684203540 
C7 C     0.080737740     0.335708970     0.666563400 
C8 C     0.012601100     0.169791530     0.662168330 
C9 C     0.050468260     0.105741700     0.644505630 
C10 C    -0.016368200    -0.060544000     0.640229980 
C11 C     0.020306720    -0.124477110     0.622506650 
C12 C    -0.044961740    -0.291204250     0.618370490 
C13 C    -0.010879080    -0.354158000     0.600489280 
C14 C    -0.076417830    -0.521087090     0.596669810 
C15 C    -0.062528680    -0.736653530     0.576010650 
C16 C    -0.045088090    -0.921132520     0.550758440 
C17 C    -0.026088970    -0.930376020     0.532520560 
C18 C    -0.028643460    -1.069861750     0.523759800 
C19 C    -0.050363070    -1.202052240     0.533263190 
C20 C    -0.069344060    -1.195620470     0.551294460 
C21 C    -0.066811770    -1.055959250     0.560127570 
N1 N    -0.048530910    -0.583030050     0.579499970 
N2 N    -0.041066050    -0.775963360     0.558548670 
N3 N    -0.053448410    -1.350419370     0.524043260 
O1 O    -0.089153000    -0.829153760     0.587164860 
O2 O    -0.061117630    -1.465258510     0.533191520 
O3 O    -0.048216240    -1.350946490     0.507694660 
H1 H     0.145242090     1.066212650     0.745628930 
H2 H     0.337746390     1.034352680     0.735626110 
H3 H     0.095204380     1.098841520     0.720954780 
H4 H    -0.059077880     0.850161640     0.726351460 
H5 H     0.181563070     0.786163250     0.740950240 
H6 H     0.305543890     0.802667930     0.713038970 
H7 H     0.064681390     0.866556780     0.698435180 
H8 H    -0.090285220     0.620960400     0.704175670 
H9 H     0.150583970     0.557123570     0.718783080 
H10 H     0.274375470     0.573677500     0.690825440 
H11 H     0.033183720     0.636956690     0.676224040 
H12 H    -0.120631780     0.391214640     0.682086190 
H13 H     0.120657200     0.328033530     0.696673220 
H14 H     0.243553110     0.344627370     0.668648870 
H15 H     0.001727680     0.406924220     0.654074380 
H16 H    -0.150096620     0.160791850     0.660124750 
H17 H     0.091964610     0.098613090     0.674652310 
H18 H     0.213005270     0.115405230     0.646501080 
H19 H    -0.029807550     0.176369830     0.631998450 
H20 H    -0.178680110    -0.070338390     0.638311140 
H21 H     0.064574660    -0.131204580     0.652716910 
H22 H     0.182365930    -0.113868940     0.624348440 
H23 H    -0.061929950    -0.054655190     0.609990180 
H24 H    -0.206620280    -0.301935310     0.616659560 
H25 H     0.038441970    -0.361251590     0.630843800 
H26 H     0.150219390    -0.343667970     0.601984990 
H27 H    -0.097664670    -0.286904280     0.587934990 
H28 H    -0.237540750    -0.532050340     0.594844630 
H29 H     0.009370930    -0.592875160     0.608787130 
H30 H    -0.026467060    -0.509964470     0.569936420 
H31 H    -0.019616230    -0.690029460     0.550411100 
H32 H    -0.009243350    -0.826724320     0.525211320 
H33 H    -0.014275420    -1.078489750     0.509759330 
H34 H    -0.085927850    -1.300612470     0.558254840 
H35 H    -0.081303810    -1.048875430     0.574095280 

#END
data_-181.678_gel25_19_525_final 
loop_
_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 8.1889
_cell_length_b 59.7406
_cell_length_c 4.4816
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.334159960     0.108537860     0.656255600 
C2 C     0.251290530     0.090081190     0.838067180 
C3 C     0.217108610     0.068919670     0.655896960 
C4 C     0.134374950     0.050340810     0.835785840 
C5 C     0.100267030     0.029183550     0.653692840 
C6 C     0.018084000     0.010590400     0.834208460 
C7 C    -0.016186040    -0.010575850     0.652426050 
C8 C    -0.097498710    -0.029193350     0.833807920 
C9 C    -0.132232050    -0.050356080     0.652252120 
C10 C    -0.212395480    -0.069006950     0.834726130 
C11 C    -0.248074100    -0.090132540     0.653060490 
C12 C    -0.326864130    -0.108826340     0.836789780 
C13 C    -0.364569140    -0.129803780     0.653706750 
C14 C    -0.442658970    -0.148297410     0.841975010 
C15 C    -0.629714120    -0.170320420     0.530020510 
C16 C    -0.778501270    -0.197413090     0.199474110 
C17 C    -0.759789160    -0.217423620     0.037429940 
C18 C    -0.886202490    -0.225849200    -0.133177080 
C19 C    -1.033326340    -0.214221220    -0.142828580 
C20 C    -1.054546150    -0.194417220     0.015550290 
C21 C    -0.928073970    -0.185917500     0.186928800 
N1 N    -0.482276470    -0.168356300     0.671209720 
N2 N    -0.644888970    -0.190099050     0.365636960 
N3 N    -1.167901130    -0.223049050    -0.323668000 
O1 O    -0.736839030    -0.156258370     0.549160980 
O2 O    -1.294584700    -0.212156420    -0.333945850 
O3 O    -1.145806310    -0.240835500    -0.454297150 
H1 H     0.357309820     0.123423500     0.791672210 
H2 H     0.451347810     0.102827600     0.566918820 
H3 H     0.258164210     0.113589820     0.467020820 
H4 H     0.136162540     0.096388720     0.930437610 
H5 H     0.327951460     0.085737170     1.030122260 
H6 H     0.332261590     0.062600350     0.563164790 
H7 H     0.140296240     0.073247630     0.463693100 
H8 H     0.019267550     0.056669840     0.928481790 
H9 H     0.211255190     0.046030670     1.027936060 
H10 H     0.215314280     0.022879040     0.560447500 
H11 H     0.023051130     0.033474380     0.461937410 
H12 H    -0.096888680     0.016898600     0.927691650 
H13 H     0.095411550     0.006300010     1.025834830 
H14 H     0.098693110    -0.016843270     0.558043740 
H15 H    -0.094051970    -0.006310890     0.461453530 
H16 H    -0.212191640    -0.022914000     0.928748910 
H17 H    -0.019408360    -0.033476210     1.024430780 
H18 H    -0.017688580    -0.056581250     0.556026250 
H19 H    -0.211070520    -0.046104060     0.462587290 
H20 H    -0.326589230    -0.062758420     0.931946540 
H21 H    -0.133178730    -0.073311720     1.023709410 
H22 H    -0.134152120    -0.096323620     0.554068260 
H23 H    -0.328350400    -0.085876060     0.465547300 
H24 H    -0.440163660    -0.102584460     0.937353490 
H25 H    -0.245972200    -0.113199890     1.023205340 
H26 H    -0.252291120    -0.136186130     0.551004100 
H27 H    -0.448327370    -0.125629110     0.471780550 
H28 H    -0.555965030    -0.142186690     0.940954990 
H29 H    -0.361459160    -0.153236460     1.024144240 
H30 H    -0.396616680    -0.180329720     0.650174860 
H31 H    -0.548409850    -0.200582080     0.365142700 
H32 H    -0.644642120    -0.226381330     0.046189290 
H33 H    -0.873361580    -0.241188750    -0.258692490 
H34 H    -1.170501650    -0.185831970     0.002891220 
H35 H    -0.942409010    -0.170597940     0.311082740 

#END
data_-181.614_gel25_4_3056_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 44.8083
_cell_length_b 4.4755
_cell_length_c 8.0571
_cell_angle_alpha 90.0
_cell_angle_beta 43.1751
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.782376050     0.502466150     0.356259390 
C2 C     0.820215870     0.695957090     0.264144730 
C3 C     0.861502540     0.515748360     0.133997450 
C4 C     0.899572500     0.707256180     0.040892460 
C5 C     0.940849760     0.527108290    -0.089294570 
C6 C     0.978939140     0.719104350    -0.183084080 
C7 C     1.020237590     0.539299650    -0.313220730 
C8 C     1.058360730     0.731943380    -0.408096530 
C9 C     1.099661320     0.552473400    -0.537790570 
C10 C     1.137831310     0.745920580    -0.634106870 
C11 C     1.179076560     0.566575890    -0.762600020 
C12 C     1.217308320     0.760932650    -0.860659060 
C13 C     1.258298670     0.580706990    -0.985907150 
C14 C     1.296140240     0.779475560    -1.083318330 
C15 C     1.337129000     0.444399950    -1.065308560 
C16 C     1.388876960     0.100793050    -1.127459800 
C17 C     1.430255520    -0.033618770    -1.306820610 
C18 C     1.445225640    -0.222443320    -1.244370150 
C19 C     1.418691640    -0.278439970    -1.000154510 
C20 C     1.377689910    -0.148009270    -0.819862090 
C21 C     1.362567830     0.041512160    -0.881770920 
N1 N     1.335411230     0.612246200    -1.200114420 
N2 N     1.376319760     0.288078940    -1.206218440 
N3 N     1.434344120    -0.478834650    -0.932594310 
O1 O     1.307487160     0.435606440    -0.844627730 
O2 O     1.409436650    -0.535692630    -0.716888070 
O3 O     1.471486000    -0.578032080    -1.096067640 
H1 H     0.753368540     0.636660070     0.448043900 
H2 H     0.791125550     0.384338060     0.206607140 
H3 H     0.773449190     0.334155830     0.484950610 
H4 H     0.810275860     0.816822190     0.416623130 
H5 H     0.827761840     0.867157780     0.140523020 
H6 H     0.871464100     0.394514210    -0.018573110 
H7 H     0.853990150     0.344429870     0.257638270 
H8 H     0.889591170     0.828447110     0.193504670 
H9 H     0.907048890     0.878511750    -0.082658150 
H10 H     0.950783120     0.405394570    -0.241600380 
H11 H     0.933418000     0.356316570     0.034374850 
H12 H     0.968997850     0.841038030    -0.030836480 
H13 H     0.986367680     0.889741940    -0.306843220 
H14 H     1.030099000     0.416509450    -0.464965910 
H15 H     1.012869880     0.369428470    -0.189226220 
H16 H     1.048474200     0.855248760    -0.256471210 
H17 H     1.065758270     0.901408630    -0.532421190 
H18 H     1.109441990     0.427946260    -0.688717570 
H19 H     1.092339710     0.384123780    -0.413105420 
H20 H     1.128001450     0.871361280    -0.483392370 
H21 H     1.145246880     0.913486630    -0.759529810 
H22 H     1.188795140     0.439459800    -0.912434630 
H23 H     1.171777800     0.400700720    -0.636714360 
H24 H     1.207483750     0.889480740    -0.711109250 
H25 H     1.224820670     0.925533180    -0.988007420 
H26 H     1.268409320     0.450225820    -1.135503560 
H27 H     1.251236230     0.421165640    -0.857920100 
H28 H     1.286566700     0.906407260    -0.934729170 
H29 H     1.304735400     0.939591620    -1.215334470 
H30 H     1.360567540     0.613951230    -1.382353340 
H31 H     1.398667900     0.311538210    -1.387715870 
H32 H     1.450730000     0.011245610    -1.496819300 
H33 H     1.476920010    -0.327109170    -1.380337140 
H34 H     1.357964510    -0.196516160    -0.632013630 
H35 H     1.330887790     0.144508300    -0.744434330 

#END
data_-181.549_gel25_61_9870_final 
loop_
_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 8.8869
_cell_length_b 9.477
_cell_length_c 50.8425
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.693264350     0.374062010     0.368091250 
C2 C     0.789211220     0.448899230     0.388814690 
C3 C     0.695340120     0.523224810     0.409916240 
C4 C     0.790248310     0.598302630     0.430761530 
C5 C     0.696401620     0.672553850     0.451861320 
C6 C     0.791490450     0.747134180     0.472746650 
C7 C     0.697824960     0.821500320     0.493855430 
C8 C     0.793137530     0.895308930     0.514804630 
C9 C     0.699683640     0.970030210     0.535898100 
C10 C     0.795265660     1.042826610     0.556932450 
C11 C     0.701981030     1.118289490     0.577953860 
C12 C     0.797858940     1.189885210     0.599092880 
C13 C     0.704398810     1.266964040     0.619867780 
C14 C     0.802460380     1.337266680     0.640850780 
C15 C     0.734840500     1.385048780     0.686833820 
C16 C     0.639780930     1.469983320     0.730536620 
C17 C     0.541547370     1.567278380     0.742462530 
C18 C     0.526208210     1.572554920     0.769491650 
C19 C     0.609683610     1.479787050     0.784887340 
C20 C     0.707414960     1.382755000     0.773523850 
C21 C     0.723080220     1.377126090     0.746425900 
N1 N     0.715954710     1.413484440     0.660658560 
N2 N     0.648494290     1.471797390     0.703167440 
N3 N     0.594106420     1.484915400     0.813578520 
O1 O     0.817756130     1.292372890     0.694902390 
O2 O     0.666754630     1.400067900     0.826601320 
O3 O     0.509219190     1.573932590     0.822882290 
H1 H     0.763041140     0.321796650     0.353304410 
H2 H     0.621332910     0.293797050     0.377111890 
H3 H     0.619890980     0.448820660     0.357862130 
H4 H     0.862528330     0.526371730     0.379207090 
H5 H     0.864226940     0.372373260     0.398285990 
H6 H     0.621834140     0.445783180     0.419533950 
H7 H     0.620274790     0.599911780     0.400457080 
H8 H     0.863732450     0.675697360     0.421133680 
H9 H     0.865283180     0.521541340     0.440201720 
H10 H     0.622675890     0.595230670     0.461453010 
H11 H     0.621620210     0.749578580     0.442437700 
H12 H     0.865318630     0.824367350     0.463155690 
H13 H     0.866185220     0.670029520     0.482171630 
H14 H     0.623600730     0.744379320     0.503386600 
H15 H     0.623550000     0.899018100     0.484450920 
H16 H     0.867601930     0.972205070     0.505271800 
H17 H     0.867183480     0.817664350     0.524232340 
H18 H     0.624654250     0.893312880     0.545349720 
H19 H     0.626247790     1.048238020     0.526494260 
H20 H     0.870719890     1.119125840     0.547475990 
H21 H     0.868257500     0.964444200     0.566400190 
H22 H     0.625751800     1.042313890     0.587316110 
H23 H     0.629905970     1.197464510     0.568526510 
H24 H     0.874752510     1.265124100     0.589709190 
H25 H     0.869199120     1.110466280     0.608660030 
H26 H     0.626597280     1.192966310     0.629357060 
H27 H     0.635750000     1.348566830     0.610493810 
H28 H     0.878506150     1.412841900     0.631598820 
H29 H     0.871335410     1.258764620     0.651025570 
H30 H     0.646396460     1.490980140     0.654722140 
H31 H     0.583648100     1.545255040     0.694378490 
H32 H     0.476900560     1.639243040     0.730308600 
H33 H     0.451222780     1.646792510     0.778887570 
H34 H     0.770457810     1.312294490     0.786089420 
H35 H     0.798268920     1.302600020     0.737292100 

#END
data_-181.336_gel25_14_2588_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.0177
_cell_length_b 4.4639
_cell_length_c 62.13
_cell_angle_alpha 90.0
_cell_angle_beta 101.1941
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.217853460     0.812360620     0.117064360 
C2 C     0.226716580     0.996652440     0.096558160 
C3 C     0.228705290     0.803258110     0.076264410 
C4 C     0.237373430     0.985457810     0.055652560 
C5 C     0.239292580     0.792117190     0.035364180 
C6 C     0.247319680     0.974706920     0.014747650 
C7 C     0.249330900     0.781718430    -0.005554470 
C8 C     0.256356200     0.964800700    -0.026179480 
C9 C     0.258788990     0.772210360    -0.046489510 
C10 C     0.264494920     0.955890790    -0.067126650 
C11 C     0.267937040     0.763592520    -0.087421150 
C12 C     0.272064890     0.947935000    -0.108075490 
C13 C     0.277995650     0.755196870    -0.128264850 
C14 C     0.281386540     0.943983450    -0.148732480 
C15 C     0.436541030     0.619556550    -0.170014960 
C16 C     0.544743430     0.275691880    -0.196178180 
C17 C     0.496834060     0.123325400    -0.216254250 
C18 C     0.612090360    -0.052306180    -0.224438240 
C19 C     0.777335120    -0.076813280    -0.212498880 
C20 C     0.827475250     0.071804970    -0.192624430 
C21 C     0.712268890     0.248181070    -0.184366150 
N1 N     0.289905390     0.765214070    -0.168136960 
N2 N     0.420610940     0.447833830    -0.189122070 
N3 N     0.900227400    -0.263062490    -0.221070500 
O1 O     0.567641240     0.640904780    -0.156420290 
O2 O     1.042601560    -0.291048470    -0.209747160 
O3 O     0.853314150    -0.380166380    -0.239089160 
H1 H     0.216380050     0.955846290     0.131284920 
H2 H     0.103038990     0.673980820     0.114565350 
H3 H     0.327252080     0.662081890     0.121174630 
H4 H     0.340700040     1.138022370     0.099664210 
H5 H     0.118124710     1.150375600     0.093132010 
H6 H     0.114714140     0.661509540     0.073149280 
H7 H     0.337419630     0.649424460     0.079672460 
H8 H     0.351350420     1.127166840     0.058778240 
H9 H     0.128646560     1.139237300     0.052263460 
H10 H     0.125505290     0.649925330     0.032263480 
H11 H     0.348239880     0.638822970     0.038725350 
H12 H     0.361014970     1.117108670     0.017852410 
H13 H     0.138283560     1.127834060     0.011389980 
H14 H     0.135943100     0.638525510    -0.008617620 
H15 H     0.358732100     0.629397150    -0.002236340 
H16 H     0.369525630     1.108486770    -0.023103400 
H17 H     0.146740170     1.116673110    -0.029508260 
H18 H     0.146063580     0.627394110    -0.049510420 
H19 H     0.368917430     0.621512020    -0.043211560 
H20 H     0.376819660     1.101580990    -0.064080270 
H21 H     0.153958720     1.105712630    -0.070443890 
H22 H     0.156243290     0.616345500    -0.090409550 
H23 H     0.379172820     0.615538220    -0.084180900 
H24 H     0.383094240     1.096555340    -0.105031920 
H25 H     0.160084670     1.094533040    -0.111409850 
H26 H     0.167855310     0.604678040    -0.131456180 
H27 H     0.391629480     0.613791820    -0.125207080 
H28 H     0.392290510     1.090884220    -0.145807970 
H29 H     0.168216210     1.085568700    -0.152585240 
H30 H     0.183918430     0.742157100    -0.179711700 
H31 H     0.305996390     0.446118010    -0.199258090 
H32 H     0.367710830     0.143651310    -0.225455600 
H33 H     0.576876820    -0.170505200    -0.239825400 
H34 H     0.956873240     0.047681080    -0.183794450 
H35 H     0.748959130     0.364925650    -0.168996110 

#END
data_-181.212_gel25_14_934_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.4796
_cell_length_b 61.6195
_cell_length_c 8.7592
_cell_angle_alpha 90.0
_cell_angle_beta 115.3824
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.235048470     0.883422360     0.966725620 
C2 C     1.382223440     0.903579140     0.923027900 
C3 C     1.165708510     0.923783520     0.893705710 
C4 C     1.310879000     0.944046230     0.850083630 
C5 C     1.094486550     0.964245260     0.820839050 
C6 C     1.240615790     0.984512320     0.777851630 
C7 C     1.024467840     1.004724700     0.748486270 
C8 C     1.171979270     1.024999790     0.706491070 
C9 C     0.955828880     1.045219720     0.676679320 
C10 C     1.105109940     1.065506390     0.635990350 
C11 C     0.888348330     1.085710770     0.605174780 
C12 C     1.039690320     1.106013970     0.566045100 
C13 C     0.820367430     1.126114720     0.532878090 
C14 C     0.976966180     1.146230180     0.494695890 
C15 C     0.486912460     1.167251240     0.313234940 
C16 C     0.016237680     1.193206040     0.171816360 
C17 C    -0.114092710     1.213172340     0.192754440 
C18 C    -0.404811950     1.221188520     0.068478750 
C19 C    -0.568306370     1.209189570    -0.078723520 
C20 C    -0.444001210     1.189421260    -0.102125500 
C21 C    -0.152504050     1.181331270     0.022195920 
N1 N     0.769957000     1.165545130     0.459842560 
N2 N     0.310402530     1.186317290     0.303366660 
N3 N    -0.877083660     1.217583710    -0.211016000 
O1 O     0.400913920     1.153546380     0.202455510 
O2 O    -1.022033870     1.206288580    -0.336466490 
O3 O    -0.972442300     1.235435910    -0.188374260 
H1 H     1.394650130     0.869258980     0.987204020 
H2 H     1.200600600     0.885986370     1.081773640 
H3 H     0.993477500     0.879461620     0.865037460 
H4 H     1.421109210     0.900412660     0.809690690 
H5 H     1.627285560     0.906860900     1.024877470 
H6 H     1.126447310     0.926959250     1.007043950 
H7 H     0.920404410     0.920519750     0.791706610 
H8 H     1.350127360     0.940860100     0.736776550 
H9 H     1.556164890     0.947291290     0.952125340 
H10 H     1.054623570     0.967407030     0.934001180 
H11 H     0.849441500     0.961027490     0.718522450 
H12 H     1.280773080     0.981346390     0.664784890 
H13 H     1.485582110     0.987726730     0.880266650 
H14 H     0.983307360     1.007850020     0.861319930 
H15 H     0.779910830     1.001548840     0.645626170 
H16 H     1.213837510     1.021861350     0.593888980 
H17 H     1.416278260     1.028186470     0.809560900 
H18 H     0.912527920     1.048304400     0.788937090 
H19 H     0.712152280     1.042082520     0.572991090 
H20 H     1.149662980     1.062395930     0.524160700 
H21 H     1.348249100     1.068683040     0.740048040 
H22 H     0.841768030     1.088764970     0.716483110 
H23 H     0.646210820     1.082609080     0.500258160 
H24 H     1.088288520     1.102904260     0.455467850 
H25 H     1.280960000     1.109209720     0.671599420 
H26 H     0.768917830     1.129371870     0.642365540 
H27 H     0.582343090     1.123189010     0.425130200 
H28 H     1.023845250     1.143239420     0.384096360 
H29 H     1.213761000     1.149942090     0.600759070 
H30 H     0.833091400     1.177207290     0.548625010 
H31 H     0.404321560     1.196555100     0.402553490 
H32 H     0.014981180     1.222421280     0.307948490 
H33 H    -0.507503430     1.236490270     0.083047070 
H34 H    -0.577534100     1.180540600    -0.218076150 
H35 H    -0.052643700     1.166045190     0.006151570 

#END
data_-180.128_gel25_15_2621_final 
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 15.7341
_cell_length_b 4.5091
_cell_length_c 60.3895
_cell_angle_alpha 90.0
_cell_angle_beta 82.816
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.470672760     1.133965770     0.120088480 
C2 C     0.497898380     1.312204700     0.098828650 
C3 C     0.524207490     1.116477330     0.078409650 
C4 C     0.551473410     1.292613040     0.057045860 
C5 C     0.577740280     1.096936440     0.036632440 
C6 C     0.604681430     1.273424180     0.015265100 
C7 C     0.631008790     1.078097630    -0.005163160 
C8 C     0.657444640     1.255019530    -0.026537050 
C9 C     0.683993560     1.060106710    -0.046975240 
C10 C     0.709765450     1.237550210    -0.068358650 
C11 C     0.736809310     1.042981430    -0.088784370 
C12 C     0.761790610     1.220995360    -0.110181820 
C13 C     0.789985090     1.026142020    -0.130506720 
C14 C     0.814337260     1.208556360    -0.151718470 
C15 C     0.916610400     0.865121090    -0.172298420 
C16 C     1.001781330     0.507654270    -0.198095400 
C17 C     1.003953560     0.363573830    -0.218826950 
C18 C     1.070371540     0.174481600    -0.226422930 
C19 C     1.135569300     0.127961920    -0.213226000 
C20 C     1.134738760     0.268037710    -0.192685360 
C21 C     1.068252350     0.457858760    -0.185013360 
N1 N     0.842826200     1.027829220    -0.171271740 
N2 N     0.932475600     0.694496820    -0.191703560 
N3 N     1.206181860    -0.072651390    -0.221168600 
O1 O     0.963754050     0.871780840    -0.157778730 
O2 O     1.264562250    -0.099351420    -0.209651500 
O3 O     1.202691940    -0.202229190    -0.238891070 
H1 H     0.452136280     1.278997310     0.134384310 
H2 H     0.416021780     0.990632400     0.118091200 
H3 H     0.522838670     0.991796340     0.124208370 
H4 H     0.551389480     1.458588290     0.101443430 
H5 H     0.445314930     1.457974690     0.095399480 
H6 H     0.470726000     0.969716730     0.075786230 
H7 H     0.576875580     0.970600280     0.081820160 
H8 H     0.604935580     1.439336150     0.059680140 
H9 H     0.498777060     1.438440070     0.053654820 
H10 H     0.524349280     0.949750890     0.034023870 
H11 H     0.630578330     0.951594610     0.039993540 
H12 H     0.658019090     1.420813580     0.017877750 
H13 H     0.551795160     1.418596960     0.011908100 
H14 H     0.577785220     0.929950460    -0.007732950 
H15 H     0.684121850     0.933732060    -0.001848880 
H16 H     0.710537810     1.403646320    -0.023954220 
H17 H     0.604237760     1.398927680    -0.029860860 
H18 H     0.631070840     0.910396740    -0.049501230 
H19 H     0.737512960     0.917375090    -0.043706700 
H20 H     0.762447100     1.388109950    -0.065806890 
H21 H     0.656090590     1.379385110    -0.071664720 
H22 H     0.684393510     0.890926570    -0.091276280 
H23 H     0.790918540     0.902913970    -0.085561780 
H24 H     0.813792020     1.374387120    -0.107633850 
H25 H     0.707422750     1.359563130    -0.113496020 
H26 H     0.738625460     0.870884760    -0.133205090 
H27 H     0.845483110     0.892735250    -0.127488040 
H28 H     0.866427470     1.360214080    -0.149288980 
H29 H     0.760008370     1.341989020    -0.155550560 
H30 H     0.805433290     1.016625770    -0.183600590 
H31 H     0.889096350     0.705691180    -0.202629680 
H32 H     0.952843990     0.401086510    -0.229008800 
H33 H     1.072765640     0.062447140    -0.242303130 
H34 H     1.186452950     0.226735310    -0.182879630 
H35 H     1.066596970     0.568256870    -0.169141280 

#END
data_-179.229_gel25_2_839_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.4405
_cell_length_b 10.132
_cell_length_c 24.7991
_cell_angle_alpha 56.0683
_cell_angle_beta 113.8787
_cell_angle_gamma 146.3496
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.072296880     0.587190760     0.781000110 
C2 C    -0.098604950     0.546767650     0.726712390 
C3 C    -0.169056940     0.403326280     0.696123210 
C4 C    -0.340233350     0.361626580     0.641803060 
C5 C    -0.410739100     0.218137900     0.611244120 
C6 C    -0.582719820     0.175716950     0.557099980 
C7 C    -0.653314980     0.032366140     0.526464100 
C8 C    -0.826527010    -0.011217100     0.472599220 
C9 C    -0.896846080    -0.153980560     0.441789070 
C10 C    -1.071671670    -0.199112010     0.388292810 
C11 C    -1.140928190    -0.340471710     0.357171410 
C12 C    -1.317685420    -0.387481210     0.304113650 
C13 C    -1.383577850    -0.525353520     0.272423580 
C14 C    -1.561182360    -0.571263600     0.219731000 
C15 C    -1.455944470    -0.553309550     0.138122500 
C16 C    -1.418164870    -0.622989070     0.064891930 
C17 C    -1.534937390    -0.819815620     0.053689130 
C18 C    -1.426976990    -0.753164280     0.004729270 
C19 C    -1.199722920    -0.487074860    -0.033650940 
C20 C    -1.081020790    -0.289263320    -0.023456100 
C21 C    -1.188726580    -0.355317960     0.025584650 
N1 N    -1.623409610    -0.698632270     0.188001170 
N2 N    -1.539765810    -0.707451430     0.115264120 
N3 N    -1.083942570    -0.414939180    -0.085630760 
O1 O    -1.255523780    -0.313494330     0.115783770 
O2 O    -0.882106800    -0.179225840    -0.118098520 
O3 O    -1.195921420    -0.594889710    -0.093585570 
H1 H     0.119340770     0.689620140     0.802016800 
H2 H    -0.023563480     0.397424960     0.820798260 
H3 H     0.253823110     0.704947350     0.762274320 
H4 H    -0.000651670     0.739157790     0.688234320 
H5 H    -0.275984270     0.434156170     0.746358390 
H6 H    -0.266968520     0.210787410     0.734606620 
H7 H     0.008367290     0.515975600     0.676407430 
H8 H    -0.242259430     0.554188220     0.603347570 
H9 H    -0.517536870     0.249038560     0.661563920 
H10 H    -0.508224130     0.025809560     0.649715330 
H11 H    -0.233517990     0.330989310     0.591328940 
H12 H    -0.485363910     0.368003310     0.518654960 
H13 H    -0.759964150     0.062729570     0.577060210 
H14 H    -0.749868920    -0.159538760     0.564937380 
H15 H    -0.476165660     0.145822450     0.506261660 
H16 H    -0.730257640     0.180602590     0.434194960 
H17 H    -1.003839580    -0.125105030     0.492874730 
H18 H    -0.991991730    -0.345269910     0.480223530 
H19 H    -0.719649960    -0.039401420     0.421180520 
H20 H    -0.977028490    -0.007978450     0.349990200 
H21 H    -1.249290140    -0.314607870     0.409003120 
H22 H    -1.234115960    -0.530936730     0.395473220 
H23 H    -0.963562450    -0.224026780     0.335982020 
H24 H    -1.225228580    -0.197231830     0.266060690 
H25 H    -1.496002690    -0.505670350     0.325435920 
H26 H    -1.475501950    -0.715683230     0.309998610 
H27 H    -1.206735150    -0.405116720     0.249722510 
H28 H    -1.469116640    -0.382174240     0.181575420 
H29 H    -1.742566870    -0.694679080     0.240676850 
H30 H    -1.787377370    -0.896712500     0.205209450 
H31 H    -1.709024750    -0.904584150     0.137356370 
H32 H    -1.712100090    -1.026821650     0.083853710 
H33 H    -1.514675390    -0.902393580    -0.004347990 
H34 H    -0.904677450    -0.084633110    -0.054210250 
H35 H    -1.099357010    -0.204607220     0.034154110 

#END
data_-178.954_gel25_2_8634_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.4079
_cell_length_b 14.3444
_cell_length_c 26.4686
_cell_angle_alpha 98.9255
_cell_angle_beta 66.0978
_cell_angle_gamma 142.5965
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.321490340     0.055254110     0.751931860 
C2 C     0.533944550     0.179507710     0.704584910 
C3 C     0.273304220     0.103386040     0.669488380 
C4 C     0.482743880     0.226651190     0.622044470 
C5 C     0.222065010     0.150544640     0.586976390 
C6 C     0.430948760     0.273962500     0.539691860 
C7 C     0.170830160     0.198067900     0.504562050 
C8 C     0.378700380     0.321664120     0.457527400 
C9 C     0.119734140     0.246028820     0.422254150 
C10 C     0.326206380     0.369834480     0.375548010 
C11 C     0.069235670     0.294426910     0.340015950 
C12 C     0.273966870     0.418458290     0.293698910 
C13 C     0.020585530     0.342914580     0.257689660 
C14 C     0.229825450     0.468987260     0.211825980 
C15 C     0.156459460     0.386276550     0.124665350 
C16 C    -0.051427040     0.279915840     0.044489680 
C17 C    -0.392706970     0.193117140     0.028006970 
C18 C    -0.355172020     0.156950100    -0.023766940 
C19 C     0.027069310     0.207801610    -0.059675750 
C20 C     0.368530910     0.293744980    -0.044264040 
C21 C     0.332153020     0.330269730     0.007614600 
N1 N    -0.001261320     0.400060970     0.176260550 
N2 N    -0.116356030     0.311175020     0.097402740 
N3 N     0.068848530     0.169682100    -0.114636900 
O1 O     0.502580630     0.436130890     0.104584180 
O2 O     0.400415060     0.210841890    -0.144363460 
O3 O    -0.230829450     0.098720630    -0.127663860 
H1 H     0.513756000     0.112795730     0.776338300 
H2 H    -0.035216910    -0.025257730     0.782704680 
H3 H     0.318293760    -0.019236520     0.733395730 
H4 H     0.893790610     0.260749220     0.675150460 
H5 H     0.543563110     0.255021170     0.724141230 
H6 H    -0.087029810     0.021955420     0.698917180 
H7 H     0.263722470     0.027848600     0.649865450 
H8 H     0.843020890     0.308046210     0.592641230 
H9 H     0.492264540     0.302134760     0.641709300 
H10 H    -0.138465800     0.068880370     0.616388160 
H11 H     0.213454370     0.075373280     0.567182820 
H12 H     0.791594520     0.355723950     0.510308180 
H13 H     0.439217220     0.349032940     0.559521450 
H14 H    -0.190235940     0.115864060     0.533962020 
H15 H     0.164080470     0.123507120     0.484532330 
H16 H     0.740037540     0.404091800     0.428200620 
H17 H     0.384542140     0.395981540     0.477608040 
H18 H    -0.242201550     0.162975080     0.451594470 
H19 H     0.116082880     0.172443530     0.401900530 
H20 H     0.688603920     0.453280350     0.346346170 
H21 H     0.328078840     0.442969200     0.395961640 
H22 H    -0.293979350     0.210143360     0.369195880 
H23 H     0.070545260     0.222388350     0.319210500 
H24 H     0.637872120     0.503335550     0.264775890 
H25 H     0.269556140     0.489778770     0.314566480 
H26 H    -0.344416490     0.257304890     0.286126180 
H27 H     0.033634130     0.274841610     0.235684600 
H28 H     0.591265840     0.553096330     0.182750610 
H29 H     0.216679510     0.538210220     0.232144940 
H30 H    -0.288926310     0.357378070     0.191498640 
H31 H    -0.395829390     0.274508450     0.117935150 
H32 H    -0.689660060     0.153910880     0.056272890 
H33 H    -0.614894180     0.090341920    -0.036905850 
H34 H     0.660691280     0.331338060    -0.073222960 
H35 H     0.593534560     0.396772480     0.020231440 

#END
data_-178.946_gel25_4_7742_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 8.0895
_cell_length_b 4.4833
_cell_length_c 30.2208
_cell_angle_alpha 90.0
_cell_angle_beta 91.4595
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.055304150     0.448827740     0.784225030 
C2 C    -0.022149630     0.631418970     0.821100640 
C3 C    -0.051521530     0.449233350     0.863010570 
C4 C    -0.128812580     0.629896270     0.900126600 
C5 C    -0.158110430     0.447786680     0.942027850 
C6 C    -0.234836770     0.629065850     0.979170240 
C7 C    -0.264294340     0.447269280     1.021090000 
C8 C    -0.340128250     0.629398120     1.058277450 
C9 C    -0.370054380     0.447836380     1.100192130 
C10 C    -0.444709820     0.631035460     1.137441530 
C11 C    -0.475603830     0.449381890     1.179286380 
C12 C    -0.548850330     0.633809970     1.216615790 
C13 C    -0.581845670     0.450780370     1.258175040 
C14 C    -0.654417780     0.639739680     1.295107520 
C15 C    -0.837701010     0.325707950     1.338899270 
C16 C    -0.981112310    -0.006139990     1.392696330 
C17 C    -0.957188790    -0.167461540     1.432282540 
C18 C    -1.082576610    -0.339723950     1.449090820 
C19 C    -1.233914840    -0.351783620     1.426229740 
C20 C    -1.260316090    -0.194159330     1.387054910 
C21 C    -1.134887960    -0.021126280     1.370099840 
N1 N    -0.689550510     0.469086730     1.334862210 
N2 N    -0.848181800     0.161808320     1.378080580 
N3 N    -1.367431560    -0.534388280     1.443842800 
O1 O    -0.949131080     0.342695040     1.311159420 
O2 O    -1.501956270    -0.528457100     1.424278060 
O3 O    -1.336659600    -0.682628800     1.477157220 
H1 H     0.075099350     0.584267900     0.754750300 
H2 H     0.175061060     0.357266840     0.795033010 
H3 H    -0.024091490     0.261185660     0.774463370 
H4 H    -0.139980970     0.725995490     0.809104810 
H5 H     0.057726900     0.821891740     0.829460970 
H6 H     0.066336580     0.354294440     0.875029490 
H7 H    -0.131547410     0.258614020     0.854682530 
H8 H    -0.246627620     0.724798510     0.888088300 
H9 H    -0.048723560     0.820461390     0.908419130 
H10 H    -0.040366410     0.352337170     0.954017720 
H11 H    -0.238531270     0.257621480     0.933774940 
H12 H    -0.352505130     0.724751900     0.967172870 
H13 H    -0.154303790     0.819100070     0.987421790 
H14 H    -0.146737430     0.350687490     1.033006780 
H15 H    -0.345361040     0.257897320     1.012891010 
H16 H    -0.457497220     0.726535450     1.046336570 
H17 H    -0.258831130     0.818416010     1.066510840 
H18 H    -0.252859460     0.349419140     1.112026030 
H19 H    -0.452094190     0.259788340     1.092022930 
H20 H    -0.561552360     0.730441390     1.125560440 
H21 H    -0.362275500     0.818393810     1.145713340 
H22 H    -0.359062690     0.348211600     1.191054310 
H23 H    -0.559088090     0.263510150     1.171114650 
H24 H    -0.664768060     0.736541730     1.204745570 
H25 H    -0.464714860     0.818569790     1.225016240 
H26 H    -0.466931910     0.345924040     1.270326190 
H27 H    -0.668798630     0.270552150     1.250180400 
H28 H    -0.770312280     0.740884180     1.283496120 
H29 H    -0.569828130     0.820230890     1.304623460 
H30 H    -0.600269950     0.449800240     1.358487450 
H31 H    -0.748356840     0.163174390     1.398743710 
H32 H    -0.838779160    -0.156820630     1.449891880 
H33 H    -1.065753180    -0.464707300     1.479438180 
H34 H    -1.379447250    -0.208703400     1.370183600 
H35 H    -1.153213260     0.102474270     1.339793590 

#END
data_-178.903_gel25_2_727_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.1346
_cell_length_b 18.2403
_cell_length_c 28.6233
_cell_angle_alpha 114.5307
_cell_angle_beta 121.8865
_cell_angle_gamma 15.3576
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.034120030    -0.044049290     0.259164840 
C2 C     1.160320190    -0.168995450     0.211358010 
C3 C     1.222725930    -0.162270430     0.176315680 
C4 C     1.349669410    -0.287088530     0.128417710 
C5 C     1.412281800    -0.280471620     0.093405330 
C6 C     1.541405510    -0.406430010     0.045680350 
C7 C     1.603876080    -0.399850980     0.010603830 
C8 C     1.736387230    -0.527551530    -0.036849870 
C9 C     1.797631650    -0.520504950    -0.072079470 
C10 C     1.934598130    -0.650484340    -0.119176440 
C11 C     1.992567960    -0.641954040    -0.154687130 
C12 C     2.134866140    -0.774648120    -0.201361210 
C13 C     2.184132030    -0.761798770    -0.237402620 
C14 C     2.328771270    -0.896649500    -0.283610690 
C15 C     1.879800120    -0.632106920    -0.372100590 
C16 C     1.594907130    -0.437590520    -0.453075230 
C17 C     1.811019750    -0.504548200    -0.469780960 
C18 C     1.448929390    -0.306417290    -0.522568540 
C19 C     0.863689750    -0.037915790    -0.559281380 
C20 C     0.640736890     0.032865330    -0.543668000 
C21 C     1.002505160    -0.165274860    -0.490774590 
N1 N     2.368487740    -0.882422910    -0.319274870 
N2 N     1.989696730    -0.649743550    -0.399117580 
N3 N     0.476846230     0.173519920    -0.615315360 
O1 O     1.400107250    -0.417739440    -0.393396820 
O2 O    -0.036683180     0.408467110    -0.646665050 
O3 O     0.689927170     0.102885380    -0.627551230 
H1 H     0.992436070    -0.051867380     0.283527390 
H2 H     1.387059100    -0.175925010     0.292569930 
H3 H     0.624933130     0.193120730     0.238399190 
H4 H     0.807374570    -0.037451770     0.179309230 
H5 H     1.563895850    -0.403906980     0.233125890 
H6 H     1.575661580    -0.293714800     0.208359300 
H7 H     0.818830760     0.072808060     0.154478550 
H8 H     0.996712220    -0.155615250     0.096400040 
H9 H     1.753488040    -0.522101700     0.150297150 
H10 H     1.764380860    -0.411389980     0.125427950 
H11 H     1.008015810    -0.045398340     0.071391730 
H12 H     1.189627720    -0.275716920     0.013687640 
H13 H     1.945900950    -0.641564390     0.067732070 
H14 H     1.954254770    -0.529657550     0.042607040 
H15 H     1.198603060    -0.164595080    -0.011656960 
H16 H     1.386751890    -0.398219190    -0.068775540 
H17 H     2.142311010    -0.763003270    -0.014533090 
H18 H     2.145276720    -0.648549580    -0.040148640 
H19 H     1.390600520    -0.284883050    -0.094681780 
H20 H     1.588300290    -0.523292290    -0.150960760 
H21 H     2.342964530    -0.886533420    -0.096504540 
H22 H     2.336161310    -0.767403660    -0.122936780 
H23 H     1.582768560    -0.405759950    -0.177768190 
H24 H     1.793418160    -0.650540000    -0.232841210 
H25 H     2.547259320    -1.011751810    -0.178200760 
H26 H     2.523104570    -0.884339480    -0.206427370 
H27 H     1.769102660    -0.525052860    -0.261742890 
H28 H     1.988000100    -0.772492090    -0.315239170 
H29 H     2.746743300    -1.135448190    -0.260970270 
H30 H     2.757927990    -1.055365880    -0.303050080 
H31 H     2.403897330    -0.837997490    -0.377532720 
H32 H     2.267932800    -0.714408390    -0.440882810 
H33 H     1.609429280    -0.355127110    -0.535887470 
H34 H     0.183942500     0.243429700    -0.573271210 
H35 H     0.837087890    -0.114056230    -0.477987920 

#END
data_-178.231_gel25_2_243_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 26.4191
_cell_length_b 7.7401
_cell_length_c 13.4941
_cell_angle_alpha 143.4801
_cell_angle_beta 119.6888
_cell_angle_gamma 85.5396
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.687530070    -0.013048670     0.572493810 
C2 C     0.681598200     0.072269380     0.713485120 
C3 C     0.606163830    -0.025315960     0.619690140 
C4 C     0.599619100     0.058595690     0.759337930 
C5 C     0.524198010    -0.039101200     0.665501910 
C6 C     0.517649150     0.043695730     0.804764020 
C7 C     0.442274900    -0.053668720     0.711244490 
C8 C     0.435695840     0.027332830     0.849834480 
C9 C     0.360422520    -0.069013190     0.756974870 
C10 C     0.353792500     0.009600520     0.894650230 
C11 C     0.278707930    -0.084578230     0.802936140 
C12 C     0.272001850    -0.008846510     0.939488020 
C13 C     0.197302440    -0.098152280     0.849829680 
C14 C     0.191704380    -0.021770270     0.988150570 
C15 C     0.117441850     0.183316050     1.046956850 
C16 C     0.022200490     0.273274390     1.031349920 
C17 C    -0.054158120     0.082499690     0.885001920 
C18 C    -0.081894610     0.272086410     0.962559900 
C19 C    -0.033036200     0.656790220     1.188828040 
C20 C     0.042632190     0.851019890     1.336486040 
C21 C     0.070657450     0.661877420     1.259361100 
N1 N     0.121387410    -0.099046920     0.908636340 
N2 N     0.045473830     0.060719680     0.939234160 
N3 N    -0.062091200     0.859732770     1.272141920 
O1 O     0.171601150     0.508119130     1.244899550 
O2 O    -0.019706260     1.195890020     1.456674110 
O3 O    -0.127190780     0.681045550     1.152144360 
H1 H     0.741841410     0.058743390     0.642948000 
H2 H     0.645340160    -0.307250970     0.379499710 
H3 H     0.679453910     0.142103070     0.584392190 
H4 H     0.725452550     0.366590270     0.906845560 
H5 H     0.691744200    -0.079217790     0.703746510 
H6 H     0.562221290    -0.319828650     0.426103130 
H7 H     0.595974370     0.126354090     0.629500320 
H8 H     0.643573800     0.353069990     0.952876400 
H9 H     0.609834870    -0.093109860     0.749463300 
H10 H     0.480223920    -0.333392970     0.471831590 
H11 H     0.514038660     0.113243590     0.675913320 
H12 H     0.561660230     0.337899960     0.998466960 
H13 H     0.527775640    -0.108899550     0.794161490 
H14 H     0.398233090    -0.347580070     0.517321510 
H15 H     0.432255570     0.099991150     0.722730400 
H16 H     0.479831030     0.321036570     1.043828470 
H17 H     0.445589600    -0.126967020     0.837879050 
H18 H     0.316235430    -0.362292120     0.562675640 
H19 H     0.350696240     0.086803540     0.770191310 
H20 H     0.398148710     0.302485950     1.089059280 
H21 H     0.363238140    -0.147455980     0.880547450 
H22 H     0.234246540    -0.376852890     0.608144060 
H23 H     0.269506080     0.074617430     0.818867660 
H24 H     0.316755420     0.282751170     1.134403090 
H25 H     0.280673380    -0.170257500     0.922048280 
H26 H     0.152000300    -0.388925690     0.654789610 
H27 H     0.189205790     0.068700550     0.872302040 
H28 H     0.235893990     0.268717730     1.182028650 
H29 H     0.198307230    -0.188196220     0.967059600 
H30 H     0.075396100    -0.364399150     0.745769840 
H31 H     0.004677230    -0.214909730     0.774566850 
H32 H    -0.091863610    -0.217492270     0.708801880 
H33 H    -0.140400430     0.128875020     0.851882760 
H34 H     0.078954210     1.149786030     1.511160360 
H35 H     0.129130390     0.807942030     1.371445000 

#END
data_-177.916_gel25_2_3127_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 23.9759
_cell_length_b 5.5168
_cell_length_c 18.2565
_cell_angle_alpha 151.4179
_cell_angle_beta 74.9381
_cell_angle_gamma 108.4929
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.760578560     0.911136510     0.697444620 
C2 C     0.808025780     0.605444130     0.620708800 
C3 C     0.841571900     0.803959380     0.731699950 
C4 C     0.889101320     0.500427980     0.656048420 
C5 C     0.922618680     0.698768450     0.766996500 
C6 C     0.969983540     0.393586120     0.691037460 
C7 C     1.003564550     0.591557990     0.801835140 
C8 C     1.050670900     0.283951280     0.725454890 
C9 C     1.084401120     0.482078460     0.836134480 
C10 C     1.131167340     0.171344440     0.759225460 
C11 C     1.165168610     0.370862340     0.869929950 
C12 C     1.211531520     0.056451630     0.792417040 
C13 C     1.246037880     0.261207730     0.903718320 
C14 C     1.291965440    -0.059901690     0.823720570 
C15 C     1.378491720     0.473434140     0.993779050 
C16 C     1.457313800     0.975178150     1.180254850 
C17 C     1.472907000     1.089940170     1.278873980 
C18 C     1.524836670     1.421761330     1.366760920 
C19 C     1.561800600     1.642619100     1.356464290 
C20 C     1.547280140     1.534637980     1.259761710 
C21 C     1.495248830     1.202004250     1.171427720 
N1 N     1.326142820     0.132908240     0.927959870 
N2 N     1.404170710     0.636949060     1.095790180 
N3 N     1.616931490     1.995512300     1.449518930 
O1 O     1.400447550     0.614117410     0.964645420 
O2 O     1.647480240     2.199859670     1.442591140 
O3 O     1.629266730     2.065784330     1.528973980 
H1 H     0.737291210     0.761021740     0.615665480 
H2 H     0.727940860     0.893931300     0.747760960 
H3 H     0.779770430     1.318329920     0.789590080 
H4 H     0.839351750     0.619197020     0.568332880 
H5 H     0.787862100     0.197257560     0.526518740 
H6 H     0.810249570     0.790679090     0.784270250 
H7 H     0.861802310     1.212446050     0.825979700 
H8 H     0.920398160     0.513773570     0.603488200 
H9 H     0.868829350     0.092057850     0.561780650 
H10 H     0.891314170     0.686492640     0.819815650 
H11 H     0.943022670     1.106761100     0.861079970 
H12 H     1.001260040     0.405431040     0.638093890 
H13 H     0.949542050    -0.014319490     0.597019270 
H14 H     0.972273190     0.581462590     0.855201910 
H15 H     1.024211880     0.998858260     0.895542430 
H16 H     1.081889380     0.293041860     0.671793090 
H17 H     1.029968160    -0.123142260     0.631940910 
H18 H     1.053171000     0.475480710     0.890404600 
H19 H     1.105385180     0.888279390     0.929187420 
H20 H     1.162259430     0.176146680     0.704428300 
H21 H     1.110113870    -0.234495350     0.666564680 
H22 H     1.134100600     0.369466320     0.925580790 
H23 H     1.186625710     0.775233220     0.961884010 
H24 H     1.242343590     0.055017720     0.735921450 
H25 H     1.189994970    -0.347532100     0.701122110 
H26 H     1.215708030     0.266260830     0.961425010 
H27 H     1.268740550     0.660013890     0.992898870 
H28 H     1.322916880    -0.059608710     0.768144370 
H29 H     1.270924720    -0.460850430     0.735073830 
H30 H     1.309343260     0.025438550     0.954878190 
H31 H     1.382135250     0.495858170     1.111392800 
H32 H     1.443820900     0.916068890     1.286209520 
H33 H     1.537299050     1.513147860     1.442955530 
H34 H     1.577047250     1.713090060     1.254662020 
H35 H     1.483313420     1.113999730     1.095877500 

#END
data_-177.770_gel25_15_14048_final 
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 15.554
_cell_length_b 4.5993
_cell_length_c 83.402
_cell_angle_alpha 90.0
_cell_angle_beta 46.5603
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.391768230     1.134608980     0.890707730 
C2 C     0.354198680     0.969982070     0.910629270 
C3 C     0.291093930     1.163065920     0.930987150 
C4 C     0.253020680     1.000411660     0.951018290 
C5 C     0.189895490     1.193419410     0.971371440 
C6 C     0.151487140     1.030185470     0.991412670 
C7 C     0.088396820     1.222893130     1.011778000 
C8 C     0.049454800     1.058865250     1.031836330 
C9 C    -0.013404860     1.251334430     1.052204880 
C10 C    -0.053055260     1.086309500     1.072286780 
C11 C    -0.115312370     1.278824290     1.092629960 
C12 C    -0.155820140     1.112658800     1.112742790 
C13 C    -0.216486720     1.306365290     1.132959090 
C14 C    -0.256643960     1.135647890     1.152887310 
C15 C    -0.246582230     1.490815690     1.173544410 
C16 C    -0.275602610     1.855740790     1.199290260 
C17 C    -0.362471770     1.993316110     1.219848300 
C18 C    -0.331246670     2.191133250     1.227576440 
C19 C    -0.211973230     2.253065660     1.214688530 
C20 C    -0.124632730     2.119660270     1.194323720 
C21 C    -0.155595940     1.921129560     1.186519980 
N1 N    -0.313046720     1.316572660     1.172281030 
N2 N    -0.314772070     1.659282270     1.192747260 
N3 N    -0.178214390     2.462988770     1.222773000 
O1 O    -0.138812870     1.495265980     1.159376580 
O2 O    -0.072364720     2.501847040     1.211620890 
O3 O    -0.257957790     2.587635630     1.240240330 
H1 H     0.436416920     0.991686910     0.876430730 
H2 H     0.315095050     1.229955190     0.894479500 
H3 H     0.452602000     1.312025170     0.885837430 
H4 H     0.432177400     0.871272070     0.906260160 
H5 H     0.295781720     0.789274170     0.914809770 
H6 H     0.213065010     1.262138000     0.935365920 
H7 H     0.349523390     1.343926430     0.926823570 
H8 H     0.331066980     0.901368460     0.946629290 
H9 H     0.194630450     0.819591140     0.955163320 
H10 H     0.111987860     1.292975020     0.975734670 
H11 H     0.248360920     1.373860540     0.967251200 
H12 H     0.229368090     0.930398060     0.987045960 
H13 H     0.092972970     0.849873150     0.995530520 
H14 H     0.010743100     1.323518780     1.016101850 
H15 H     0.147053140     1.402572390     1.007694550 
H16 H     0.127053420     0.957692880     1.027501000 
H17 H    -0.009371720     0.879547840     1.035933030 
H18 H    -0.090687460     1.353707520     1.056483180 
H19 H     0.045635780     1.429720470     1.048151820 
H20 H     0.024128960     0.982962070     1.067985740 
H21 H    -0.112470030     0.908641240     1.076383930 
H22 H    -0.192097590     1.383839210     1.096870080 
H23 H    -0.055615220     1.455067090     1.088599660 
H24 H    -0.079168940     1.006095400     1.108452270 
H25 H    -0.216249940     0.937598110     1.116875490 
H26 H    -0.293154280     1.415088120     1.137390310 
H27 H    -0.155575090     1.477126580     1.129076400 
H28 H    -0.180471680     1.030730080     1.148718430 
H29 H    -0.319360000     0.965182690     1.157551910 
H30 H    -0.402021380     1.318763760     1.184320050 
H31 H    -0.403468700     1.638455870     1.203381760 
H32 H    -0.455271950     1.943774140     1.229789350 
H33 H    -0.397089150     2.298305150     1.243325980 
H34 H    -0.032865540     2.172969580     1.184757330 
H35 H    -0.089079410     1.815715360     1.170780720 

#END
data_-177.575_gel25_1_1900_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 44.1018
_cell_length_b 13.1846
_cell_length_c 5.3914
_cell_angle_alpha 155.4101
_cell_angle_beta 137.9946
_cell_angle_gamma 26.402
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.756524590     0.956728280     0.682481500 
C2 C     0.735955940     0.932806960     0.755078900 
C3 C     0.668731520     1.049639380     0.592557790 
C4 C     0.647736000     1.026313800     0.662968340 
C5 C     0.580551420     1.142958800     0.500244900 
C6 C     0.559799030     1.118035270     0.568568330 
C7 C     0.492603380     1.234763410     0.406329220 
C8 C     0.472213330     1.207392970     0.471321940 
C9 C     0.404920770     1.324918010     0.310788220 
C10 C     0.384999340     1.294347470     0.371363190 
C11 C     0.317458800     1.413999890     0.214647180 
C12 C     0.298085450     1.379628190     0.269900210 
C13 C     0.229918390     1.504900980     0.122151190 
C14 C     0.211737340     1.466731100     0.177821090 
C15 C     0.129964030     1.509057980    -0.036031620 
C16 C     0.031437780     1.632108040    -0.231528250 
C17 C    -0.039447030     1.847137990    -0.246138900 
C18 C    -0.075287800     1.831968590    -0.348800080 
C19 C    -0.040167710     1.599708740    -0.438311670 
C20 C     0.029877960     1.384704790    -0.425894460 
C21 C     0.066001510     1.399103640    -0.323200000 
N1 N     0.146177470     1.590797090     0.049510990 
N2 N     0.063588660     1.664211690    -0.125038990 
N3 N    -0.077906330     1.582616380    -0.546685490 
O1 O     0.170015910     1.317000510    -0.039523990 
O2 O    -0.042604950     1.341803500    -0.697025670 
O3 O    -0.142674250     1.810613710    -0.480348820 
H1 H     0.804695290     0.871376850     0.800535610 
H2 H     0.769530040     0.759481880     0.187183750 
H3 H     0.710866240     1.258887970     1.001893860 
H4 H     0.724839770     1.125979650     1.250917850 
H5 H     0.783204350     0.629951440     0.442548640 
H6 H     0.679782190     0.856620790     0.096452110 
H7 H     0.621393200     1.352845260     0.905409080 
H8 H     0.636706120     1.219300200     1.159033240 
H9 H     0.695109820     0.723072130     0.350099360 
H10 H     0.591509530     0.950560200     0.004663680 
H11 H     0.533114530     1.446540040     0.814088450 
H12 H     0.548905540     1.310133220     1.063950420 
H13 H     0.607249240     0.814317700     0.254324540 
H14 H     0.503381740     1.043619930    -0.088270250 
H15 H     0.445062730     1.539031780     0.722208650 
H16 H     0.461594390     1.397819680     0.965455830 
H17 H     0.519741380     0.902843740     0.154391460 
H18 H     0.415365000     1.135872310    -0.182223650 
H19 H     0.357280870     1.630215110     0.630052510 
H20 H     0.374847140     1.482088130     0.863508890 
H21 H     0.432573210     0.988557680     0.050032380 
H22 H     0.327327510     1.228233790    -0.275938240 
H23 H     0.269738200     1.720754560     0.539233390 
H24 H     0.288717460     1.563241200     0.759046130 
H25 H     0.345658620     1.071949880    -0.058446090 
H26 H     0.238457680     1.324311420    -0.365326650 
H27 H     0.181937880     1.814589170     0.458473270 
H28 H     0.201941780     1.650963410     0.665196540 
H29 H     0.257974460     1.159272680    -0.159152430 
H30 H     0.111711260     1.750615800     0.049542770 
H31 H     0.034736850     1.818909270    -0.113024050 
H32 H    -0.066432140     2.027541080    -0.175798600 
H33 H    -0.129723000     1.995774910    -0.360849280 
H34 H     0.055491700     1.207395280    -0.497335330 
H35 H     0.120289280     1.234368450    -0.312181220 

#END
data_-177.503_gel25_33_5904_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 8.6804
_cell_length_b 51.9601
_cell_length_c 4.8543
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.741305480     0.607259030     0.667265850 
C2 C     0.599298090     0.593762380     0.549126050 
C3 C     0.573311880     0.566917400     0.670397990 
C4 C     0.431431720     0.553258040     0.553800760 
C5 C     0.405426190     0.526426200     0.675122040 
C6 C     0.263168840     0.512832200     0.559057840 
C7 C     0.237028620     0.485992470     0.680056470 
C8 C     0.094213250     0.472495110     0.564897220 
C9 C     0.068070130     0.445626400     0.685147400 
C10 C    -0.075468630     0.432253520     0.571211160 
C11 C    -0.101265060     0.405323640     0.690065200 
C12 C    -0.245663890     0.392095060     0.577625170 
C13 C    -0.269957990     0.365034930     0.693729540 
C14 C    -0.415211860     0.352215080     0.579406380 
C15 C    -0.385710260     0.305341450     0.541202230 
C16 C    -0.374637260     0.257268450     0.587282850 
C17 C    -0.440421170     0.236514530     0.731629810 
C18 C    -0.408745590     0.211390200     0.657424950 
C19 C    -0.310295010     0.206828480     0.436566340 
C20 C    -0.244015260     0.227042170     0.290961070 
C21 C    -0.275525270     0.252262940     0.364722920 
N1 N    -0.439542280     0.326206560     0.683644530 
N2 N    -0.412649840     0.281984120     0.675767160 
N3 N    -0.276030970     0.180220390     0.356917040 
O1 O    -0.322109650     0.307106560     0.318431180 
O2 O    -0.193012730     0.176795400     0.156046270 
O3 O    -0.332479410     0.162924470     0.496143940 
H1 H     0.757004030     0.626375520     0.577504980 
H2 H     0.731489510     0.609577690     0.890644180 
H3 H     0.845942980     0.596139760     0.626683490 
H4 H     0.610478240     0.592208540     0.324758480 
H5 H     0.496815600     0.605596150     0.586452280 
H6 H     0.562207900     0.568449030     0.895008950 
H7 H     0.675796210     0.555051590     0.632996900 
H8 H     0.442587960     0.551736240     0.329228270 
H9 H     0.329040830     0.565141030     0.591245140 
H10 H     0.394597070     0.527937470     0.899755550 
H11 H     0.507627320     0.514515640     0.637122860 
H12 H     0.273916180     0.511340610     0.334405370 
H13 H     0.161002130     0.524747520     0.597265160 
H14 H     0.226819050     0.487467780     0.904812800 
H15 H     0.338909180     0.474038020     0.640927250 
H16 H     0.104244290     0.471069460     0.340098150 
H17 H    -0.007652100     0.484441070     0.604562230 
H18 H     0.058790650     0.447024280     0.910090250 
H19 H     0.169540340     0.433631580     0.644160930 
H20 H    -0.066499560     0.430947280     0.346208360 
H21 H    -0.176984080     0.444213020     0.613234580 
H22 H    -0.109268890     0.406572710     0.915247440 
H23 H    -0.000372850     0.393296320     0.646138820 
H24 H    -0.238095720     0.391007500     0.352386580 
H25 H    -0.346779440     0.404041900     0.623362360 
H26 H    -0.277241040     0.365833340     0.919100030 
H27 H    -0.171037060     0.352875270     0.642897500 
H28 H    -0.407664410     0.350959900     0.355402120 
H29 H    -0.517424870     0.363580360     0.629777570 
H30 H    -0.491551460     0.323998480     0.867392110 
H31 H    -0.466327640     0.282760030     0.859753210 
H32 H    -0.517047170     0.240246500     0.903616020 
H33 H    -0.458465230     0.195289340     0.766642510 
H34 H    -0.168101750     0.222782670     0.120499770 
H35 H    -0.225188890     0.268156010     0.254152310 

#END
data_-177.474_gel25_33_415_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 8.6583
_cell_length_b 52.0153
_cell_length_c 4.8604
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.740541650     0.392574700     0.885362140 
C2 C     0.598712010     0.406163120     1.004019840 
C3 C     0.572849980     0.432957720     0.882217440 
C4 C     0.431147070     0.446708170     0.999328160 
C5 C     0.405265310     0.473489640     0.877477060 
C6 C     0.263181740     0.487174830     0.994060530 
C7 C     0.237165890     0.513964350     0.872532480 
C8 C     0.094518880     0.527553010     0.988219710 
C9 C     0.068502520     0.554371700     0.867438230 
C10 C    -0.074875000     0.567836050     0.981913800 
C11 C    -0.100539260     0.594716050     0.862521950 
C12 C    -0.244785320     0.608036260     0.975514720 
C13 C    -0.268934280     0.635046420     0.858852970 
C14 C    -0.414040370     0.647959310     0.973746700 
C15 C    -0.384538070     0.694789600     1.011178510 
C16 C    -0.373337600     0.742803590     0.964287440 
C17 C    -0.439328620     0.763510330     0.819765170 
C18 C    -0.407747350     0.788620550     0.893626620 
C19 C    -0.309183660     0.793215540     1.114313540 
C20 C    -0.242699130     0.773048650     1.260086840 
C21 C    -0.274114110     0.747842170     1.186669280 
N1 N    -0.438215640     0.673922390     0.868971200 
N2 N    -0.411266950     0.718099140     0.876149240 
N3 N    -0.275018220     0.819808900     1.193598970 
O1 O    -0.321234530     0.693064330     1.234120430 
O2 O    -0.194941290     0.823271380     1.398170650 
O3 O    -0.328596160     0.837055750     1.050382610 
H1 H     0.756153050     0.373496480     0.975518450 
H2 H     0.730107570     0.390199320     0.662420080 
H3 H     0.845746830     0.403640480     0.924704870 
H4 H     0.610502220     0.407774080     1.227964480 
H5 H     0.495662310     0.394383440     0.967935840 
H6 H     0.561135930     0.431368840     0.658028380 
H7 H     0.675902300     0.444769410     0.918375140 
H8 H     0.442913240     0.448287190     1.223478700 
H9 H     0.328188000     0.434879240     0.963127060 
H10 H     0.393827130     0.471920930     0.653262650 
H11 H     0.508035990     0.485346350     0.914232830 
H12 H     0.274537620     0.488723920     1.218295160 
H13 H     0.160444960     0.475313280     0.957096770 
H14 H     0.226349190     0.512431210     0.648189360 
H15 H     0.339618770     0.525865390     0.910417920 
H16 H     0.105155810     0.529036640     1.212608560 
H17 H    -0.007919910     0.515660290     0.949798760 
H18 H     0.058619200     0.552915390     0.642898980 
H19 H     0.170549320     0.566313810     0.907180450 
H20 H    -0.065304400     0.569201000     1.206518390 
H21 H    -0.176969090     0.555928940     0.941135130 
H22 H    -0.109141560     0.593407680     0.637728680 
H23 H     0.000935940     0.606691780     0.905203810 
H24 H    -0.236622580     0.609183550     1.200373020 
H25 H    -0.346487420     0.596140540     0.931023410 
H26 H    -0.276806240     0.634187810     0.633851130 
H27 H    -0.169415920     0.647157320     0.908442830 
H28 H    -0.405898390     0.649273690     1.197366850 
H29 H    -0.516843550     0.636643750     0.924616620 
H30 H    -0.489978560     0.676096820     0.685070910 
H31 H    -0.464702530     0.717292680     0.692058240 
H32 H    -0.516041620     0.759752660     0.647914880 
H33 H    -0.457625730     0.804685300     0.784271730 
H34 H    -0.166702550     0.777333020     1.430406640 
H35 H    -0.223619240     0.731985220     1.297374030 

#END
data_-177.400_gel25_4_475_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 4.31
_cell_length_b 36.8703
_cell_length_c 8.7991
_cell_angle_alpha 90.0
_cell_angle_beta 50.1312
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.976921140     0.459253780     0.055998090 
C2 C     1.135462010     0.463727300    -0.156023570 
C3 C     1.102749950     0.502690770    -0.204540230 
C4 C     1.260950330     0.507469960    -0.416375760 
C5 C     1.228388590     0.546424040    -0.464890810 
C6 C     1.388120100     0.551183000    -0.677018990 
C7 C     1.355613330     0.590117700    -0.725762230 
C8 C     1.517678720     0.594857000    -0.938304810 
C9 C     1.484560460     0.633756540    -0.987209950 
C10 C     1.649675890     0.638475590    -1.200282870 
C11 C     1.614606720     0.677315400    -1.249065320 
C12 C     1.783351340     0.682017930    -1.462766940 
C13 C     1.742593740     0.720746640    -1.510310260 
C14 C     1.914541860     0.724858430    -1.724821340 
C15 C     1.878404660     0.767334070    -1.928056170 
C16 C     1.808803140     0.818930680    -2.090388850 
C17 C     1.739938200     0.856519870    -2.078457540 
C18 C     1.727182910     0.873824910    -2.213675740 
C19 C     1.783740600     0.853479010    -2.362904110 
C20 C     1.852296610     0.816304620    -2.377542670 
C21 C     1.865375040     0.798855680    -2.242245820 
N1 N     1.873146670     0.761441690    -1.772901380 
N2 N     1.816830600     0.803651930    -1.948054710 
N3 N     1.770103470     0.871654120    -2.506728640 
O1 O     1.935003330     0.743240910    -2.038049020 
O2 O     1.800507580     0.852784340    -2.630356290 
O3 O     1.728927630     0.904715080    -2.494885220 
H1 H     1.004318260     0.431222120     0.086542680 
H2 H     1.144670700     0.476449360     0.082691110 
H3 H     0.657902980     0.466901610     0.163693500 
H4 H     0.968745890     0.445635000    -0.180171000 
H5 H     1.452143120     0.455033240    -0.260627690 
H6 H     1.269310770     0.520827410    -0.180289650 
H7 H     0.785828020     0.511411910    -0.099988590 
H8 H     1.094357390     0.489326120    -0.440542610 
H9 H     1.577797460     0.498734120    -0.520782310 
H10 H     1.394241210     0.564582790    -0.440324880 
H11 H     0.911460810     0.555141060    -0.360843760 
H12 H     1.222552790     0.533002290    -0.701662520 
H13 H     1.705124770     0.542479070    -0.780983970 
H14 H     1.519971790     0.608322170    -0.700460700 
H15 H     1.038451070     0.598783210    -0.622349710 
H16 H     1.353982510     0.576597410    -0.963766990 
H17 H     1.835074400     0.586247310    -1.041624280 
H18 H     1.646536230     0.652054490    -0.960835120 
H19 H     1.166949520     0.642303510    -0.884654190 
H20 H     1.488891920     0.620077510    -1.226927690 
H21 H     1.967788110     0.630056860    -1.302775860 
H22 H     1.773048840     0.695784880    -1.221277920 
H23 H     1.296318070     0.685641370    -1.147735570 
H24 H     1.626795920     0.663375790    -1.490884890 
H25 H     2.102716860     0.673936350    -1.564190190 
H26 H     1.896868560     0.739702920    -1.482205840 
H27 H     1.423714910     0.728615180    -1.412691800 
H28 H     1.757756460     0.706500760    -1.752991420 
H29 H     2.235553900     0.717799370    -1.827634010 
H30 H     1.825404520     0.782042750    -1.685077220 
H31 H     1.772830110     0.821369470    -1.848549990 
H32 H     1.696087400     0.872176000    -1.961600900 
H33 H     1.674403560     0.902662970    -2.206076920 
H34 H     1.895003530     0.801360940    -2.495384970 
H35 H     1.918215830     0.770073850    -2.251405610 

#END
data_-177.249_gel25_14_3676_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 11.7098
_cell_length_b 48.8786
_cell_length_c 14.3484
_cell_angle_alpha 90.0
_cell_angle_beta 15.6675
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.220897180     0.635603330    -0.065938990 
C2 C     0.805350580     0.623540050     0.224664780 
C3 C     0.754389730     0.593132430     0.287623040 
C4 C     0.339486810     0.580869650     0.578099830 
C5 C     0.288488000     0.550474720     0.641115170 
C6 C    -0.127303240     0.538268770     0.932544550 
C7 C    -0.178741530     0.507871650     0.995805570 
C8 C    -0.595821110     0.495747460     1.288662050 
C9 C    -0.647441270     0.465334780     1.351800030 
C10 C    -1.066180090     0.453314740     1.646513740 
C11 C    -1.117185250     0.422866450     1.708636440 
C12 C    -1.537888420     0.410965580     2.005562910 
C13 C    -1.585459310     0.380438730     2.063860320 
C14 C    -2.008791330     0.368998780     2.362601270 
C15 C    -2.040877160     0.321343630     2.334013110 
C16 C    -2.074189950     0.270560940     2.335418030 
C17 C    -2.072711970     0.245330750     2.381479820 
C18 C    -2.071167710     0.220926440     2.331646200 
C19 C    -2.071153310     0.221608770     2.234691890 
C20 C    -2.072671610     0.246305120     2.187772400 
C21 C    -2.074304530     0.270820160     2.237567180 
N1 N    -2.058808270     0.339800190     2.419681400 
N2 N    -2.075539080     0.294188090     2.390861550 
N3 N    -2.068998430     0.195795030     2.180965950 
O1 O    -2.002453450     0.328097860     2.222577530 
O2 O    -2.060363780     0.197033410     2.088898490 
O3 O    -2.075871440     0.174445990     2.231271430 
H1 H     1.248810130     0.657317260    -0.105059740 
H2 H     1.244445350     0.633621600    -0.008650310 
H3 H     1.493034210     0.625042180    -0.310201480 
H4 H     0.785495640     0.626341160     0.164575350 
H5 H     0.538537710     0.634914310     0.463996090 
H6 H     0.774499480     0.590303560     0.347569530 
H7 H     1.021182260     0.581726260     0.048260130 
H8 H     0.319530190     0.583708120     0.518048050 
H9 H     0.072962290     0.592293090     0.817270400 
H10 H     0.309343680     0.547624810     0.700444320 
H11 H     0.554366520     0.539033000     0.402267210 
H12 H    -0.148379860     0.541139380     0.873404010 
H13 H    -0.393040790     0.549711440     1.171350390 
H14 H    -0.156185850     0.504983220     1.053759180 
H15 H     0.086003660     0.496405640     0.757474270 
H16 H    -0.618857580     0.498688070     1.231123300 
H17 H    -0.860408380     0.507194160     1.527037630 
H18 H    -0.622339380     0.462364060     1.407677250 
H19 H    -0.384233660     0.453862180     1.114074880 
H20 H    -1.092113340     0.456381440     1.591362730 
H21 H    -1.329290060     0.464730130     1.884481130 
H22 H    -1.088606360     0.419738780     1.761641990 
H23 H    -0.856208590     0.411416300     1.471727450 
H24 H    -1.567619020     0.414261680     1.953597270 
H25 H    -1.799091610     0.422295880     2.243206120 
H26 H    -1.555003810     0.376839340     2.115068340 
H27 H    -1.331404780     0.368981600     1.830203760 
H28 H    -2.038349870     0.372095990     2.310787620 
H29 H    -2.272104730     0.379629850     2.603104250 
H30 H    -2.090727970     0.333450210     2.511103290 
H31 H    -2.106125510     0.290922130     2.483944490 
H32 H    -2.072674030     0.244987680     2.457052860 
H33 H    -2.069855810     0.201422930     2.366046390 
H34 H    -2.072672140     0.246059770     2.112458840 
H35 H    -2.075552560     0.290140640     2.202391590 

#END
data_-177.101_gel25_14_9266_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 23.8781
_cell_length_b 5.4342
_cell_length_c 56.6432
_cell_angle_alpha 90.0
_cell_angle_beta 17.197
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.296735060     0.788535370     0.719845280 
C2 C     0.467604600     0.635824920     0.658858180 
C3 C     0.425273290     0.470276940     0.697123260 
C4 C     0.595231290     0.316508720     0.636633360 
C5 C     0.552882690     0.150947230     0.674892540 
C6 C     0.722793910    -0.003381670     0.614343400 
C7 C     0.680723980    -0.168968570     0.652495900 
C8 C     0.850500850    -0.324185730     0.591884040 
C9 C     0.808859600    -0.489476630     0.629897980 
C10 C     0.978434620    -0.645872680     0.569216120 
C11 C     0.937343970    -0.810194090     0.607091550 
C12 C     1.106656370    -0.968022890     0.546338340 
C13 C     1.066068700    -1.129445480     0.584215020 
C14 C     1.236937380    -1.286285440     0.522464720 
C15 C     1.250790730    -1.357152310     0.559673790 
C16 C     1.230550120    -1.496310950     0.609997610 
C17 C     1.162291110    -1.685909850     0.652109960 
C18 C     1.185952850    -1.675816290     0.666779150 
C19 C     1.278810930    -1.474412080     0.639187290 
C20 C     1.347450790    -1.284970360     0.597431950 
C21 C     1.324026850    -1.294457200     0.582591870 
N1 N     1.202742730    -1.438940620     0.556977970 
N2 N     1.200627260    -1.521042430     0.597841750 
N3 N     1.304210340    -1.462350530     0.654621300 
O1 O     1.330796670    -1.161910830     0.530892370 
O2 O     1.388685470    -1.284362350     0.628704170 
O3 O     1.239329830    -1.631236450     0.692623960 
H1 H     0.330783940     0.904660810     0.690956440 
H2 H     0.178068300     0.669931430     0.762628900 
H3 H     0.247809220     0.908807940     0.753793760 
H4 H     0.585652440     0.758674830     0.615714520 
H5 H     0.516630260     0.521786660     0.624360940 
H6 H     0.307040760     0.347338930     0.740360940 
H7 H     0.376296650     0.584269130     0.731629890 
H8 H     0.713402460     0.439518510     0.593413290 
H9 H     0.644112620     0.202656720     0.602153070 
H10 H     0.434447010     0.028283820     0.718240150 
H11 H     0.504454400     0.264769760     0.709213820 
H12 H     0.841293310     0.119242840     0.570949910 
H13 H     0.771079890    -0.117253710     0.580074130 
H14 H     0.561787490    -0.291022680     0.696099040 
H15 H     0.633168260    -0.055091380     0.686505270 
H16 H     0.969575450    -0.202197840     0.548175270 
H17 H     0.897748010    -0.438337130     0.558000770 
H18 H     0.689176260    -0.610680170     0.673903340 
H19 H     0.762646620    -0.375279820     0.663408000 
H20 H     1.098348670    -0.524777300     0.525026090 
H21 H     1.024108600    -0.760743530     0.535940470 
H22 H     0.816656650    -0.930337280     0.651678050 
H23 H     0.893197210    -0.695318190     0.639810110 
H24 H     1.227643300    -0.847957100     0.501473140 
H25 H     1.149969640    -1.084305380     0.513996710 
H26 H     0.944880620    -1.250001790     0.629424950 
H27 H     1.027227320    -1.013885560     0.614918330 
H28 H     1.357292050    -1.167318520     0.477986490 
H29 H     1.278591020    -1.407829010     0.491207440 
H30 H     1.136645280    -1.601453290     0.581439250 
H31 H     1.134734520    -1.677686910     0.619529690 
H32 H     1.090025160    -1.842267240     0.673420130 
H33 H     1.134142330    -1.820131100     0.699063580 
H34 H     1.418896780    -1.131367160     0.576879660 
H35 H     1.376337470    -1.149312450     0.550326240 

#END
data_-176.855_gel25_2_3111_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.2779
_cell_length_b 8.5761
_cell_length_c 36.3953
_cell_angle_alpha 80.8141
_cell_angle_beta 136.4038
_cell_angle_gamma 87.9212
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.379641760     0.936673570     0.749313610 
C2 C     0.503933930     0.813163530     0.797772230 
C3 C     0.495752310     0.891174200     0.831998730 
C4 C     0.619216830     0.768646760     0.880549270 
C5 C     0.610887220     0.846634730     0.914749470 
C6 C     0.733081580     0.723887190     0.963160710 
C7 C     0.725094370     0.801671400     0.997422310 
C8 C     0.845270240     0.678640800     1.045614420 
C9 C     0.838346680     0.756207210     1.080010190 
C10 C     0.955850790     0.632829560     1.127914010 
C11 C     0.951188640     0.710269590     1.162542000 
C12 C     1.065486880     0.586501990     1.210104570 
C13 C     1.065885550     0.664331380     1.245136660 
C14 C     1.179512530     0.538418400     1.292289110 
C15 C     1.523266060     0.618905150     1.377654330 
C16 C     1.760781260     0.725255640     1.456189420 
C17 C     1.643513810     0.815535060     1.472510520 
C18 C     1.903641880     0.848901110     1.523366640 
C19 C     2.285789870     0.791698370     1.558506690 
C20 C     2.408056440     0.702224590     1.543237220 
C21 C     2.148050570     0.668492210     1.492277100 
N1 N     1.188064810     0.609798310     1.326874350 
N2 N     1.479975050     0.697186060     1.404225450 
N3 N     2.563344320     0.826814240     1.612497110 
O1 O     1.827624450     0.562766710     1.397594540 
O2 O     2.896044900     0.792249120     1.639703430 
O3 O     2.446243170     0.888830770     1.627293410 
H1 H     0.387667230     0.877760890     0.725564800 
H2 H     0.091542800     1.006199130     0.720968150 
H3 H     0.562758700     1.022956890     0.763891130 
H4 H     0.789725050     0.742786530     0.824810690 
H5 H     0.322051530     0.725898290     0.782161930 
H6 H     0.209848360     0.961741720     0.804964110 
H7 H     0.677910610     0.978477160     0.847671880 
H8 H     0.905053000     0.698113210     0.907558340 
H9 H     0.436970170     0.681395970     0.864833970 
H10 H     0.325258150     0.917458430     0.887723460 
H11 H     0.793831350     0.933594510     0.930590570 
H12 H     1.018564970     0.652955710     0.990162330 
H13 H     0.549883280     0.637019930     0.947285050 
H14 H     0.439941340     0.873079130     0.970390730 
H15 H     0.909432800     0.888063860     1.013493190 
H16 H     1.130068250     0.606983970     1.072581540 
H17 H     0.660347870     0.592472300     1.029496180 
H18 H     0.554041010     0.828539130     1.053009920 
H19 H     1.024871720     0.841692120     1.096394680 
H20 H     1.239491440     0.560059260     1.154791550 
H21 H     0.768254290     0.547759200     1.111476340 
H22 H     0.668310590     0.783947750     1.135659080 
H23 H     1.141041960     0.794309520     1.179363360 
H24 H     1.347208510     0.512153370     1.236756110 
H25 H     0.873774230     0.503114490     1.193234770 
H26 H     0.785864920     0.739518170     1.218938190 
H27 H     1.263467660     0.744625200     1.263131930 
H28 H     1.460705350     0.464837870     1.319088350 
H29 H     0.984854730     0.457049950     1.275979710 
H30 H     0.941830020     0.657641920     1.311727730 
H31 H     1.214521420     0.739104430     1.383887270 
H32 H     1.344966350     0.859691360     1.444848770 
H33 H     1.817246930     0.918129330     1.536373560 
H34 H     2.707087570     0.659709500     1.571581650 
H35 H     2.237825670     0.599324720     1.479782940 

#END
data_-176.757_gel25_14_3179_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.2474
_cell_length_b 52.8453
_cell_length_c 7.862
_cell_angle_alpha 90.0
_cell_angle_beta 91.8171
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.912944440     0.646371460     0.329149850 
C2 C     0.994836970     0.629461950     0.182703390 
C3 C     0.851314720     0.604254140     0.174032950 
C4 C     0.931618730     0.587205650     0.027848900 
C5 C     0.788064280     0.562010800     0.019147840 
C6 C     0.867921170     0.545024770    -0.127496320 
C7 C     0.724643330     0.519816360    -0.136340430 
C8 C     0.803731780     0.502923970    -0.283664910 
C9 C     0.661108760     0.477679290    -0.292493300 
C10 C     0.739154330     0.460908010    -0.440698930 
C11 C     0.597773450     0.435595060    -0.449106270 
C12 C     0.674536270     0.418964680    -0.598356770 
C13 C     0.535657300     0.393522390    -0.605027900 
C14 C     0.614537490     0.377253090    -0.755519670 
C15 C     0.618515160     0.331053250    -0.721581710 
C16 C     0.538511770     0.284411900    -0.695554410 
C17 C     0.369433530     0.265274250    -0.751699120 
C18 C     0.426604800     0.240041250    -0.724545950 
C19 C     0.655112090     0.233739350    -0.640407280 
C20 C     0.825053480     0.252337290    -0.583845100 
C21 C     0.768415650     0.277661190    -0.610866070 
N1 N     0.487731050     0.352702580    -0.763029240 
N2 N     0.466005110     0.309362830    -0.728104510 
N3 N     0.716857410     0.207006890    -0.610980290 
O1 O     0.845547330     0.330851640    -0.684424770 
O2 O     0.920416410     0.202023040    -0.537868040 
O3 O     0.561002330     0.191175950    -0.661266750 
H1 H     1.018044870     0.664235270     0.332233040 
H2 H     0.709562240     0.650860790     0.317331710 
H3 H     0.946279690     0.637007650     0.451999570 
H4 H     1.200093880     0.625728570     0.195460580 
H5 H     0.965466550     0.639522480     0.061691030 
H6 H     0.645815580     0.607969950     0.161376230 
H7 H     0.880718230     0.594161750     0.295070400 
H8 H     1.137097760     0.583500740     0.040555970 
H9 H     0.902202260     0.597316870    -0.093098330 
H10 H     0.582544000     0.565711990     0.006807760 
H11 H     0.817944120     0.551863440     0.139905160 
H12 H     1.073474240     0.541341020    -0.115260380 
H13 H     0.837858280     0.555179600    -0.248218680 
H14 H     0.519020300     0.523495030    -0.147973800 
H15 H     0.755486030     0.509608490    -0.015906460 
H16 H     1.009435110     0.499289850    -0.272263760 
H17 H     0.772388700     0.513129660    -0.404074460 
H18 H     0.455303330     0.481301410    -0.303048670 
H19 H     0.693578930     0.467404840    -0.172485880 
H20 H     0.945092120     0.457368640    -0.430551150 
H21 H     0.705688540     0.471158590    -0.560727390 
H22 H     0.391685250     0.439098110    -0.458152210 
H23 H     0.632860720     0.425246980    -0.329718310 
H24 H     0.880821460     0.415609990    -0.589906700 
H25 H     0.637677570     0.429250210    -0.717926220 
H26 H     0.328950730     0.396602920    -0.612954390 
H27 H     0.576779550     0.382936060    -0.487728010 
H28 H     0.819499800     0.373748700    -0.746966980 
H29 H     0.572682900     0.387004690    -0.875858030 
H30 H     0.299976920     0.352132890    -0.793072230 
H31 H     0.280040110     0.311715070    -0.760387810 
H32 H     0.191649860     0.270357650    -0.817179860 
H33 H     0.298370140     0.225171190    -0.766960490 
H34 H     1.000795060     0.246749670    -0.518971220 
H35 H     0.897908830     0.292316390    -0.567918140 

#END
data_-176.753_gel25_61_14418_final 
loop_
_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 51.1012
_cell_length_b 8.8377
_cell_length_c 9.4756
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.868467710     0.802909330     0.870335470 
C2 C     0.890005490     0.707911570     0.939053950 
C3 C     0.910269810     0.803345410     1.017988000 
C4 C     0.931888980     0.709386020     1.087257450 
C5 C     0.952140110     0.804791240     1.166210900 
C6 C     0.973691520     0.710615070     1.235865030 
C7 C     0.993967020     0.805843860     1.314809970 
C8 C     1.015413580     0.711387840     1.385071870 
C9 C     1.035745070     0.806427570     1.463793080 
C10 C     1.057054480     0.711628390     1.534860000 
C11 C     1.077485220     0.806552970     1.612927890 
C12 C     1.098633240     0.711370000     1.684968790 
C13 C     1.119241390     0.806603490     1.761195460 
C14 C     1.140123420     0.709175810     1.832880250 
C15 C     1.186205510     0.767742250     1.882232100 
C16 C     1.230126700     0.867621670     1.955504260 
C17 C     1.242429830     0.963015610     2.054162510 
C18 C     1.269393380     0.970388100     2.062873070 
C19 C     1.284342360     0.881660990     1.972242200 
C20 C     1.272601190     0.786565550     1.873951230 
C21 C     1.245567830     0.778841490     1.864916840 
N1 N     1.160254990     0.797524010     1.904377720 
N2 N     1.202853940     0.867107890     1.953760350 
N3 N     1.312959990     0.889053280     1.980783440 
O1 O     1.193852330     0.663951640     1.808466620 
O2 O     1.325609350     0.807557350     1.901441970 
O3 O     1.322580350     0.976480600     2.066899110 
H1 H     0.854264670     0.732011920     0.814922450 
H2 H     0.857825480     0.868998010     0.949359550 
H3 H     0.876677300     0.882518410     0.793750970 
H4 H     0.899951960     0.640355380     0.858171040 
H5 H     0.881209610     0.626663740     1.012524390 
H6 H     0.900331220     0.871091470     1.098916690 
H7 H     0.919097510     0.884650720     0.944516390 
H8 H     0.941815450     0.641660640     1.006298040 
H9 H     0.923040980     0.628109740     1.160665960 
H10 H     0.942209970     0.872768780     1.246974360 
H11 H     0.961041260     0.885826200     1.092769960 
H12 H     0.983607340     0.642529260     1.155136070 
H13 H     0.964776680     0.629662140     1.309347690 
H14 H     0.984044090     0.874342850     1.395217180 
H15 H     1.002963190     0.886396780     1.241248240 
H16 H     1.025299250     0.642634760     1.304734300 
H17 H     1.006403300     0.631053780     1.458807490 
H18 H     1.025854060     0.875770550     1.543684430 
H19 H     1.044864910     0.886179000     1.389928160 
H20 H     1.066875360     0.641835000     1.455090400 
H21 H     1.047926800     0.632302650     1.609127380 
H22 H     1.067677110     0.877157570     1.692139420 
H23 H     1.086770160     0.884999360     1.538509550 
H24 H     1.108312150     0.640058250     1.605911770 
H25 H     1.089356360     0.633625690     1.760203590 
H26 H     1.109808840     0.878884070     1.840325610 
H27 H     1.128984800     0.881746560     1.685941610 
H28 H     1.149905250     0.638715030     1.754377270 
H29 H     1.131223380     0.633868400     1.910857350 
H30 H     1.154667960     0.884384460     1.966077100 
H31 H     1.194407300     0.949153620     2.011980460 
H32 H     1.230622910     1.031831020     2.124415290 
H33 H     1.279075560     1.043207890     2.138113290 
H34 H     1.284824840     0.719243940     1.805251750 
H35 H     1.236145500     0.705766140     1.789398750 

#END
data_-176.600_gel25_1_2162_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 23.6137
_cell_length_b 6.8574
_cell_length_c 4.3354
_cell_angle_alpha 78.654
_cell_angle_beta 72.834
_cell_angle_gamma 53.0158
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.238829690     0.734374000     0.874760250 
C2 C     0.227954410     0.538299170     0.859072460 
C3 C     0.151796300     0.644454340     0.821213650 
C4 C     0.140370460     0.449817190     0.804922450 
C5 C     0.064245870     0.555948920     0.766946680 
C6 C     0.052999790     0.361051970     0.749477710 
C7 C    -0.023107640     0.466861740     0.711655920 
C8 C    -0.034095920     0.271649320     0.692341150 
C9 C    -0.110227880     0.377082210     0.655291380 
C10 C    -0.120887580     0.181492270     0.633542630 
C11 C    -0.197125110     0.286631120     0.598385730 
C12 C    -0.207406790     0.090625900     0.573719530 
C13 C    -0.283973910     0.196121800     0.543319420 
C14 C    -0.292947400    -0.002914560     0.517748970 
C15 C    -0.377707330    -0.044802010     0.368906090 
C16 C    -0.481582960    -0.017328410     0.266958240 
C17 C    -0.557637970     0.133751960     0.304773310 
C18 C    -0.592298390     0.060986810     0.202281180 
C19 C    -0.550770870    -0.165160360     0.060128610 
C20 C    -0.475544610    -0.317409950     0.020277730 
C21 C    -0.440589670    -0.245058510     0.122693240 
N1 N    -0.365917240     0.093044780     0.493887280 
N2 N    -0.451045700     0.070054350     0.377075680 
N3 N    -0.587192970    -0.243659120    -0.048817230 
O1 O    -0.328799100    -0.246253110     0.259321240 
O2 O    -0.548911580    -0.436235910    -0.192070070 
O3 O    -0.653916130    -0.111911280     0.009893570 
H1 H     0.293624870     0.653644050     0.901351230 
H2 H     0.230689490     0.849922390     0.655366410 
H3 H     0.200066970     0.853243650     1.079513520 
H4 H     0.238021450     0.421877990     1.078105730 
H5 H     0.268575160     0.418217420     0.657122700 
H6 H     0.141644940     0.761156680     0.602139980 
H7 H     0.111095970     0.764569630     1.023353340 
H8 H     0.150538990     0.333172570     1.023987960 
H9 H     0.181102230     0.329790910     0.602792300 
H10 H     0.054007160     0.673018860     0.548262450 
H11 H     0.023501800     0.675501210     0.969445040 
H12 H     0.063301290     0.243833220     0.968005450 
H13 H     0.093738050     0.241649760     0.546817840 
H14 H    -0.033522070     0.584779370     0.493747990 
H15 H    -0.063852120     0.585493070     0.914937740 
H16 H    -0.023526650     0.153390180     0.909883380 
H17 H     0.006587450     0.153371520     0.488633130 
H18 H    -0.120968120     0.496329130     0.438635630 
H19 H    -0.150902860     0.494254680     0.859881770 
H20 H    -0.109865160     0.061647530     0.849529710 
H21 H    -0.080371980     0.064965450     0.428108320 
H22 H    -0.208423540     0.407792240     0.383623070 
H23 H    -0.237615610     0.401499790     0.805015440 
H24 H    -0.195627490    -0.031435570     0.787394670 
H25 H    -0.167227470    -0.023231500     0.365512720 
H26 H    -0.296558560     0.319262350     0.330965080 
H27 H    -0.324107090     0.305027820     0.754208550 
H28 H    -0.281693050    -0.123873700     0.730934420 
H29 H    -0.254493880    -0.113882130     0.306289650 
H30 H    -0.407730780     0.258897950     0.582398000 
H31 H    -0.487050270     0.237116760     0.473396100 
H32 H    -0.589601200     0.309791570     0.415913780 
H33 H    -0.650650740     0.175242020     0.230045110 
H34 H    -0.445019970    -0.491812600    -0.091177710 
H35 H    -0.382349430    -0.360709190     0.093664420 

#END
data_-176.587_gel25_1_515_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 22.1661
_cell_length_b 12.1843
_cell_length_c 8.8675
_cell_angle_alpha 164.1784
_cell_angle_beta 58.9024
_cell_angle_gamma 115.7257
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.832741680     0.563764870     0.710442500 
C2 C     0.841752070     0.711655680     1.054769840 
C3 C     0.920100420     0.554157610     0.804747990 
C4 C     0.929726620     0.700712220     1.146443520 
C5 C     1.008056520     0.543392260     0.896631700 
C6 C     1.017646320     0.691525180     1.240267580 
C7 C     1.095936740     0.534329680     0.990879900 
C8 C     1.105493610     0.684831050     1.337363690 
C9 C     1.183710660     0.527155080     1.087788320 
C10 C     1.193235540     0.680733510     1.437944670 
C11 C     1.271325900     0.521333160     1.186745730 
C12 C     1.280828000     0.678548170     1.541217400 
C13 C     1.358678460     0.513885930     1.283934780 
C14 C     1.366997810     0.676196420     1.646448660 
C15 C     1.451780240     0.498372230     1.516032340 
C16 C     1.555068170     0.259936600     1.251536810 
C17 C     1.630966810     0.078182720     0.923676400 
C18 C     1.665309540     0.005909900     0.922430010 
C19 C     1.623620120     0.115914940     1.251833310 
C20 C     1.548546880     0.295963050     1.579167470 
C21 C     1.513914120     0.368999010     1.581615990 
N1 N     1.440517780     0.517916080     1.403878990 
N2 N     1.524844520     0.321741010     1.228073690 
N3 N     1.659682050     0.039663300     1.251943830 
O1 O     1.402835230     0.626348640     1.839436870 
O2 O     1.620939450     0.110919370     1.508865500 
O3 O     1.726584920    -0.091211790     0.994523680 
H1 H     0.776376970     0.681006980     0.898620530 
H2 H     0.868050870     0.671542790     0.728313290 
H3 H     0.847374470     0.222217610     0.234000130 
H4 H     0.804644350     0.607731810     1.041443950 
H5 H     0.825009330     1.054218000     1.532924670 
H6 H     0.957297320     0.657781230     0.817509480 
H7 H     0.936896860     0.211272320     0.326225550 
H8 H     0.892515320     0.597077810     1.133613270 
H9 H     0.912900670     1.043567270     1.624843410 
H10 H     1.045296450     0.646238500     0.908221000 
H11 H     1.024843340     0.200530930     0.418655760 
H12 H     0.980362840     0.589033100     1.229189160 
H13 H     1.000886370     1.034416680     1.718143300 
H14 H     1.133265770     0.635536520     0.999929490 
H15 H     1.112617270     0.191426490     0.513688240 
H16 H     1.068055220     0.584459070     1.329508150 
H17 H     1.088926690     1.027778450     1.814302380 
H18 H     1.221222990     0.625683820     1.092749790 
H19 H     1.200148400     0.184225360     0.611864040 
H20 H     1.155524560     0.583709620     1.435118660 
H21 H     1.177058270     1.023735440     1.913410610 
H22 H     1.309175990     0.615788730     1.185603680 
H23 H     1.287312560     0.178497790     0.712953860 
H24 H     1.242635160     0.586517860     1.545736910 
H25 H     1.265337600     1.021647350     2.014475840 
H26 H     1.397497200     0.602654470     1.275035270 
H27 H     1.373731100     0.172081390     0.816569820 
H28 H     1.329377780     0.583015190     1.648837880 
H29 H     1.353571550     1.017625150     2.115716100 
H30 H     1.482344410     0.408890590     1.133889570 
H31 H     1.560909160     0.225998860     0.970254450 
H32 H     1.663055380    -0.006687960     0.667986940 
H33 H     1.723531650    -0.133562560     0.672390220 
H34 H     1.517891720     0.377485180     1.829930030 
H35 H     1.455798800     0.508278660     1.832794940 

#END
data_-176.563_gel25_2_1654_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 24.1693
_cell_length_b 8.9773
_cell_length_c 10.2854
_cell_angle_alpha 32.3295
_cell_angle_beta 115.1499
_cell_angle_gamma 111.2153
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.236703520     0.005839740     0.060783050 
C2 C     0.285378810     0.234248330    -0.046391850 
C3 C     0.319807620     0.289924480    -0.180083070 
C4 C     0.368566160     0.518295690    -0.288236080 
C5 C     0.402965030     0.574019600    -0.421967000 
C6 C     0.451550590     0.803176760    -0.530826050 
C7 C     0.486015270     0.859084570    -0.664522650 
C8 C     0.534329140     1.089423590    -0.774498600 
C9 C     0.568949500     1.145202020    -0.907763480 
C10 C     0.616905900     1.377080980    -1.019219120 
C11 C     0.651810770     1.431987580    -1.151273020 
C12 C     0.699343200     1.665702910    -1.264517930 
C13 C     0.734782350     1.717427460    -1.393235450 
C14 C     0.781863020     1.952518800    -1.505889390 
C15 C     0.870942830     1.867482070    -1.493688070 
C16 C     0.952001310     1.831495460    -1.557941150 
C17 C     0.969340080     1.931051150    -1.737403280 
C18 C     1.022928480     1.843994010    -1.677589110 
C19 C     1.059815380     1.655317940    -1.435957220 
C20 C     1.043586100     1.554233500    -1.255629990 
C21 C     0.989888860     1.641086720    -1.314914420 
N1 N     0.816980160     2.002771530    -1.626184360 
N2 N     0.897253790     1.929919550    -1.633922310 
N3 N     1.116697830     1.561797240    -1.371106600 
O1 O     0.893710400     1.710740410    -1.276126210 
O2 O     1.148172830     1.395036040    -1.156723420 
O3 O     1.129469150     1.655959990    -1.535343940 
H1 H     0.212801600    -0.029363980     0.154807460 
H2 H     0.202504980     0.060996630    -0.087156880 
H3 H     0.257120220    -0.191771840     0.197236730 
H4 H     0.318226740     0.176798670     0.104556350 
H5 H     0.263970730     0.427764530    -0.177552780 
H6 H     0.286963430     0.347269610    -0.331116220 
H7 H     0.341284940     0.096380040    -0.048906670 
H8 H     0.401384140     0.460867600    -0.137155340 
H9 H     0.347046160     0.711687470    -0.419311940 
H10 H     0.370140510     0.630870390    -0.572712800 
H11 H     0.424621760     0.380864000    -0.290797560 
H12 H     0.484345760     0.746476410    -0.380144030 
H13 H     0.429854850     0.996307090    -0.662079530 
H14 H     0.453206990     0.914836850    -0.814655220 
H15 H     0.507924320     0.666297300    -0.533072500 
H16 H     0.567061190     1.034002160    -0.624497410 
H17 H     0.512361910     1.282268510    -0.906272680 
H18 H     0.536208610     1.199296250    -1.057001050 
H19 H     0.591208360     0.952824900    -0.775682340 
H20 H     0.649502540     1.323566470    -0.870213440 
H21 H     0.594573320     1.569695400    -1.152034410 
H22 H     0.619243180     1.483788200    -1.299317070 
H23 H     0.674561510     1.240144490    -1.018076550 
H24 H     0.731643830     1.614733460    -1.116782530 
H25 H     0.676506270     1.858210230    -1.399185290 
H26 H     0.702982170     1.767796130    -1.541018150 
H27 H     0.758824960     1.527910660    -1.258197120 
H28 H     0.814305930     1.901723150    -1.359119210 
H29 H     0.759527210     2.147515260    -1.645327280 
H30 H     0.799548470     2.130856860    -1.805861410 
H31 H     0.874435440     2.062603010    -1.812722700 
H32 H     0.940300750     2.078105480    -1.925365600 
H33 H     1.036738990     1.918781400    -1.813632560 
H34 H     1.073346870     1.407920250    -1.069841750 
H35 H     0.976617360     1.564919400    -1.177521370 

#END
data_-176.380_gel25_14_6562_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 10.2639
_cell_length_b 60.2844
_cell_length_c 4.5286
_cell_angle_alpha 90.0
_cell_angle_beta 129.2796
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.961236690     0.881116020     0.778536910 
C2 C     0.924680720     0.902281610     0.551123060 
C3 C     0.887966660     0.922324920     0.695703760 
C4 C     0.851405320     0.943592250     0.470390470 
C5 C     0.814770640     0.963630270     0.615034650 
C6 C     0.778856320     0.984903220     0.390307030 
C7 C     0.742114800     1.004955970     0.534450200 
C8 C     0.707207590     1.026238640     0.310747630 
C9 C     0.670036660     1.046300340     0.453859270 
C10 C     0.636453330     1.067596660     0.231553190 
C11 C     0.598293880     1.087643410     0.372891030 
C12 C     0.566288880     1.108958620     0.152301430 
C13 C     0.525771040     1.128898210     0.290498170 
C14 C     0.494880950     1.150035350     0.067114210 
C15 C     0.304305590     1.170073850     0.127088830 
C16 C     0.152318850     1.195253350     0.260678960 
C17 C     0.165493500     1.215521840     0.431936560 
C18 C     0.036974350     1.222848880     0.428522490 
C19 C    -0.106704590     1.209846120     0.252323540 
C20 C    -0.122441910     1.189762430     0.081245910 
C21 C     0.006153750     1.182361310     0.084021310 
N1 N     0.453222730     1.169215450     0.189491310 
N2 N     0.287723960     1.189107810     0.277214050 
N3 N    -0.243465550     1.217504750     0.248034980 
O1 O     0.197024080     1.155716600    -0.045343530 
O2 O    -0.370628850     1.206053580     0.080387420 
O3 O    -0.222590750     1.234939910     0.412720040 
H1 H     0.987200510     0.867090080     0.669724360 
H2 H     1.070507590     0.883303600     1.079541770 
H3 H     0.854215240     0.876606500     0.764754120 
H4 H     0.817231260     0.899487730     0.249630680 
H5 H     1.031998200     0.906108120     0.561654380 
H6 H     0.995402580     0.925127080     0.997553130 
H7 H     0.780495910     0.918516460     0.685059940 
H8 H     0.743998950     0.940779350     0.168619690 
H9 H     0.958916500     0.947381440     0.481139900 
H10 H     0.922014250     0.966416780     0.917026950 
H11 H     0.707004140     0.959870470     0.603437000 
H12 H     0.671715820     0.982113110     0.088260300 
H13 H     0.886714480     0.988659070     0.402204980 
H14 H     0.848993060     1.007702150     0.836866280 
H15 H     0.633844060     1.001242020     0.521157770 
H16 H     0.600578940     1.023480570     0.008213220 
H17 H     0.815669960     1.029962250     0.324773930 
H18 H     0.776279330     1.048999980     0.756906180 
H19 H     0.561003140     1.042630950     0.437843160 
H20 H     0.530670690     1.064873370    -0.071678050 
H21 H     0.745821040     1.071303640     0.248950550 
H22 H     0.703497870     1.090304410     0.676765860 
H23 H     0.488138030     1.084018520     0.352605620 
H24 H     0.461865920     1.106245150    -0.151782680 
H25 H     0.677023580     1.112675080     0.174929660 
H26 H     0.629035070     1.131756460     0.594784330 
H27 H     0.413049270     1.125473790     0.259898350 
H28 H     0.390369330     1.147438080    -0.235355410 
H29 H     0.605927860     1.154263610     0.095377690 
H30 H     0.538964520     1.181401000     0.333354850 
H31 H     0.384482870     1.199927130     0.415019280 
H32 H     0.277985650     1.225554990     0.568747150 
H33 H     0.045578270     1.238372950     0.559114980 
H34 H    -0.235843590     1.180096140    -0.053025780 
H35 H    -0.003945620     1.166843970    -0.047202780 

#END
data_-176.256_gel25_2_689_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 33.475
_cell_length_b 5.635
_cell_length_c 27.6988
_cell_angle_alpha 97.9329
_cell_angle_beta 161.5428
_cell_angle_gamma 95.8588
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.796155920     0.722884560     1.050551080 
C2 C     0.963884960     0.806335420     1.261064450 
C3 C     0.931487270     0.634366090     1.267449020 
C4 C     1.098371480     0.715874310     1.477252670 
C5 C     1.065945350     0.543836060     1.483577550 
C6 C     1.232690770     0.624507820     1.693057870 
C7 C     1.200543280     0.452818200     1.699717160 
C8 C     1.367015040     0.532104130     1.908637180 
C9 C     1.335333940     0.361361100     1.915907920 
C10 C     1.501422340     0.438786840     2.124068760 
C11 C     1.470402250     0.269967380     2.132278980 
C12 C     1.636013250     0.345126950     2.339517830 
C13 C     1.605802740     0.180465050     2.349091490 
C14 C     1.772692600     0.257723460     2.557044250 
C15 C     1.771793420     0.268452790     2.644949460 
C16 C     1.747339390     0.172432660     2.703756930 
C17 C     1.689536380    -0.074055300     2.666029980 
C18 C     1.696941960    -0.005521080     2.724903960 
C19 C     1.762766190     0.312576550     2.822704600 
C20 C     1.820644930     0.560024900     2.861579650 
C21 C     1.813460830     0.492282440     2.802811780 
N1 N     1.748576540     0.108390220     2.572049210 
N2 N     1.735195950     0.082221470     2.639287200 
N3 N     1.770789060     0.386837660     2.885333770 
O1 O     1.821128270     0.547008580     2.709954490 
O2 O     1.823149640     0.663189980     2.963761450 
O3 O     1.724541850     0.167792860     2.855501830 
H1 H     0.822940170     0.848410940     1.050166590 
H2 H     0.668904160     0.434213750     0.892604840 
H3 H     0.765605360     0.819652360     1.044806390 
H4 H     1.090229700     1.097045280     1.416697690 
H5 H     0.994420570     0.714843470     1.265740510 
H6 H     0.804972020     0.343375840     1.111658860 
H7 H     0.901021970     0.725947580     1.262914870 
H8 H     1.224823780     1.006841190     1.632955180 
H9 H     1.128739550     0.624283530     1.481649210 
H10 H     0.939266360     0.252937260     1.327656240 
H11 H     1.036042820     0.636042260     1.479769160 
H12 H     1.359414000     0.915397870     1.848988470 
H13 H     1.262445890     0.532052930     1.696684430 
H14 H     1.073444450     0.162035820     1.543421530 
H15 H     1.171538200     0.546310350     1.697030810 
H16 H     1.494205510     0.822870600     2.064935170 
H17 H     1.395703250     0.437934190     1.910959940 
H18 H     1.207623670     0.070745840     1.759114910 
H19 H     1.307705480     0.457026190     1.914903070 
H20 H     1.629279000     0.729357190     2.280840830 
H21 H     1.528499360     0.341772150     2.124469970 
H22 H     1.341899470    -0.020406660     1.974935380 
H23 H     1.444882250     0.369111120     2.133802470 
H24 H     1.764676960     0.635409480     2.496719790 
H25 H     1.660674530     0.243557190     2.337083900 
H26 H     1.477134990    -0.109917160     2.192432010 
H27 H     1.585658230     0.287490280     2.357096840 
H28 H     1.900787190     0.546388160     2.713860610 
H29 H     1.795799290     0.149628370     2.553668510 
H30 H     1.707598910    -0.121987430     2.519502850 
H31 H     1.695131490    -0.146036390     2.582232320 
H32 H     1.638372440    -0.321457830     2.589653270 
H33 H     1.652909920    -0.192631590     2.696743120 
H34 H     1.871005510     0.804322820     2.937897200 
H35 H     1.857768970     0.681060830     2.831753310 

#END
data_-176.140_gel25_2_5993_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 29.2392
_cell_length_b 6.8302
_cell_length_c 9.8198
_cell_angle_alpha 60.4226
_cell_angle_beta 77.3243
_cell_angle_gamma 121.8384
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.240292770     0.133876180    -0.004656700 
C2 C     0.228438130     0.305962440    -0.138898520 
C3 C     0.155029790     0.052729400    -0.069693320 
C4 C     0.142596820     0.222284680    -0.202842770 
C5 C     0.069201600    -0.030874540    -0.133602030 
C6 C     0.056760030     0.139149390    -0.266449990 
C7 C    -0.016597640    -0.113641520    -0.197487710 
C8 C    -0.029074060     0.056980810    -0.329805040 
C9 C    -0.102342600    -0.195398670    -0.261400030 
C10 C    -0.114875160    -0.024046900    -0.392993560 
C11 C    -0.187966040    -0.276127910    -0.325525180 
C12 C    -0.200579980    -0.103968570    -0.456229050 
C13 C    -0.273282210    -0.356507240    -0.390362980 
C14 C    -0.284857760    -0.178970630    -0.522523290 
C15 C    -0.364910320    -0.305425980    -0.597923590 
C16 C    -0.461232270    -0.542666390    -0.616669750 
C17 C    -0.530998850    -0.844491390    -0.507223170 
C18 C    -0.563717120    -0.843587040    -0.589553240 
C19 C    -0.526564860    -0.538316660    -0.783425380 
C20 C    -0.457582490    -0.237002460    -0.894310140 
C21 C    -0.424599170    -0.236877180    -0.812246490 
N1 N    -0.353408550    -0.414547350    -0.464860290 
N2 N    -0.432242530    -0.566270530    -0.522401260 
N3 N    -0.560919740    -0.535556310    -0.871823620 
O1 O    -0.320828500    -0.009630620    -0.764359210 
O2 O    -0.527310980    -0.262113830    -1.041377220 
O3 O    -0.621344950    -0.807355100    -0.770844960 
H1 H     0.293018610     0.320318400    -0.057256470 
H2 H     0.201485810    -0.019964710     0.155817440 
H3 H     0.235052430    -0.034842350    -0.007340000 
H4 H     0.268912230     0.464269450    -0.299363400 
H5 H     0.235738550     0.479698570    -0.137637800 
H6 H     0.114474560    -0.106019980     0.090962210 
H7 H     0.147685650    -0.121169590    -0.071021280 
H8 H     0.183166160     0.381008420    -0.363450520 
H9 H     0.149970340     0.396155910    -0.201448080 
H10 H     0.028624180    -0.190110830     0.027144090 
H11 H     0.061870190    -0.204259030    -0.135468760 
H12 H     0.097371050     0.298634710    -0.427226290 
H13 H     0.064062980     0.312356510    -0.264419560 
H14 H    -0.057220760    -0.273965320    -0.036480940 
H15 H    -0.023816500    -0.286028480    -0.200290960 
H16 H     0.011634830     0.217895730    -0.490875880 
H17 H    -0.021971060     0.228855380    -0.326611070 
H18 H    -0.143077240    -0.357519000    -0.100010230 
H19 H    -0.109310950    -0.366065580    -0.265694230 
H20 H    -0.073984550     0.139126140    -0.554482160 
H21 H    -0.108170410     0.145586910    -0.387973510 
H22 H    -0.228927680    -0.440993560    -0.163639660 
H23 H    -0.194475980    -0.443940330    -0.332144860 
H24 H    -0.159345100     0.062579380    -0.618219270 
H25 H    -0.194574410     0.062081570    -0.448393050 
H26 H    -0.315046310    -0.525502220    -0.228311530 
H27 H    -0.278859190    -0.517269930    -0.402652910 
H28 H    -0.244161870    -0.014560460    -0.683691840 
H29 H    -0.280859610    -0.019400150    -0.511889240 
H30 H    -0.391125720    -0.661263740    -0.328490960 
H31 H    -0.464570700    -0.802333240    -0.382436010 
H32 H    -0.559576930    -1.081408130    -0.356154660 
H33 H    -0.617242780    -1.073594410    -0.507125540 
H34 H    -0.430331860    -0.004601930    -1.044448010 
H35 H    -0.371182970    -0.005750570    -0.896021910 

#END
data_-175.871_gel25_2_6464_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.7889
_cell_length_b 5.6008
_cell_length_c 31.6515
_cell_angle_alpha 103.6104
_cell_angle_beta 39.201
_cell_angle_gamma 114.8942
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.697643990     0.819424770     0.724586230 
C2 C     0.517188600     0.584323970     0.782728100 
C3 C     0.575449660     0.509231030     0.807669520 
C4 C     0.395925570     0.274423420     0.865883530 
C5 C     0.454148740     0.199434430     0.890832140 
C6 C     0.274168220    -0.034771920     0.949216980 
C7 C     0.332151130    -0.110115400     0.974208290 
C8 C     0.151527940    -0.343344170     1.032851980 
C9 C     0.209359500    -0.419423870     1.057813210 
C10 C     0.027918870    -0.651352360     1.116795310 
C11 C     0.085919300    -0.728678420     1.141552160 
C12 C    -0.096473700    -0.959050160     1.200939860 
C13 C    -0.037104550    -1.038496830     1.224947150 
C14 C    -0.221944470    -1.268349300     1.284486920 
C15 C    -0.225790600    -1.265403330     1.363212410 
C16 C    -0.203382330    -1.325258270     1.433027360 
C17 C    -0.130990870    -1.456656280     1.439234120 
C18 C    -0.157315810    -1.421064450     1.490208380 
C19 C    -0.256990820    -1.252431310     1.535657830 
C20 C    -0.329747220    -1.120519320     1.530475970 
C21 C    -0.303602530    -1.155664870     1.479419500 
N1 N    -0.168149750    -1.350754990     1.307592700 
N2 N    -0.170494250    -1.372406410     1.380204360 
N3 N    -0.285685800    -1.213994380     1.589914320 
O1 O    -0.314562760    -1.109846820     1.394125680 
O2 O    -0.371558940    -1.061706250     1.628655220 
O3 O    -0.222054540    -1.336663590     1.593377600 
H1 H     0.651729210     0.868980070     0.707843900 
H2 H     0.742933630     0.997572890     0.739883140 
H3 H     0.839413250     0.774436160     0.680891330 
H4 H     0.471700170     0.410483330     0.766584130 
H5 H     0.375673850     0.631987280     0.825133190 
H6 H     0.621147240     0.683164570     0.823799980 
H7 H     0.717013330     0.461327180     0.765268630 
H8 H     0.350282740     0.100600630     0.849730070 
H9 H     0.254453470     0.322503710     0.908242060 
H10 H     0.500236080     0.373398830     0.906852150 
H11 H     0.595289000     0.150683950     0.848533090 
H12 H     0.227932750    -0.208676250     0.933225400 
H13 H     0.133118670     0.014180310     0.991510980 
H14 H     0.379116210     0.064030290     0.989980370 
H15 H     0.472671370    -0.160128880     0.931998790 
H16 H     0.104225010    -0.517321180     1.017140000 
H17 H     0.011193980    -0.292965870     1.075085530 
H18 H     0.257692310    -0.245139620     1.073219740 
H19 H     0.348938110    -0.471274630     1.015692340 
H20 H    -0.021008520    -0.825301990     1.101492590 
H21 H    -0.111351960    -0.598939970     1.158999870 
H22 H     0.136213280    -0.554462050     1.156468320 
H23 H     0.224029850    -0.783222360     1.099532310 
H24 H    -0.147663770    -1.132586260     1.186161710 
H25 H    -0.234185840    -0.903702820     1.243172690 
H26 H     0.015085400    -0.866391220     1.239691050 
H27 H     0.096915410    -1.099982100     1.183442040 
H28 H    -0.272462260    -1.441924780     1.269829210 
H29 H    -0.358496660    -1.213361000     1.327593760 
H30 H    -0.094958260    -1.479544920     1.283320810 
H31 H    -0.097345260    -1.499573550     1.351099270 
H32 H    -0.053465370    -1.587823440     1.403580070 
H33 H    -0.102527330    -1.520867740     1.495534450 
H34 H    -0.406415410    -0.991015840     1.566662430 
H35 H    -0.358979960    -1.054997790     1.474652660 

#END
data_-175.852_gel25_14_3363_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 11.3254
_cell_length_b 52.0972
_cell_length_c 6.9304
_cell_angle_alpha 90.0
_cell_angle_beta 148.1388
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.692762470     0.518346570     0.567223310 
C2 C     0.716937860     0.521132140     0.382031960 
C3 C     0.907235100     0.539166340     0.587345800 
C4 C     0.933012070     0.542066130     0.404565260 
C5 C     1.123306350     0.560086600     0.609903830 
C6 C     1.149390440     0.562889630     0.427488970 
C7 C     1.339542110     0.580913180     0.632370060 
C8 C     1.366162700     0.583570600     0.450645870 
C9 C     1.555889560     0.601634770     0.654629850 
C10 C     1.583243670     0.604103020     0.473866980 
C11 C     1.772053550     0.622276770     0.676352680 
C12 C     1.800322300     0.624522320     0.496795290 
C13 C     1.987012850     0.642984920     0.696722690 
C14 C     2.012888950     0.644857910     0.513427300 
C15 C     2.158315010     0.688608010     0.674197040 
C16 C     2.370912360     0.729443510     0.912027330 
C17 C     2.582672420     0.739148250     1.155610380 
C18 C     2.622234790     0.765275110     1.206067410 
C19 C     2.448834680     0.781995440     1.011600750 
C20 C     2.238234550     0.772831420     0.769416100 
C21 C     2.197903790     0.746644550     0.718031220 
N1 N     2.187558620     0.662685800     0.695691090 
N2 N     2.345446830     0.702850500     0.877632720 
N3 N     2.489698840     0.809737820     1.064119120 
O1 O     1.985265440     0.698154770     0.492621940 
O2 O     2.348257800     0.823795970     0.940007000 
O3 O     2.663252390     0.817264600     1.229439960 
H1 H     0.556043830     0.505356770     0.415378070 
H2 H     0.846208840     0.510741260     0.844579420 
H3 H     0.658645720     0.536909290     0.587671600 
H4 H     0.559542590     0.528219190     0.102277070 
H5 H     0.745348920     0.502205610     0.356743450 
H6 H     1.064847210     0.532098820     0.867498540 
H7 H     0.878882470     0.558121770     0.612611940 
H8 H     0.775370560     0.549128610     0.124463180 
H9 H     0.961295490     0.523102580     0.379357770 
H10 H     1.280888870     0.553057520     0.890256070 
H11 H     1.094808870     0.579070580     0.634375470 
H12 H     0.991760470     0.569896000     0.147030610 
H13 H     1.178003330     0.543899810     0.403289540 
H14 H     1.497074040     0.573960810     0.913241910 
H15 H     1.310537810     0.599933620     0.655344700 
H16 H     1.208502810     0.590467760     0.169525270 
H17 H     1.395567710     0.564546870     0.428386030 
H18 H     1.713429010     0.594817350     0.936337940 
H19 H     1.525891880     0.620697440     0.675124350 
H20 H     1.425473380     0.610819650     0.191732750 
H21 H     1.614114570     0.585044070     0.454765160 
H22 H     1.929740660     0.615680870     0.959283760 
H23 H     1.740343270     0.641385370     0.692882040 
H24 H     1.642215850     0.630948300     0.213226900 
H25 H     1.833684530     0.605424780     0.482675750 
H26 H     2.146101990     0.636823410     0.981248530 
H27 H     1.951735820     0.662200330     0.703788680 
H28 H     1.856246780     0.651397270     0.231817930 
H29 H     2.052014350     0.626065100     0.506093250 
H30 H     2.333078630     0.655489140     0.848694770 
H31 H     2.480090820     0.692960780     1.018200230 
H32 H     2.716944080     0.725972960     1.306177390 
H33 H     2.784073300     0.772967440     1.392362640 
H34 H     2.107477880     0.786377260     0.622935880 
H35 H     2.035737680     0.739212110     0.531439710 

#END
data_-175.678_gel25_2_795_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.5939
_cell_length_b 23.901
_cell_length_c 9.0159
_cell_angle_alpha 112.4074
_cell_angle_beta 93.3525
_cell_angle_gamma 100.9938
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.599697690     0.238199520     0.060325660 
C2 C     0.481975020     0.285697950     0.181537120 
C3 C     0.353468000     0.321503770     0.105515220 
C4 C     0.234846820     0.369097900     0.225714140 
C5 C     0.106301410     0.404872620     0.149694820 
C6 C    -0.013016540     0.452283960     0.269925470 
C7 C    -0.141547490     0.488123070     0.194129000 
C8 C    -0.261963160     0.535248170     0.314350130 
C9 C    -0.390096680     0.571244870     0.238883630 
C10 C    -0.511964890     0.617993700     0.359067250 
C11 C    -0.638938010     0.654284060     0.284009530 
C12 C    -0.762561190     0.700586830     0.404123770 
C13 C    -0.886266600     0.737442080     0.329397860 
C14 C    -1.009426370     0.783253890     0.451391780 
C15 C    -0.989762870     0.872451700     0.376420620 
C16 C    -1.046887950     0.954267890     0.276045780 
C17 C    -1.222607250     0.973154950     0.199065550 
C18 C    -1.158945320     1.026237360     0.169108770 
C19 C    -0.917181960     1.061050260     0.216361180 
C20 C    -0.740511510     1.043265940     0.292629120 
C21 C    -0.803657800     0.990070680     0.322905220 
N1 N    -1.125282210     0.819718260     0.383686430 
N2 N    -1.126616810     0.900164310     0.301544970 
N3 N    -0.848276190     1.117380270     0.184781580 
O1 O    -0.772325830     0.893146030     0.431346960 
O2 O    -0.631417830     1.145262830     0.219861460 
O3 O    -1.011840820     1.133319250     0.125003770 
H1 H     0.689767120     0.213276300     0.117690990 
H2 H     0.461712840     0.203692150    -0.039656570 
H3 H     0.738414640     0.260874530     0.007855340 
H4 H     0.622958310     0.318824420     0.282138770 
H5 H     0.348466440     0.262016240     0.235220370 
H6 H     0.212414360     0.288383580     0.004726320 
H7 H     0.486989270     0.345256850     0.051829170 
H8 H     0.375951600     0.402191990     0.326466640 
H9 H     0.101431250     0.345302370     0.279347010 
H10 H    -0.034453130     0.371777460     0.048716010 
H11 H     0.239778210     0.428803960     0.096405000 
H12 H     0.127669890     0.485347300     0.370982900 
H13 H    -0.146566510     0.428313790     0.323100680 
H14 H    -0.281659110     0.455055530     0.092699020 
H15 H    -0.007853590     0.512305000     0.141515320 
H16 H    -0.121992590     0.568233620     0.415960350 
H17 H    -0.395955370     0.511008800     0.366685500 
H18 H    -0.529268230     0.538263350     0.136747440 
H19 H    -0.255872620     0.595773380     0.187353270 
H20 H    -0.373041500     0.650820430     0.461516150 
H21 H    -0.646875970     0.593393060     0.410078600 
H22 H    -0.776854090     0.621504210     0.180862110 
H23 H    -0.503756160     0.679298360     0.234190960 
H24 H    -0.624975910     0.733082770     0.507735650 
H25 H    -0.899136670     0.675488270     0.453094870 
H26 H    -1.023876640     0.705469740     0.225218050 
H27 H    -0.749634820     0.763728610     0.283879360 
H28 H    -0.872746480     0.815902750     0.554218050 
H29 H    -1.150586990     0.758678360     0.498044380 
H30 H    -1.304750190     0.803999940     0.336932040 
H31 H    -1.305645280     0.879043290     0.260359790 
H32 H    -1.410702890     0.945728490     0.162603960 
H33 H    -1.292098160     1.041220510     0.110050510 
H34 H    -0.554500770     1.071432670     0.327678170 
H35 H    -0.669127260     0.975614650     0.381891250 

#END
data_-175.301_gel25_19_8345_final 
loop_
_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 8.762
_cell_length_b 5.4347
_cell_length_c 45.4881
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.420037470     0.966005250     0.864977280 
C2 C     0.324848660     0.807206850     0.885829950 
C3 C     0.422082910     0.642135570     0.905645000 
C4 C     0.327964380     0.482690680     0.926615010 
C5 C     0.425175760     0.317750780     0.946430990 
C6 C     0.330897310     0.159101340     0.967464320 
C7 C     0.427923500    -0.006044200     0.987287460 
C8 C     0.333454520    -0.163464500     1.008420510 
C9 C     0.430252570    -0.329187720     1.028215700 
C10 C     0.335558320    -0.484998900     1.049480890 
C11 C     0.432147890    -0.651872670     1.069171450 
C12 C     0.337211240    -0.805781900     1.090597210 
C13 C     0.433879660    -0.975036500     1.109957180 
C14 C     0.336736970    -1.126397270     1.131274700 
C15 C     0.489206440    -1.211528760     1.175424000 
C16 C     0.642809140    -1.376610490     1.217609900 
C17 C     0.739931140    -1.572093360     1.225447340 
C18 C     0.821018380    -1.567125670     1.251496680 
C19 C     0.805366620    -1.364955080     1.270019140 
C20 C     0.710062380    -1.169702530     1.262715010 
C21 C     0.628584790    -1.173993790     1.236609260 
N1 N     0.426185680    -1.292365400     1.149655660 
N2 N     0.565258610    -1.396507080     1.190963180 
N3 N     0.890912100    -1.358594020     1.297708280 
O1 O     0.480544090    -0.998876710     1.183684960 
O2 O     0.869200060    -1.184029170     1.314240440 
O3 O     0.979275410    -1.528548360     1.302718590 
H1 H     0.347856510     1.082128470     0.851129480 
H2 H     0.497173590     1.086710460     0.877226460 
H3 H     0.490044970     0.851709270     0.850469730 
H4 H     0.246271190     0.692295880     0.873046130 
H5 H     0.253073970     0.925822880     0.899580080 
H6 H     0.500852900     0.756970640     0.918437350 
H7 H     0.493905540     0.523221700     0.891902070 
H8 H     0.249215840     0.367951830     0.913813010 
H9 H     0.256170920     0.601761850     0.940339520 
H10 H     0.504159520     0.432417090     0.959188760 
H11 H     0.496707940     0.198209120     0.932717210 
H12 H     0.251812580     0.044591900     0.954711380 
H13 H     0.259455570     0.278775050     0.981181780 
H14 H     0.507393870     0.108355950     0.999967530 
H15 H     0.498931730    -0.126445970     0.973580920 
H16 H     0.253747180    -0.277467630     0.995748560 
H17 H     0.262686890    -0.042890550     1.022155350 
H18 H     0.510510330    -0.215379350     1.040787500 
H19 H     0.500390120    -0.450746420     1.014491620 
H20 H     0.254881590    -0.598066910     1.036922060 
H21 H     0.265889020    -0.363259310     1.063278070 
H22 H     0.513580830    -0.539234250     1.081609000 
H23 H     0.500872930    -0.775007060     1.055397310 
H24 H     0.255122750    -0.917097760     1.078167700 
H25 H     0.269266850    -0.682480790     1.104528210 
H26 H     0.516872780    -0.866054180     1.122451240 
H27 H     0.499071580    -1.102307840     1.096181130 
H28 H     0.255524550    -1.238533450     1.118971440 
H29 H     0.271387970    -1.005740790     1.145822100 
H30 H     0.435675250    -1.469652140     1.143542420 
H31 H     0.565316170    -1.566471600     1.182083290 
H32 H     0.751441380    -1.729039330     1.210876200 
H33 H     0.895903580    -1.716073570     1.257770950 
H34 H     0.700705920    -1.015644150     1.277628120 
H35 H     0.554244410    -1.024280320     1.230602680 

#END
data_-175.287_gel25_14_1323_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 27.0579
_cell_length_b 8.8778
_cell_length_c 9.3643
_cell_angle_alpha 90.0
_cell_angle_beta 105.1908
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.251757060     0.693807070     0.651626780 
C2 C     0.210017740     0.790470260     0.688887540 
C3 C     0.168427610     0.697179710     0.731207040 
C4 C     0.126511020     0.792809320     0.768847330 
C5 C     0.084946790     0.699543910     0.811208970 
C6 C     0.043161040     0.795362900     0.849354270 
C7 C     0.001551340     0.702278200     0.891674210 
C8 C    -0.040032790     0.798334570     0.930611330 
C9 C    -0.081747290     0.705456470     0.972622460 
C10 C    -0.123068040     0.801800280     1.012604530 
C11 C    -0.164968130     0.709077890     1.053802390 
C12 C    -0.205979430     0.805739160     1.095040100 
C13 C    -0.248209970     0.712804860     1.134089300 
C14 C    -0.288671150     0.811655340     1.175491270 
C15 C    -0.379969920     0.757875500     1.143405480 
C16 C    -0.467725320     0.662727560     1.138687870 
C17 C    -0.493954980     0.550595220     1.195823610 
C18 C    -0.546836140     0.544623000     1.155755670 
C19 C    -0.574036230     0.651645550     1.057510330 
C20 C    -0.548912730     0.763473650     0.999694070 
C21 C    -0.495887840     0.769848180     1.039633130 
N1 N    -0.329837990     0.725622050     1.210841670 
N2 N    -0.414394770     0.660529850     1.184830110 
N3 N    -0.630146580     0.645874480     1.014377250 
O1 O    -0.392955280     0.862044060     1.057129500 
O2 O    -0.653163520     0.748386300     0.937271780 
O3 O    -0.650796610     0.538663750     1.057993930 
H1 H     0.280955020     0.763182680     0.622029300 
H2 H     0.270929140     0.623381280     0.745774460 
H3 H     0.235608500     0.618775110     0.558346890 
H4 H     0.192243200     0.862272800     0.594071450 
H5 H     0.227365480     0.867111830     0.780067590 
H6 H     0.186184010     0.625188510     0.826048880 
H7 H     0.151017000     0.620487530     0.639971510 
H8 H     0.108778390     0.864778460     0.673993740 
H9 H     0.143961670     0.869470510     0.860051740 
H10 H     0.102685780     0.627329540     0.905862470 
H11 H     0.067395420     0.623134590     0.719894230 
H12 H     0.025450930     0.867680910     0.754762970 
H13 H     0.060737750     0.871686540     0.940730130 
H14 H     0.019273970     0.629558190     0.985938740 
H15 H    -0.016178830     0.626371480     0.800101120 
H16 H    -0.057680370     0.871297420     0.836487360 
H17 H    -0.022279480     0.874015190     1.022373550 
H18 H    -0.064091330     0.631920250     1.066285200 
H19 H    -0.099706550     0.630381750     0.880573410 
H20 H    -0.140582970     0.875766170     0.919195910 
H21 H    -0.105102820     0.876437200     1.105053740 
H22 H    -0.147481590     0.634325840     1.146599500 
H23 H    -0.183228840     0.635352380     0.960977830 
H24 H    -0.223206800     0.881163070     1.002636510 
H25 H    -0.187751580     0.878742000     1.188643360 
H26 H    -0.231476360     0.636465520     1.226125760 
H27 H    -0.267319200     0.642484610     1.039802190 
H28 H    -0.306115700     0.886236320     1.083442180 
H29 H    -0.271238320     0.882224010     1.271134150 
H30 H    -0.320557850     0.638526130     1.281584710 
H31 H    -0.399434560     0.577946680     1.257156470 
H32 H    -0.472442550     0.467574360     1.272355410 
H33 H    -0.567425050     0.459073130     1.198792410 
H34 H    -0.571273910     0.844762000     0.923672870 
H35 H    -0.475800610     0.855734100     0.995917420 

#END
data_-175.096_gel25_14_7784_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.771
_cell_length_b 5.4471
_cell_length_c 47.1912
_cell_angle_alpha 90.0
_cell_angle_beta 104.9091
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.449895480     0.125014330     0.624101360 
C2 C     0.327443680    -0.029888200     0.602515150 
C3 C     0.400170830    -0.196678330     0.583390430 
C4 C     0.278688090    -0.352639310     0.561738300 
C5 C     0.351406000    -0.519441460     0.542628720 
C6 C     0.229822050    -0.675953560     0.521064610 
C7 C     0.302326500    -0.842784530     0.501927210 
C8 C     0.180642890    -1.000169830     0.480499930 
C9 C     0.252863850    -1.166713370     0.461291940 
C10 C     0.131073650    -1.325257640     0.440044070 
C11 C     0.202999590    -1.490848050     0.420702340 
C12 C     0.081105840    -1.650801380     0.399666690 
C13 C     0.152985680    -1.813525390     0.380063140 
C14 C     0.029173230    -1.972472150     0.359299800 
C15 C     0.113366660    -2.036385190     0.314077020 
C16 C     0.218407680    -2.172801680     0.271935880 
C17 C     0.305224650    -2.360009870     0.262708380 
C18 C     0.344462470    -2.343573710     0.236226200 
C19 C     0.296708360    -2.138144990     0.218662320 
C20 C     0.210808860    -1.950962000     0.227340630 
C21 C     0.171210720    -1.966805420     0.253879130 
N1 N     0.094474730    -2.126439520     0.340024440 
N2 N     0.183937520    -2.203987650     0.298940860 
N3 N     0.338091290    -2.119353370     0.190554440 
O1 O     0.071232950    -1.831334270     0.305112420 
O2 O     0.289786500    -1.940521870     0.175091750 
O3 O     0.418750410    -2.283841120     0.184152680 
H1 H     0.394858220     0.241994290     0.637488020 
H2 H     0.536464980     0.008438390     0.638962590 
H3 H     0.514392730     0.244103840     0.612535500 
H4 H     0.240258930     0.090989880     0.588348140 
H5 H     0.261929410    -0.142709560     0.614608040 
H6 H     0.487539390    -0.317644280     0.597551090 
H7 H     0.465698380    -0.083906330     0.571262600 
H8 H     0.191355740    -0.231600390     0.547589950 
H9 H     0.213214800    -0.465269270     0.573886310 
H10 H     0.438987240    -0.640134130     0.556774870 
H11 H     0.416558200    -0.406847970     0.530420030 
H12 H     0.142153420    -0.555298390     0.506935120 
H13 H     0.164774630    -0.788594440     0.533290200 
H14 H     0.390404380    -0.962869440     0.516054260 
H15 H     0.366849710    -0.730149560     0.489607580 
H16 H     0.092364380    -0.880147500     0.466415600 
H17 H     0.116371390    -1.113075280     0.492842260 
H18 H     0.341720660    -1.285951930     0.475367960 
H19 H     0.316383520    -1.053777720     0.448821950 
H20 H     0.041866860    -1.206120380     0.426048220 
H21 H     0.068019760    -1.438861740     0.452538930 
H22 H     0.292976610    -1.609035730     0.434666650 
H23 H     0.264932800    -1.377260670     0.408025370 
H24 H    -0.009395890    -1.532678500     0.385847990 
H25 H     0.019920290    -1.765787240     0.412367120 
H26 H     0.244125410    -1.932161470     0.393616270 
H27 H     0.210879480    -1.699323300     0.366838120 
H28 H    -0.060579290    -1.855451850     0.345390870 
H29 H    -0.029914170    -2.092729810     0.371693490 
H30 H     0.130795270    -2.296975110     0.346727340 
H31 H     0.214214300    -2.368955500     0.308404090 
H32 H     0.342003260    -2.519539440     0.276542830 
H33 H     0.411118160    -2.485996090     0.228898520 
H34 H     0.175670150    -1.794096160     0.213139790 
H35 H     0.104694750    -1.823490600     0.260942700 

#END
data_-174.829_gel25_2_111_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 20.6065
_cell_length_b 7.2707
_cell_length_c 8.8268
_cell_angle_alpha 116.4807
_cell_angle_beta 90.9312
_cell_angle_gamma 112.6162
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.267213670     0.860474700     0.026895420 
C2 C     0.256155620     0.939398880    -0.101600110 
C3 C     0.178960190     0.807824040    -0.212005410 
C4 C     0.167298870     0.885624860    -0.340865370 
C5 C     0.090120570     0.754148450    -0.451181370 
C6 C     0.078483050     0.832746110    -0.579519880 
C7 C     0.001342080     0.701376340    -0.690003650 
C8 C    -0.010281260     0.781151010    -0.817530450 
C9 C    -0.087346570     0.649623010    -0.928437840 
C10 C    -0.098962190     0.730917920    -1.054899650 
C11 C    -0.175888590     0.598663210    -1.166608210 
C12 C    -0.187510060     0.681743280    -1.291809730 
C13 C    -0.264154530     0.547092240    -1.405084100 
C14 C    -0.274637290     0.633560210    -1.528719910 
C15 C    -0.358583840     0.494465910    -1.797703110 
C16 C    -0.460462820     0.310654830    -2.053855560 
C17 C    -0.534503720     0.162019100    -2.122060390 
C18 C    -0.568641010     0.107554220    -2.282460950 
C19 C    -0.528617070     0.202201450    -2.376403750 
C20 C    -0.455394890     0.349511960    -2.311519900 
C21 C    -0.420974890     0.404570330    -2.150706210 
N1 N    -0.347014600     0.505324740    -1.640235580 
N2 N    -0.430313060     0.356395380    -1.891269440 
N3 N    -0.564466560     0.144943650    -2.546767860 
O1 O    -0.310969280     0.597079890    -1.849396190 
O2 O    -0.527939680     0.231861960    -2.626077380 
O3 O    -0.628981700     0.013224210    -2.600042890 
H1 H     0.322699920     0.957321020     0.104100110 
H2 H     0.231412700     0.882081740     0.116948420 
H3 H     0.255556540     0.679470090    -0.041033170 
H4 H     0.293734050     0.920817340    -0.187597120 
H5 H     0.269923050     1.122286400    -0.030623020 
H6 H     0.141295510     0.826186670    -0.126041950 
H7 H     0.165141270     0.624746070    -0.283188110 
H8 H     0.204978380     0.867262000    -0.426756020 
H9 H     0.181148130     1.068700490    -0.269563540 
H10 H     0.052420040     0.772086290    -0.365301640 
H11 H     0.076308580     0.571127250    -0.522846660 
H12 H     0.116224120     0.815015390    -0.665302550 
H13 H     0.092268450     1.015754580    -0.507752540 
H14 H    -0.036432120     0.718414290    -0.604232020 
H15 H    -0.012366860     0.518465440    -0.762335150 
H16 H     0.027595260     0.764604820    -0.903053100 
H17 H     0.003314620     0.963987760    -0.745058570 
H18 H    -0.125279350     0.665171340    -0.842959290 
H19 H    -0.100817650     0.466952200    -1.001676660 
H20 H    -0.060843340     0.716255720    -1.139910660 
H21 H    -0.085750800     0.913416300    -0.981501120 
H22 H    -0.214122420     0.611916760    -1.081776230 
H23 H    -0.188916970     0.416478880    -1.241101300 
H24 H    -0.148953360     0.669927460    -1.375791400 
H25 H    -0.174978420     0.863674790    -1.217155220 
H26 H    -0.303312060     0.556881070    -1.322654720 
H27 H    -0.276277860     0.366398680    -1.482887680 
H28 H    -0.236643470     0.620759940    -1.613212990 
H29 H    -0.264157290     0.813206280    -1.455801450 
H30 H    -0.387725250     0.418070610    -1.601852700 
H31 H    -0.465332150     0.279271150    -1.836071260 
H32 H    -0.565300760     0.088959670    -2.047942910 
H33 H    -0.625443450    -0.006398860    -2.336290360 
H34 H    -0.426001610     0.419873550    -2.388041970 
H35 H    -0.364283270     0.518434510    -2.098450280 

#END
data_-174.659_gel25_2_4679_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 26.553
_cell_length_b 4.8752
_cell_length_c 77.7569
_cell_angle_alpha 99.2948
_cell_angle_beta 172.7853
_cell_angle_gamma 84.3258
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.457578980     0.489177540     0.916956320 
C2 C     0.167393310     0.438907900     0.801987120 
C3 C     0.442650450     0.663271000     0.882755620 
C4 C     0.155660390     0.614712260     0.768811030 
C5 C     0.430892290     0.838921620     0.849572540 
C6 C     0.143798270     0.789227610     0.735569240 
C7 C     0.418432520     1.013346340     0.816116700 
C8 C     0.131349010     0.961970630     0.702080670 
C9 C     0.405075080     1.186383700     0.782320710 
C10 C     0.118079840     1.132834970     0.668266670 
C11 C     0.390629530     1.358322040     0.748141030 
C12 C     0.103817780     1.302224470     0.634090500 
C13 C     0.375220830     1.530983860     0.713718610 
C14 C     0.082458590     1.469850840     0.597719760 
C15 C     0.343131950     1.573892270     0.657043480 
C16 C     0.658281870     1.782228810     0.736502150 
C17 C     0.953555590     2.063357740     0.830291070 
C18 C     1.050857010     2.051844910     0.845963790 
C19 C     0.851885080     1.756684770     0.767310730 
C20 C     0.559150840     1.475821780     0.674025390 
C21 C     0.460820730     1.486391070     0.658044170 
N1 N     0.331607890     1.688612930     0.670285160 
N2 N     0.578547650     1.815364320     0.727101090 
N3 N     0.953154280     1.742731180     0.783251810 
O1 O     0.168523730     1.289552860     0.591836430 
O2 O     0.748965290     1.482649830     0.704212130 
O3 O     1.236520230     1.992427060     0.874824570 
H1 H     0.252937890     0.325846800     0.856284970 
H2 H     0.747011460     0.448990810     1.011910990 
H3 H     0.601147330     0.733621550     0.972930080 
H4 H    -0.125553290     0.473455940     0.706227360 
H5 H     0.018456960     0.190388640     0.744671250 
H6 H     0.736159870     0.629032060     0.978703490 
H7 H     0.591650570     0.912105420     0.940084230 
H8 H    -0.137774590     0.648922610     0.672896090 
H9 H     0.006759390     0.365830980     0.711529980 
H10 H     0.724914780     0.805235860     0.945714610 
H11 H     0.578895540     1.087837030     0.906529290 
H12 H    -0.150465060     0.822616710     0.639343910 
H13 H    -0.003889320     0.540305970     0.678721640 
H14 H     0.713661390     0.980809700     0.912715570 
H15 H     0.564633450     1.262297690     0.872432090 
H16 H    -0.164442450     0.993794650     0.605289690 
H17 H    -0.014031600     0.713109570     0.646035170 
H18 H     0.702240110     1.155799890     0.879640400 
H19 H     0.548307600     1.435236710     0.837601300 
H20 H    -0.180070700     1.162128040     0.570611940 
H21 H    -0.023568790     0.884243240     0.613493940 
H22 H     0.690648800     1.330830730     0.846503590 
H23 H     0.529097490     1.606807110     0.801778140 
H24 H    -0.197716710     1.327584220     0.535222900 
H25 H    -0.031983210     1.054191670     0.581286670 
H26 H     0.678836230     1.508798890     0.813227290 
H27 H     0.501950780     1.778353600     0.763232380 
H28 H    -0.216491390     1.496784170     0.499657610 
H29 H    -0.045280130     1.225941540     0.547298620 
H30 H     0.479841600     1.925438090     0.725042670 
H31 H     0.709734860     2.043213420     0.777882150 
H32 H     1.107169930     2.292505810     0.891190840 
H33 H     1.276823040     2.265950430     0.917560130 
H34 H     0.410798720     1.250788200     0.614665780 
H35 H     0.234820160     1.271119510     0.586262910 

#END
data_-174.439_gel25_2_7188_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 27.0041
_cell_length_b 5.382
_cell_length_c 7.6598
_cell_angle_alpha 89.4837
_cell_angle_beta 95.9308
_cell_angle_gamma 97.7617
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.754959900     0.772834780     0.447496960 
C2 C     0.704640610     0.763978680     0.334305630 
C3 C     0.670976510     0.944311830     0.397798680 
C4 C     0.620562260     0.937118730     0.285345620 
C5 C     0.586919480     1.117469110     0.348783770 
C6 C     0.536596620     1.110721190     0.235795560 
C7 C     0.502895440     1.290871980     0.299094880 
C8 C     0.452717710     1.284881690     0.185324410 
C9 C     0.418908290     1.464469360     0.248647490 
C10 C     0.368921710     1.459505680     0.133869440 
C11 C     0.334948950     1.637916530     0.197615130 
C12 C     0.285187720     1.634218350     0.081653440 
C13 C     0.250993090     1.810000660     0.147092080 
C14 C     0.201566320     1.804037130     0.028892140 
C15 C     0.119238530     1.875485610     0.112631980 
C16 C     0.042928110     2.023592500     0.215849910 
C17 C     0.027283220     2.218062320     0.309148030 
C18 C    -0.021626500     2.203386320     0.350612580 
C19 C    -0.055472320     1.992420770     0.298579800 
C20 C    -0.040837160     1.798024060     0.206252350 
C21 C     0.008174130     1.812080590     0.164399970 
N1 N     0.167932800     1.967137630     0.090205080 
N2 N     0.092903870     2.053483200     0.179543550 
N3 N    -0.107407700     1.975459600     0.342313060 
O1 O     0.100866540     1.660734660     0.076074580 
O2 O    -0.136514630     1.788800280     0.293025940 
O3 O    -0.118701790     2.149217010     0.425791620 
H1 H     0.778248050     0.642673920     0.399164410 
H2 H     0.776235110     0.960980740     0.448479540 
H3 H     0.749368660     0.723136020     0.583589310 
H4 H     0.684623210     0.572535960     0.332344060 
H5 H     0.711330080     0.808255120     0.198005420 
H6 H     0.690991980     1.135985440     0.399923330 
H7 H     0.664232640     0.900050490     0.534190430 
H8 H     0.600572210     0.745432070     0.283247710 
H9 H     0.627348810     0.981336000     0.149000780 
H10 H     0.606944680     1.309099980     0.351249790 
H11 H     0.580017300     1.072926240     0.484974050 
H12 H     0.516588000     0.919058830     0.233186320 
H13 H     0.543528630     1.155415110     0.099642650 
H14 H     0.522963660     1.482443110     0.302306510 
H15 H     0.495785430     1.245608500     0.435000650 
H16 H     0.432695640     1.093224010     0.181780010 
H17 H     0.459863010     1.330615460     0.049502270 
H18 H     0.439005970     1.656010800     0.253048670 
H19 H     0.411520810     1.417895120     0.384109060 
H20 H     0.348913470     1.267812820     0.128875000 
H21 H     0.376338610     1.507067520    -0.001449690 
H22 H     0.355021460     1.829509040     0.203773700 
H23 H     0.327179570     1.589160220     0.332352380 
H24 H     0.265292650     1.442355350     0.074566270 
H25 H     0.292959920     1.684805050    -0.052925200 
H26 H     0.270503840     2.002576740     0.155342410 
H27 H     0.242156480     1.756508740     0.279672740 
H28 H     0.181521800     1.613647800     0.022383070 
H29 H     0.208706610     1.860455000    -0.104692750 
H30 H     0.181822940     2.145831550     0.121925100 
H31 H     0.111828220     2.226007760     0.205244030 
H32 H     0.053924320     2.381875500     0.349232480 
H33 H    -0.034099860     2.351362930     0.422239080 
H34 H    -0.068134090     1.636998630     0.167924200 
H35 H     0.020153080     1.663204830     0.092916520 

#END
data_-174.284_gel25_2_5129_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.0637
_cell_length_b 33.3299
_cell_length_c 8.9706
_cell_angle_alpha 108.9817
_cell_angle_beta 111.3491
_cell_angle_gamma 34.7618
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.167455940     0.297722930     0.858120250 
C2 C     0.342873270     0.308867910     0.867523930 
C3 C     0.099895030     0.381118670     0.813430300 
C4 C     0.272784240     0.392836400     0.822536210 
C5 C     0.029850790     0.465074980     0.768519390 
C6 C     0.202956080     0.476807670     0.778269750 
C7 C    -0.039579880     0.549007740     0.724224130 
C8 C     0.133732320     0.560785010     0.734959070 
C9 C    -0.108240230     0.632892200     0.680601730 
C10 C     0.065287300     0.644738300     0.692623220 
C11 C    -0.176013940     0.716659420     0.637425410 
C12 C    -0.002291770     0.728601900     0.650973650 
C13 C    -0.243117030     0.800114900     0.593543440 
C14 C    -0.064452840     0.811040070     0.608728130 
C15 C    -0.321440740     0.883883090     0.397366180 
C16 C    -0.648223410     0.976331830     0.216359030 
C17 C    -0.899269730     1.049040310     0.208926480 
C18 C    -1.005100320     1.076917340     0.069973750 
C19 C    -0.859290060     1.031882160    -0.063493540 
C20 C    -0.610770290     0.959860240    -0.058848630 
C21 C    -0.503935090     0.931706660     0.080284250 
N1 N    -0.287864170     0.878430350     0.552194870 
N2 N    -0.556472730     0.952637680     0.361085300 
N3 N    -0.970647920     1.061109050    -0.211376490 
O1 O    -0.159455260     0.833489600     0.301986060 
O2 O    -0.848717950     1.020687240    -0.329070880 
O3 O    -1.179601970     1.124374150    -0.208677540 
H1 H     0.346479680     0.245820000     0.897570850 
H2 H    -0.025962820     0.337310080     0.933684410 
H3 H     0.043217700     0.301904470     0.735352680 
H4 H     0.540228990     0.267651630     0.793754420 
H5 H     0.472193690     0.302652850     0.990761000 
H6 H    -0.097894320     0.422415250     0.887129290 
H7 H    -0.029534780     0.387375380     0.690047970 
H8 H     0.470541190     0.351526230     0.748851210 
H9 H     0.402178620     0.386551170     0.945935220 
H10 H    -0.168339970     0.506391850     0.841964940 
H11 H    -0.098979020     0.471315500     0.644989230 
H12 H     0.401354660     0.435458530     0.704949030 
H13 H     0.331578210     0.470596360     0.901851700 
H14 H    -0.238689360     0.590366790     0.797156100 
H15 H    -0.167254550     0.555130940     0.600430870 
H16 H     0.333334430     0.519343480     0.662325110 
H17 H     0.260826710     0.554778610     0.858853710 
H18 H    -0.308862730     0.674356110     0.752672560 
H19 H    -0.233950460     0.638758560     0.556422250 
H20 H     0.266782220     0.603124480     0.621094880 
H21 H     0.189840500     0.639136470     0.816975080 
H22 H    -0.378935170     0.758338690     0.708145950 
H23 H    -0.298507200     0.722059020     0.512708930 
H24 H     0.202011800     0.686659910     0.581149210 
H25 H     0.118214400     0.723707630     0.776013210 
H26 H    -0.449448020     0.842568790     0.662097350 
H27 H    -0.357776260     0.804560360     0.467752630 
H28 H     0.137735850     0.769630770     0.538601300 
H29 H     0.049365650     0.808135210     0.733487740 
H30 H    -0.426164780     0.921284710     0.627657580 
H31 H    -0.676509270     0.990418160     0.449268480 
H32 H    -1.011649750     1.083777730     0.313556550 
H33 H    -1.197699880     1.132643230     0.062708620 
H34 H    -0.503065860     0.926452810    -0.164787530 
H35 H    -0.311634620     0.876028720     0.085997390 

#END
data_-174.240_gel25_14_50_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 26.3513
_cell_length_b 8.867
_cell_length_c 9.3694
_cell_angle_alpha 90.0
_cell_angle_beta 94.8744
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.257582360     0.207970340     0.254858630 
C2 C     0.299811680     0.303587470     0.198127240 
C3 C     0.340283820     0.209298120     0.131212650 
C4 C     0.382680030     0.303882710     0.073979580 
C5 C     0.423126600     0.209621060     0.007037330 
C6 C     0.465393830     0.304416240    -0.050625840 
C7 C     0.505887150     0.210331860    -0.117545610 
C8 C     0.547955130     0.305397460    -0.175886610 
C9 C     0.588554660     0.211505600    -0.242547680 
C10 C     0.630362190     0.306902100    -0.301785380 
C11 C     0.671148380     0.213133350    -0.367727890 
C12 C     0.712649670     0.308899130    -0.428047590 
C13 C     0.753764940     0.214840240    -0.492023900 
C14 C     0.794738060     0.312829540    -0.552155880 
C15 C     0.885039050     0.255897000    -0.572694040 
C16 C     0.971476420     0.157837730    -0.618865250 
C17 C     0.996588190     0.047893700    -0.695182580 
C18 C     1.049143660     0.040183440    -0.685654370 
C19 C     1.077140490     0.143236860    -0.599049850 
C20 C     1.053126290     0.252846570    -0.522697430 
C21 C     1.000431110     0.260954450    -0.531999480 
N1 N     0.834859530     0.225625360    -0.611682230 
N2 N     0.918402750     0.157619910    -0.634511930 
N3 N     1.132911700     0.135597000    -0.588300470 
O1 O     0.898903480     0.359217770    -0.493099790 
O2 O     1.156561770     0.228807120    -0.512408090 
O3 O     1.152663320     0.036245400    -0.655930330 
H1 H     0.229201890     0.278052480     0.301829330 
H2 H     0.237829170     0.141170880     0.169010510 
H3 H     0.273103910     0.129413230     0.337456470 
H4 H     0.318189150     0.371817680     0.285422510 
H5 H     0.283115150     0.383757400     0.118308230 
H6 H     0.321922740     0.140878940     0.043876850 
H7 H     0.357042440     0.129072700     0.211052350 
H8 H     0.401017320     0.372280710     0.161339150 
H9 H     0.365881420     0.384078290    -0.005808620 
H10 H     0.404781170     0.140972340    -0.080125610 
H11 H     0.440027520     0.129669120     0.086889260 
H12 H     0.483711360     0.373171900     0.036493120 
H13 H     0.448466940     0.384285470    -0.130527770 
H14 H     0.487554170     0.141165320    -0.204342340 
H15 H     0.522970220     0.130866240    -0.037516550 
H16 H     0.566215440     0.374814830    -0.089183850 
H17 H     0.530846930     0.384643430    -0.256098580 
H18 H     0.570281770     0.141501880    -0.328800770 
H19 H     0.605872900     0.132847070    -0.162141710 
H20 H     0.648498310     0.377350230    -0.215699670 
H21 H     0.613033840     0.385134250    -0.382600110 
H22 H     0.653034570     0.141879780    -0.453239100 
H23 H     0.688778370     0.135787160    -0.286669830 
H24 H     0.730511230     0.380849480    -0.342773750 
H25 H     0.695045250     0.385542670    -0.509921100 
H26 H     0.736386550     0.141938000    -0.577217870 
H27 H     0.772268300     0.140815780    -0.409861020 
H28 H     0.812807800     0.383935340    -0.467374650 
H29 H     0.777900300     0.387054400    -0.636556230 
H30 H     0.824836710     0.139179480    -0.677740810 
H31 H     0.902769650     0.075881580    -0.698871880 
H32 H     0.974460020    -0.032034340    -0.762447750 
H33 H     1.068877200    -0.043720530    -0.743656450 
H34 H     1.076083640     0.331059900    -0.456493490 
H35 H     0.981199750     0.345166140    -0.473593650 

#END
data_-174.211_gel25_14_4203_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.5394
_cell_length_b 7.4446
_cell_length_c 53.8227
_cell_angle_alpha 90.0
_cell_angle_beta 88.402
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.147450950     0.565185980     0.867623390 
C2 C     1.170039850     0.486703590     0.841393960 
C3 C     1.381299800     0.565762800     0.826061040 
C4 C     1.405665970     0.488009400     0.799797320 
C5 C     1.616917800     0.566996320     0.784473910 
C6 C     1.641574970     0.488607050     0.758246260 
C7 C     1.852668780     0.567505730     0.742892250 
C8 C     1.877844820     0.488172740     0.716722940 
C9 C     2.088490340     0.567204920     0.701316630 
C10 C     2.114380140     0.486650510     0.675224530 
C11 C     2.324076050     0.566296290     0.659745310 
C12 C     2.350861300     0.484303200     0.633744280 
C13 C     2.558395840     0.565979350     0.618183480 
C14 C     2.582441810     0.481589110     0.592309480 
C15 C     2.746275210     0.589994670     0.552174700 
C16 C     2.975466100     0.720215000     0.515546220 
C17 C     3.190413250     0.809706500     0.508507160 
C18 C     3.234247330     0.861889980     0.484158410 
C19 C     3.061991810     0.824569080     0.466553470 
C20 C     2.848325160     0.736254970     0.473091470 
C21 C     2.803740030     0.683683990     0.497488560 
N1 N     2.776735530     0.559356430     0.576954610 
N2 N     2.945711270     0.672416900     0.540481300 
N3 N     3.107175370     0.879740870     0.440691860 
O1 O     2.563938330     0.547727210     0.541484820 
O2 O     2.956434560     0.839188910     0.425425730 
O3 O     3.293358640     0.963379890     0.435840970 
H1 H     0.995567000     0.506300500     0.878160310 
H2 H     1.311238810     0.540426480     0.878004320 
H3 H     1.119556110     0.710632920     0.867037240 
H4 H     1.001849310     0.509738810     0.831608320 
H5 H     1.191699410     0.340550730     0.842509660 
H6 H     1.549734110     0.542882380     0.835848350 
H7 H     1.359712720     0.712047390     0.824920350 
H8 H     1.237199850     0.510899420     0.790022800 
H9 H     1.427178400     0.341744210     0.800959480 
H10 H     1.785340750     0.544459040     0.794271290 
H11 H     1.595173500     0.713205560     0.783253100 
H12 H     1.473090880     0.510988150     0.748454670 
H13 H     1.663443760     0.342405980     0.759482180 
H14 H     2.021080450     0.545700360     0.752722240 
H15 H     1.830375830     0.713615050     0.741565870 
H16 H     1.709271420     0.509610480     0.706910130 
H17 H     1.900571960     0.342097160     0.718067850 
H18 H     2.256981830     0.546591920     0.711179620 
H19 H     2.065119810     0.713134500     0.699848270 
H20 H     1.945596860     0.506602780     0.665395650 
H21 H     2.138697730     0.340790270     0.676709570 
H22 H     2.492837410     0.547489240     0.669623690 
H23 H     2.298843510     0.711884290     0.658079670 
H24 H     2.181578080     0.502050810     0.623937510 
H25 H     2.377882390     0.338773690     0.635414060 
H26 H     2.728836780     0.549655150     0.627821910 
H27 H     2.529264500     0.710402620     0.615964690 
H28 H     2.414781940     0.499952410     0.582439370 
H29 H     2.615775690     0.337206780     0.593688680 
H30 H     2.930077360     0.596191950     0.585158210 
H31 H     3.087354820     0.701624670     0.551128870 
H32 H     3.323739870     0.838293050     0.522355950 
H33 H     3.398496380     0.930740480     0.478519250 
H34 H     2.718597330     0.709460040     0.458927410 
H35 H     2.639179380     0.615112820     0.502878620 

#END
data_-173.933_gel25_14_4664_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 42.9127
_cell_length_b 4.1621
_cell_length_c 14.1324
_cell_angle_alpha 90.0
_cell_angle_beta 59.3424
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.035459580     0.259641480     0.519063500 
C2 C     0.039656840     0.343965240     0.617351540 
C3 C     0.078968260     0.329156710     0.590669680 
C4 C     0.083471790     0.413442760     0.688415500 
C5 C     0.122772600     0.398759010     0.661724690 
C6 C     0.127244760     0.484285060     0.759449260 
C7 C     0.166526950     0.469574930     0.732919740 
C8 C     0.170962240     0.557007160     0.830575050 
C9 C     0.210215300     0.541697790     0.804291910 
C10 C     0.214607780     0.631627860     0.901841320 
C11 C     0.253816910     0.614613260     0.875872170 
C12 C     0.258166010     0.707521260     0.973282230 
C13 C     0.297305510     0.685813280     0.947591970 
C14 C     0.301043840     0.780888360     1.045939350 
C15 C     0.345843240     0.571939910     1.089362890 
C16 C     0.399758320     0.403143270     1.101970870 
C17 C     0.437871370     0.405755880     1.044330260 
C18 C     0.456853490     0.251975240     1.086014100 
C19 C     0.437679830     0.093368190     1.186432200 
C20 C     0.400014950     0.087727480     1.244813800 
C21 C     0.380884160     0.241712700     1.203291040 
N1 N     0.338054930     0.757016880     1.024043260 
N2 N     0.382767540     0.564047520     1.054040270 
N3 N     0.457644360    -0.070628130     1.231083700 
O1 O     0.322708960     0.431431690     1.170563460 
O2 O     0.440138690    -0.224848610     1.316201280 
O3 O     0.490734310    -0.043939690     1.180581100 
H1 H     0.007167320     0.272490790     0.540333900 
H2 H     0.051058230     0.424452270     0.450412800 
H3 H     0.045183070     0.016113580     0.489608460 
H4 H     0.023144010     0.180121200     0.685702510 
H5 H     0.028895520     0.585571450     0.646918540 
H6 H     0.095526020     0.492923480     0.522209630 
H7 H     0.089758810     0.087345470     0.561128540 
H8 H     0.066906720     0.249665510     0.756840650 
H9 H     0.072666500     0.655217650     0.717902570 
H10 H     0.139356670     0.562009060     0.593144690 
H11 H     0.133561610     0.156805060     0.632498590 
H12 H     0.110636830     0.321247490     0.828067960 
H13 H     0.116467730     0.726336790     0.788593130 
H14 H     0.183165270     0.631752920     0.664045230 
H15 H     0.177269780     0.227212250     0.704196900 
H16 H     0.154264340     0.395324720     0.899533970 
H17 H     0.160272600     0.799635910     0.859118130 
H18 H     0.226961100     0.702153610     0.734976320 
H19 H     0.220848080     0.298634870     0.776345590 
H20 H     0.197753740     0.472068300     0.971298680 
H21 H     0.204098230     0.875231230     0.929472130 
H22 H     0.270755800     0.772489620     0.805959950 
H23 H     0.264241380     0.370482240     0.849123060 
H24 H     0.241041200     0.551079980     1.043382010 
H25 H     0.247976440     0.952731060     0.999541620 
H26 H     0.314762090     0.840481520     0.877351720 
H27 H     0.307297860     0.439864690     0.923913730 
H28 H     0.284204470     0.624427380     1.115658800 
H29 H     0.291865710     1.027857680     1.071190720 
H30 H     0.357908950     0.869654710     0.957525060 
H31 H     0.399574330     0.689388760     0.985601420 
H32 H     0.452605920     0.529976850     0.966076080 
H33 H     0.486112390     0.252108110     1.042545100 
H34 H     0.386015190    -0.037780540     1.322562960 
H35 H     0.351699320     0.239795730     1.247438830 

#END
data_-173.592_gel25_14_57_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.1957
_cell_length_b 50.6553
_cell_length_c 8.4974
_cell_angle_alpha 90.0
_cell_angle_beta 145.5548
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.171114870     0.136608640    -0.233219520 
C2 C     0.424545180     0.123707960    -0.056364140 
C3 C     0.401029610     0.093909810    -0.103599910 
C4 C     0.653443410     0.080814530     0.072123540 
C5 C     0.629898120     0.051027990     0.024811040 
C6 C     0.882267940     0.037979520     0.199927500 
C7 C     0.859104250     0.008190420     0.152976430 
C8 C     1.111327650    -0.004791480     0.327081260 
C9 C     1.088726370    -0.034592320     0.280933540 
C10 C     1.340726090    -0.047489900     0.453680300 
C11 C     1.318800490    -0.077314170     0.408978700 
C12 C     1.570509330    -0.090116100     0.580078660 
C13 C     1.549036800    -0.119983510     0.538086630 
C14 C     1.802487000    -0.132350350     0.710189780 
C15 C     1.949208870    -0.177257750     0.902824070 
C16 C     2.031551020    -0.225725620     1.011110990 
C17 C     1.960963140    -0.250817710     0.891724000 
C18 C     2.079660700    -0.273365630     1.053336670 
C19 C     2.271283590    -0.270938930     1.337684370 
C20 C     2.344153510    -0.246342910     1.460102520 
C21 C     2.225604340    -0.223686280     1.298732330 
N1 N     1.788057280    -0.160904560     0.677210410 
N2 N     1.902071240    -0.204030070     0.833143920 
N3 N     2.397817230    -0.294780530     1.510352610 
O1 O     2.117824740    -0.169123670     1.140080460 
O2 O     2.557042230    -0.292145590     1.757586470 
O3 O     2.336828160    -0.315993000     1.397163230 
H1 H     0.193286680     0.157862080    -0.195701240 
H2 H     0.022664160     0.133661410    -0.455260660 
H3 H     0.099625890     0.128131130    -0.186940030 
H4 H     0.571263870     0.127457610     0.164489400 
H5 H     0.495091400     0.133001960    -0.101649010 
H6 H     0.254085370     0.090133750    -0.324651730 
H7 H     0.330573230     0.084585770    -0.058163410 
H8 H     0.800291880     0.084600270     0.293103150 
H9 H     0.723746860     0.090156090     0.026583800 
H10 H     0.482664820     0.047235510    -0.196267250 
H11 H     0.560222710     0.041668790     0.070998410 
H12 H     1.029579000     0.041790690     0.420992050 
H13 H     0.951754520     0.047339230     0.153518190 
H14 H     0.711156840     0.004369100    -0.068256240 
H15 H     0.790621360    -0.001191520     0.200439700 
H16 H     1.259437520    -0.000922710     0.548268830 
H17 H     1.179429700     0.004570050     0.279112320 
H18 H     0.939734390    -0.038480250     0.059524840 
H19 H     1.022037840    -0.043978320     0.330392520 
H20 H     1.489983990    -0.043514530     0.674983520 
H21 H     1.406781980    -0.038163270     0.403303990 
H22 H     1.168439790    -0.081335340     0.187449440 
H23 H     1.254835820    -0.086674340     0.461505160 
H24 H     1.721183190    -0.085940210     0.801351660 
H25 H     1.633549020    -0.080880530     0.526025210 
H26 H     1.398317700    -0.124444790     0.317340260 
H27 H     1.492205540    -0.129348110     0.598078140 
H28 H     1.952526720    -0.128369210     0.930673580 
H29 H     1.864193800    -0.123814400     0.653258090 
H30 H     1.650802430    -0.168350920     0.484042680 
H31 H     1.757328980    -0.208557570     0.629815750 
H32 H     1.811324330    -0.252528950     0.669818510 
H33 H     2.027153020    -0.292743580     0.964184820 
H34 H     2.493756240    -0.245202030     1.681610910 
H35 H     2.279695470    -0.204471090     1.390150320 

#END
data_-172.828_gel25_19_5003_final 
loop_
_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 8.7713
_cell_length_b 5.4597
_cell_length_c 45.4903
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.594852500     0.036934710     0.635058530 
C2 C     0.689139550     0.181906020     0.612751320 
C3 C     0.592909270     0.356510860     0.594074100 
C4 C     0.686165020     0.502631960     0.571706540 
C5 C     0.589967850     0.677246520     0.553044300 
C6 C     0.683480440     0.823899100     0.530763170 
C7 C     0.587454230     0.998525240     0.512071960 
C8 C     0.681309080     1.146025730     0.489925510 
C9 C     0.585446250     1.320345910     0.471162660 
C10 C     0.679726400     1.468974410     0.449192970 
C11 C     0.583917030     1.642330320     0.430296130 
C12 C     0.678679080     1.792333170     0.408535610 
C13 C     0.582408480     1.962853920     0.389380460 
C14 C     0.679470620     2.111651970     0.367879480 
C15 C     0.525570550     2.186186250     0.323672640 
C16 C     0.358939490     2.335091750     0.282537920 
C17 C     0.260686530     2.527020460     0.274336390 
C18 C     0.177949960     2.515625470     0.248521380 
C19 C     0.193102630     2.310550400     0.230599660 
C20 C     0.289543050     2.118755390     0.238267020 
C21 C     0.372720270     2.129535410     0.264133970 
N1 N     0.589960230     2.272813240     0.349016570 
N2 N     0.438045480     2.361362150     0.308922570 
N3 N     0.105525070     2.297100570     0.203196690 
O1 O     0.544405130     1.977736010     0.314876350 
O2 O     0.125776510     2.118938430     0.187283070 
O3 O     0.016989910     2.465079690     0.197796000 
H1 H     0.666323790    -0.085895730     0.648106880 
H2 H     0.535622050     0.159671380     0.650266940 
H3 H     0.508358940    -0.074661910     0.624049410 
H4 H     0.749905210     0.054763520     0.598231990 
H5 H     0.777240480     0.287116910     0.624282390 
H6 H     0.531953520     0.483758430     0.608588180 
H7 H     0.504742770     0.251353580     0.582508360 
H8 H     0.747101130     0.375313920     0.557204970 
H9 H     0.774303570     0.607650920     0.583292780 
H10 H     0.528767700     0.804242860     0.567545470 
H11 H     0.502057090     0.572239830     0.541395810 
H12 H     0.744794920     0.696930500     0.516277990 
H13 H     0.771314520     0.928961120     0.542429080 
H14 H     0.525707320     1.124963840     0.526557640 
H15 H     0.499997890     0.893429370     0.500309430 
H16 H     0.743324510     1.019626990     0.475481020 
H17 H     0.768559010     1.251412150     0.501711950 
H18 H     0.522813040     1.446018140     0.485603020 
H19 H     0.498747840     1.214871760     0.459244830 
H20 H     0.742836490     1.343363360     0.434830040 
H21 H     0.766022330     1.575155060     0.461137860 
H22 H     0.519955770     1.767069560     0.444633110 
H23 H     0.498458060     1.536079620     0.418163450 
H24 H     0.743391540     1.667596600     0.394340020 
H25 H     0.763478090     1.900043660     0.420695130 
H26 H     0.516666670     2.088185010     0.403315740 
H27 H     0.500109980     1.855668510     0.376679070 
H28 H     0.743335110     1.988091100     0.353598030 
H29 H     0.761889000     2.224835310     0.379743260 
H30 H     0.571810950     2.446344240     0.355597600 
H31 H     0.430120630     2.528584330     0.318197900 
H32 H     0.249543010     2.686237820     0.288443580 
H33 H     0.102092540     2.661704390     0.241983520 
H34 H     0.298500570     1.962315970     0.223814550 
H35 H     0.447990110     1.982604300     0.270411610 

#END
data_-172.395_gel25_2_4019_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.8827
_cell_length_b 24.7681
_cell_length_c 50.91
_cell_angle_alpha 168.447
_cell_angle_beta 98.9683
_cell_angle_gamma 91.1265
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.096312430     0.109420710     0.452881670 
C2 C    -0.015352820     0.062413250     0.401647060 
C3 C    -0.069697050    -0.230010530     0.239114580 
C4 C    -0.181778900    -0.279736020     0.186486290 
C5 C    -0.236219180    -0.572261320     0.023914030 
C6 C    -0.349412810    -0.623466650    -0.029407240 
C7 C    -0.403831450    -0.915659520    -0.191846640 
C8 C    -0.518747010    -0.969258910    -0.246289570 
C9 C    -0.572600920    -1.260178520    -0.408153080 
C10 C    -0.689779670    -1.316970250    -0.464092530 
C11 C    -0.742007510    -1.604937030    -0.624570090 
C12 C    -0.861895840    -1.665603270    -0.682328960 
C13 C    -0.909604790    -1.946400480    -0.839341710 
C14 C    -1.030612680    -2.004636000    -0.895738880 
C15 C    -0.923571540    -1.998539500    -0.934706600 
C16 C    -0.866194480    -2.145969270    -1.046760250 
C17 C    -0.943283450    -2.502538850    -1.232412600 
C18 C    -0.841112320    -2.387676620    -1.200279690 
C19 C    -0.659763830    -1.911642540    -0.980500300 
C20 C    -0.580811180    -1.553458040    -0.794562000 
C21 C    -0.682878870    -1.667290450    -0.826130550 
N1 N    -1.073131230    -2.263218990    -1.041454770 
N2 N    -0.978721550    -2.292720780    -1.094230900 
N3 N    -0.550242810    -1.786858490    -0.944972070 
O1 O    -0.761426470    -1.553626450    -0.723047270 
O2 O    -0.400859120    -1.375755480    -0.755419220 
O3 O    -0.614520540    -2.101430810    -1.107154790 
H1 H     0.132846320     0.318961820     0.568874730 
H2 H    -0.073235730    -0.296825000     0.262201360 
H3 H     0.315978950     0.340540990     0.566271430 
H4 H     0.155090040     0.473692910     0.595485860 
H5 H    -0.231247570    -0.158433150     0.293944470 
H6 H    -0.240125860    -0.641620890     0.045112080 
H7 H     0.146330380    -0.009072020     0.346835120 
H8 H    -0.011317820     0.131906920     0.380518720 
H9 H    -0.397730770    -0.500571970     0.078839840 
H10 H    -0.406178860    -0.983480010    -0.169884940 
H11 H    -0.020129230    -0.350802630     0.131807170 
H12 H    -0.179618650    -0.212324860     0.164360760 
H13 H    -0.565598560    -0.845227740    -0.137434500 
H14 H    -0.572806240    -1.326108730    -0.385232330 
H15 H    -0.187386950    -0.692806040    -0.083373240 
H16 H    -0.350149380    -0.558966160    -0.052960770 
H17 H    -0.735501950    -1.193040840    -0.355204960 
H18 H    -0.740039920    -1.669507570    -0.600953580 
H19 H    -0.355469440    -1.034796050    -0.298574140 
H20 H    -0.523019240    -0.907931500    -0.271395300 
H21 H    -0.907582550    -1.544299390    -0.574622140 
H22 H    -0.907222700    -2.012757560    -0.816615220 
H23 H    -0.523754250    -1.375390110    -0.513130870 
H24 H    -0.697733680    -1.258195250    -0.490404820 
H25 H    -1.081501900    -1.898815410    -0.795587130 
H26 H    -1.072682160    -2.353949940    -1.031527360 
H27 H    -0.689543760    -1.708169620    -0.724173740 
H28 H    -0.866883500    -1.599657110    -0.705095350 
H29 H    -1.253570670    -2.248604970    -1.014668870 
H30 H    -1.205303550    -2.630872310    -1.217014720 
H31 H    -1.116925000    -2.657624950    -1.265866110 
H32 H    -1.084760240    -2.872796760    -1.403193800 
H33 H    -0.898589740    -2.657968870    -1.341324120 
H34 H    -0.439608310    -1.187553440    -0.626285830 
H35 H    -0.623927910    -1.394344830    -0.684017440 

#END
data_-171.991_gel25_15_15812_final 
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 71.1271
_cell_length_b 5.523
_cell_length_c 18.0839
_cell_angle_alpha 90.0
_cell_angle_beta 142.1265
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.140735550     0.548189760     0.774445700 
C2 C     0.116067480     0.704363870     0.661349050 
C3 C     0.099148610     0.867638440     0.663677250 
C4 C     0.074442190     1.024835380     0.550997850 
C5 C     0.057538200     1.188121630     0.553352580 
C6 C     0.032917440     1.345862120     0.440804270 
C7 C     0.015979950     1.509182510     0.442980560 
C8 C    -0.008506060     1.667782830     0.330668740 
C9 C    -0.025521940     1.830828240     0.332535190 
C10 C    -0.049830590     1.990569280     0.220547200 
C11 C    -0.066988920     2.152685150     0.221960160 
C12 C    -0.091087140     2.313812580     0.110368210 
C13 C    -0.108511050     2.473109710     0.111185870 
C14 C    -0.132390740     2.633282280    -0.000927460 
C15 C    -0.175150610     2.695553480    -0.047531350 
C16 C    -0.214189750     2.828739370    -0.075357360 
C17 C    -0.221559300     3.016319970    -0.048682900 
C18 C    -0.246985510     3.000256680    -0.082393830 
C19 C    -0.265352090     2.794829610    -0.143506430 
C20 C    -0.258507900     2.607280990    -0.170826740 
C21 C    -0.233033480     2.622748360    -0.137190940 
N1 N    -0.149675130     2.784089390    -0.003203620 
N2 N    -0.188148290     2.859566220    -0.038067120 
N3 N    -0.292343190     2.776442110    -0.179416470 
O1 O    -0.185467740     2.494601730    -0.091663100 
O2 O    -0.308080550     2.593400150    -0.233077990 
O3 O    -0.297598920     2.945466720    -0.153606620 
H1 H     0.152466170     0.433770270     0.770482320 
H2 H     0.158030020     0.660739500     0.855280080 
H3 H     0.130812260     0.429547690     0.785767540 
H4 H     0.099443920     0.587568010     0.581586520 
H5 H     0.126481860     0.816834810     0.650507680 
H6 H     0.115770920     0.984516820     0.743530950 
H7 H     0.088699810     0.755216760     0.674453440 
H8 H     0.057833060     0.907883890     0.471189770 
H9 H     0.084912450     1.137115210     0.540293440 
H10 H     0.074151480     1.304725930     0.633293940 
H11 H     0.046998790     1.075886850     0.563749140 
H12 H     0.016318460     1.229296400     0.360848730 
H13 H     0.043476600     1.458140740     0.430502620 
H14 H     0.032586940     1.625176370     0.523157730 
H15 H     0.005312840     1.396924390     0.452789700 
H16 H    -0.025075790     1.551854240     0.250468120 
H17 H     0.002190820     1.780301210     0.321051250 
H18 H    -0.008945720     1.945970640     0.413038990 
H19 H    -0.036366500     1.718300970     0.341461060 
H20 H    -0.066336220     1.875532840     0.140014240 
H21 H    -0.038947870     2.103744190     0.211941360 
H22 H    -0.050494970     2.266768000     0.302854780 
H23 H    -0.078083550     2.039557620     0.229552620 
H24 H    -0.107449990     2.199802080     0.029482340 
H25 H    -0.079947310     2.428301110     0.103257470 
H26 H    -0.092395220     2.587618290     0.191880430 
H27 H    -0.120262250     2.359484610     0.115347160 
H28 H    -0.148822070     2.520343910    -0.081570670 
H29 H    -0.121494130     2.752928430    -0.007455160 
H30 H    -0.141810910     2.951206160     0.032646560 
H31 H    -0.177700440     3.021260160     0.000104120 
H32 H    -0.207109460     3.175846540    -0.000984570 
H33 H    -0.252883920     3.142970170    -0.062409630 
H34 H    -0.273287180     2.450426980    -0.218415240 
H35 H    -0.227393650     2.479146220    -0.157642640 

#END
data_-171.442_gel25_15_7214_final 
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 61.0688
_cell_length_b 4.4683
_cell_length_c 17.6054
_cell_angle_alpha 90.0
_cell_angle_beta 65.6164
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.366685720     0.505305140     0.649680190 
C2 C     0.346404620     0.685266370     0.641867700 
C3 C     0.325837310     0.488901490     0.642108140 
C4 C     0.305441200     0.666774100     0.634411200 
C5 C     0.284876910     0.470469360     0.634685480 
C6 C     0.264453910     0.648782850     0.627298460 
C7 C     0.243879200     0.452819820     0.627522350 
C8 C     0.223412940     0.631705400     0.620621050 
C9 C     0.202845270     0.436104020     0.620632400 
C10 C     0.182321000     0.615692450     0.614371360 
C11 C     0.161804530     0.420302530     0.613884030 
C12 C     0.141208140     0.600677880     0.608389290 
C13 C     0.120884640     0.404662210     0.606690510 
C14 C     0.100454180     0.589562330     0.601513830 
C15 C     0.078417600     0.373337230     0.525358570 
C16 C     0.051942310     0.100784330     0.470861270 
C17 C     0.032581870    -0.100948920     0.493574940 
C18 C     0.023872310    -0.192399830     0.436297670 
C19 C     0.034556150    -0.081727080     0.355289250 
C20 C     0.053704880     0.117854310     0.331472870 
C21 C     0.062485930     0.210126700     0.388737710 
N1 N     0.081023860     0.407399380     0.598416050 
N2 N     0.059603430     0.181199730     0.532451060 
N3 N     0.025426740    -0.178078270     0.294168860 
O1 O     0.091154650     0.500713860     0.461086160 
O2 O     0.033756340    -0.057591130     0.225517150 
O3 O     0.009974450    -0.373887730     0.315326590 
H1 H     0.381100680     0.650862770     0.649452590 
H2 H     0.360049100     0.376193640     0.707664700 
H3 H     0.374561830     0.347039250     0.598013480 
H4 H     0.353627560     0.817525560     0.584289640 
H5 H     0.339250300     0.847011650     0.693134890 
H6 H     0.318604660     0.356263620     0.699694140 
H7 H     0.332977550     0.327033070     0.590781090 
H8 H     0.312683960     0.799375330     0.576833270 
H9 H     0.298319630     0.828592480     0.685746180 
H10 H     0.277665670     0.337374700     0.692177590 
H11 H     0.291978300     0.309112850     0.583234580 
H12 H     0.271666190     0.782095120     0.569849190 
H13 H     0.257352840     0.809980420     0.678795260 
H14 H     0.236719190     0.318699440     0.684832680 
H15 H     0.250953670     0.292390410     0.575833910 
H16 H     0.230578710     0.766337840     0.563412680 
H17 H     0.216319900     0.791702730     0.672419970 
H18 H     0.195749980     0.300316110     0.677639710 
H19 H     0.209905680     0.277228510     0.568564260 
H20 H     0.189428610     0.752389280     0.557551620 
H21 H     0.175206010     0.773720370     0.666648450 
H22 H     0.154776500     0.282009570     0.670416250 
H23 H     0.168867420     0.263969250     0.561236900 
H24 H     0.148269610     0.740404350     0.552169780 
H25 H     0.134023120     0.755603830     0.661414780 
H26 H     0.113703690     0.262945160     0.662488090 
H27 H     0.127851650     0.254740000     0.552772380 
H28 H     0.107389780     0.727564180     0.545370290 
H29 H     0.092700310     0.739501150     0.655156140 
H30 H     0.070150340     0.298385280     0.650336590 
H31 H     0.050198270     0.087543100     0.588713190 
H32 H     0.024359560    -0.186169600     0.556874900 
H33 H     0.009026410    -0.347255330     0.452944890 
H34 H     0.061562050     0.199262430     0.268019730 
H35 H     0.077306710     0.364664560     0.371355190 

#END
data_-171.423_gel25_4_7876_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 7.327
_cell_length_b 38.39
_cell_length_c 6.8854
_cell_angle_alpha 90.0
_cell_angle_beta 145.057
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.209708710     0.167120060     1.776350060 
C2 C     1.259783610     0.174415040     1.603750690 
C3 C     1.173719680     0.211746980     1.470825510 
C4 C     1.223279830     0.219329190     1.298007370 
C5 C     1.137360460     0.256653250     1.165252390 
C6 C     1.188193730     0.264229880     0.993631830 
C7 C     1.102246930     0.301537900     0.860577510 
C8 C     1.155023560     0.309116370     0.690828090 
C9 C     1.068492810     0.346387890     0.556866660 
C10 C     1.123808670     0.353973870     0.389577940 
C11 C     1.035631730     0.391173220     0.253728670 
C12 C     1.093962860     0.398775340     0.089367990 
C13 C     1.001293540     0.435816580    -0.050593870 
C14 C     1.062719860     0.442886040    -0.212498000 
C15 C     0.815990330     0.483134110    -0.660658610 
C16 C     0.577820110     0.532241570    -1.060297600 
C17 C     0.503482210     0.567954010    -1.117185640 
C18 C     0.349451930     0.584184540    -1.404112830 
C19 C     0.268186060     0.564641200    -1.637816580 
C20 C     0.339355460     0.529318950    -1.586747800 
C21 C     0.493852770     0.512952300    -1.299295900 
N1 N     0.971263140     0.477882450    -0.352964360 
N2 N     0.733209790     0.517945100    -0.764587480 
N3 N     0.104386180     0.581682490    -1.943005700 
O1 O     0.759229970     0.459719850    -0.824338300 
O2 O     0.019756220     0.563439730    -2.153471590 
O3 O     0.061506930     0.613231790    -1.969932140 
H1 H     1.273283590     0.140328880     1.869130430 
H2 H     1.355461250     0.184488890     1.992884100 
H3 H     0.960667940     0.171141740     1.600571540 
H4 H     1.116858480     0.156176390     1.392887160 
H5 H     1.508989910     0.169351750     1.782499710 
H6 H     1.316506650     0.230025860     1.681665400 
H7 H     0.924249790     0.216834800     1.291717360 
H8 H     1.080505560     0.201042480     1.087271350 
H9 H     1.472756640     0.214225530     1.477275880 
H10 H     1.279621500     0.274945270     1.375822700 
H11 H     0.887679200     0.261741590     0.985325260 
H12 H     1.046177340     0.245919690     0.783256350 
H13 H     1.437965940     0.259153850     1.173768360 
H14 H     1.243428450     0.319856150     1.070692920 
H15 H     0.852139220     0.306581080     0.679397050 
H16 H     1.014421900     0.290751820     0.481198400 
H17 H     1.405327440     0.304127290     0.872384440 
H18 H     1.207892180     0.364768430     0.766085580 
H19 H     0.817736460     0.351322410     0.373874710 
H20 H     0.985461800     0.335508920     0.181264570 
H21 H     1.374921540     0.349164650     0.573151790 
H22 H     1.172282640     0.409679120     0.461312560 
H23 H     0.783963240     0.395903070     0.068131110 
H24 H     0.959031580     0.380121480    -0.116619140 
H25 H     1.346331350     0.394287070     0.275862210 
H26 H     1.133875610     0.454753460     0.152744440 
H27 H     0.747978950     0.440139090    -0.242598510 
H28 H     0.927293870     0.424502110    -0.418958310 
H29 H     1.315032580     0.439396630    -0.026963680 
H30 H     1.014011420     0.497886770    -0.224900780 
H31 H     0.791818910     0.535211840    -0.609082890 
H32 H     0.567683700     0.582995310    -0.933654650 
H33 H     0.290939980     0.611579610    -1.450794570 
H34 H     0.272711420     0.514952710    -1.773604310 
H35 H     0.550860890     0.485608020    -1.255673130 

#END
data_-171.274_gel25_14_314_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.1568
_cell_length_b 8.1383
_cell_length_c 51.0918
_cell_angle_alpha 90.0
_cell_angle_beta 81.0294
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.206227370     0.452681170     0.614016270 
C2 C    -0.032742990     0.431643270     0.599954410 
C3 C     0.039544150     0.376774820     0.571080740 
C4 C    -0.198148280     0.355191580     0.556838930 
C5 C    -0.125878730     0.300277860     0.527978040 
C6 C    -0.363877300     0.278157290     0.513794270 
C7 C    -0.291960070     0.223321440     0.484927080 
C8 C    -0.530346000     0.200349950     0.470828030 
C9 C    -0.458811460     0.145893740     0.441938350 
C10 C    -0.697670270     0.121795800     0.427947790 
C11 C    -0.626362690     0.068270470     0.399012340 
C12 C    -0.865754630     0.042815630     0.385146610 
C13 C    -0.793770350    -0.008362750     0.356118990 
C14 C    -1.035976470    -0.033737360     0.342680970 
C15 C    -1.128670200    -0.031221810     0.296967950 
C16 C    -1.144767680    -0.052047910     0.248238100 
C17 C    -1.022683710    -0.126778480     0.224668270 
C18 C    -1.120589090    -0.105710250     0.201209120 
C19 C    -1.343040380    -0.009001400     0.201176910 
C20 C    -1.466893610     0.065994460     0.224235760 
C21 C    -1.369327380     0.045130750     0.247800130 
N1 N    -0.972254750    -0.079992420     0.314842350 
N2 N    -1.033177000    -0.079635010     0.270999380 
N3 N    -1.447797570     0.014045140     0.176351810 
O1 O    -1.331669030     0.045343610     0.303268440 
O2 O    -1.606136380     0.125351780     0.175412490 
O3 O    -1.370730250    -0.079485890     0.157952570 
H1 H     0.149038140     0.491657070     0.634582540 
H2 H     0.315241460     0.337392250     0.614150060 
H3 H     0.341274420     0.544979550     0.604057210 
H4 H    -0.141584740     0.547693830     0.600625700 
H5 H    -0.167749250     0.341723140     0.610696560 
H6 H     0.148658410     0.260670370     0.570385140 
H7 H     0.174557570     0.466755480     0.560306560 
H8 H    -0.307184510     0.471302640     0.557544730 
H9 H    -0.333035990     0.265235280     0.567631190 
H10 H    -0.016350010     0.184347210     0.527264090 
H11 H     0.008480220     0.390404070     0.517161050 
H12 H    -0.473556140     0.394032180     0.514527720 
H13 H    -0.498079490     0.187948700     0.524614470 
H14 H    -0.181471080     0.107740700     0.484181250 
H15 H    -0.158606750     0.313825530     0.474072900 
H16 H    -0.641173230     0.315804750     0.471623310 
H17 H    -0.663364830     0.109603530     0.481668540 
H18 H    -0.346845460     0.030854380     0.441120630 
H19 H    -0.326999640     0.237067770     0.431056660 
H20 H    -0.810224080     0.236605410     0.428856760 
H21 H    -0.828908310     0.030120360     0.438782970 
H22 H    -0.512317850    -0.045987410     0.398052610 
H23 H    -0.496939920     0.160526310     0.388119940 
H24 H    -0.980656860     0.156713720     0.386267780 
H25 H    -0.994343200    -0.050391260     0.395937120 
H26 H    -0.677985470    -0.121937380     0.354703590 
H27 H    -0.670708090     0.086095830     0.345138130 
H28 H    -1.149967310     0.079675900     0.343618680 
H29 H    -1.162593360    -0.129429250     0.352821530 
H30 H    -0.805726060    -0.143151930     0.308896470 
H31 H    -0.862802310    -0.142653360     0.268016690 
H32 H    -0.849283330    -0.201970050     0.224871680 
H33 H    -1.028613950    -0.162363270     0.182979360 
H34 H    -1.639307050     0.140248100     0.223476940 
H35 H    -1.462844060     0.102314970     0.265850730 

#END
data_-171.182_gel25_14_4354_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.1661
_cell_length_b 8.1596
_cell_length_c 53.52
_cell_angle_alpha 90.0
_cell_angle_beta 109.6851
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.976802020     0.036154670     0.112527650 
C2 C     1.190034690     0.057887940     0.098713540 
C3 C     1.064740550     0.116500410     0.069972130 
C4 C     1.276368780     0.138805240     0.055978960 
C5 C     1.151117220     0.197461190     0.027250490 
C6 C     1.363172620     0.220293280     0.013317450 
C7 C     1.238260080     0.278870900    -0.015417320 
C8 C     1.450880910     0.302539300    -0.029262430 
C9 C     1.326300750     0.360739580    -0.058020730 
C10 C     1.539623260     0.385515720    -0.071753120 
C11 C     1.415163760     0.442792530    -0.100560220 
C12 C     1.629284020     0.468903900    -0.114162710 
C13 C     1.503922460     0.523854790    -0.143070530 
C14 C     1.721659620     0.549821100    -0.156243470 
C15 C     1.723714960     0.548501040    -0.202065140 
C16 C     1.645216780     0.572614690    -0.250818610 
C17 C     1.476813560     0.647534620    -0.274363890 
C18 C     1.526156010     0.625553150    -0.297965160 
C19 C     1.746047360     0.527726670    -0.298166300 
C20 C     1.915166650     0.452523300    -0.275134820 
C21 C     1.866373020     0.474300340    -0.251428290 
N1 N     1.606688360     0.599680040    -0.183972980 
N2 N     1.580929420     0.601171400    -0.227906820 
N3 N     1.799397330     0.503708600    -0.323142630 
O1 O     1.932773970     0.466575080    -0.196037480 
O2 O     1.977691850     0.405009610    -0.323285900 
O3 O     1.662295070     0.583848620    -0.342456710 
H1 H     1.071753910    -0.005512140     0.133004310 
H2 H     0.870509790     0.151552170     0.112976360 
H3 H     0.820928580    -0.054074670     0.102151130 
H4 H     1.297647940    -0.058368660     0.099067230 
H5 H     1.347283770     0.145648380     0.109865030 
H6 H     0.956810160     0.232814940     0.069594090 
H7 H     0.907422870     0.028683640     0.058788380 
H8 H     1.384240070     0.022483190     0.056367110 
H9 H     1.433594040     0.226595990     0.067180610 
H10 H     1.042733800     0.313606400     0.026853220 
H11 H     0.994370960     0.109501890     0.016023930 
H12 H     1.471744090     0.104200600     0.013734540 
H13 H     1.519769840     0.308334990     0.024547390 
H14 H     1.128848140     0.394675200    -0.015848410 
H15 H     1.082442090     0.190535220    -0.026681630 
H16 H     1.560726930     0.186853010    -0.028781210 
H17 H     1.606343900     0.391119720    -0.018011210 
H18 H     1.215263840     0.476019160    -0.058526650 
H19 H     1.171958940     0.271732880    -0.069313700 
H20 H     1.651424700     0.270451390    -0.071154710 
H21 H     1.693314730     0.475030590    -0.060505350 
H22 H     1.301762780     0.557319250    -0.101212370 
H23 H     1.263168740     0.352698480    -0.111865850 
H24 H     1.743853870     0.354712240    -0.113347230 
H25 H     1.780274140     0.559962460    -0.102956320 
H26 H     1.387910160     0.637764270    -0.144182040 
H27 H     1.358077980     0.431548780    -0.154467490 
H28 H     1.834983950     0.436139540    -0.155610480 
H29 H     1.869512250     0.643446800    -0.145680040 
H30 H     1.433681470     0.667295910    -0.189695320 
H31 H     1.409921850     0.668514880    -0.230660400 
H32 H     1.305768980     0.723600670    -0.274028280 
H33 H     1.398327230     0.682340540    -0.316177780 
H34 H     2.084111590     0.377390170    -0.276026690 
H35 H     1.995363200     0.416970840    -0.233396500 

#END
data_-171.145_gel25_14_1577_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 38.2899
_cell_length_b 4.1246
_cell_length_c 14.6122
_cell_angle_alpha 90.0
_cell_angle_beta 105.1482
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.965517650     0.249635480     0.547582510 
C2 C     0.962174930     0.179846220     0.647765940 
C3 C     0.922987680     0.181520340     0.654831610 
C4 C     0.919339070     0.111611420     0.754747750 
C5 C     0.880163080     0.113160880     0.761797990 
C6 C     0.876553070     0.042007500     0.861688860 
C7 C     0.837395900     0.043614040     0.868879100 
C8 C     0.833833830    -0.029460890     0.968705310 
C9 C     0.794702710    -0.027204450     0.976099000 
C10 C     0.791197960    -0.102801080     1.075830450 
C11 C     0.752101060    -0.098767170     1.083461130 
C12 C     0.748657010    -0.177374050     1.183073380 
C13 C     0.709601620    -0.168555000     1.190832890 
C14 C     0.706779790    -0.249052210     1.290875540 
C15 C     0.662100510    -0.076734850     1.374794260 
C16 C     0.608307110     0.060751020     1.435327050 
C17 C     0.570758790     0.013135500     1.418135190 
C18 C     0.551875660     0.140777770     1.478445120 
C19 C     0.570581150     0.318245340     1.556973110 
C20 C     0.607685240     0.368284710     1.575351150 
C21 C     0.626716090     0.240616740     1.515046110 
N1 N     0.669835520    -0.236956030     1.300475230 
N2 N     0.625234710    -0.076194980     1.370953210 
N3 N     0.550711740     0.454707740     1.621195860 
O1 O     0.685231500     0.049447580     1.438091220 
O2 O     0.567685120     0.618718050     1.688019640 
O3 O     0.518228120     0.396764470     1.604266950 
H1 H     0.993740390     0.246561920     0.544537690 
H2 H     0.950820680     0.069031870     0.497168390 
H3 H     0.954296610     0.487747750     0.522987690 
H4 H     0.977784040     0.359634370     0.697135750 
H5 H     0.974414600    -0.056079180     0.671560010 
H6 H     0.907333160     0.001782010     0.605392740 
H7 H     0.910717830     0.417649710     0.631083640 
H8 H     0.935000680     0.291356250     0.804146480 
H9 H     0.931623160    -0.124486880     0.778430290 
H10 H     0.864478940    -0.066082890     0.712256090 
H11 H     0.867894890     0.349485640     0.738351230 
H12 H     0.892262300     0.221049110     0.911251840 
H13 H     0.888809690    -0.194431770     0.885067840 
H14 H     0.821650480    -0.134610970     0.819078990 
H15 H     0.825172650     0.280442690     0.845873460 
H16 H     0.849641650     0.148292570     1.018545610 
H17 H     0.846005340    -0.266598670     0.991586460 
H18 H     0.778838770    -0.203792300     0.925932230 
H19 H     0.782586880     0.210480520     0.953740050 
H20 H     0.807175200     0.072932260     1.126058920 
H21 H     0.803193760    -0.341109280     1.097997370 
H22 H     0.736027970    -0.272899700     1.032834270 
H23 H     0.740189290     0.140235140     1.062066810 
H24 H     0.764923910    -0.004613350     1.233750230 
H25 H     0.760340680    -0.417595100     1.204210630 
H26 H     0.692994250    -0.339628960     1.140268740 
H27 H     0.698117330     0.072875190     1.172015370 
H28 H     0.722762120    -0.076398190     1.341424590 
H29 H     0.717467200    -0.491437100     1.311920890 
H30 H     0.649986120    -0.338314350     1.249423700 
H31 H     0.608424980    -0.188100670     1.315229920 
H32 H     0.556386020    -0.125521970     1.356726360 
H33 H     0.523046030     0.106055450     1.466010840 
H34 H     0.621332510     0.507329530     1.637021690 
H35 H     0.655470010     0.276993900     1.528220590 

#END
data_-170.980_gel25_14_1187_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 41.1608
_cell_length_b 4.147
_cell_length_c 14.3616
_cell_angle_alpha 90.0
_cell_angle_beta 66.085
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.465772670     1.756933270     0.466698080 
C2 C     0.461914720     1.838366680     0.367783520 
C3 C     0.423400220     1.824858670     0.378432130 
C4 C     0.419241660     1.906275840     0.279929960 
C5 C     0.380737630     1.892893220     0.290591170 
C6 C     0.376610690     1.975555100     0.192117900 
C7 C     0.338125140     1.962140460     0.202627620 
C8 C     0.334035660     2.046717170     0.104230300 
C9 C     0.295578570     2.032692640     0.114510910 
C10 C     0.291532740     2.119779050     0.016225880 
C11 C     0.253117850     2.104032370     0.026220760 
C12 C     0.249116570     2.194111360    -0.071920550 
C13 C     0.210766610     2.173644610    -0.062155440 
C14 C     0.207366190     2.265860120    -0.160984910 
C15 C     0.163823000     2.071992840    -0.224834440 
C16 C     0.111260250     1.913504490    -0.261125130 
C17 C     0.074193150     1.948513760    -0.226184780 
C18 C     0.055892200     1.808451320    -0.277885250 
C19 C     0.074702850     1.631094070    -0.365576160 
C20 C     0.111338020     1.593388840    -0.401499330 
C21 C     0.129784220     1.733531650    -0.349873590 
N1 N     0.171103470     2.243071400    -0.154102270 
N2 N     0.127615660     2.062494470    -0.204421320 
N3 N     0.055451570     1.481498540    -0.420741440 
O1 O     0.186790650     1.944134620    -0.298467780 
O2 O     0.072273630     1.307444760    -0.493320070 
O3 O     0.023601030     1.539275700    -0.390989700 
H1 H     0.493496940     1.768786230     0.456987310 
H2 H     0.450518040     1.924781440     0.527547410 
H3 H     0.456014700     1.513627670     0.492760080 
H4 H     0.478063790     1.671487560     0.307591690 
H5 H     0.472686560     2.079727550     0.342033210 
H6 H     0.407206950     1.991664420     0.438713860 
H7 H     0.412599670     1.583291540     0.404146020 
H8 H     0.435442030     1.739460650     0.219685610 
H9 H     0.430056500     2.147808090     0.254275420 
H10 H     0.364517990     2.059184670     0.350982590 
H11 H     0.369939050     1.651172450     0.315995550 
H12 H     0.392853900     1.809475310     0.131697070 
H13 H     0.387397470     2.217376830     0.166789470 
H14 H     0.321851050     2.127366410     0.263291730 
H15 H     0.327372340     1.719992380     0.227555680 
H16 H     0.350368570     1.881985020     0.043504920 
H17 H     0.344736300     2.289138810     0.079457230 
H18 H     0.279197170     2.196206160     0.175573410 
H19 H     0.284934310     1.789814910     0.138719850 
H20 H     0.308021000     1.957159030    -0.044936460 
H21 H     0.302056320     2.363211060    -0.007723200 
H22 H     0.236544460     2.264979240     0.087803970 
H23 H     0.242678730     1.860040770     0.049336370 
H24 H     0.265873310     2.034596260    -0.133619710 
H25 H     0.259325880     2.439204580    -0.094651160 
H26 H     0.193683660     2.331388950    -0.000443850 
H27 H     0.200754370     1.927722490    -0.041888570 
H28 H     0.223843010     2.106341200    -0.222423070 
H29 H     0.216585650     2.512764500    -0.183132410 
H30 H     0.151407900     2.345477280    -0.094176310 
H31 H     0.110884740     2.176783330    -0.141196220 
H32 H     0.059734510     2.087181180    -0.157730300 
H33 H     0.027436420     1.833428030    -0.251826590 
H34 H     0.125083410     1.454038170    -0.469875320 
H35 H     0.158169270     1.706806660    -0.376640030 

#END
data_-170.784_gel25_14_3780_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 49.5799
_cell_length_b 8.7406
_cell_length_c 47.945
_cell_angle_alpha 90.0
_cell_angle_beta 173.9073
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.578255730     0.381507010     0.462031500 
C2 C     0.651974800     0.290543280     0.511803460 
C3 C     0.797685390     0.385984830     0.640165270 
C4 C     0.872584160     0.296015740     0.691070430 
C5 C     1.018334190     0.391416700     0.819485690 
C6 C     1.093919860     0.301122680     0.871155480 
C7 C     1.239581870     0.396366570     0.999451590 
C8 C     1.316267840     0.305622880     1.052343700 
C9 C     1.461426720     0.400754320     1.180065360 
C10 C     1.539576060     0.309443470     1.234581330 
C11 C     1.683450430     0.404636390     1.360891010 
C12 C     1.763374430     0.312673580     1.417371760 
C13 C     1.903905510     0.408598560     1.540105970 
C14 C     1.982843680     0.314286070     1.595820680 
C15 C     1.980456050     0.471242880     1.550877880 
C16 C     2.059547880     0.639969620     1.590749140 
C17 C     2.242359290     0.736216150     1.766443500 
C18 C     2.185167030     0.821215950     1.684157640 
C19 C     1.942818960     0.810382360     1.423526240 
C20 C     1.759202300     0.715989930     1.246508890 
C21 C     1.815852280     0.630553690     1.328300090 
N1 N     2.113589240     0.403836730     1.708981180 
N2 N     2.133035690     0.558346870     1.689948450 
N3 N     1.880728140     0.900382020     1.334792960 
O1 O     1.752278050     0.455171150     1.313219520 
O2 O     1.665228460     0.889403920     1.103723890 
O3 O     2.048232340     0.981514930     1.497144050 
H1 H     0.474862500     0.310649840     0.370691230 
H2 H     0.746704750     0.426759850     0.645781070 
H3 H     0.456838170     0.478767560     0.331796900 
H4 H     0.480527240     0.243667840     0.325720450 
H5 H     0.768020360     0.191772510     0.637175380 
H6 H     0.969258500     0.433046470     0.826371440 
H7 H     0.681622060     0.484834510     0.514742650 
H8 H     0.700974520     0.248971460     0.504840540 
H9 H     0.988564230     0.197191480     0.816430830 
H10 H     1.189671100     0.438741120     1.005448230 
H11 H     0.902177320     0.490043070     0.693883910 
H12 H     0.922628180     0.253675360     0.685251750 
H13 H     1.210186740     0.202561460     0.996885320 
H14 H     1.410426540     0.444272290     1.184918260 
H15 H     1.122983860     0.494599350     0.873290220 
H16 H     1.145512910     0.257428120     0.867002250 
H17 H     1.433247590     0.207568880     1.178912320 
H18 H     1.631561890     0.449604630     1.364796430 
H19 H     1.343948590     0.498326220     1.052861360 
H20 H     1.369601010     0.260078310     1.050077660 
H21 H     1.657890700     0.212222050     1.362651960 
H22 H     1.852651360     0.454907550     1.544613180 
H23 H     1.564469670     0.501117340     1.231957440 
H24 H     1.594379130     0.261587140     1.233980540 
H25 H     1.883983680     0.216759680     1.547964820 
H26 H     2.073053320     0.460802090     1.723410490 
H27 H     1.782079620     0.502252250     1.407723790 
H28 H     1.814960270     0.264022480     1.413466800 
H29 H     2.108597040     0.220593230     1.731285960 
H30 H     2.302233130     0.419749890     1.904798090 
H31 H     2.320009410     0.563864860     1.886679530 
H32 H     2.430856240     0.743990750     1.969322720 
H33 H     2.323789440     0.895570610     1.817076630 
H34 H     1.572952190     0.710390750     1.045553720 
H35 H     1.675896620     0.556819790     1.193791710 

#END
data_-170.722_gel25_2_6455_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 18.0333
_cell_length_b 6.9852
_cell_length_c 11.7092
_cell_angle_alpha 50.1105
_cell_angle_beta 85.4651
_cell_angle_gamma 90.2603
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.789964640     0.161987170     0.565634800 
C2 C     0.797266480     0.361310230     0.582120240 
C3 C     0.871904860     0.367382170     0.633930400 
C4 C     0.879813240     0.566331480     0.650625510 
C5 C     0.954440080     0.572457740     0.702361270 
C6 C     0.962369070     0.772142770     0.718458890 
C7 C     1.036949500     0.778454080     0.770255860 
C8 C     1.044933720     0.979233930     0.785434270 
C9 C     1.119406630     0.985462670     0.837567550 
C10 C     1.127474500     1.187663210     0.851542320 
C11 C     1.201738110     1.193163720     0.904504890 
C12 C     1.209920860     1.397049940     0.917049690 
C13 C     1.283740120     1.399789980     0.972090230 
C14 C     1.290854160     1.605582010     0.983235440 
C15 C     1.365433100     1.465352330     1.188123680 
C16 C     1.460698160     1.363659300     1.361711050 
C17 C     1.536472090     1.405383400     1.365911170 
C18 C     1.564884970     1.294655990     1.500399920 
C19 C     1.517301400     1.140278420     1.632603480 
C20 C     1.442229100     1.096445730     1.631102510 
C21 C     1.413527520     1.207186540     1.496456630 
N1 N     1.360303390     1.609374980     1.037889460 
N2 N     1.436675950     1.482502970     1.221396280 
N3 N     1.547087410     1.021944390     1.775708930 
O1 O     1.312739750     1.337418190     1.282528840 
O2 O     1.505380230     0.871825260     1.890826370 
O3 O     1.612077900     1.080111810     1.771860400 
H1 H     0.736261580     0.161962660     0.528381190 
H2 H     0.833864140     0.193747010     0.483931340 
H3 H     0.794648570    -0.025110680     0.672142210 
H4 H     0.751726070     0.328516710     0.661906740 
H5 H     0.790501670     0.545904480     0.474970180 
H6 H     0.917531500     0.400032420     0.554191810 
H7 H     0.878710160     0.182730420     0.741225500 
H8 H     0.834174280     0.533615240     0.730341150 
H9 H     0.872981180     0.750863240     0.543298580 
H10 H     1.000090810     0.604637650     0.622829560 
H11 H     0.961214490     0.388155300     0.809867200 
H12 H     0.916684550     0.740123560     0.797881170 
H13 H     0.955628360     0.956409200     0.610888650 
H14 H     1.082652310     0.809593370     0.691131010 
H15 H     1.043580860     0.594532520     0.878112790 
H16 H     0.999145030     0.948455880     0.864295280 
H17 H     1.038430080     1.163147560     0.677453860 
H18 H     1.165229460     1.015002990     0.759141680 
H19 H     1.125739880     0.802030710     0.945939050 
H20 H     1.081496100     1.158760170     0.929485060 
H21 H     1.121426260     1.371169640     0.742966200 
H22 H     1.247797180     1.220443040     0.827204040 
H23 H     1.207539770     1.010441650     1.013607550 
H24 H     1.163591340     1.370718290     0.993539420 
H25 H     1.204658850     1.580103210     0.807589250 
H26 H     1.330590350     1.425218080     0.896797280 
H27 H     1.288428880     1.219628730     1.082817310 
H28 H     1.245083340     1.579088440     1.059973690 
H29 H     1.287667110     1.789733220     0.874020300 
H30 H     1.405093980     1.712770470     0.963095090 
H31 H     1.476245750     1.594188700     1.134378780 
H32 H     1.573183990     1.526003650     1.262290390 
H33 H     1.622955420     1.325111140     1.505135870 
H34 H     1.406897780     0.975495910     1.735945030 
H35 H     1.355500530     1.175299030     1.493229390 

#END
data_-170.650_gel25_14_4721_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 23.2506
_cell_length_b 5.4668
_cell_length_c 17.8393
_cell_angle_alpha 90.0
_cell_angle_beta 72.1596
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.786830430     0.456135260     0.506790730 
C2 C     0.741877610     0.299450310     0.568759000 
C3 C     0.704014670     0.131513380     0.533802250 
C4 C     0.658940210    -0.026230920     0.595293280 
C5 C     0.621108180    -0.194178350     0.560340050 
C6 C     0.576214340    -0.352463230     0.621874340 
C7 C     0.538323300    -0.520442520     0.587028780 
C8 C     0.493710880    -0.679584060     0.648601700 
C9 C     0.455671670    -0.847284440     0.613901970 
C10 C     0.411428590    -1.007563180     0.675513590 
C11 C     0.373109920    -1.174327660     0.640970750 
C12 C     0.329304030    -1.335989510     0.702616910 
C13 C     0.290440810    -1.499924040     0.668119240 
C14 C     0.247168980    -1.660559560     0.730698880 
C15 C     0.154074950    -1.733555690     0.696360570 
C16 C     0.068120380    -1.876256490     0.650011840 
C17 C     0.048928400    -2.068721300     0.611027250 
C18 C    -0.006332260    -2.059219150     0.597154770 
C19 C    -0.043046410    -1.855523880     0.622401110 
C20 C    -0.024999980    -1.663231730     0.661050310 
C21 C     0.030378320    -1.672115210     0.675082380 
N1 N     0.208882720    -1.815748920     0.699451440 
N2 N     0.124476060    -1.900587580     0.661569000 
N3 N    -0.101702010    -1.844084440     0.607794950 
O1 O     0.133273660    -1.535400210     0.722144280 
O2 O    -0.131779100    -1.657464780     0.627290930 
O3 O    -0.117255840    -2.022107970     0.576869220 
H1 H     0.813289770     0.573909710     0.533306920 
H2 H     0.818470130     0.341609210     0.462683720 
H3 H     0.763486500     0.573761140     0.475798900 
H4 H     0.711638540     0.418330160     0.613128890 
H5 H     0.766270150     0.188119820     0.600227290 
H6 H     0.734242930     0.012545670     0.489341580 
H7 H     0.679550950     0.242791260     0.502329730 
H8 H     0.628737280     0.092810760     0.639735270 
H9 H     0.683445360    -0.137365210     0.626737700 
H10 H     0.651308140    -0.312874830     0.515775360 
H11 H     0.596475740    -0.083086960     0.529058930 
H12 H     0.546047660    -0.233802620     0.666481120 
H13 H     0.600882610    -0.463599970     0.653102280 
H14 H     0.568487510    -0.638534450     0.542220150 
H15 H     0.513457320    -0.409321880     0.556067170 
H16 H     0.463632160    -0.561550600     0.693506710 
H17 H     0.518626710    -0.790971490     0.679436580 
H18 H     0.485737060    -0.964536780     0.568712030 
H19 H     0.430486870    -0.735880870     0.583448640 
H20 H     0.381523840    -0.890404450     0.720871270 
H21 H     0.436671080    -1.119629450     0.705733380 
H22 H     0.402955270    -1.290542000     0.595234870 
H23 H     0.347483430    -1.062298020     0.611319030 
H24 H     0.299751230    -1.219826270     0.748602630 
H25 H     0.354990400    -1.449408840     0.731894420 
H26 H     0.319458580    -1.616623670     0.621835010 
H27 H     0.263649790    -1.387343290     0.640508550 
H28 H     0.217442700    -1.545502430     0.776317960 
H29 H     0.272265510    -1.779257890     0.758950220 
H30 H     0.224620660    -1.980715020     0.677514770 
H31 H     0.145880920    -2.059500300     0.642199960 
H32 H     0.077845830    -2.226853350     0.591531140 
H33 H    -0.021575620    -2.205727950     0.567262620 
H34 H    -0.054681070    -1.507901960     0.679842280 
H35 H     0.045070070    -1.524773610     0.704953130 

#END
data_-170.585_gel25_15_6194_final 
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 47.2168
_cell_length_b 5.5469
_cell_length_c 18.7817
_cell_angle_alpha 90.0
_cell_angle_beta 119.1083
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.137450410     0.833814940     0.719414510 
C2 C     0.109012920     0.985310390     0.657604030 
C3 C     0.095891090     1.160625190     0.697510740 
C4 C     0.067457070     1.313247140     0.636208810 
C5 C     0.054349180     1.488567650     0.676107580 
C6 C     0.025994130     1.641691540     0.614728960 
C7 C     0.012845500     1.817036080     0.654520890 
C8 C    -0.015382940     1.970960220     0.593053110 
C9 C    -0.028618700     2.146029400     0.632713530 
C10 C    -0.056679490     2.301018250     0.571141310 
C11 C    -0.070065220     2.475181260     0.610684280 
C12 C    -0.097926140     2.631468410     0.548999880 
C13 C    -0.111572640     2.802911910     0.588603320 
C14 C    -0.139302000     2.957985530     0.525871610 
C15 C    -0.181371390     3.063147470     0.561580530 
C16 C    -0.217775420     3.231074150     0.611941770 
C17 C    -0.222404910     3.431101880     0.651220670 
C18 C    -0.248914370     3.443941400     0.663618350 
C19 C    -0.271142860     3.255286090     0.636578620 
C20 C    -0.267055530     3.055892130     0.597605610 
C21 C    -0.240505960     3.042385160     0.585048360 
N1 N    -0.153090260     3.120283980     0.562064510 
N2 N    -0.190395720     3.232609680     0.601949880 
N3 N    -0.299303760     3.267573990     0.649616940 
O1 O    -0.197099710     2.883414630     0.528490170 
O2 O    -0.317767340     3.094539390     0.628107640 
O3 O    -0.302739470     3.450470220     0.681338900 
H1 H     0.146361090     0.710596330     0.689318080 
H2 H     0.157703880     0.948561030     0.760541120 
H3 H     0.130356130     0.725516210     0.756882300 
H4 H     0.089374010     0.866054140     0.616069900 
H5 H     0.116530250     1.087204460     0.619573700 
H6 H     0.115536290     1.279982200     0.739141450 
H7 H     0.088341250     1.058793020     0.735554280 
H8 H     0.047825890     1.193816570     0.594595540 
H9 H     0.075029520     1.414936400     0.598191460 
H10 H     0.073993920     1.607676120     0.717855830 
H11 H     0.046697410     1.386914570     0.713967980 
H12 H     0.006359660     1.522607970     0.572931190 
H13 H     0.033669170     1.743392000     0.576919640 
H14 H     0.032503400     1.935588660     0.696540390 
H15 H     0.005045620     1.715340260     0.692073620 
H16 H    -0.035013040     1.852440190     0.550919360 
H17 H    -0.007543990     2.072929930     0.555624770 
H18 H    -0.008960090     2.263822520     0.675161310 
H19 H    -0.036629880     2.044025860     0.669772920 
H20 H    -0.076284180     2.183272150     0.528493210 
H21 H    -0.048612030     2.403699460     0.534313450 
H22 H    -0.050441980     2.592059050     0.653753510 
H23 H    -0.078381420     2.372507170     0.646959850 
H24 H    -0.117444420     2.514566570     0.505626390 
H25 H    -0.089534650     2.735555410     0.513095360 
H26 H    -0.092265450     2.920455390     0.632357090 
H27 H    -0.120683170     2.699562540     0.622875010 
H28 H    -0.158854550     2.842247540     0.482895620 
H29 H    -0.131053140     3.067493020     0.491065220 
H30 H    -0.140740370     3.270508640     0.590065410 
H31 H    -0.175549400     3.374948520     0.627236810 
H32 H    -0.204949810     3.577391570     0.672120180 
H33 H    -0.252737180     3.596467250     0.693719090 
H34 H    -0.284808330     2.912710560     0.577401960 
H35 H    -0.236964140     2.889251440     0.554951570 

#END
data_-170.496_gel25_2_4548_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.0226
_cell_length_b 4.3373
_cell_length_c 46.3584
_cell_angle_alpha 61.4776
_cell_angle_beta 81.4169
_cell_angle_gamma 42.8518
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.155794500     1.037247990     0.967265330 
C2 C     0.357454150     0.760485070     0.958729550 
C3 C     0.331176820     0.892442170     0.921528080 
C4 C     0.531965490     0.618033220     0.912708610 
C5 C     0.505666220     0.750136620     0.875514570 
C6 C     0.706423710     0.477018560     0.866695380 
C7 C     0.680433120     0.608471170     0.829516210 
C8 C     0.881077510     0.337487720     0.820687300 
C9 C     0.855543040     0.467382020     0.783545350 
C10 C     1.056012750     0.199258930     0.774698720 
C11 C     1.031029530     0.326210680     0.737634150 
C12 C     1.231270190     0.061555670     0.728759290 
C13 C     1.206670080     0.182654160     0.691871950 
C14 C     1.408415890    -0.084050210     0.683514480 
C15 C     1.529357410    -0.401151160     0.643922810 
C16 C     1.594013400    -0.554241350     0.595323880 
C17 C     1.506639330    -0.294849300     0.559636950 
C18 C     1.605917560    -0.581636070     0.543855590 
C19 C     1.794754630    -1.134126020     0.563828940 
C20 C     1.883978670    -1.398780000     0.599134720 
C21 C     1.784911210    -1.112548380     0.615051610 
N1 N     1.389855590     0.018148600     0.648658210 
N2 N     1.483608770    -0.234935020     0.609152590 
N3 N     1.900819480    -1.441051430     0.547265590 
O1 O     1.679016760    -0.870329070     0.667724560 
O2 O     2.063502960    -1.930020490     0.565734150 
O3 O     1.820439060    -1.190307160     0.515862640 
H1 H     0.178897800     0.936771810     0.993934990 
H2 H     0.033877150     1.478250940     0.949673400 
H3 H     0.097182420     0.913502810     0.964556710 
H4 H     0.478159820     0.320474440     0.977193330 
H5 H     0.415513710     0.880627340     0.962491870 
H6 H     0.210282410     1.332836090     0.903025180 
H7 H     0.273183860     0.772032030     0.917741810 
H8 H     0.652784750     0.177750180     0.931219730 
H9 H     0.589839100     0.738590760     0.916511400 
H10 H     0.384536550     1.190489220     0.857001780 
H11 H     0.448298080     0.628405260     0.871725750 
H12 H     0.827619750     0.036706970     0.885225160 
H13 H     0.763638450     0.599169760     0.870472120 
H14 H     0.558723950     1.048907850     0.810984340 
H15 H     0.624027780     0.484394400     0.825770270 
H16 H     1.002927110    -0.102836450     0.839262760 
H17 H     0.937167820     0.462567310     0.824379260 
H18 H     0.732981080     0.907858950     0.764962300 
H19 H     0.800594250     0.339569690     0.779905050 
H20 H     1.178806490    -0.240974230     0.793361370 
H21 H     1.110431390     0.328941480     0.778213460 
H22 H     0.907340720     0.766547370     0.718941710 
H23 H     0.978299760     0.192603930     0.734193960 
H24 H     1.355242540    -0.378258850     0.747592380 
H25 H     1.283213990     0.198359480     0.731956220 
H26 H     1.082601130     0.621605780     0.672763690 
H27 H     1.159728270     0.035236770     0.688822850 
H28 H     1.531826790    -0.522121810     0.702079790 
H29 H     1.459098230     0.059505210     0.685708990 
H30 H     1.267910700     0.401058980     0.628343460 
H31 H     1.355530910     0.164301200     0.591538280 
H32 H     1.359321600     0.136079440     0.544258540 
H33 H     1.540427380    -0.387283020     0.516485100 
H34 H     2.030841740    -1.828292400     0.613842320 
H35 H     1.851836260    -1.311121040     0.642376330 

#END
data_-170.455_gel25_19_289_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 5.0956
_cell_length_b 51.0206
_cell_length_c 8.2441
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.851072980     0.635106980     0.979593030 
C2 C     0.593760790     0.649744900     0.949074250 
C3 C     0.635055470     0.678122200     0.894474170 
C4 C     0.378854300     0.692934210     0.863443400 
C5 C     0.420151380     0.721298810     0.808799430 
C6 C     0.163761950     0.736053220     0.777234540 
C7 C     0.204688350     0.764425240     0.722654390 
C8 C    -0.051909900     0.779095270     0.690246270 
C9 C    -0.011432050     0.807491380     0.636024640 
C10 C    -0.268271040     0.822053250     0.602501230 
C11 C    -0.228162600     0.850496970     0.549184400 
C12 C    -0.485262160     0.864934260     0.514318200 
C13 C    -0.444794210     0.893471280     0.463328370 
C14 C    -0.704201610     0.907492170     0.428488380 
C15 C    -0.853022490     0.953275730     0.426060220 
C16 C    -0.926898020     1.001752250     0.401880660 
C17 C    -0.837327780     1.024307850     0.320754810 
C18 C    -0.966207340     1.047985220     0.337459880 
C19 C    -1.187297160     1.049261430     0.436191740 
C20 C    -1.279315090     1.027219300     0.517485010 
C21 C    -1.150632430     1.003439830     0.501011680 
N1 N    -0.671008160     0.934880490     0.382188760 
N2 N    -0.785356470     0.978686880     0.378374410 
N3 N    -1.324814600     1.074325560     0.454628070 
O1 O    -1.054407000     0.947840780     0.498099750 
O2 O    -1.495029850     1.075836090     0.559223860 
O3 O    -1.261372850     1.092338560     0.364229810 
H1 H     0.815911490     0.614910890     1.018181180 
H2 H     0.971530030     0.634468150     0.869766630 
H3 H     0.966710460     0.644747930     1.074210460 
H4 H     0.474430010     0.649584790     1.059741910 
H5 H     0.478946100     0.639329830     0.856884550 
H6 H     0.754635460     0.678305560     0.783760300 
H7 H     0.749831480     0.688569150     0.986720410 
H8 H     0.259365450     0.692740500     0.974167570 
H9 H     0.264225990     0.682468980     0.771227440 
H10 H     0.540111420     0.721499450     0.698269350 
H11 H     0.534199310     0.731790440     0.901161880 
H12 H     0.043679930     0.735833560     0.887706490 
H13 H     0.049883700     0.725557800     0.684796670 
H14 H     0.325546980     0.764655270     0.612499210 
H15 H     0.317640100     0.774957370     0.815350440 
H16 H    -0.173036420     0.778816920     0.800270770 
H17 H    -0.164519730     0.768575340     0.597321570 
H18 H     0.110779560     0.807789310     0.526446840 
H19 H     0.099868790     0.818056450     0.729324510 
H20 H    -0.390940490     0.821666040     0.711841760 
H21 H    -0.379006940     0.811531870     0.508722230 
H22 H    -0.104100160     0.850931070     0.440434140 
H23 H    -0.119383850     0.861081460     0.643466330 
H24 H    -0.609954340     0.864341750     0.622700990 
H25 H    -0.593243360     0.854446970     0.419117190 
H26 H    -0.319611660     0.894353930     0.355264150 
H27 H    -0.342746220     0.904165910     0.559550970 
H28 H    -0.828162780     0.907078420     0.536405730 
H29 H    -0.810794960     0.897640660     0.330838370 
H30 H    -0.506721780     0.940111340     0.322693760 
H31 H    -0.613624280     0.980958200     0.319295050 
H32 H    -0.664747350     1.023137440     0.244025840 
H33 H    -0.899360720     1.065444760     0.275881740 
H34 H    -1.451662760     1.028931800     0.593142570 
H35 H    -1.219251110     0.986165710     0.563094600 

#END
data_-170.060_gel25_19_9073_final 
loop_
_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 51.0124
_cell_length_b 8.2613
_cell_length_c 5.0919
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.864574690     0.487659010     0.160579110 
C2 C     0.849931330     0.455979560     0.417666040 
C3 C     0.821663090     0.399502670     0.375563920 
C4 C     0.806846830     0.367300710     0.631533960 
C5 C     0.778591400     0.310780930     0.589429670 
C6 C     0.763833700     0.278049960     0.845588480 
C7 C     0.735570640     0.221593080     0.803855080 
C8 C     0.720898840     0.188026560     1.060223370 
C9 C     0.692610920     0.131925390     1.018938900 
C10 C     0.678049320     0.097253500     1.275548660 
C11 C     0.649711990     0.042051530     1.234634360 
C12 C     0.635277430     0.006048450     1.491505410 
C13 C     0.606842540    -0.046837910     1.450233350 
C14 C     0.592823830    -0.082786790     1.709423860 
C15 C     0.546885020    -0.085031980     1.853715080 
C16 C     0.498358910    -0.110368490     1.923725550 
C17 C     0.475798640    -0.189513470     1.829953100 
C18 C     0.451949790    -0.171568610     1.955322180 
C19 C     0.450504220    -0.073576460     2.177087850 
C20 C     0.472547500     0.005764230     2.273230160 
C21 C     0.496498560    -0.011956980     2.148075860 
N1 N     0.565527270    -0.130916260     1.675467440 
N2 N     0.521603420    -0.135022380     1.785539680 
N3 N     0.425258190    -0.053832390     2.310895530 
O1 O     0.552018550    -0.009517030     2.052529320 
O2 O     0.423514790     0.052379200     2.477994390 
O3 O     0.407336840    -0.144831180     2.247685010 
H1 H     0.884692280     0.527579380     0.196318810 
H2 H     0.865447110     0.378199200     0.039853140 
H3 H     0.854783730     0.581468100     0.044801770 
H4 H     0.849856620     0.566336600     0.537285600 
H5 H     0.860492140     0.364648760     0.532642940 
H6 H     0.821714700     0.289098040     0.255694340 
H7 H     0.811070280     0.490887590     0.260625050 
H8 H     0.806805590     0.477716410     0.751312610 
H9 H     0.817457920     0.275947410     0.746325520 
H10 H     0.778625470     0.200558740     0.469179680 
H11 H     0.767953500     0.402278100     0.475218520 
H12 H     0.763818730     0.388215420     0.965960890 
H13 H     0.774475570     0.186477920     0.959629790 
H14 H     0.735574820     0.111743520     0.682705860 
H15 H     0.724891350     0.313419460     0.690740530 
H16 H     0.720943160     0.297748960     1.181641590 
H17 H     0.731566430     0.095971380     1.172995060 
H18 H     0.692546430     0.022648080     0.896435170 
H19 H     0.681897170     0.224350780     0.907476720 
H20 H     0.678203420     0.206300080     1.398512260 
H21 H     0.688720400     0.004347300     1.386443580 
H22 H     0.649510220    -0.066408380     1.110276750 
H23 H     0.638976390     0.135453720     1.125697360 
H24 H     0.635638160     0.114152540     1.616496330 
H25 H     0.645917730    -0.088277200     1.599640290 
H26 H     0.606191170    -0.154644450     1.324745350 
H27 H     0.595991580     0.048488150     1.348032730 
H28 H     0.593006810     0.024840630     1.833678140 
H29 H     0.602833170    -0.179600530     1.816150260 
H30 H     0.560543180    -0.193285050     1.513228470 
H31 H     0.519586320    -0.196951530     1.616136890 
H32 H     0.477101850    -0.265677790     1.656875000 
H33 H     0.434484910    -0.231622980     1.885233460 
H34 H     0.470700650     0.080897510     2.445982280 
H35 H     0.513776140     0.048608950     2.219912430 

#END
data_-169.997_gel25_14_6672_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.3027
_cell_length_b 47.1498
_cell_length_c 12.4141
_cell_angle_alpha 90.0
_cell_angle_beta 57.8856
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.327005300     0.817760760     0.704453060 
C2 C     0.275184150     0.829394080     0.828025400 
C3 C     0.351325070     0.861244780     0.822379960 
C4 C     0.299887010     0.873103410     0.945580670 
C5 C     0.375865090     0.904945830     0.939947730 
C6 C     0.322964100     0.916790890     1.063390360 
C7 C     0.398998270     0.948628390     1.057906010 
C8 C     0.343854970     0.960459810     1.181690060 
C9 C     0.420604620     0.992282420     1.176304250 
C10 C     0.362527170     1.004099630     1.300523560 
C11 C     0.441239660     1.035886000     1.295043200 
C12 C     0.379672750     1.047691930     1.419772830 
C13 C     0.463663570     1.079381170     1.413460540 
C14 C     0.398918300     1.090752900     1.539261770 
C15 C     0.559695470     1.132203750     1.619761260 
C16 C     0.738530190     1.178962470     1.667899640 
C17 C     0.850753250     1.206678010     1.621117930 
C18 C     0.943225640     1.225848450     1.683783080 
C19 C     0.923829040     1.217351480     1.794539800 
C20 C     0.813597560     1.190070920     1.842504980 
C21 C     0.720581680     1.170788520     1.779945500 
N1 N     0.482994790     1.120848830     1.535003360 
N2 N     0.650377050     1.160991580     1.598837460 
N3 N     1.021968940     1.237569470     1.861431210 
O1 O     0.546296720     1.118504680     1.705284230 
O2 O     0.979832050     1.230108180     1.962943600 
O3 O     1.140710720     1.260791270     1.811827980 
H1 H     0.270489740     0.795011530     0.711154390 
H2 H     0.143253080     0.828338230     0.681326050 
H3 H     0.608273290     0.821107400     0.624489740 
H4 H     0.456126120     0.818018050     0.850475530 
H5 H    -0.005699990     0.825136430     0.906995820 
H6 H     0.170509460     0.872650900     0.799828370 
H7 H     0.632501600     0.865527010     0.743408100 
H8 H     0.480688790     0.861688370     0.968089100 
H9 H     0.018705770     0.868804170     1.024478830 
H10 H     0.195635260     0.916359860     0.917170760 
H11 H     0.657315420     0.909247400     0.861267690 
H12 H     0.502926250     0.905361590     1.086240630 
H13 H     0.041394400     0.912495000     1.142015550 
H14 H     0.219966410     0.960055310     1.034614110 
H15 H     0.681013030     0.952920950     0.979622580 
H16 H     0.522253410     0.948993470     1.205144360 
H17 H     0.061567640     0.956203600     1.259882990 
H18 H     0.243544730     1.003749880     1.152231260 
H19 H     0.703500580     0.996526730     1.098591810 
H20 H     0.538436580     0.992559690     1.324878630 
H21 H     0.079122410     0.999945780     1.378113180 
H22 H     0.267213290     1.047446410     1.269887170 
H23 H     0.725413210     1.040022710     1.218188860 
H24 H     0.551820370     1.036001790     1.445331700 
H25 H     0.094515400     1.043736190     1.496519590 
H26 H     0.294050230     1.091326190     1.387563970 
H27 H     0.750253090     1.083341320     1.339084370 
H28 H     0.571451270     1.079281810     1.564606980 
H29 H     0.113185590     1.087619720     1.616021470 
H30 H     0.496962750     1.132836080     1.465490180 
H31 H     0.653167150     1.170250060     1.525124240 
H32 H     0.865149550     1.213124280     1.534677930 
H33 H     1.029932360     1.247182800     1.648820990 
H34 H     0.801681570     1.184205190     1.928783420 
H35 H     0.634549830     1.149567680     1.815781770 

#END
data_-169.579_gel25_14_1723_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 48.0245
_cell_length_b 4.5827
_cell_length_c 18.7091
_cell_angle_alpha 90.0
_cell_angle_beta 31.7567
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.748305100     0.661519470     0.694524680 
C2 C     0.795018410     0.488837940     0.622795770 
C3 C     0.831336110     0.672902490     0.591002660 
C4 C     0.878167160     0.502135940     0.519366850 
C5 C     0.914459450     0.686123910     0.487635970 
C6 C     0.961161020     0.514749940     0.416455890 
C7 C     0.997509490     0.698436460     0.384588910 
C8 C     1.044008400     0.526224470     0.314128860 
C9 C     1.080478300     0.709687380     0.281877350 
C10 C     1.126711130     0.536419730     0.212367850 
C11 C     1.163388880     0.719977290     0.179336250 
C12 C     1.209307560     0.545497740     0.110962200 
C13 C     1.246339800     0.730394200     0.076268730 
C14 C     1.291818270     0.551421430     0.008509630 
C15 C     1.380925840     0.734689870    -0.159051300 
C16 C     1.463825420     0.978404040    -0.296543350 
C17 C     1.482784560     1.192945920    -0.290608010 
C18 C     1.535889220     1.264119600    -0.404435050 
C19 C     1.570648250     1.119963510    -0.525893930 
C20 C     1.552787940     0.907194640    -0.534092680 
C21 C     1.499565170     0.835182320    -0.420160110 
N1 N     1.328202950     0.724008560    -0.027625840 
N2 N     1.409713400     0.920143840    -0.177082220 
N3 N     1.627033180     1.194626190    -0.647101730 
O1 O     1.400543090     0.593893930    -0.250282210 
O2 O     1.656876340     1.059511210    -0.751855160 
O3 O     1.641056980     1.388192550    -0.636585360 
H1 H     0.723014690     0.524930510     0.716147400 
H2 H     0.723771660     0.750758860     0.791025300 
H3 H     0.761988950     0.844920100     0.632076750 
H4 H     0.818225950     0.396466900     0.528102230 
H5 H     0.780242870     0.302479530     0.685908590 
H6 H     0.808136370     0.765630600     0.685715020 
H7 H     0.846173200     0.859410590     0.527761380 
H8 H     0.901341920     0.409440540     0.424693900 
H9 H     0.863288500     0.315675330     0.582667340 
H10 H     0.891268180     0.779349290     0.582262590 
H11 H     0.929454860     0.872203280     0.424053540 
H12 H     0.984327760     0.421291130     0.321891920 
H13 H     0.946134540     0.328796880     0.480131180 
H14 H     0.974313520     0.792762490     0.479081220 
H15 H     1.012716060     0.883756260     0.320462260 
H16 H     1.067139530     0.431349230     0.219793430 
H17 H     1.028763520     0.341252140     0.378439170 
H18 H     1.057315010     0.805803050     0.376096620 
H19 H     1.095967700     0.893730120     0.216940570 
H20 H     1.149751310     0.439325830     0.118443290 
H21 H     1.111186220     0.353059230     0.277610610 
H22 H     1.140344490     0.818786480     0.273043300 
H23 H     1.179266300     0.901911850     0.113205510 
H24 H     1.232120530     0.445139030     0.017781090 
H25 H     1.193412790     0.364671110     0.177586030 
H26 H     1.223981440     0.832881870     0.168577900 
H27 H     1.263277560     0.906881800     0.007232240 
H28 H     1.314799830     0.452648520    -0.084697990 
H29 H     1.276564290     0.374908390     0.075299410 
H30 H     1.313396230     0.843585100     0.045124150 
H31 H     1.389439400     1.026365480    -0.094405780 
H32 H     1.455403430     1.304302220    -0.195486490 
H33 H     1.550937770     1.428494630    -0.401221130 
H34 H     1.580910730     0.799668040    -0.630106100 
H35 H     1.485046880     0.670844880    -0.424688930 

#END
data_-169.568_gel25_2_1873_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 29.8352
_cell_length_b 5.4345
_cell_length_c 7.6453
_cell_angle_alpha 89.7974
_cell_angle_beta 64.3749
_cell_angle_gamma 79.3961
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.210889080     0.809020570     0.158405670 
C2 C     0.245210180     0.710372970     0.255533230 
C3 C     0.295075880     0.804995750     0.171720540 
C4 C     0.329668050     0.707618280     0.268027380 
C5 C     0.379507640     0.802297370     0.184288400 
C6 C     0.413972470     0.705496350     0.281256990 
C7 C     0.463840580     0.799894260     0.197632830 
C8 C     0.498114050     0.704051590     0.295578740 
C9 C     0.548058030     0.797750820     0.211848400 
C10 C     0.582083730     0.703195130     0.311057230 
C11 C     0.632170480     0.795541780     0.226725640 
C12 C     0.665907660     0.702551910     0.327420400 
C13 C     0.716265560     0.792124580     0.240993570 
C14 C     0.749288900     0.697818340     0.344293920 
C15 C     0.840764120     0.621380660     0.129053920 
C16 C     0.932911470     0.624022980    -0.075313160 
C17 C     0.970936520     0.759741430    -0.101867910 
C18 C     1.020888870     0.667372680    -0.232181160 
C19 C     1.033224830     0.436795260    -0.337588300 
C20 C     0.996269560     0.299448990    -0.313666220 
C21 C     0.946138070     0.391433620    -0.183099420 
N1 N     0.797916310     0.777362790     0.262360000 
N2 N     0.883525650     0.730833690     0.058910960 
N3 N     1.086136780     0.337801910    -0.476272430 
O1 O     0.841334570     0.408032360     0.078767950 
O2 O     1.096044790     0.131824130    -0.563938950 
O3 O     1.117426170     0.467064220    -0.496512670 
H1 H     0.175567780     0.738906530     0.221114140 
H2 H     0.200914450     1.014489980     0.175525970 
H3 H     0.229810700     0.751298030     0.002201420 
H4 H     0.253677680     0.504365810     0.240106950 
H5 H     0.224910090     0.765366930     0.412413580 
H6 H     0.286642450     1.011198640     0.186971860 
H7 H     0.315440030     0.749911390     0.014708030 
H8 H     0.338079540     0.501450540     0.252760280 
H9 H     0.309266090     0.762742070     0.425010450 
H10 H     0.371103370     1.008471950     0.199164060 
H11 H     0.399984310     0.746675100     0.027401120 
H12 H     0.422341950     0.499328570     0.266549030 
H13 H     0.393479920     0.761306400     0.438124540 
H14 H     0.455480880     1.006077190     0.211701380 
H15 H     0.484443270     0.743256850     0.040920730 
H16 H     0.506384820     0.497886890     0.281903750 
H17 H     0.477513320     0.761167190     0.452233200 
H18 H     0.539810720     1.003931910     0.224609240 
H19 H     0.568802060     0.739452390     0.055430380 
H20 H     0.590165780     0.497062430     0.299002140 
H21 H     0.561382790     0.762415320     0.467365790 
H22 H     0.624160430     1.001675900     0.237518690 
H23 H     0.653074790     0.734626870     0.070825610 
H24 H     0.673621210     0.496533800     0.317752160 
H25 H     0.645120330     0.765081590     0.483205480 
H26 H     0.709099680     0.998025470     0.249173330 
H27 H     0.737676780     0.725102120     0.086733130 
H28 H     0.757296320     0.492806010     0.333946010 
H29 H     0.729548490     0.764285570     0.498806140 
H30 H     0.798898680     0.952669100     0.300377770 
H31 H     0.878734980     0.908983560     0.110514660 
H32 H     0.960980600     0.939400600    -0.019092830 
H33 H     1.050429910     0.769786420    -0.253955920 
H34 H     1.007225750     0.121028650    -0.397962710 
H35 H     0.917021070     0.287486270    -0.162719400 

#END
data_-169.319_gel25_4_791_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 36.4992
_cell_length_b 7.7438
_cell_length_c 4.6184
_cell_angle_alpha 90.0
_cell_angle_beta 56.7411
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.747124750     0.879929110     0.603625340 
C2 C     0.791614010     0.882431460     0.258291930 
C3 C     0.830323660     0.882074190     0.301257540 
C4 C     0.874988290     0.884378970    -0.042694810 
C5 C     0.913683720     0.883952060     0.000274000 
C6 C     0.958325640     0.885604440    -0.343951680 
C7 C     0.997058890     0.885263730    -0.301468740 
C8 C     1.041666150     0.885897530    -0.646011110 
C9 C     1.080445150     0.885976480    -0.604098850 
C10 C     1.125008100     0.885269140    -0.949014230 
C11 C     1.163818170     0.886367420    -0.907533440 
C12 C     1.208332820     0.884055960    -1.252860780 
C13 C     1.247068880     0.887694540    -1.210755550 
C14 C     1.291220460     0.884632310    -1.559015290 
C15 C     1.339332090     1.040465370    -1.430740670 
C16 C     1.394279720     1.147989220    -1.307036250 
C17 C     1.429586130     1.096068120    -1.284537530 
C18 C     1.450695210     1.212760640    -1.197747740 
C19 C     1.436513570     1.383506440    -1.132434150 
C20 C     1.401697880     1.437678440    -1.153213020 
C21 C     1.380452900     1.321046320    -1.240234710 
N1 N     1.328699470     0.890906090    -1.525849910 
N2 N     1.374843910     1.022057040    -1.395981500 
N3 N     1.458723910     1.507962100    -1.039802320 
O1 O     1.319879900     1.175839870    -1.384672660 
O2 O     1.447442180     1.659572400    -1.005970890 
O3 O     1.487320420     1.453019700    -1.001458240 
H1 H     0.720099270     0.880013720     0.565416560 
H2 H     0.743695470     0.764939990     0.754354280 
H3 H     0.743190960     0.992885560     0.760677760 
H4 H     0.793803880     0.996682150     0.109318710 
H5 H     0.794253440     0.770402110     0.102707790 
H6 H     0.828146810     0.767817810     0.450549810 
H7 H     0.827726620     0.994224420     0.456786660 
H8 H     0.877142450     0.998623790    -0.191863450 
H9 H     0.877545500     0.772220790    -0.198022160 
H10 H     0.911483670     0.769909390     0.150076610 
H11 H     0.911202290     0.996321510     0.154840320 
H12 H     0.960514860     0.999552880    -0.493914550 
H13 H     0.960792600     0.773147860    -0.498299000 
H14 H     0.994792860     0.771643280    -0.150460920 
H15 H     0.994703830     0.998071670    -0.148333070 
H16 H     1.043899740     0.999295040    -0.797369360 
H17 H     1.044024390     0.772875160    -0.798716330 
H18 H     1.078110810     0.773051370    -0.451281590 
H19 H     1.078235140     0.999492540    -0.453102950 
H20 H     1.127278980     0.997785940    -1.102429710 
H21 H     1.127262530     0.771342160    -1.099312650 
H22 H     1.161446130     0.774516990    -0.752249340 
H23 H     1.161783640     1.000965030    -0.759793940 
H24 H     1.210572400     0.995232960    -1.408961530 
H25 H     1.210495680     0.768701730    -1.399643070 
H26 H     1.245155560     0.777403150    -1.054059830 
H27 H     1.245630810     1.004602440    -1.071772730 
H28 H     1.293671550     0.995675070    -1.714233720 
H29 H     1.294299020     0.768016840    -1.704317040 
H30 H     1.345533140     0.781400110    -1.561602580 
H31 H     1.388528320     0.903901980    -1.440300560 
H32 H     1.440426330     0.962666090    -1.335838090 
H33 H     1.477828330     1.174509750    -1.179482180 
H34 H     1.391568590     1.571307520    -1.100825930 
H35 H     1.353424820     1.360806010    -1.257559610 

#END
data_-169.260_gel25_14_42_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.4641
_cell_length_b 63.2274
_cell_length_c 8.5785
_cell_angle_alpha 90.0
_cell_angle_beta 115.9847
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.063576180     0.128828660     0.198114370 
C2 C    -0.122513010     0.149070930     0.199997230 
C3 C     0.067307330     0.169214510     0.199542970 
C4 C    -0.116864330     0.189556730     0.201228550 
C5 C     0.072847170     0.209693030     0.200704430 
C6 C    -0.112240480     0.230021440     0.201734590 
C7 C     0.077185360     0.250173550     0.201296240 
C8 C    -0.109216070     0.270481590     0.201303240 
C9 C     0.080147200     0.290653050     0.201285380 
C10 C    -0.107933800     0.310935280     0.199945280 
C11 C     0.081959470     0.331119740     0.200950350 
C12 C    -0.108077410     0.351373770     0.197999020 
C13 C     0.084317450     0.371525610     0.201556220 
C14 C    -0.110740480     0.391571860     0.197848510 
C15 C     0.340375820     0.416854650     0.352759350 
C16 C     0.769427720     0.445710260     0.459334990 
C17 C     0.884482220     0.463760230     0.406133520 
C18 C     1.157000890     0.474954280     0.522032430 
C19 C     1.317429650     0.468111940     0.693264490 
C20 C     1.208003410     0.450320540     0.748699080 
C21 C     0.934771690     0.439056160     0.632866180 
N1 N     0.069923580     0.411014650     0.204045160 
N2 N     0.493160290     0.435354030     0.334135780 
N3 N     1.606969910     0.479897450     0.816880640 
O1 O     0.434860760     0.406939680     0.487673940 
O2 O     1.756523080     0.472724700     0.963753930 
O3 O     1.682738560     0.496261280     0.766024510 
H1 H    -0.077548600     0.114704650     0.198255180 
H2 H     0.109226670     0.128152290     0.082852790 
H3 H     0.305601770     0.128001970     0.311769390 
H4 H    -0.171645530     0.149125210     0.314524470 
H5 H    -0.367122720     0.149245720     0.087280240 
H6 H     0.116812830     0.169169240     0.085010390 
H7 H     0.312121740     0.169061050     0.312381110 
H8 H    -0.166337700     0.189591280     0.315749770 
H9 H    -0.361627580     0.189691270     0.088382870 
H10 H     0.122970910     0.209639700     0.086387220 
H11 H     0.317289570     0.209591760     0.313760990 
H12 H    -0.162649450     0.230068010     0.315956980 
H13 H    -0.356585040     0.230116890     0.088590890 
H14 H     0.128657510     0.250095420     0.087404880 
H15 H     0.320998680     0.250126570     0.314790740 
H16 H    -0.161359060     0.270540460     0.314970390 
H17 H    -0.352754250     0.270533320     0.087593960 
H18 H     0.133811330     0.290553460     0.088094950 
H19 H     0.322897960     0.290664780     0.315487600 
H20 H    -0.162796910     0.310997840     0.312725140 
H21 H    -0.350144220     0.310951330     0.085331150 
H22 H     0.138927400     0.331019310     0.088842540 
H23 H     0.322925990     0.331197640     0.316233710 
H24 H    -0.166952370     0.351400140     0.309430010 
H25 H    -0.348210650     0.351368450     0.081956620 
H26 H     0.145779780     0.371670970     0.091014060 
H27 H     0.320452260     0.371845090     0.319145720 
H28 H    -0.168022360     0.391713030     0.309145040 
H29 H    -0.346959050     0.392046130     0.080537910 
H30 H    -0.000826840     0.419609320     0.094899680 
H31 H     0.394096130     0.442289160     0.216409960 
H32 H     0.757930680     0.468982880     0.272359860 
H33 H     1.247856560     0.488831180     0.482795910 
H34 H     1.338628310     0.445464800     0.882673760 
H35 H     0.846601170     0.425237780     0.673606960 

#END
data_-169.244_gel25_19_1182_final 
loop_
_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 61.4814
_cell_length_b 7.668
_cell_length_c 4.593
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.374747940     0.234844640     0.224177500 
C2 C     0.396669770     0.231805210     0.381650650 
C3 C     0.416107000     0.232691870     0.173390630 
C4 C     0.438118140     0.229857710     0.328729030 
C5 C     0.457548260     0.230814540     0.120526970 
C6 C     0.479547770     0.228638220     0.276242150 
C7 C     0.498996300     0.229507040     0.068366690 
C8 C     0.520978170     0.228358090     0.224556140 
C9 C     0.540449010     0.228801970     0.017055990 
C10 C     0.562408340     0.229005900     0.173820090 
C11 C     0.581894230     0.228419470    -0.033386790 
C12 C     0.603829030     0.230241700     0.124010120 
C13 C     0.623278370     0.227090870    -0.083529150 
C14 C     0.645028210     0.229659190     0.078370220 
C15 C     0.668898690     0.074565690    -0.263376780 
C16 C     0.696313290    -0.031878680    -0.627150200 
C17 C     0.714708800     0.018903150    -0.788502300 
C18 C     0.725133580    -0.097490870    -0.970951860 
C19 C     0.717162480    -0.266786760    -0.993317880 
C20 C     0.699010870    -0.319817580    -0.835869710 
C21 C     0.688515540    -0.203482690    -0.652641580 
N1 N     0.663838260     0.223808720    -0.114841410 
N2 N     0.686787120     0.093660170    -0.448546170 
N3 N     0.728126310    -0.390903360    -1.186745030 
O1 O     0.658857350    -0.061155590    -0.233818760 
O2 O     0.720142620    -0.536517480    -1.212622710 
O3 O     0.744662240    -0.341697080    -1.311548540 
H1 H     0.361169000     0.234368820     0.377833810 
H2 H     0.373195070     0.351360410     0.088167450 
H3 H     0.372937800     0.121175470     0.082153520 
H4 H     0.397603650     0.116027170     0.521186400 
H5 H     0.397833000     0.344528740     0.527710440 
H6 H     0.415179980     0.348476690     0.033478670 
H7 H     0.414964940     0.119846550     0.027204470 
H8 H     0.439033920     0.114084680     0.468613590 
H9 H     0.439240470     0.342711190     0.474882250 
H10 H     0.456610140     0.346384740    -0.019800880 
H11 H     0.456463090     0.117746330    -0.025185930 
H12 H     0.480480280     0.113162630     0.416778100 
H13 H     0.480625930     0.341794900     0.421797260 
H14 H     0.498026400     0.344653560    -0.072894920 
H15 H     0.497972910     0.115993270    -0.076450170 
H16 H     0.521931470     0.113435370     0.366310170 
H17 H     0.522003630     0.342089660     0.368928330 
H18 H     0.539446750     0.343250690    -0.125739070 
H19 H     0.539495960     0.114568550    -0.126233590 
H20 H     0.563378190     0.114967160     0.317490460 
H21 H     0.563384380     0.343656740     0.316222290 
H22 H     0.580875650     0.341789480    -0.178509830 
H23 H     0.581025600     0.113086430    -0.174159230 
H24 H     0.604780420     0.117548070     0.270524360 
H25 H     0.604762990     0.346342870     0.263278960 
H26 H     0.622491010     0.338895230    -0.232039870 
H27 H     0.622699180     0.109406160    -0.218059240 
H28 H     0.646086510     0.117105830     0.223096550 
H29 H     0.646422530     0.347047820     0.212255790 
H30 H     0.672513260     0.333619140    -0.144947970 
H31 H     0.693895500     0.212053870    -0.456191930 
H32 H     0.720813190     0.151179380    -0.769783330 
H33 H     0.739264740    -0.060100090    -1.096068600 
H34 H     0.693271940    -0.452335320    -0.858580000 
H35 H     0.674432820    -0.242373250    -0.529021080 

#END
data_-168.991_gel25_14_127_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 11.2919
_cell_length_b 63.2303
_cell_length_c 14.8666
_cell_angle_alpha 90.0
_cell_angle_beta 168.1585
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.457626140     0.871205140     0.759625460 
C2 C     0.275997850     0.850959970     0.575896670 
C3 C     0.464373120     0.830821150     0.764949930 
C4 C     0.284260310     0.810476090     0.582936180 
C5 C     0.472386720     0.790344530     0.771810330 
C6 C     0.290044320     0.770013290     0.588221450 
C7 C     0.478058320     0.749865920     0.776897070 
C8 C     0.292351180     0.729555030     0.590965220 
C9 C     0.481147520     0.709388310     0.780002540 
C10 C     0.291060270     0.689103210     0.591035940 
C11 C     0.482439620     0.668923480     0.781633810 
C12 C     0.287166350     0.648666570     0.589090360 
C13 C     0.486165350     0.628519460     0.784758290 
C14 C     0.284367100     0.608470240     0.586440480 
C15 C     1.044438320     0.583102850     1.191669550 
C16 C     1.685966820     0.554194620     1.726736630 
C17 C     1.695622630     0.536279270     1.790040760 
C18 C     2.199567610     0.525025470     2.178059790 
C19 C     2.701070120     0.531671460     2.507852550 
C20 C     2.701502120     0.549327270     2.452403750 
C21 C     2.196971880     0.560650960     2.063732430 
N1 N     0.476972020     0.589031870     0.773060620 
N2 N     1.159767050     0.564623470     1.325796960 
N3 N     3.237448690     0.519821720     2.920580530 
O1 O     1.408549470     0.592929930     1.420623430 
O2 O     3.681349160     0.526985930     3.217713450 
O3 O     3.210596690     0.503416420     2.944451850 
H1 H     0.317183530     0.885325640     0.618875790 
H2 H     0.271609490     0.871884430     0.688942680 
H3 H     0.927159080     0.872034670     1.115768770 
H4 H     0.457066210     0.850902670     0.642361520 
H5 H    -0.194229250     0.850782230     0.218117940 
H6 H     0.283665820     0.830869440     0.698851930 
H7 H     0.935047690     0.830977560     1.123055200 
H8 H     0.464976770     0.810438510     0.649054740 
H9 H    -0.186378510     0.810338590     0.224874270 
H10 H     0.292728250     0.790400900     0.706546470 
H11 H     0.943129400     0.790448750     1.129764830 
H12 H     0.469228020     0.769963680     0.653105020 
H13 H    -0.180775910     0.769914890     0.230276680 
H14 H     0.300599210     0.749947090     0.713408230 
H15 H     0.949053860     0.749915830     1.134665660 
H16 H     0.468691190     0.729493100     0.653558420 
H17 H    -0.178801500     0.729500380     0.233254620 
H18 H     0.307281100     0.709490980     0.719407940 
H19 H     0.952505680     0.709379470     1.137424680 
H20 H     0.462906710     0.689037540     0.650019810 
H21 H    -0.180586560     0.689084280     0.233737740 
H22 H     0.314040950     0.669027030     0.725428020 
H23 H     0.954191140     0.668848420     1.138365900 
H24 H     0.452304370     0.648637030     0.642710180 
H25 H    -0.185278950     0.648669080     0.232424650 
H26 H     0.325392380     0.628377310     0.734617580 
H27 H     0.957733870     0.628202700     1.138995200 
H28 H     0.450823440     0.608325940     0.641514970 
H29 H    -0.186721580     0.607993290     0.232404380 
H30 H     0.188088330     0.580508580     0.593522990 
H31 H     0.825452080     0.557764240     1.109405400 
H32 H     1.302606500     0.531209460     1.531168860 
H33 H     2.212713710     0.511250520     2.230781680 
H34 H     3.099005510     0.554031650     2.715568360 
H35 H     2.189512320     0.574366240     2.015190570 

#END
data_-168.618_gel25_14_1167_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 83.953
_cell_length_b 4.6457
_cell_length_c 39.3851
_cell_angle_alpha 90.0
_cell_angle_beta 8.1221
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.597516150     0.332966470     0.680426990 
C2 C     0.557235100     0.161036380     0.734603060 
C3 C     0.478233560     0.332409240     0.878164490 
C4 C     0.437538930     0.162469870     0.933102120 
C5 C     0.358599730     0.333836780     1.076533630 
C6 C     0.318319370     0.163934090     1.130541580 
C7 C     0.239328100     0.334928490     1.274063080 
C8 C     0.199678510     0.165188100     1.326654090 
C9 C     0.120459960     0.335569950     1.470663360 
C10 C     0.081632600     0.166088630     1.521405910 
C11 C     0.001888320     0.335599470     1.666604200 
C12 C    -0.035969050     0.166475820     1.715161780 
C13 C    -0.116959950     0.334884240     1.863300780 
C14 C    -0.153355640     0.162225100     1.908885540 
C15 C    -0.193894030     0.511569780     1.949247010 
C16 C    -0.270487800     0.835578890     2.065402780 
C17 C    -0.371141690     0.957717760     2.265555970 
C18 C    -0.369375760     1.162900270     2.236432480 
C19 C    -0.266089130     1.247932250     2.005063790 
C20 C    -0.165578440     1.130157210     1.804686340 
C21 C    -0.167004960     0.924387670     1.833166090 
N1 N    -0.232134550     0.316569230     2.053288490 
N2 N    -0.279886090     0.630105740     2.110865430 
N3 N    -0.263594950     1.465267830     1.972820980 
O1 O    -0.094831270     0.576048510     1.737387860 
O2 O    -0.172216450     1.521958730     1.767104260 
O3 O    -0.353199590     1.577726420     2.153795850 
H1 H     0.653838560     0.205773400     0.577625470 
H2 H     0.643234460     0.526431520     0.576095750 
H3 H     0.526270070     0.402056600     0.846432310 
H4 H     0.514018840    -0.034579340     0.834355360 
H5 H     0.630269940     0.088402640     0.565723270 
H6 H     0.521385990     0.528369110     0.778542030 
H7 H     0.405063380     0.405067270     1.047315700 
H8 H     0.394419270    -0.033445400     1.032669520 
H9 H     0.510762250     0.089869060     0.763864570 
H10 H     0.401619190     0.530072370     0.977233440 
H11 H     0.285224230     0.405867240     1.246058860 
H12 H     0.275390020    -0.032434170     1.229646810 
H13 H     0.391738250     0.092107500     0.960927300 
H14 H     0.282097170     0.531823690     1.175388130 
H15 H     0.165675850     0.405808880     1.444123380 
H16 H     0.157131740    -0.032017360     1.424853070 
H17 H     0.273378130     0.094839950     1.156475040 
H18 H     0.162763180     0.533525020     1.373104420 
H19 H     0.046450450     0.404551680     1.641436520 
H20 H     0.039738500    -0.032407860     1.618091960 
H21 H     0.155676930     0.098138110     1.350498500 
H22 H     0.043386030     0.535115890     1.570905340 
H23 H    -0.072580970     0.401536230     1.838313080 
H24 H    -0.076761670    -0.033869560     1.809375800 
H25 H     0.038519010     0.102291280     1.543269170 
H26 H    -0.077320340     0.536389560     1.771417600 
H27 H    -0.192594970     0.393392340     2.037240230 
H28 H    -0.194597270    -0.036506840     2.003914610 
H29 H    -0.080154050     0.103232860     1.739038220 
H30 H    -0.314702610     0.268644270     2.229110250 
H31 H    -0.359081050     0.561071850     2.282467930 
H32 H    -0.451310550     0.890132440     2.445328100 
H33 H    -0.446057980     1.258225030     2.388616750 
H34 H    -0.086902990     1.201340020     1.627663130 
H35 H    -0.089931380     0.830909200     1.679910820 

#END
data_-168.568_gel25_2_3583_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.1124
_cell_length_b 12.4346
_cell_length_c 4.7766
_cell_angle_alpha 82.0435
_cell_angle_beta 86.0749
_cell_angle_gamma 74.3308
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.295123650     0.194924100     0.388627200 
C2 C     0.239292250     0.152903770     0.587650460 
C3 C     0.211049620     0.064321770     0.471596070 
C4 C     0.155219190     0.021632090     0.669226440 
C5 C     0.127009860    -0.066953120     0.553247790 
C6 C     0.071386430    -0.109862120     0.751616670 
C7 C     0.043092360    -0.198414870     0.635910890 
C8 C    -0.012202280    -0.241684230     0.835337890 
C9 C    -0.040696750    -0.330051500     0.719725320 
C10 C    -0.095557000    -0.373804620     0.920505580 
C11 C    -0.124420240    -0.461692830     0.804475700 
C12 C    -0.178762720    -0.506039650     1.006835850 
C13 C    -0.208327750    -0.592664570     0.888638320 
C14 C    -0.262312880    -0.636162110     1.094762060 
C15 C    -0.346165580    -0.682641130     0.792702950 
C16 C    -0.419460270    -0.765688190     0.508683090 
C17 C    -0.428197170    -0.868237280     0.444117220 
C18 C    -0.479707240    -0.869981420     0.256600010 
C19 C    -0.523162100    -0.768345910     0.131497880 
C20 C    -0.515480970    -0.666015060     0.192230230 
C21 C    -0.463896940    -0.663922950     0.380203370 
N1 N    -0.292212340    -0.717555780     0.984876110 
N2 N    -0.366234020    -0.771555330     0.699847420 
N3 N    -0.577862990    -0.769565690    -0.067914740 
O1 O    -0.374056470    -0.583792070     0.713671460 
O2 O    -0.617012910    -0.678876190    -0.167364570 
O3 O    -0.581241950    -0.861368060    -0.123673640 
H1 H     0.314425920     0.257905900     0.476726210 
H2 H     0.342469120     0.125621090     0.349070630 
H3 H     0.271786240     0.233327900     0.184017690 
H4 H     0.193264270     0.224225730     0.628798260 
H5 H     0.263452490     0.117463940     0.793033740 
H6 H     0.257087180    -0.007077680     0.430155080 
H7 H     0.186814630     0.099736940     0.266086680 
H8 H     0.109210350     0.093055900     0.710617690 
H9 H     0.179499830    -0.013732260     0.874652680 
H10 H     0.173027930    -0.138278060     0.511271540 
H11 H     0.102559400    -0.031537080     0.348161000 
H12 H     0.025397390    -0.038534950     0.793817530 
H13 H     0.095888160    -0.145320990     0.956609180 
H14 H     0.089099160    -0.269579070     0.592751860 
H15 H     0.018322510    -0.162848090     0.431466320 
H16 H    -0.058133340    -0.170504630     0.879018020 
H17 H     0.012656730    -0.277422680     1.039562360 
H18 H     0.005249420    -0.401010510     0.674683740 
H19 H    -0.065925690    -0.294141310     0.516295170 
H20 H    -0.141358750    -0.302815250     0.966472960 
H21 H    -0.070194920    -0.410106110     1.123542810 
H22 H    -0.078640540    -0.532429840     0.756663850 
H23 H    -0.150313070    -0.425162310     0.602679980 
H24 H    -0.224272430    -0.435218840     1.056087940 
H25 H    -0.152680380    -0.543340920     1.208089140 
H26 H    -0.163321340    -0.663847100     0.837584150 
H27 H    -0.235917510    -0.555012230     0.691402280 
H28 H    -0.307898600    -0.565983550     1.142924610 
H29 H    -0.236479570    -0.676218750     1.293760100 
H30 H    -0.270442420    -0.800056650     1.045219290 
H31 H    -0.339499740    -0.850268030     0.779207910 
H32 H    -0.394074040    -0.947096870     0.542602850 
H33 H    -0.486931870    -0.948144670     0.205180140 
H34 H    -0.550178640    -0.588707500     0.091160270 
H35 H    -0.457217290    -0.585400120     0.429712390 

#END
data_-168.519_gel25_14_4057_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 23.3413
_cell_length_b 7.9261
_cell_length_c 15.4965
_cell_angle_alpha 90.0
_cell_angle_beta 130.9757
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.268763410     0.490504870     0.438976870 
C2 C     0.271803420     0.488329730     0.343329400 
C3 C     0.352810910     0.492839250     0.387764500 
C4 C     0.356491640     0.490523910     0.292764670 
C5 C     0.437474830     0.494964180     0.337192510 
C6 C     0.441062000     0.492002820     0.242093050 
C7 C     0.522002530     0.496518310     0.286365730 
C8 C     0.525470140     0.492551250     0.191152210 
C9 C     0.606357950     0.497466020     0.235234550 
C10 C     0.609680600     0.492176030     0.139888130 
C11 C     0.690510700     0.498077570     0.183803950 
C12 C     0.693676450     0.491206570     0.088314760 
C13 C     0.774471870     0.499596490     0.132335650 
C14 C     0.776313130     0.491881780     0.035511530 
C15 C     0.866769590     0.596708740     0.016864010 
C16 C     0.976792300     0.680906840     0.032150650 
C17 C     1.056578570     0.685718720     0.108378900 
C18 C     1.094238730     0.764037590     0.078395780 
C19 C     1.051993240     0.838619590    -0.028893250 
C20 C     0.973103860     0.835359460    -0.105593350 
C21 C     0.935134990     0.756914090    -0.075844570 
N1 N     0.852715050     0.502491020     0.075211810 
N2 N     0.943395120     0.599423620     0.069236610 
N3 N     1.091574540     0.922113070    -0.061219660 
O1 O     0.817047890     0.669222490    -0.072262320 
O2 O     1.052907030     0.984243620    -0.156946840 
O3 O     1.161144480     0.924944000     0.009508540 
H1 H     0.210337200     0.486983420     0.404908110 
H2 H     0.298683740     0.381834690     0.495731200 
H3 H     0.295522310     0.604432650     0.491205390 
H4 H     0.240015580     0.596204550     0.286337040 
H5 H     0.242983540     0.375219470     0.290668130 
H6 H     0.384695540     0.384968360     0.444885120 
H7 H     0.381694270     0.606070160     0.440433040 
H8 H     0.324593650     0.598384500     0.235673620 
H9 H     0.327581170     0.377286610     0.240142020 
H10 H     0.469429740     0.387312830     0.394479550 
H11 H     0.466347760     0.608395370     0.389582130 
H12 H     0.409052130     0.599556990     0.184741180 
H13 H     0.412213810     0.378490850     0.189776630 
H14 H     0.554104130     0.389303840     0.344039950 
H15 H     0.550774580     0.610352740     0.338304290 
H16 H     0.493232580     0.599535940     0.133330310 
H17 H     0.496805590     0.378518960     0.139382020 
H18 H     0.638735310     0.390970370     0.293510890 
H19 H     0.634897370     0.611950350     0.286464640 
H20 H     0.577056660     0.598251550     0.081354540 
H21 H     0.581388560     0.377312950     0.088961540 
H22 H     0.723363970     0.392690940     0.242938330 
H23 H     0.718612860     0.613550350     0.233922480 
H24 H     0.660404170     0.595901970     0.028798820 
H25 H     0.666040840     0.375032450     0.038667770 
H26 H     0.808465700     0.395812450     0.192287250 
H27 H     0.801636930     0.617155670     0.179573790 
H28 H     0.743633260     0.596489440    -0.023517280 
H29 H     0.750719860     0.374603570    -0.012876140 
H30 H     0.895294800     0.444316310     0.148679130 
H31 H     0.979791390     0.534873380     0.142992560 
H32 H     1.089074890     0.627262920     0.191874480 
H33 H     1.155465320     0.768653750     0.136158370 
H34 H     0.942127860     0.894562830    -0.188204560 
H35 H     0.874039710     0.753184830    -0.134223320 

#END
data_-168.502_gel25_2_7867_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 37.2753
_cell_length_b 8.2925
_cell_length_c 4.5438
_cell_angle_alpha 71.4472
_cell_angle_beta 97.976
_cell_angle_gamma 61.2725
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.760789250     0.963441000     0.707391710 
C2 C     0.718120490     1.090286670     0.411765990 
C3 C     0.677871270     1.213971930     0.491607060 
C4 C     0.635014470     1.341593910     0.197412500 
C5 C     0.594781760     1.465297700     0.277207560 
C6 C     0.551968620     1.593431650    -0.017609190 
C7 C     0.511699150     1.717160740     0.061787730 
C8 C     0.468952370     1.846100040    -0.233891250 
C9 C     0.428629660     1.969574040    -0.154799220 
C10 C     0.385968490     2.099579260    -0.451568900 
C11 C     0.345590060     2.222211910    -0.372354800 
C12 C     0.303026100     2.353508060    -0.670390760 
C13 C     0.262648930     2.473621310    -0.589345440 
C14 C     0.220506530     2.604360840    -0.891004580 
C15 C     0.167139410     2.617107590    -0.620950580 
C16 C     0.107559630     2.696207600    -0.379580530 
C17 C     0.071185790     2.857373110    -0.363113210 
C18 C     0.046655160     2.819714340    -0.184744810 
C19 C     0.058442240     2.619002120    -0.020432490 
C20 C     0.094255310     2.457374750    -0.033345280 
C21 C     0.118929440     2.494533720    -0.212008520 
N1 N     0.181435140     2.717833680    -0.818654430 
N2 N     0.130492490     2.747665150    -0.564764820 
N3 N     0.032594780     2.577896810     0.169611600 
O1 O     0.184557950     2.432409790    -0.508790940 
O2 O     0.045517800     2.398475630     0.330759780 
O3 O    -0.000480790     2.725620410     0.156273520 
H1 H     0.788970430     0.876975210     0.643476120 
H2 H     0.766048710     1.061863240     0.794239990 
H3 H     0.760305810     0.853534780     0.915563240 
H4 H     0.714141030     0.988685450     0.325066110 
H5 H     0.719897860     1.195319470     0.204250720 
H6 H     0.681834520     1.315629570     0.578631030 
H7 H     0.676047470     1.108961200     0.699170690 
H8 H     0.631073760     1.239879220     0.110482350 
H9 H     0.636877630     1.446492810    -0.009995170 
H10 H     0.598758330     1.566704590     0.364820100 
H11 H     0.592841890     1.360421380     0.484046410 
H12 H     0.548007270     1.492071020    -0.105437950 
H13 H     0.553923720     1.698348490    -0.224290550 
H14 H     0.515720970     1.818015070     0.150737470 
H15 H     0.509630530     1.612238700     0.267562520 
H16 H     0.464973290     1.745334650    -0.323330870 
H17 H     0.471019550     1.951240620    -0.439347610 
H18 H     0.432686070     2.069639880    -0.063780780 
H19 H     0.426412320     1.864397510     0.049367810 
H20 H     0.381994110     1.999664940    -0.543445530 
H21 H     0.388144810     2.205291190    -0.655213900 
H22 H     0.349633110     2.321262440    -0.278397850 
H23 H     0.343192850     2.116502030    -0.170676620 
H24 H     0.299145350     2.254625330    -0.765622720 
H25 H     0.305302870     2.460339940    -0.871384630 
H26 H     0.266164090     2.572747270    -0.492760560 
H27 H     0.259656070     2.367412680    -0.394541870 
H28 H     0.216403460     2.506294770    -0.985229400 
H29 H     0.221860960     2.715270810    -1.090287730 
H30 H     0.166198080     2.870771450    -0.906857840 
H31 H     0.118724510     2.898303580    -0.669816420 
H32 H     0.062229670     3.013417390    -0.491949450 
H33 H     0.018668830     2.942085520    -0.170058430 
H34 H     0.102455020     2.303421420     0.097275830 
H35 H     0.146775670     2.371136950    -0.224702880 

#END
data_-168.466_gel25_2_3606_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.3424
_cell_length_b 12.4556
_cell_length_c 4.7743
_cell_angle_alpha 98.2049
_cell_angle_beta 86.2908
_cell_angle_gamma 48.0417
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.205100450     0.100560850     0.687389240 
C2 C     0.261313470     0.086262870     0.829292440 
C3 C     0.289155650     0.147036190     0.685347910 
C4 C     0.345363620     0.133412980     0.825868070 
C5 C     0.373172690     0.194222540     0.682033340 
C6 C     0.429175390     0.181023080     0.823505300 
C7 C     0.457069800     0.241714780     0.679855840 
C8 C     0.512746130     0.229200800     0.822725070 
C9 C     0.540841220     0.289506600     0.678961320 
C10 C     0.596086270     0.277906050     0.823631960 
C11 C     0.624549290     0.337365830     0.679068670 
C12 C     0.679280190     0.326871190     0.825853600 
C13 C     0.708440560     0.384373320     0.678393750 
C14 C     0.762824380     0.373374360     0.829294400 
C15 C     0.846587570     0.336205820     0.444637380 
C16 C     0.919597980     0.346279150     0.088230370 
C17 C     0.927974450     0.440363190     0.015129180 
C18 C     0.979586380     0.390559350    -0.223010110 
C19 C     1.023507980     0.245156600    -0.390869230 
C20 C     1.016188640     0.150234980    -0.322638910 
C21 C     0.964503790     0.199764180    -0.083971010 
N1 N     0.792344560     0.425284430     0.689738100 
N2 N     0.866238280     0.405432090     0.331706910 
N3 N     1.078319880     0.191631830    -0.644041080 
O1 O     0.875041110     0.209008040     0.338561250 
O2 O     1.117955780     0.061488870    -0.781691340 
O3 O     1.081298540     0.280324980    -0.703397000 
H1 H     0.186095620     0.056557240     0.794511780 
H2 H     0.157626350     0.217266360     0.697129950 
H3 H     0.227968440     0.039469680     0.458776570 
H4 H     0.307477290    -0.031152040     0.822471020 
H5 H     0.237628480     0.145208030     1.059491530 
H6 H     0.242981470     0.264539060     0.691887190 
H7 H     0.312914980     0.088041470     0.454946520 
H8 H     0.391509010     0.015914560     0.819308320 
H9 H     0.321558530     0.192402680     1.056232720 
H10 H     0.327016770     0.311633050     0.688017450 
H11 H     0.397148320     0.135010580     0.451832990 
H12 H     0.475302810     0.063638660     0.817775230 
H13 H     0.405148240     0.240329360     1.053664540 
H14 H     0.410922490     0.358956830     0.684645790 
H15 H     0.481366250     0.182031270     0.449967780 
H16 H     0.558819040     0.112017360     0.818532920 
H17 H     0.488359890     0.289145690     1.052486500 
H18 H     0.494750190     0.406488590     0.681807350 
H19 H     0.565599160     0.229018240     0.449611990 
H20 H     0.642035240     0.161035050     0.821858110 
H21 H     0.571193940     0.338919920     1.052729380 
H22 H     0.578618200     0.453967940     0.678975700 
H23 H     0.649975140     0.275589280     0.450664400 
H24 H     0.724945090     0.210450350     0.827660600 
H25 H     0.653662860     0.389609540     1.053918300 
H26 H     0.663273810     0.500659060     0.674275000 
H27 H     0.735573990     0.319766910     0.452791200 
H28 H     0.808561900     0.257523450     0.829942050 
H29 H     0.737447440     0.438627300     1.054879630 
H30 H     0.770108170     0.529935640     0.771169720 
H31 H     0.839047140     0.511246750     0.437052150 
H32 H     0.893488370     0.553588440     0.147189360 
H33 H     0.986537640     0.461704170    -0.281491560 
H34 H     1.051244720     0.037990960    -0.457847290 
H35 H     0.958100040     0.127713200    -0.027936300 

#END
data_-168.268_gel25_15_18385_final 
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 80.2935
_cell_length_b 4.1391
_cell_length_c 14.1655
_cell_angle_alpha 90.0
_cell_angle_beta 74.0992
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.020526610    -0.579090160     0.367757650 
C2 C     0.022594750    -0.650142880     0.259169300 
C3 C     0.041441600    -0.636424920     0.196658590 
C4 C     0.043656070    -0.707494340     0.087916370 
C5 C     0.062497720    -0.693903560     0.025437380 
C6 C     0.064696010    -0.766223600    -0.083225200 
C7 C     0.083528960    -0.752585530    -0.145822710 
C8 C     0.085707790    -0.826832340    -0.254352200 
C9 C     0.104527590    -0.812560550    -0.317123370 
C10 C     0.106683550    -0.889333880    -0.425475780 
C11 C     0.125484170    -0.873308950    -0.488443070 
C12 C     0.127616490    -0.953095770    -0.596588630 
C13 C     0.146388200    -0.932321990    -0.659627530 
C14 C     0.148226680    -1.014196690    -0.767344210 
C15 C     0.169731570    -0.818233580    -0.914926120 
C16 C     0.195587650    -0.657996840    -1.051672140 
C17 C     0.213667460    -0.693036900    -1.086702410 
C18 C     0.222768880    -0.551595560    -1.173958070 
C19 C     0.213771330    -0.372808330    -1.227164370 
C20 C     0.195905730    -0.335044720    -1.193952700 
C21 C     0.186733310    -0.476567640    -1.106496800 
N1 N     0.165983640    -0.990866380    -0.829314660 
N2 N     0.187427150    -0.808431110    -0.963039150 
N3 N     0.223347360    -0.221745620    -1.319741930 
O1 O     0.158660470    -0.689363860    -0.945987320 
O2 O     0.215268540    -0.047809930    -1.361617400 
O3 O     0.238901080    -0.278261460    -1.349895190 
H1 H     0.006963360    -0.590882970     0.410658370 
H2 H     0.027779380    -0.753039230     0.399176040 
H3 H     0.025369570    -0.337835720     0.377618830 
H4 H     0.014901950    -0.477263560     0.230117270 
H5 H     0.017255480    -0.889516930     0.251574250 
H6 H     0.049155890    -0.809238620     0.225718280 
H7 H     0.046795120    -0.396839490     0.204163510 
H8 H     0.035938240    -0.534675250     0.058908240 
H9 H     0.038295450    -0.947051490     0.080499300 
H10 H     0.070224930    -0.866212880     0.054562510 
H11 H     0.067851030    -0.454131940     0.032632630 
H12 H     0.056957200    -0.594124030    -0.112336970 
H13 H     0.059348260    -1.006103930    -0.090366550 
H14 H     0.091282770    -0.923854540    -0.116515560 
H15 H     0.088861120    -0.512337600    -0.139021010 
H16 H     0.077925050    -0.656053430    -0.283613480 
H17 H     0.080400690    -1.067368760    -0.261097970 
H18 H     0.112333940    -0.982152720    -0.287601930 
H19 H     0.109808550    -0.571510220    -0.310839960 
H20 H     0.098824630    -0.720629630    -0.454902210 
H21 H     0.101460840    -1.130962420    -0.431729620 
H22 H     0.133384690    -1.040378840    -0.458737540 
H23 H     0.130667640    -0.631035490    -0.482871080 
H24 H     0.119625730    -0.787453660    -0.626074050 
H25 H     0.122544190    -1.196504900    -0.602216360 
H26 H     0.154539590    -1.096181030    -0.630737180 
H27 H     0.151369860    -0.687831210    -0.656122260 
H28 H     0.140372430    -0.848568700    -0.797098000 
H29 H     0.143636990    -1.259447120    -0.774281370 
H30 H     0.175485660    -1.094075500    -0.805943170 
H31 H     0.195467650    -0.923647060    -0.930684350 
H32 H     0.220580670    -0.832824680    -1.044738750 
H33 H     0.236650370    -0.576580250    -1.201625620 
H34 H     0.189341920    -0.194562240    -1.237192960 
H35 H     0.172888280    -0.449819040    -1.079681800 

#END
data_-168.091_gel25_2_299_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.2154
_cell_length_b 29.2555
_cell_length_c 17.7263
_cell_angle_alpha 120.6446
_cell_angle_beta 152.0178
_cell_angle_gamma 61.0531
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.687641690     0.799972630     0.092191790 
C2 C     0.527086930     0.772680920     0.100390230 
C3 C     0.813341660     0.716640950     0.137178700 
C4 C     0.656008000     0.689006020     0.145820730 
C5 C     0.942349560     0.632993100     0.182662230 
C6 C     0.786123310     0.605491990     0.191871240 
C7 C     1.071889900     0.549464180     0.228626050 
C8 C     0.917531880     0.522160520     0.238729690 
C9 C     1.201861010     0.466075600     0.275087060 
C10 C     1.050024460     0.439025980     0.286373240 
C11 C     1.331547400     0.382819360     0.321772770 
C12 C     1.182796990     0.356064000     0.334480130 
C13 C     1.458493300     0.299596190     0.367498410 
C14 C     1.305790140     0.273695980     0.380362580 
C15 C     1.273202320     0.181171760     0.336689020 
C16 C     1.399292530     0.083705670     0.318983350 
C17 C     1.761498510     0.037611630     0.366154720 
C18 C     1.630111460    -0.010858550     0.319562940 
C19 C     1.131623630    -0.013551750     0.224749970 
C20 C     0.767475060     0.031491050     0.176753610 
C21 C     0.897823090     0.080169730     0.223261420 
N1 N     1.556621820     0.219452800     0.409141290 
N2 N     1.563760780     0.130929550     0.371191820 
N3 N     0.989267100    -0.064859590     0.174708090 
O1 O     0.815819140     0.190416600     0.252057770 
O2 O     0.532237300    -0.066831930     0.081895010 
O3 O     1.336184500    -0.102854390     0.228677230 
H1 H     0.478150660     0.839896360     0.066008610 
H2 H     1.129412220     0.803915460     0.208419590 
H3 H     0.582728790     0.776952410    -0.003967050 
H4 H     0.081792720     0.770324160    -0.016067710 
H5 H     0.623765470     0.797190730     0.194696830 
H6 H     1.259117920     0.718950630     0.253678420 
H7 H     0.716558450     0.692065080     0.042791250 
H8 H     0.210274290     0.686716480     0.029322260 
H9 H     0.752817450     0.713617190     0.240197630 
H10 H     1.388093200     0.635260150     0.298983510 
H11 H     0.844554670     0.608327280     0.088092630 
H12 H     0.340346540     0.603265900     0.075615820 
H13 H     0.884309620     0.630166810     0.286527100 
H14 H     1.517688580     0.551655390     0.344593260 
H15 H     0.972045740     0.524712330     0.133641930 
H16 H     0.471648950     0.520072590     0.122914750 
H17 H     1.018440080     0.546892660     0.333950600 
H18 H     1.647778650     0.468104370     0.390491650 
H19 H     1.098560800     0.441247980     0.179396680 
H20 H     0.603981450     0.437187670     0.171247510 
H21 H     1.155438460     0.463776470     0.382539970 
H22 H     1.777654210     0.384537160     0.436339560 
H23 H     1.222706040     0.357936740     0.224965330 
H24 H     0.736524060     0.354681520     0.220363070 
H25 H     1.295410620     0.380773130     0.432178390 
H26 H     1.905314100     0.300378810     0.481115810 
H27 H     1.336947470     0.274469250     0.268350840 
H28 H     0.862192800     0.271961540     0.266621270 
H29 H     1.428773070     0.297184010     0.480135650 
H30 H     1.934192630     0.210316050     0.478320180 
H31 H     1.940081860     0.127769290     0.442753880 
H32 H     2.149313170     0.040070380     0.440069420 
H33 H     1.904525940    -0.046538850     0.354923350 
H34 H     0.383956000     0.027923790     0.103143850 
H35 H     0.620551990     0.115470310     0.187182210 

#END
data_-168.082_gel25_14_1991_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 25.9963
_cell_length_b 9.6075
_cell_length_c 9.0543
_cell_angle_alpha 90.0
_cell_angle_beta 106.3881
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.748556650     0.906807020     0.440008490 
C2 C     0.720374990     0.840319020     0.284731260 
C3 C     0.665383500     0.904323510     0.208182030 
C4 C     0.636872330     0.838648860     0.052684960 
C5 C     0.581908610     0.902674660    -0.023860950 
C6 C     0.553538750     0.837232490    -0.179618760 
C7 C     0.498557160     0.901088310    -0.256296180 
C8 C     0.470397010     0.836048700    -0.412443720 
C9 C     0.415350290     0.899532350    -0.489150390 
C10 C     0.387460560     0.835039870    -0.645806280 
C11 C     0.332275900     0.897853590    -0.722244930 
C12 C     0.304700330     0.834033460    -0.879513160 
C13 C     0.249219670     0.895583160    -0.954660970 
C14 C     0.222487070     0.830688060    -1.111953440 
C15 C     0.126651520     0.851140110    -1.131099080 
C16 C     0.028608870     0.904986610    -1.185332620 
C17 C    -0.013950660     0.978482200    -1.285587040 
C18 C    -0.065212320     0.971252270    -1.269696600 
C19 C    -0.074304610     0.889792350    -1.152498270 
C20 C    -0.032849600     0.816264130    -1.052121300 
C21 C     0.018607440     0.823232230    -1.067708300 
N1 N     0.169120050     0.886077420    -1.184868440 
N2 N     0.079024600     0.918099150    -1.209433410 
N3 N    -0.128578880     0.881777810    -1.134849890 
O1 O     0.130246850     0.768867510    -1.026372980 
O2 O    -0.135812740     0.804939900    -1.034529710 
O3 O    -0.163607850     0.952536020    -1.221580190 
H1 H     0.787708030     0.859331350     0.491961190 
H2 H     0.754863250     1.018274250     0.427313810 
H3 H     0.724646880     0.895142690     0.521226910 
H4 H     0.715647960     0.728311150     0.300118390 
H5 H     0.745741250     0.850361450     0.206944650 
H6 H     0.670065460     1.016462790     0.192819780 
H7 H     0.639950050     0.894249020     0.285915910 
H8 H     0.632210840     0.726530680     0.068113180 
H9 H     0.662341410     0.848748310    -0.024930830 
H10 H     0.586547040     1.014846830    -0.038998430 
H11 H     0.556379500     0.892288070     0.053543670 
H12 H     0.548941570     0.725042020    -0.164523520 
H13 H     0.579078940     0.847725340    -0.256989100 
H14 H     0.503118560     1.013369160    -0.270911760 
H15 H     0.472930970     0.890119090    -0.179237070 
H16 H     0.465939580     0.723726070    -0.397908350 
H17 H     0.496008890     0.847290240    -0.489521350 
H18 H     0.419747210     1.011981450    -0.503024310 
H19 H     0.389630080     0.887607740    -0.412491720 
H20 H     0.383255520     0.722524420    -0.632062950 
H21 H     0.413114120     0.847489880    -0.722605530 
H22 H     0.336358460     1.010532540    -0.735176820 
H23 H     0.306471940     0.884415930    -0.646096110 
H24 H     0.300955740     0.721269720    -0.866706980 
H25 H     0.330349380     0.848382420    -0.956078400 
H26 H     0.252361680     1.008481850    -0.967714390 
H27 H     0.223105260     0.878560860    -0.880393670 
H28 H     0.218401530     0.718573550    -1.099506390 
H29 H     0.246960250     0.847399330    -1.190753080 
H30 H     0.164623500     0.954542370    -1.271700490 
H31 H     0.080610150     0.984318080    -1.294415860 
H32 H    -0.006501620     1.041769180    -1.376645090 
H33 H    -0.098222660     1.027217990    -1.345872990 
H34 H    -0.041378140     0.754016910    -0.962428510 
H35 H     0.051195970     0.766926260    -0.990969570 

#END
data_-168.022_gel25_14_4573_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.9213
_cell_length_b 50.6991
_cell_length_c 8.6673
_cell_angle_alpha 90.0
_cell_angle_beta 85.8568
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.032398470     0.109807450    -0.002707310 
C2 C     0.190050440     0.096306500     0.120993030 
C3 C     0.287582540     0.068560350     0.074585140 
C4 C     0.445789900     0.054889370     0.197471480 
C5 C     0.543377140     0.027156580     0.151045490 
C6 C     0.702431520     0.013551670     0.273819950 
C7 C     0.800064370    -0.014188450     0.227616990 
C8 C     0.960429480    -0.027695920     0.350167180 
C9 C     1.057693460    -0.055464150     0.304347080 
C10 C     1.219782350    -0.068846260     0.426581450 
C11 C     1.315818830    -0.096674420     0.381321870 
C12 C     1.479977720    -0.109911330     0.503159980 
C13 C     1.572341420    -0.137868030     0.458645840 
C14 C     1.736911370    -0.150681710     0.581758040 
C15 C     1.660715510    -0.198559130     0.585737820 
C16 C     1.657750050    -0.247827910     0.557824750 
C17 C     1.790294890    -0.268905870     0.478087510 
C18 C     1.693764750    -0.294406850     0.495481850 
C19 C     1.462205620    -0.299024510     0.593548700 
C20 C     1.327991620    -0.278495550     0.673512500 
C21 C     1.424205700    -0.252897390     0.656392080 
N1 N     1.823542960    -0.177535940     0.543117330 
N2 N     1.768574330    -0.222741280     0.533612110 
N3 N     1.358467440    -0.326026680     0.612407920 
O1 O     1.444957560    -0.196268460     0.662609980 
O2 O     1.145499660    -0.329296140     0.692413010 
O3 O     1.490977330    -0.343784770     0.546920010 
H1 H    -0.034445040     0.129574400     0.033289760 
H2 H     0.158283700     0.111719310    -0.111478180 
H3 H    -0.148815080     0.098440940    -0.026732370 
H4 H     0.061653310     0.095179610     0.229567260 
H5 H     0.366414350     0.108410730     0.145625270 
H6 H     0.415981760     0.069663920    -0.034142590 
H7 H     0.111175960     0.056423450     0.049993970 
H8 H     0.317330600     0.053795750     0.306155590 
H9 H     0.622076410     0.067043730     0.221997590 
H10 H     0.671365100     0.028239110     0.042188320 
H11 H     0.367103850     0.014975250     0.126886300 
H12 H     0.574561040     0.012489400     0.382720080 
H13 H     0.878755650     0.025737420     0.297858330 
H14 H     0.927161840    -0.013143380     0.118430430 
H15 H     0.623718120    -0.026412190     0.204174660 
H16 H     0.833588350    -0.028689920     0.459447350 
H17 H     1.137017150    -0.015482010     0.373333390 
H18 H     1.183453140    -0.054499350     0.194667950 
H19 H     0.881051700    -0.067725130     0.282027740 
H20 H     1.094475980    -0.069716880     0.536415440 
H21 H     1.397004040    -0.056623620     0.448401590 
H22 H     1.439731840    -0.095863310     0.270980870 
H23 H     1.138602440    -0.108962210     0.360744750 
H24 H     1.356717520    -0.110556610     0.613700100 
H25 H     1.658426060    -0.097709710     0.522931090 
H26 H     1.695205620    -0.137519470     0.347950750 
H27 H     1.394709620    -0.150275790     0.442437530 
H28 H     1.614279900    -0.151501320     0.691705390 
H29 H     1.919284860    -0.139085080     0.599745160 
H30 H     2.000655290    -0.180194420     0.479487640 
H31 H     1.949019920    -0.222348570     0.470693850 
H32 H     1.970708390    -0.265127080     0.401834050 
H33 H     1.793604310    -0.310757400     0.434872220 
H34 H     1.148732290    -0.282809960     0.748720170 
H35 H     1.322763680    -0.236757220     0.717479090 

#END
data_-167.929_gel25_14_8801_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 26.007
_cell_length_b 4.7059
_cell_length_c 38.704
_cell_angle_alpha 90.0
_cell_angle_beta 152.5674
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.346455100     0.769245870     0.548586360 
C2 C     0.254780740     0.932611610     0.474879950 
C3 C     0.145131580     0.767072500     0.406873460 
C4 C     0.052821180     0.928744220     0.332856770 
C5 C    -0.056802790     0.763293090     0.264879200 
C6 C    -0.149153350     0.925699520     0.190944360 
C7 C    -0.258822550     0.760507130     0.122901380 
C8 C    -0.351247380     0.923958970     0.049091650 
C9 C    -0.460912100     0.758863980    -0.019049570 
C10 C    -0.553442070     0.923648380    -0.092697370 
C11 C    -0.662958510     0.758193080    -0.160948700 
C12 C    -0.755630070     0.924525030    -0.234411470 
C13 C    -0.864508210     0.757138130    -0.302693020 
C14 C    -0.956080070     0.927779290    -0.375443140 
C15 C    -1.072286940     0.574897350    -0.474606350 
C16 C    -1.214703910     0.227287820    -0.581327670 
C17 C    -1.320596260     0.111609960    -0.637458650 
C18 C    -1.365974260    -0.095361150    -0.685595870 
C19 C    -1.305241510    -0.188662650    -0.677839120 
C20 C    -1.200455450    -0.077301410    -0.622780840 
C21 C    -1.154681570     0.130316190    -0.574412920 
N1 N    -1.060246360     0.770897480    -0.441584780 
N2 N    -1.175177070     0.434966050    -0.535183330 
N3 N    -1.352816550    -0.408445440    -0.728658470 
O1 O    -1.000516240     0.530135390    -0.453401230 
O2 O    -1.300247200    -0.475198250    -0.723225960 
O3 O    -1.442528400    -0.512824940    -0.773676370 
H1 H     0.423678810     0.892318570     0.596171860 
H2 H     0.320787400     0.717737980     0.559681050 
H3 H     0.365531180     0.569034320     0.546848370 
H4 H     0.283546760     0.987075610     0.465970860 
H5 H     0.239298720     1.135161490     0.478803110 
H6 H     0.116301550     0.712282080     0.415756440 
H7 H     0.160525640     0.564356320     0.402869780 
H8 H     0.081700490     0.983505160     0.324012620 
H9 H     0.037517280     1.131414480     0.336928040 
H10 H    -0.085571880     0.707983570     0.273783890 
H11 H    -0.041600400     0.560925320     0.260672020 
H12 H    -0.120359040     0.981248750     0.182066100 
H13 H    -0.164351680     1.127972860     0.195179430 
H14 H    -0.287432980     0.704060850     0.131881760 
H15 H    -0.243758990     0.558734640     0.118464290 
H16 H    -0.322561160     0.980968810     0.040185320 
H17 H    -0.366397810     1.125469430     0.053530960 
H18 H    -0.489356580     0.700571120    -0.010012850 
H19 H    -0.445925790     0.558092980    -0.023756930 
H20 H    -0.524851410     0.982947450    -0.101591940 
H21 H    -0.568688740     1.123906220    -0.088051080 
H22 H    -0.691304010     0.697120340    -0.151939460 
H23 H    -0.647965250     0.559092240    -0.165988720 
H24 H    -0.726982020     0.987195420    -0.243139800 
H25 H    -0.771202080     1.122822760    -0.229561260 
H26 H    -0.893929220     0.692298840    -0.294593790 
H27 H    -0.849952260     0.562499110    -0.308809050 
H28 H    -0.928112020     0.989045970    -0.384542720 
H29 H    -0.974526920     1.122538140    -0.372132150 
H30 H    -1.121425970     0.802093970    -0.460668340 
H31 H    -1.228486280     0.488666390    -0.547909900 
H32 H    -1.367373690     0.185567490    -0.643103580 
H33 H    -1.447163260    -0.185945530    -0.728897430 
H34 H    -1.155655880    -0.154776890    -0.618391720 
H35 H    -1.073608990     0.218959970    -0.531443030 

#END
data_-167.766_gel25_14_640_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.3211
_cell_length_b 54.7183
_cell_length_c 12.9802
_cell_angle_alpha 90.0
_cell_angle_beta 35.4992
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.734272240     0.873439140     0.168872380 
C2 C     0.980557420     0.891388520     0.017924220 
C3 C     1.056993970     0.916201450     0.043742940 
C4 C     1.303552540     0.934286080    -0.106637000 
C5 C     1.380103390     0.959087100    -0.080853160 
C6 C     1.628126600     0.977119400    -0.231682120 
C7 C     1.704785930     1.001934450    -0.206074150 
C8 C     1.955051850     1.019888490    -0.357553300 
C9 C     2.031155890     1.044736010    -0.331995820 
C10 C     2.284359550     1.062589030    -0.484310570 
C11 C     2.358522780     1.087492340    -0.458448150 
C12 C     2.615237410     1.105228310    -0.611745840 
C13 C     2.683488470     1.130224210    -0.584363760 
C14 C     2.942166290     1.147622960    -0.739439350 
C15 C     2.945420020     1.192416370    -0.752540880 
C16 C     2.967543500     1.237975110    -0.738207420 
C17 C     3.001448410     1.256616130    -0.675285340 
C18 C     2.972616200     1.280931250    -0.693596690 
C19 C     2.909240470     1.286802690    -0.775644060 
C20 C     2.874893550     1.268682070    -0.838847930 
C21 C     2.903724640     1.244278670    -0.820760350 
N1 N     3.005431350     1.171733280    -0.715091110 
N2 N     3.000079060     1.213946820    -0.714282700 
N3 N     2.877820460     1.312561630    -0.795326860 
O1 O     2.857226750     1.191941030    -0.814512210 
O2 O     2.828554060     1.317188830    -0.870510500 
O3 O     2.902600180     1.327991550    -0.735303460 
H1 H     0.684689230     0.855885170     0.146978670 
H2 H     0.910807370     0.869959110     0.181556010 
H3 H     0.415877710     0.880669970     0.295971870 
H4 H     0.801883650     0.894123340     0.005491110 
H5 H     1.293212310     0.883450350    -0.108250800 
H6 H     1.235578350     0.913482960     0.056322490 
H7 H     0.744204130     0.924169780     0.169958520 
H8 H     1.124886620     0.936993500    -0.119168810 
H9 H     1.616178980     0.926298490    -0.232769750 
H10 H     1.557958300     0.956378450    -0.067937320 
H11 H     1.067522580     0.967110440     0.045044120 
H12 H     1.450515370     0.979812600    -0.244719730 
H13 H     1.940768730     0.969089010    -0.357523360 
H14 H     1.881068780     0.999238250    -0.192406310 
H15 H     1.392163050     1.010017100    -0.080601900 
H16 H     1.779317080     1.022544750    -0.371497080 
H17 H     2.267964770     1.011809270    -0.482931490 
H18 H     2.205020500     1.042080230    -0.317163960 
H19 H     1.718251060     1.052882980    -0.207140680 
H20 H     2.111470780     1.065170360    -0.499628330 
H21 H     2.597965970     1.054468570    -0.609038070 
H22 H     2.528951630     1.084931560    -0.441958520 
H23 H     2.045071110     1.095709730    -0.334537500 
H24 H     2.446279880     1.107653920    -0.628962920 
H25 H     2.930229920     1.097079330    -0.735564910 
H26 H     2.851078700     1.128056360    -0.566386700 
H27 H     2.370155930     1.138678660    -0.463265720 
H28 H     2.773641140     1.150195410    -0.756281440 
H29 H     3.261472180     1.140013920    -0.863046820 
H30 H     3.078051510     1.172843110    -0.663901010 
H31 H     3.072778750     1.212210690    -0.663183330 
H32 H     3.050788920     1.251873830    -0.611450980 
H33 H     2.997953580     1.295412490    -0.645795340 
H34 H     2.825810830     1.273913250    -0.901896260 
H35 H     2.877882850     1.230003750    -0.868982480 

#END
data_-167.647_gel25_2_2669_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 29.8267
_cell_length_b 5.5079
_cell_length_c 10.64
_cell_angle_alpha 61.3032
_cell_angle_beta 114.4014
_cell_angle_gamma 134.1866
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.249734160     0.837250490     0.138804100 
C2 C     0.195261840     0.853274360     0.075915850 
C3 C     0.168458070     0.800269480     0.190304960 
C4 C     0.113980460     0.816200160     0.128499670 
C5 C     0.087204410     0.763351710     0.242848880 
C6 C     0.032884960     0.780683940     0.180786370 
C7 C     0.006031220     0.727719650     0.294995980 
C8 C    -0.048035480     0.747216110     0.232588050 
C9 C    -0.075058070     0.693470920     0.346670010 
C10 C    -0.128790410     0.715806240     0.283832120 
C11 C    -0.156106730     0.660056440     0.397881960 
C12 C    -0.209440770     0.685774640     0.334558020 
C13 C    -0.237275230     0.624847340     0.449001350 
C14 C    -0.290323750     0.653116970     0.383278770 
C15 C    -0.375943790     0.275769950     0.529250280 
C16 C    -0.450309110    -0.026162270     0.700641280 
C17 C    -0.463504200     0.039210880     0.788379390 
C18 C    -0.517752680    -0.223177300     0.854744190 
C19 C    -0.559487600    -0.555276560     0.833584700 
C20 C    -0.547407890    -0.625769820     0.747312330 
C21 C    -0.493063950    -0.363307390     0.680559390 
N1 N    -0.318357470     0.590193870     0.490559160 
N2 N    -0.394560420     0.253079690     0.637866740 
N3 N    -0.617097650    -0.835034120     0.903805980 
O1 O    -0.407725540     0.041922800     0.473151640 
O2 O    -0.650103210    -1.133032130     0.893942280 
O3 O    -0.628901950    -0.754440980     0.968416690 
H1 H     0.268009270     0.876312490     0.054875360 
H2 H     0.288750660     1.041885220     0.192937910 
H3 H     0.234704740     0.580641270     0.218511130 
H4 H     0.157466020     0.651194530     0.019585940 
H5 H     0.211136550     1.109197540    -0.006088430 
H6 H     0.206263940     1.002278840     0.246822960 
H7 H     0.152518930     0.544064700     0.272396760 
H8 H     0.076201790     0.614214450     0.071986750 
H9 H     0.129963490     1.072424640     0.046410620 
H10 H     0.125006210     0.964849010     0.299584890 
H11 H     0.071068770     0.506772550     0.324767100 
H12 H    -0.004895280     0.579423170     0.123935430 
H13 H     0.049065270     1.037409860     0.098932250 
H14 H     0.043851730     0.928187280     0.352211300 
H15 H    -0.010389030     0.470408910     0.376558570 
H16 H    -0.085798170     0.547309870     0.175098640 
H17 H    -0.031541070     1.004866050     0.151223150 
H18 H    -0.037247560     0.892233010     0.404685350 
H19 H    -0.091883160     0.435011100     0.427600220 
H20 H    -0.166489390     0.518067860     0.225326510 
H21 H    -0.111859680     0.974898540     0.203310190 
H22 H    -0.118382410     0.856173330     0.457134650 
H23 H    -0.173514520     0.399892290     0.477741220 
H24 H    -0.246950150     0.491342580     0.274513630 
H25 H    -0.191892820     0.947118240     0.255401360 
H26 H    -0.200191830     0.816988590     0.510216970 
H27 H    -0.256200760     0.361164470     0.526218680 
H28 H    -0.327910090     0.458526650     0.324165000 
H29 H    -0.273081690     0.915640210     0.306926870 
H30 H    -0.293417450     0.777437700     0.539380830 
H31 H    -0.364522670     0.462642000     0.676709990 
H32 H    -0.430697520     0.298921900     0.804309590 
H33 H    -0.528412990    -0.176390760     0.922403050 
H34 H    -0.580879590    -0.886762220     0.733269460 
H35 H    -0.482965400    -0.413319650     0.613341690 

#END
data_-167.324_gel25_2_3178_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.7712
_cell_length_b 34.0526
_cell_length_c 21.0029
_cell_angle_alpha 75.9285
_cell_angle_beta 144.0464
_cell_angle_gamma 131.9456
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.158263380     0.292871310     0.100661690 
C2 C     0.669089080     0.235001210     0.084506020 
C3 C     0.931773400     0.208898620     0.147214650 
C4 C     0.446822790     0.151050460     0.131752380 
C5 C     0.709692590     0.124979780     0.194495820 
C6 C     0.226383510     0.067326680     0.179445130 
C7 C     0.488162470     0.041168330     0.242068220 
C8 C     0.007637530    -0.016173300     0.227685180 
C9 C     0.267025720    -0.042531640     0.289923610 
C10 C    -0.209740410    -0.099461150     0.276431030 
C11 C     0.045364560    -0.126179630     0.337833330 
C12 C    -0.426816550    -0.182617430     0.325419730 
C13 C    -0.179713640    -0.210003200     0.384900920 
C14 C    -0.656720480    -0.266141820     0.371928720 
C15 C    -0.840818270    -0.349421590     0.335640050 
C16 C    -0.802479650    -0.421149960     0.347047520 
C17 C    -0.375820770    -0.427435350     0.442842580 
C18 C    -0.602427790    -0.479392840     0.392864980 
C19 C    -1.262625030    -0.525773230     0.245562000 
C20 C    -1.693157700    -0.520547760     0.148930550 
C21 C    -1.467862350    -0.468523620     0.198629730 
N1 N    -0.442265510    -0.293986700     0.425710210 
N2 N    -0.533314800    -0.367272900     0.406507080 
N3 N    -1.505729020    -0.580968590     0.191830270 
O1 O    -1.411113540    -0.380247090     0.206418510 
O2 O    -2.089006900    -0.621010730     0.061620020 
O3 O    -1.110639150    -0.583839280     0.280428830 
H1 H     0.959199470     0.310583180     0.055219100 
H2 H     1.843694170     0.340422120     0.217319750 
H3 H     1.055286460     0.272524960     0.042520280 
H4 H    -0.015930290     0.188726320    -0.032900420 
H5 H     0.765823080     0.256143170     0.140478870 
H6 H     1.617503190     0.255187240     0.264712820 
H7 H     0.834700200     0.187684550     0.091194870 
H8 H    -0.238725380     0.104790870     0.014258930 
H9 H     0.544141370     0.172310720     0.187767610 
H10 H     1.395577560     0.171256350     0.311908830 
H11 H     0.610473620     0.103546730     0.138256060 
H12 H    -0.459537730     0.021075730     0.062054900 
H13 H     0.326275030     0.088811860     0.235779840 
H14 H     1.174651720     0.087449720     0.359328260 
H15 H     0.385152930     0.019410120     0.185352490 
H16 H    -0.678911770    -0.062387040     0.110475950 
H17 H     0.112264410     0.005676580     0.284664120 
H18 H     0.954347160     0.003715340     0.406948840 
H19 H     0.157963140    -0.064758840     0.232395460 
H20 H    -0.897103990    -0.145578160     0.159502800 
H21 H    -0.097655880    -0.077095820     0.334488360 
H22 H     0.733629160    -0.080059520     0.454516900 
H23 H    -0.073129670    -0.149087680     0.279003770 
H24 H    -1.114941080    -0.228490650     0.208895100 
H25 H    -0.303192900    -0.159512490     0.385216240 
H26 H     0.507972290    -0.164601920     0.501320720 
H27 H    -0.320907100    -0.234655590     0.323203010 
H28 H    -1.341665210    -0.312073510     0.255989620 
H29 H    -0.521575410    -0.243244990     0.434274220 
H30 H     0.026970260    -0.269782750     0.532041020 
H31 H    -0.058603280    -0.338159480     0.513951250 
H32 H     0.138328690    -0.391038830     0.557542460 
H33 H    -0.279666610    -0.484755500     0.465307930 
H34 H    -2.202862280    -0.557485930     0.035236010 
H35 H    -1.794698990    -0.463720390     0.125271180 

#END
data_-167.250_gel25_2_1409_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.5713
_cell_length_b 29.2853
_cell_length_c 28.1496
_cell_angle_alpha 68.0681
_cell_angle_beta 67.2416
_cell_angle_gamma 18.1876
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.938408740     0.450623610     0.718543510 
C2 C     0.453502510     0.495939980     0.773217340 
C3 C     0.967001500     0.374319750     0.804551330 
C4 C     0.488219690     0.418475090     0.859328680 
C5 C     1.001792560     0.296870640     0.890656840 
C6 C     0.524014900     0.341025880     0.945489250 
C7 C     1.036401490     0.219573880     0.976865170 
C8 C     0.560496890     0.263675540     1.031778940 
C9 C     1.070540020     0.142490420     1.063182110 
C10 C     0.597233890     0.186497570     1.118202040 
C11 C     1.103343850     0.065724910     1.149556570 
C12 C     0.633286410     0.109590670     1.204705900 
C13 C     1.132635460    -0.010550630     1.235727170 
C14 C     0.653211740     0.035420260     1.290775040 
C15 C     0.988498510    -0.076401120     1.373584710 
C16 C     1.465378540    -0.218518910     1.448705550 
C17 C     1.876632630    -0.325690190     1.462151590 
C18 C     1.933531720    -0.363535990     1.513150930 
C19 C     1.576693020    -0.293880310     1.551331720 
C20 C     1.167460210    -0.187676540     1.538930700 
C21 C     1.109276220    -0.149449310     1.487832090 
N1 N     1.107562860    -0.076496830     1.320893340 
N2 N     1.436415600    -0.186943840     1.396385280 
N3 N     1.633658150    -0.333362860     1.605522980 
O1 O     0.543058780     0.010826800     1.397858870 
O2 O     1.374832250    -0.277871610     1.638094680 
O3 O     1.937122370    -0.419684490     1.615107090 
H1 H     0.558220460     0.539320060     0.697076900 
H2 H     1.658559740     0.356255600     0.719199320 
H3 H     0.980440920     0.420029710     0.696967980 
H4 H    -0.272360880     0.592525120     0.771478740 
H5 H     0.399376980     0.529507090     0.793519480 
H6 H     1.693877230     0.277549950     0.806286370 
H7 H     1.021046500     0.340701910     0.784276970 
H8 H    -0.238519470     0.515243360     0.857569240 
H9 H     0.434335970     0.452100860     0.879559790 
H10 H     1.729162470     0.199984720     0.892327250 
H11 H     1.053756880     0.263462120     0.870507630 
H12 H    -0.203613570     0.437987990     0.943826060 
H13 H     0.472757770     0.374345090     0.965623690 
H14 H     1.765073360     0.122419420     0.978381090 
H15 H     1.084467740     0.186627790     0.956852170 
H16 H    -0.168778870     0.361014640     1.030272900 
H17 H     0.514275200     0.296350810     1.051794260 
H18 H     1.801295420     0.044869840     1.064486790 
H19 H     1.112167440     0.110366240     1.043329990 
H20 H    -0.134551240     0.284446580     1.116909870 
H21 H     0.559189330     0.218061830     1.138097730 
H22 H     1.837123750    -0.032640080     1.150609080 
H23 H     1.134697390     0.034971240     1.129909940 
H24 H    -0.102017140     0.208490810     1.203641920 
H25 H     0.608123000     0.139344050     1.224488550 
H26 H     1.870206030    -0.110329590     1.236960290 
H27 H     1.139447770    -0.038117010     1.216796830 
H28 H    -0.077136420     0.133315650     1.289863670 
H29 H     0.645241770     0.061720490     1.311394790 
H30 H     1.480641810    -0.150348900     1.302142570 
H31 H     1.786381190    -0.253187900     1.372583220 
H32 H     2.152997140    -0.379441620     1.432132610 
H33 H     2.247225590    -0.445591530     1.523978520 
H34 H     0.897745930    -0.135856980     1.569590640 
H35 H     0.794602580    -0.067413300     1.477532570 

#END
data_-167.217_gel25_2_1014_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.8825
_cell_length_b 13.5052
_cell_length_c 32.395
_cell_angle_alpha 126.3748
_cell_angle_beta 118.869
_cell_angle_gamma 19.0021
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.852025580     0.778500120     0.803120010 
C2 C     0.715432700     0.925557140     0.776586010 
C3 C     1.005288120     0.660594710     0.719079770 
C4 C     0.871140220     0.805195790     0.692146190 
C5 C     1.160807640     0.540346780     0.634651660 
C6 C     1.025215510     0.685742830     0.607706140 
C7 C     1.314661520     0.421194000     0.550217250 
C8 C     1.176951580     0.567700470     0.523241060 
C9 C     1.466622190     0.303323600     0.465791240 
C10 C     1.326184680     0.451234360     0.438768520 
C11 C     1.617053420     0.186625630     0.381428780 
C12 C     1.473423730     0.336150450     0.354340490 
C13 C     1.768385910     0.069856740     0.297314130 
C14 C     1.617871420     0.225180620     0.270935440 
C15 C     1.730186710     0.076908320     0.178967570 
C16 C     1.986002250    -0.178036320     0.083305560 
C17 C     2.353559010    -0.492404220     0.037734330 
C18 C     2.322714870    -0.501709530    -0.010265690 
C19 C     1.920785420    -0.194165270    -0.013012750 
C20 C     1.553251980     0.119446000     0.031513200 
C21 C     1.582870060     0.129812900     0.079714550 
N1 N     1.898283770    -0.025272900     0.216809410 
N2 N     2.045855100    -0.191865260     0.130086230 
N3 N     1.885793930    -0.202058250    -0.063792400 
O1 O     1.343347800     0.372267560     0.187241620 
O2 O     1.522553450     0.067948750    -0.066165300 
O3 O     2.222445170    -0.478683060    -0.100967630 
H1 H     0.639550660     0.973003590     0.844067220 
H2 H     0.839901220     0.687069950     0.780453860 
H3 H     1.185359390     0.558730790     0.805084520 
H4 H     0.720915780     1.022283400     0.800701270 
H5 H     0.377264800     1.150353700     0.776354200 
H6 H     1.000260010     0.563432700     0.694914310 
H7 H     1.343832220     0.435559300     0.719271850 
H8 H     0.876159500     0.902348710     0.716329310 
H9 H     0.532580900     1.030225940     0.691987940 
H10 H     1.156569080     0.442612030     0.610490360 
H11 H     1.499236430     0.315652970     0.634804200 
H12 H     1.029053750     0.783773220     0.631888110 
H13 H     0.686830170     0.910313230     0.607542310 
H14 H     1.312095120     0.322213930     0.526072290 
H15 H     1.652807460     0.197199750     0.550385610 
H16 H     1.178563510     0.667384870     0.547441410 
H17 H     0.839021550     0.791299290     0.523002390 
H18 H     1.466847800     0.202269110     0.441635210 
H19 H     1.804152010     0.080592440     0.466049370 
H20 H     1.324238280     0.553551420     0.463027250 
H21 H     0.989151870     0.673140450     0.438335730 
H22 H     1.621616980     0.082365070     0.357195090 
H23 H     1.953372420    -0.033933200     0.381886080 
H24 H     1.466054920     0.442453090     0.378764810 
H25 H     1.137914220     0.555306060     0.353530130 
H26 H     1.779806680    -0.039429450     0.272477740 
H27 H     2.101322680    -0.145230020     0.298071370 
H28 H     1.612666230     0.329364010     0.294966920 
H29 H     1.287902120     0.438216390     0.268583580 
H30 H     2.220069250    -0.271857300     0.208509650 
H31 H     2.357127610    -0.426746840     0.127650150 
H32 H     2.665719900    -0.730991960     0.040234910 
H33 H     2.602481750    -0.741347840    -0.045532230 
H34 H     1.246334670     0.353242060     0.027916100 
H35 H     1.301405510     0.370514530     0.114607860 

#END
data_-167.127_gel25_14_6821_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 33.9661
_cell_length_b 4.6114
_cell_length_c 15.5891
_cell_angle_alpha 90.0
_cell_angle_beta 114.9919
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.255889390     0.722905660     1.030995830 
C2 C     0.214084260     0.901783640     0.996250030 
C3 C     0.174084580     0.721075670     0.982760010 
C4 C     0.132093660     0.898026870     0.948108530 
C5 C     0.092111420     0.717386680     0.934660690 
C6 C     0.050174340     0.894874910     0.900346140 
C7 C     0.010155090     0.714551420     0.886816310 
C8 C    -0.031699920     0.892767270     0.853032450 
C9 C    -0.071777520     0.712719420     0.839239790 
C10 C    -0.113526280     0.891845460     0.806156120 
C11 C    -0.153674180     0.711816940     0.791800250 
C12 C    -0.195301080     0.891981190     0.759553700 
C13 C    -0.235487940     0.710874930     0.743931560 
C14 C    -0.276680170     0.895433380     0.712091050 
C15 C    -0.332781370     0.543108450     0.619408960 
C16 C    -0.394109650     0.187925130     0.548426260 
C17 C    -0.428281490     0.055445090     0.562329950 
C18 C    -0.454905740    -0.146193850     0.498635570 
C19 C    -0.447463210    -0.217141810     0.419990010 
C20 C    -0.413890330    -0.088899690     0.404826930 
C21 C    -0.387128010     0.113439030     0.468531530 
N1 N    -0.315597390     0.726846410     0.695200680 
N2 N    -0.368821970     0.388763370     0.616091680 
N3 N    -0.475551000    -0.431159690     0.352183020 
O1 O    -0.318170820     0.519779980     0.560603910 
O2 O    -0.465276230    -0.514291790     0.289785940 
O3 O    -0.507718720    -0.514642910     0.361885770 
H1 H     0.283911780     0.857175770     1.040131180 
H2 H     0.262633210     0.620291110     1.099084370 
H3 H     0.253408860     0.550394330     0.980754990 
H4 H     0.208618950     1.007326200     0.929124890 
H5 H     0.217831890     1.077223330     1.046595350 
H6 H     0.179533380     0.615175020     1.049897210 
H7 H     0.170289120     0.545503450     0.932332130 
H8 H     0.126667200     1.003890810     0.880992070 
H9 H     0.135927950     1.073546000     0.998565670 
H10 H     0.097569290     0.611006800     1.001718750 
H11 H     0.088199000     0.542282360     0.884028690 
H12 H     0.044733270     1.001477980     0.833334380 
H13 H     0.054102850     1.069841150     0.951039210 
H14 H     0.015649370     0.607103630     0.953734990 
H15 H     0.006110520     0.540272630     0.835840570 
H16 H    -0.037147770     1.000739240     0.786227310 
H17 H    -0.027654170     1.066673770     0.904138000 
H18 H    -0.066262620     0.603540560     0.905904830 
H19 H    -0.075977060     0.539817840     0.787740400 
H20 H    -0.118952520     1.001956080     0.739702650 
H21 H    -0.109362280     1.064021460     0.857883120 
H22 H    -0.148193180     0.600043140     0.858031060 
H23 H    -0.158063490     0.541172180     0.739520130 
H24 H    -0.200609320     1.005224390     0.693690630 
H25 H    -0.191021170     1.061444270     0.812219450 
H26 H    -0.230557080     0.595624760     0.809228180 
H27 H    -0.240489470     0.546024570     0.689813550 
H28 H    -0.282208380     1.007091660     0.646252310 
H29 H    -0.273298380     1.060526090     0.765111540 
H30 H    -0.328555720     0.740314620     0.742398570 
H31 H    -0.378161630     0.424908830     0.668550530 
H32 H    -0.433849930     0.112013100     0.623855520 
H33 H    -0.481237530    -0.249525350     0.508524730 
H34 H    -0.409063320    -0.149191590     0.342961180 
H35 H    -0.360968040     0.214951100     0.457875730 

#END
data_-167.017_gel25_14_1459_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 33.7269
_cell_length_b 7.9067
_cell_length_c 9.1835
_cell_angle_alpha 90.0
_cell_angle_beta 63.4143
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.764032160     0.727257800     0.300893380 
C2 C     0.718855900     0.725321030     0.450854070 
C3 C     0.679899470     0.728675970     0.408088210 
C4 C     0.634548230     0.726588590     0.557250270 
C5 C     0.595606240     0.729874430     0.514488160 
C6 C     0.550278650     0.727140950     0.663778040 
C7 C     0.511297940     0.730503220     0.621243260 
C8 C     0.466006620     0.726763440     0.770676810 
C9 C     0.426978540     0.730527200     0.728419210 
C10 C     0.381733680     0.725463530     0.878019030 
C11 C     0.342672210     0.730217650     0.835996960 
C12 C     0.297478200     0.723571580     0.985775850 
C13 C     0.258487770     0.730820280     0.943566300 
C14 C     0.213657820     0.723349290     1.094995780 
C15 C     0.162006310     0.885331220     1.027259750 
C16 C     0.104562430     1.000403260     0.950569660 
C17 C     0.071897620     0.952435450     0.902953680 
C18 C     0.048304380     1.072641430     0.864741520 
C19 C     0.057301730     1.242960380     0.874011080 
C20 C     0.089430310     1.293250530     0.920803870 
C21 C     0.113152610     1.173081250     0.959247030 
N1 N     0.175920590     0.732891520     1.058068790 
N2 N     0.126795030     0.871106110     0.986899610 
N3 N     0.032434740     1.371172640     0.833450520 
O1 O     0.178566560     1.019461120     1.035901480 
O2 O     0.041470510     1.520086460     0.840702970 
O3 O     0.004018830     1.321863060     0.794552710 
H1 H     0.791221930     0.724574390     0.334885510 
H2 H     0.767826720     0.617774330     0.222826400 
H3 H     0.767970150     0.840966090     0.227721290 
H4 H     0.716313050     0.834031770     0.528685820 
H5 H     0.716221980     0.612459840     0.524022830 
H6 H     0.682429530     0.619967570     0.330088320 
H7 H     0.682490420     0.841657290     0.334928230 
H8 H     0.632041170     0.835286750     0.635199800 
H9 H     0.631997610     0.613601090     0.630329940 
H10 H     0.598159840     0.621384720     0.436250910 
H11 H     0.598079390     0.843057470     0.441758130 
H12 H     0.547735960     0.835534150     0.742098760 
H13 H     0.547820450     0.613876420     0.736402550 
H14 H     0.513918550     0.622448410     0.542448770 
H15 H     0.513641600     0.844093080     0.549180730 
H16 H     0.463418710     0.834590070     0.849658020 
H17 H     0.463660530     0.612973370     0.842513230 
H18 H     0.429668670     0.623187660     0.648773450 
H19 H     0.429172770     0.844773600     0.657380770 
H20 H     0.379107550     0.832385820     0.957987000 
H21 H     0.379496080     0.610833410     0.948667540 
H22 H     0.345401060     0.623981230     0.755164790 
H23 H     0.344684570     0.845463790     0.766541810 
H24 H     0.294883060     0.829121580     1.067068880 
H25 H     0.295338730     0.607615070     1.054652550 
H26 H     0.260753350     0.626173340     0.861825860 
H27 H     0.259886590     0.848178320     0.878280350 
H28 H     0.210850720     0.828802330     1.175724100 
H29 H     0.210599340     0.606256200     1.162583880 
H30 H     0.161423260     0.624537860     1.049698140 
H31 H     0.115643990     0.753635120     0.983283690 
H32 H     0.065099980     0.819342770     0.896029660 
H33 H     0.023156970     1.037456620     0.827960690 
H34 H     0.095535230     1.426659940     0.926684280 
H35 H     0.138157420     1.209804250     0.995752170 

#END
data_-166.830_gel25_18_12509_final 
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 47.632
_cell_length_b 10.1019
_cell_length_c 4.5792
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.105412490     0.569314230     0.376642660 
C2 C     0.081225960     0.503599830     0.541842520 
C3 C     0.060509640     0.432188230     0.340628450 
C4 C     0.036246960     0.365981130     0.503746980 
C5 C     0.015544420     0.294550330     0.302595870 
C6 C    -0.008648470     0.227975890     0.466158070 
C7 C    -0.029379050     0.156550200     0.265330950 
C8 C    -0.053463370     0.089396770     0.429472010 
C9 C    -0.074255780     0.018178760     0.228982710 
C10 C    -0.098197820    -0.049740960     0.393836390 
C11 C    -0.119097180    -0.120345590     0.193534910 
C12 C    -0.142871570    -0.189191630     0.359187290 
C13 C    -0.163955730    -0.258057730     0.158263530 
C14 C    -0.187469870    -0.326624510     0.328434040 
C15 C    -0.227339630    -0.318067280    -0.011136520 
C16 C    -0.266510880    -0.352449890    -0.369753020 
C17 C    -0.281549260    -0.450432110    -0.522170320 
C18 C    -0.303472140    -0.416889390    -0.705444660 
C19 C    -0.310551850    -0.284061390    -0.737656230 
C20 C    -0.295982540    -0.185584230    -0.589142770 
C21 C    -0.273989410    -0.218833220    -0.405118450 
N1 N    -0.208115630    -0.391212800     0.141322390 
N2 N    -0.244707640    -0.394870120    -0.189617790 
N3 N    -0.333766120    -0.247746520    -0.932021020 
O1 O    -0.229155050    -0.198217860     0.009974410 
O2 O    -0.340529840    -0.130823660    -0.943762040 
O3 O    -0.345069370    -0.336587820    -1.071715890 
H1 H     0.119887860     0.619366750     0.525396600 
H2 H     0.117467700     0.496236010     0.252553820 
H3 H     0.097579230     0.643028900     0.221629250 
H4 H     0.069901320     0.578368900     0.669313540 
H5 H     0.089671870     0.432752990     0.700556890 
H6 H     0.071827910     0.357380400     0.212784230 
H7 H     0.052030300     0.503038360     0.181782200 
H8 H     0.024941930     0.440817810     0.631560950 
H9 H     0.044748420     0.295190120     0.662553960 
H10 H     0.026856370     0.219902470     0.174308350 
H11 H     0.006983390     0.365368440     0.144219790 
H12 H    -0.019946330     0.302588720     0.594661940 
H13 H    -0.000071910     0.157119900     0.624383250 
H14 H    -0.018068700     0.082247380     0.136051950 
H15 H    -0.038047080     0.227474680     0.107825820 
H16 H    -0.064736710     0.163627880     0.559261780 
H17 H    -0.044777960     0.018313300     0.586556450 
H18 H    -0.062969740    -0.055621930     0.098082430 
H19 H    -0.083064870     0.089374930     0.072953690 
H20 H    -0.109413890     0.023934070     0.525644870 
H21 H    -0.089375990    -0.121306020     0.549030880 
H22 H    -0.107885220    -0.193480170     0.060183160 
H23 H    -0.128097030    -0.048652110     0.039936570 
H24 H    -0.153953170    -0.116220580     0.493979500 
H25 H    -0.133873330    -0.261636020     0.511387760 
H26 H    -0.153127260    -0.331069610     0.021437490 
H27 H    -0.173482470    -0.185634300     0.010762650 
H28 H    -0.198652770    -0.254152200     0.461491330 
H29 H    -0.178850740    -0.401578280     0.475554390 
H30 H    -0.207235950    -0.490187080     0.118233750 
H31 H    -0.241358000    -0.493411780    -0.190446010 
H32 H    -0.275885080    -0.553766420    -0.495805050 
H33 H    -0.315174020    -0.491167060    -0.823763840 
H34 H    -0.302060910    -0.083429420    -0.619372560 
H35 H    -0.262477960    -0.143812100    -0.288338360 

#END
data_-166.692_gel25_19_1044_final 
loop_
_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 44.6903
_cell_length_b 10.561
_cell_length_c 4.577
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.085635400     0.153697000     0.191028890 
C2 C     0.109672130     0.218847230     0.006558730 
C3 C     0.128328180     0.314326700     0.180140410 
C4 C     0.152462470     0.379944020    -0.002310260 
C5 C     0.171119290     0.475353570     0.171255520 
C6 C     0.195317090     0.540539060    -0.011262160 
C7 C     0.213986420     0.636026160     0.161924820 
C8 C     0.238282960     0.700552140    -0.020588080 
C9 C     0.256932180     0.796302740     0.152024200 
C10 C     0.281359060     0.859968590    -0.030435300 
C11 C     0.299913230     0.956283220     0.141434200 
C12 C     0.324498060     1.018935350    -0.040912230 
C13 C     0.342728700     1.116499700     0.130238850 
C14 C     0.367241170     1.177559860    -0.055870110 
C15 C     0.407028560     1.237087960     0.287857970 
C16 C     0.445878720     1.337307440     0.609260760 
C17 C     0.456456260     1.454607370     0.712173920 
C18 C     0.479766060     1.460670260     0.910059270 
C19 C     0.492745410     1.348541440     1.007076270 
C20 C     0.482650200     1.231571680     0.908348690 
C21 C     0.459276450     1.225105470     0.709951380 
N1 N     0.384629820     1.272536150     0.101221260 
N2 N     0.422304350     1.339766730     0.409971540 
N3 N     0.517509480     1.354272120     1.216749710 
O1 O     0.412743000     1.126905460     0.342855350 
O2 O     0.528853130     1.254108850     1.294240340 
O3 O     0.525440590     1.459082310     1.302398800 
H1 H     0.072689590     0.085989760     0.061948000 
H2 H     0.095639850     0.102172220     0.374036280 
H3 H     0.069979240     0.222871780     0.282259240 
H4 H     0.099130630     0.267282400    -0.178653600 
H5 H     0.124581140     0.147305710    -0.088045170 
H6 H     0.138874320     0.265956270     0.365708810 
H7 H     0.113426860     0.386025300     0.274784230 
H8 H     0.141905600     0.428269590    -0.187831170 
H9 H     0.167343690     0.308171530    -0.096890670 
H10 H     0.181626520     0.427102050     0.357149640 
H11 H     0.156257240     0.547326860     0.265266800 
H12 H     0.184816240     0.588696370    -0.197308790 
H13 H     0.210180140     0.468511160    -0.105073570 
H14 H     0.224405470     0.587985390     0.348584830 
H15 H     0.199147970     0.708361220     0.254794000 
H16 H     0.227875430     0.748357520    -0.207604220 
H17 H     0.253143650     0.628160910    -0.112938530 
H18 H     0.267227070     0.748683030     0.339912790 
H19 H     0.242101700     0.869103680     0.243013410 
H20 H     0.271083000     0.907152790    -0.218947680 
H21 H     0.296251840     0.787134800    -0.120423600 
H22 H     0.310051830     0.909434700     0.331132950 
H23 H     0.285072300     1.029689300     0.229406740 
H24 H     0.314375640     1.065020370    -0.231569560 
H25 H     0.339478870     0.945539550    -0.127200490 
H26 H     0.352907740     1.071718900     0.322210010 
H27 H     0.327987190     1.191506890     0.210775820 
H28 H     0.357230630     1.224171950    -0.244895280 
H29 H     0.382799290     1.105811150    -0.137073450 
H30 H     0.380557480     1.364614740     0.061038060 
H31 H     0.415708180     1.427146410     0.348983680 
H32 H     0.446208550     1.541577920     0.635341660 
H33 H     0.488099450     1.550125080     0.990645600 
H34 H     0.493257360     1.146411470     0.988427360 
H35 H     0.451170310     1.135286080     0.631198220 

#END
data_-166.690_gel25_2_9103_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.2152
_cell_length_b 4.1949
_cell_length_c 28.0894
_cell_angle_alpha 105.2972
_cell_angle_beta 81.4935
_cell_angle_gamma 112.4863
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.689599900     0.426954360     0.673493820 
C2 C     0.556369160     0.267968780     0.704981740 
C3 C     0.587994510     0.291408120     0.757650500 
C4 C     0.455403220     0.133432090     0.789480320 
C5 C     0.487020060     0.156999890     0.842137080 
C6 C     0.354256290     0.000097640     0.873973660 
C7 C     0.385683230     0.023287630     0.926635960 
C8 C     0.252697780    -0.131887770     0.958492110 
C9 C     0.283925160    -0.109727480     1.011135460 
C10 C     0.150667180    -0.262608930     1.043022270 
C11 C     0.181793250    -0.242519420     1.095586800 
C12 C     0.048225620    -0.392641080     1.127518830 
C13 C     0.079778830    -0.376946940     1.179817290 
C14 C    -0.055228000    -0.527057690     1.211135190 
C15 C    -0.113105650    -0.433946990     1.300564830 
C16 C    -0.139109470    -0.382814760     1.392248610 
C17 C    -0.078131290    -0.412414970     1.431880330 
C18 C    -0.134244300    -0.344694880     1.479709550 
C19 C    -0.252646280    -0.246094960     1.488271200 
C20 C    -0.314624520    -0.215131850     1.449669270 
C21 C    -0.258642180    -0.282756830     1.401657330 
N1 N    -0.027757390    -0.520404350     1.260948790 
N2 N    -0.075890290    -0.455973740     1.345204140 
N3 N    -0.312842190    -0.174265380     1.538916220 
O1 O    -0.210658300    -0.343954930     1.297009670 
O2 O    -0.420058510    -0.100189800     1.545116600 
O3 O    -0.252342110    -0.192601260     1.572154780 
H1 H     0.663976040     0.407136700     0.636137630 
H2 H     0.744953870     0.707249140     0.689926520 
H3 H     0.763987970     0.290601510     0.670272250 
H4 H     0.501295370    -0.010264010     0.687155160 
H5 H     0.482239390     0.403182540     0.706575940 
H6 H     0.643209560     0.569798390     0.775517480 
H7 H     0.662123790     0.155950150     0.756096170 
H8 H     0.400232790    -0.144882170     0.771594320 
H9 H     0.381346620     0.268993740     0.790999110 
H10 H     0.542462200     0.435228440     0.859993380 
H11 H     0.560790370     0.020707400     0.840641640 
H12 H     0.298734710    -0.278031660     0.856099860 
H13 H     0.280568970     0.136649490     0.875474010 
H14 H     0.441651890     0.301285120     0.944459740 
H15 H     0.458912840    -0.114456100     0.925160310 
H16 H     0.196551220    -0.409637930     0.940620330 
H17 H     0.179638910     0.006447730     0.960021560 
H18 H     0.340699200     0.167812580     1.028944490 
H19 H     0.356334880    -0.249741530     1.009628700 
H20 H     0.093584680    -0.539676320     1.025123320 
H21 H     0.078542860    -0.121516000     1.044671820 
H22 H     0.239693320     0.034168270     1.113435790 
H23 H     0.252940140    -0.385999370     1.093974510 
H24 H    -0.010119510    -0.668473700     1.109498410 
H25 H    -0.022520590    -0.247320440     1.129429690 
H26 H     0.138554940    -0.102445600     1.198222720 
H27 H     0.147528990    -0.528636250     1.178131610 
H28 H    -0.113131340    -0.802222570     1.193461070 
H29 H    -0.125117030    -0.378664670     1.214432840 
H30 H     0.051920970    -0.593643480     1.265313760 
H31 H     0.006853830    -0.533537980     1.343882360 
H32 H     0.014169550    -0.489498580     1.424869910 
H33 H    -0.088450760    -0.366614930     1.510451480 
H34 H    -0.406495290    -0.137909970     1.457685750 
H35 H    -0.305307040    -0.260002210     1.371309690 

#END
data_-166.633_gel25_2_2898_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.6209
_cell_length_b 25.6596
_cell_length_c 4.7446
_cell_angle_alpha 130.7176
_cell_angle_beta 92.1636
_cell_angle_gamma 45.9481
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.343382910     0.384121630    -0.049346470 
C2 C     0.387633680     0.394511890    -0.168330890 
C3 C     0.472375860     0.338699830    -0.180873760 
C4 C     0.517261250     0.348464860    -0.300211710 
C5 C     0.602008700     0.292614550    -0.312972180 
C6 C     0.647129020     0.301940560    -0.434504480 
C7 C     0.731848010     0.246200900    -0.447147310 
C8 C     0.777351150     0.254820390    -0.572074270 
C9 C     0.861884740     0.199461360    -0.583540460 
C10 C     0.907900370     0.207140930    -0.712925210 
C11 C     0.991945380     0.152630330    -0.721208320 
C12 C     1.038588120     0.159173600    -0.855917980 
C13 C     1.121329530     0.106652880    -0.855684060 
C14 C     1.167212430     0.113584900    -0.993468410 
C15 C     1.205646990     0.159460930    -0.476653640 
C16 C     1.280737480     0.158435690    -0.120564100 
C17 C     1.379964600     0.065465540    -0.296395270 
C18 C     1.376987260     0.119841170     0.097886970 
C19 C     1.273913300     0.268756720     0.675177170 
C20 C     1.174806120     0.362655440     0.858576270 
C21 C     1.177454080     0.308543060     0.464458600 
N1 N     1.244938190     0.066336180    -0.986444680 
N2 N     1.291288050     0.094590950    -0.546018410 
N3 N     1.270113730     0.327157720     1.095951010 
O1 O     1.105912800     0.286413730    -0.011447770 
O2 O     1.178991500     0.460137580     1.596435220 
O3 O     1.358436240     0.239425010     0.922361520 
H1 H     0.283223290     0.424459390    -0.043500810 
H2 H     0.412024790     0.269642320    -0.378980000 
H3 H     0.301049460     0.449737410     0.367130620 
H4 H     0.317053290     0.509610990     0.160161820 
H5 H     0.427069490     0.330955980    -0.580562100 
H6 H     0.543027360     0.223521810    -0.509300870 
H7 H     0.432960530     0.402309400     0.231710010 
H8 H     0.446585290     0.463639030     0.028227310 
H9 H     0.556625660     0.284861130    -0.712738590 
H10 H     0.672575930     0.177541060    -0.640540010 
H11 H     0.562596420     0.356431630     0.099977750 
H12 H     0.576564490     0.416982030    -0.107283900 
H13 H     0.686582840     0.238032170    -0.847666590 
H14 H     0.802233460     0.131322700    -0.772948190 
H15 H     0.692292860     0.310471630    -0.033257400 
H16 H     0.706961980     0.369626000    -0.247082330 
H17 H     0.817073440     0.190297050    -0.986541600 
H18 H     0.932030090     0.084887190    -0.906506950 
H19 H     0.822000790     0.264506180    -0.168046920 
H20 H     0.837745640     0.321579140    -0.391425280 
H21 H     0.948165990     0.141588160    -1.129585650 
H22 H     1.061814880     0.038502800    -1.039931110 
H23 H     0.951466920     0.218912000    -0.303233770 
H24 H     0.968668760     0.273080020    -0.539547730 
H25 H     1.079821400     0.091959200    -1.276164210 
H26 H     1.191561810    -0.007062410    -1.169192460 
H27 H     1.079797080     0.175633160    -0.433066520 
H28 H     1.097905230     0.226963050    -0.677411280 
H29 H     1.211119980     0.043972530    -1.417966080 
H30 H     1.328038820    -0.037969230    -1.362897200 
H31 H     1.371113350    -0.011443090    -0.951438920 
H32 H     1.459974740    -0.050518580    -0.747394230 
H33 H     1.452560380     0.049603030    -0.031576460 
H34 H     1.096257480     0.477714490     1.310337370 
H35 H     1.101478670     0.379736810     0.599047300 

#END
data_-166.585_gel25_19_1006_final 
loop_
_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 50.8466
_cell_length_b 9.2646
_cell_length_c 4.5553
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.874540820     0.712254220     0.907869050 
C2 C     0.852321850     0.639856030     1.079875800 
C3 C     0.833056610     0.557370650     0.883583790 
C4 C     0.810766640     0.484402760     1.053532590 
C5 C     0.791514440     0.401898740     0.857303370 
C6 C     0.769291840     0.328543480     1.027709580 
C7 C     0.750013640     0.246045660     0.831808680 
C8 C     0.727895760     0.172078320     1.002814950 
C9 C     0.708559040     0.089803840     0.807249410 
C10 C     0.686578370     0.015025590     0.978996230 
C11 C     0.667138980    -0.066590180     0.783599160 
C12 C     0.645320070    -0.142349890     0.956178600 
C13 C     0.625699470    -0.222098930     0.760085980 
C14 C     0.604127020    -0.297472560     0.937163520 
C15 C     0.558812430    -0.337069290     0.768758470 
C16 C     0.516162480    -0.406288580     0.529832470 
C17 C     0.505027950    -0.497790220     0.316906880 
C18 C     0.478286500    -0.496484220     0.262855460 
C19 C     0.462383950    -0.402908850     0.422752410 
C20 C     0.472962420    -0.311562340     0.634250710 
C21 C     0.499768810    -0.312580570     0.689117270 
N1 N     0.584910400    -0.372349740     0.754682810 
N2 N     0.543291960    -0.414479490     0.570309490 
N3 N     0.433999880    -0.400826230     0.366301320 
O1 O     0.550118750    -0.247978500     0.939643270 
O2 O     0.420310580    -0.322896860     0.520910330 
O3 O     0.425604070    -0.477248860     0.167394210 
H1 H     0.888008740     0.770153290     1.053216010 
H2 H     0.886041190     0.632516740     0.785659140 
H3 H     0.866746990     0.789907720     0.749114380 
H4 H     0.841501230     0.721557300     1.205318820 
H5 H     0.860680140     0.565439540     1.242135640 
H6 H     0.843871100     0.475622080     0.757768410 
H7 H     0.824666880     0.631785450     0.721194820 
H8 H     0.799964400     0.566183910     1.179314660 
H9 H     0.819176800     0.410054410     1.215876670 
H10 H     0.802321940     0.320318620     0.731034920 
H11 H     0.783048770     0.476274980     0.695397310 
H12 H     0.758497900     0.410089500     1.154195770 
H13 H     0.777772100     0.254125960     1.189464300 
H14 H     0.760817260     0.164829850     0.704526150 
H15 H     0.741448060     0.320535990     0.670783820 
H16 H     0.717127560     0.253226050     1.130610510 
H17 H     0.736477950     0.097411760     1.163423410 
H18 H     0.719336270     0.009113660     0.678314220 
H19 H     0.699861460     0.164591670     0.647708980 
H20 H     0.675868010     0.095597220     1.108843110 
H21 H     0.695288760    -0.060172550     1.137715740 
H22 H     0.677841770    -0.146591280     0.652173860 
H23 H     0.658262710     0.008746570     0.626496090 
H24 H     0.634741330    -0.062495680     1.089045980 
H25 H     0.654196890    -0.218521450     1.111915930 
H26 H     0.636039540    -0.302049640     0.625203970 
H27 H     0.616331910    -0.145954620     0.609129110 
H28 H     0.593454070    -0.218193410     1.068324080 
H29 H     0.612655310    -0.376480450     1.087966150 
H30 H     0.591378740    -0.446575790     0.610476890 
H31 H     0.552553530    -0.485694970     0.438718460 
H32 H     0.517573700    -0.570403530     0.193204340 
H33 H     0.469498770    -0.566154130     0.099907210 
H34 H     0.460019400    -0.240308730     0.754295290 
H35 H     0.508295320    -0.242544970     0.852215900 

#END
data_-166.556_gel25_2_772_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.1905
_cell_length_b 32.4008
_cell_length_c 19.0513
_cell_angle_alpha 108.1582
_cell_angle_beta 29.5612
_cell_angle_gamma 119.4844
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.444017410     0.826713130     0.367777880 
C2 C     0.823603200     0.795160860     0.265403350 
C3 C     0.389058390     0.742638760     0.349054500 
C4 C     0.763647700     0.710746210     0.247654790 
C5 C     0.329076740     0.658236160     0.331284440 
C6 C     0.703124850     0.626337540     0.229708010 
C7 C     0.269475220     0.573821670     0.313154270 
C8 C     0.642428080     0.541904570     0.211358500 
C9 C     0.210504980     0.489406890     0.294592910 
C10 C     0.581907020     0.457460630     0.192532580 
C11 C     0.152766900     0.405040200     0.275604270 
C12 C     0.522197040     0.373050560     0.173252250 
C13 C     0.097558390     0.320892830     0.256530610 
C14 C     0.475104700     0.289515500     0.152118470 
C15 C     0.007638040     0.200137490     0.184401920 
C16 C    -0.523506890     0.108518650     0.250156990 
C17 C    -0.929888140     0.068898020     0.352455600 
C18 C    -1.126146670     0.021041520     0.345135330 
C19 C    -0.915571240     0.012441270     0.234569480 
C20 C    -0.513955570     0.051031880     0.132322640 
C21 C    -0.316240350     0.099071420     0.139322520 
N1 N     0.086670650     0.239829870     0.228897240 
N2 N    -0.348531320     0.155591870     0.265451380 
N3 N    -1.121136290    -0.038234900     0.226035350 
O1 O     0.221799150     0.203565780     0.084948220 
O2 O    -0.968092400    -0.045005950     0.133409710 
O3 O    -1.434436590    -0.070925960     0.312157600 
H1 H     0.765221920     0.863962380     0.305245020 
H2 H    -0.096305600     0.810515950     0.437585780 
H3 H     0.363856950     0.829857390     0.440963660 
H4 H     1.369368450     0.812750060     0.194488780 
H5 H     0.913754730     0.793639480     0.190885600 
H6 H    -0.157538120     0.725009380     0.420150370 
H7 H     0.298906700     0.744120210     0.423613040 
H8 H     1.310145600     0.728394620     0.176584670 
H9 H     0.853685380     0.709300310     0.173133850 
H10 H    -0.218005130     0.640617400     0.402600770 
H11 H     0.240494410     0.659658220     0.405545000 
H12 H     1.250461800     0.643973800     0.158293290 
H13 H     0.791169890     0.624910760     0.155534020 
H14 H    -0.278824770     0.556235330     0.384972890 
H15 H     0.183854730     0.575222890     0.386899740 
H16 H     1.191327590     0.559538910     0.139310640 
H17 H     0.726626730     0.540450090     0.137833680 
H18 H    -0.339766270     0.471835170     0.367215210 
H19 H     0.129807050     0.490837460     0.367497730 
H20 H     1.133215350     0.475122280     0.119505890 
H21 H     0.659826790     0.455888380     0.120047940 
H22 H    -0.400415840     0.387428350     0.349411620 
H23 H     0.079964260     0.406573480     0.347157270 
H24 H     1.076957440     0.390833880     0.098818890 
H25 H     0.590200310     0.371220720     0.102383040 
H26 H    -0.459548410     0.302724640     0.331790070 
H27 H     0.043664070     0.322493090     0.324645480 
H28 H     1.025786000     0.306953880     0.078467270 
H29 H     0.529220270     0.286304350     0.083456000 
H30 H    -0.097360890     0.235569710     0.311582370 
H31 H    -0.502678910     0.157016730     0.345488150 
H32 H    -1.091713610     0.075938370     0.438301920 
H33 H    -1.437800550    -0.009692940     0.422969190 
H34 H    -0.359909010     0.042985410     0.047946080 
H35 H    -0.005229520     0.129411040     0.061016480 

#END
data_-166.539_gel25_14_1565_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 83.1607
_cell_length_b 4.0478
_cell_length_c 16.805
_cell_angle_alpha 90.0
_cell_angle_beta 23.6032
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.534426230     0.312520600     0.922406370 
C2 C     0.533448950     0.400813790     1.015327650 
C3 C     0.575334840     0.431346550     0.862202510 
C4 C     0.574696040     0.519965220     0.953595730 
C5 C     0.616569300     0.550613290     0.800504190 
C6 C     0.615878850     0.640460820     0.892065040 
C7 C     0.657726870     0.671056630     0.739195050 
C8 C     0.656970230     0.762807130     0.830940240 
C9 C     0.698788010     0.792752490     0.678370550 
C10 C     0.697950910     0.887003310     0.770324350 
C11 C     0.739738430     0.915152010     0.618090850 
C12 C     0.738813810     1.012392780     0.710255790 
C13 C     0.780594410     1.035669800     0.558188370 
C14 C     0.778966650     1.134397850     0.653405060 
C15 C     0.824945680     1.015736310     0.555554330 
C16 C     0.881415880     0.933290610     0.396386260 
C17 C     0.922731010     0.988521990     0.220553810 
C18 C     0.941605780     0.888004740     0.204080260 
C19 C     0.919093280     0.730379350     0.364678030 
C20 C     0.878228560     0.673284610     0.539878690 
C21 C     0.859192940     0.773777400     0.556976830 
N1 N     0.818433340     1.152939380     0.511808070 
N2 N     0.864780310     1.042435890     0.400399370 
N3 N     0.938933130     0.622709970     0.348150730 
O1 O     0.798432960     0.886532360     0.714787150 
O2 O     0.918128080     0.493114410     0.493911860 
O3 O     0.975232220     0.668598410     0.189236840 
H1 H     0.504162660     0.292728670     1.034875250 
H2 H     0.550606040     0.500118330     0.814817760 
H3 H     0.549594180     0.076100700     0.843901840 
H4 H     0.516321910     0.213163770     1.125584420 
H5 H     0.517236490     0.634084770     1.097103820 
H6 H     0.592513880     0.618971950     0.751686300 
H7 H     0.591579770     0.197899330     0.780345010 
H8 H     0.557511010     0.332321660     1.064098860 
H9 H     0.558438650     0.753359890     1.035442300 
H10 H     0.633788700     0.737744980     0.689744800 
H11 H     0.632802330     0.317010850     0.718962280 
H12 H     0.598629840     0.453517490     1.002954970 
H13 H     0.599659920     0.874178710     0.973492110 
H14 H     0.675031470     0.857164810     0.627885760 
H15 H     0.673898680     0.436972010     0.658283140 
H16 H     0.639592720     0.577133930     0.942560610 
H17 H     0.640856210     0.997228390     0.911519250 
H18 H     0.716249170     0.977238910     0.566145880 
H19 H     0.714826440     0.557808520     0.598548880 
H20 H     0.680357800     0.703303290     0.883102090 
H21 H     0.682043550     1.122647160     0.849472180 
H22 H     0.757464640     1.097244440     0.504458510 
H23 H     0.755531150     0.678850670     0.540073630 
H24 H     0.720864890     0.831546090     0.824773550 
H25 H     0.723265670     1.250074930     0.787105840 
H26 H     0.798920170     1.215091790     0.442345450 
H27 H     0.795847470     0.796943850     0.484541540 
H28 H     0.761327920     0.953867080     0.766627230 
H29 H     0.764474370     1.375055990     0.726142470 
H30 H     0.841104230     1.257643200     0.378482610 
H31 H     0.884290200     1.154290340     0.274798610 
H32 H     0.940058550     1.111571000     0.096039610 
H33 H     0.973306530     0.928831090     0.069878400 
H34 H     0.861682910     0.550196020     0.661615260 
H35 H     0.827554130     0.731572710     0.691633830 

#END
data_-166.522_gel25_19_5409_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 10.5562
_cell_length_b 44.19
_cell_length_c 4.6168
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.899176920     0.335276980     0.437698380 
C2 C     0.959948720     0.360541660     0.258799750 
C3 C     1.060703850     0.378275140     0.426263460 
C4 C     1.122193650     0.403584310     0.249143870 
C5 C     1.222950190     0.421303170     0.416528270 
C6 C     1.284682410     0.446530970     0.238741900 
C7 C     1.385421330     0.464283030     0.405835580 
C8 C     1.447548900     0.489382920     0.227114750 
C9 C     1.548106900     0.507210630     0.394034420 
C10 C     1.610764180     0.532142200     0.214129020 
C11 C     1.710816180     0.550104850     0.381265040 
C12 C     1.774123250     0.574836930     0.199990600 
C13 C     1.872774160     0.593044790     0.368774320 
C14 C     1.935180460     0.617554430     0.183153660 
C15 C     1.990237010     0.658108180     0.524434020 
C16 C     2.085817830     0.695996750     0.865353380 
C17 C     2.201403180     0.705991770     0.983218630 
C18 C     2.204802190     0.729467100     1.180805490 
C19 C     2.091702230     0.743207530     1.262378660 
C20 C     1.976393600     0.733703990     1.148643280 
C21 C     1.972603140     0.710174170     0.950409350 
N1 N     2.028188840     0.635570230     0.340715790 
N2 N     2.090927870     0.672191190     0.667657930 
N3 N     2.094587780     0.768102820     1.472180670 
O1 O     1.879686070     0.665218870     0.556559750 
O2 O     1.993962750     0.780367140     1.533344610 
O3 O     2.197638540     0.775204660     1.574388020 
H1 H     0.827804760     0.322972290     0.312940470 
H2 H     0.970281340     0.318912470     0.509944290 
H3 H     0.852835750     0.344385470     0.630981600 
H4 H     0.886428090     0.376217430     0.183766000 
H5 H     1.002844810     0.350910200     0.063129630 
H6 H     1.134302540     0.362601180     0.501638390 
H7 H     1.017841960     0.387940910     0.622082640 
H8 H     1.048562120     0.419244820     0.173805280 
H9 H     1.164989490     0.393896510     0.053380480 
H10 H     1.296451550     0.405636550     0.492418580 
H11 H     1.180128120     0.431059400     0.611929700 
H12 H     1.211181190     0.462183670     0.162616380 
H13 H     1.327543520     0.436755520     0.043455240 
H14 H     1.458707820     0.448619130     0.482864010 
H15 H     1.342489340     0.474165020     0.600524930 
H16 H     1.374249990     0.505010340     0.149534670 
H17 H     1.490657190     0.479473220     0.032732680 
H18 H     1.621114460     0.491572260     0.472903920 
H19 H     1.504876020     0.517265860     0.587541150 
H20 H     1.537729860     0.547711340     0.134277050 
H21 H     1.654409390     0.522053410     0.021216530 
H22 H     1.783514100     0.534541790     0.462891340 
H23 H     1.667017730     0.560402820     0.572825510 
H24 H     1.701336260     0.590270730     0.116813280 
H25 H     1.818754180     0.564502910     0.009368130 
H26 H     1.945985570     0.577858300     0.454038080 
H27 H     1.828061500     0.603986630     0.555203820 
H28 H     1.863099730     0.633062670     0.101435300 
H29 H     1.982901180     0.607492830    -0.003710380 
H30 H     2.120493750     0.630320430     0.319798310 
H31 H     2.178833340     0.664476860     0.624828750 
H32 H     2.289145280     0.695146500     0.918436660 
H33 H     2.292913400     0.737342820     1.272956040 
H34 H     1.890413120     0.744901230     1.216895200 
H35 H     1.884101450     0.702524890     0.860086970 

#END
data_-166.495_gel25_19_1048_final 
loop_
_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 4.5554
_cell_length_b 50.829
_cell_length_c 9.2676
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.594210910     0.125441360     0.712502810 
C2 C     0.422132050     0.147664810     0.640141710 
C3 C     0.618315570     0.166924400     0.557536430 
C4 C     0.448293730     0.189218770     0.484604670 
C5 C     0.644414380     0.208465320     0.401980820 
C6 C     0.473934230     0.230692280     0.328662230 
C7 C     0.669726660     0.249964850     0.246044660 
C8 C     0.498645010     0.272086990     0.172114750 
C9 C     0.694102670     0.291418140     0.089720420 
C10 C     0.522278570     0.313402960     0.014980600 
C11 C     0.717569310     0.332836870    -0.066755450 
C12 C     0.544910300     0.354659810    -0.142475560 
C13 C     0.740900600     0.374275150    -0.222346310 
C14 C     0.563743660     0.395851690    -0.297677690 
C15 C     0.731820800     0.441180500    -0.337643290 
C16 C     0.970462570     0.483839190    -0.407183590 
C17 C     1.183138240     0.494967080    -0.498832030 
C18 C     1.236960300     0.521721850    -0.497768980 
C19 C     1.077082650     0.537644570    -0.404292020 
C20 C     0.865829200     0.527072990    -0.312803840 
C21 C     0.811193050     0.500253290    -0.313578350 
N1 N     0.746130520     0.415063690    -0.372670710 
N2 N     0.930206700     0.456695310    -0.415131510 
N3 N     1.133291460     0.566042900    -0.402467140 
O1 O     0.560798300     0.449893460    -0.248694460 
O2 O     0.976855520     0.579779200    -0.325677230 
O3 O     1.333839510     0.574402750    -0.477948750 
H1 H     0.448940440     0.111977580     0.770489340 
H2 H     0.716235040     0.113926600     0.632768150 
H3 H     0.753130260     0.133241890     0.790036170 
H4 H     0.296876750     0.158499840     0.721843010 
H5 H     0.259712200     0.139300010     0.565847580 
H6 H     0.743943140     0.156095490     0.475787660 
H7 H     0.780864630     0.175320650     0.631828730 
H8 H     0.322699490     0.200035440     0.566386040 
H9 H     0.285789640     0.180802090     0.410378860 
H10 H     0.770495370     0.197643410     0.320400240 
H11 H     0.806480680     0.216937550     0.476234570 
H12 H     0.347635420     0.241500630     0.410208880 
H13 H     0.312019160     0.222205440     0.254367180 
H14 H     0.796822390     0.239146820     0.164827770 
H15 H     0.830912260     0.258537040     0.320412560 
H16 H     0.371036040     0.282869590     0.253263910 
H17 H     0.337875420     0.263498160     0.097570530 
H18 H     0.822852090     0.280626520     0.009028170 
H19 H     0.853804800     0.300122440     0.164386030 
H20 H     0.392617080     0.324127690     0.095554960 
H21 H     0.363396520     0.304685780    -0.060095530 
H22 H     0.848810280     0.322119730    -0.146760180 
H23 H     0.874835660     0.341720050     0.008459520 
H24 H     0.412226660     0.365252870    -0.062616620 
H25 H     0.389008050     0.345775980    -0.218525690 
H26 H     0.875599280     0.363920790    -0.302303330 
H27 H     0.892023790     0.383649990    -0.146322650 
H28 H     0.432765970     0.406538890    -0.218394690 
H29 H     0.412771570     0.387316120    -0.376566510 
H30 H     0.890445020     0.408579650    -0.446785210 
H31 H     1.061926100     0.447417200    -0.486213330 
H32 H     1.306827570     0.482405570    -0.571367120 
H33 H     1.399715560     0.530504690    -0.567553530 
H34 H     0.745792110     0.540031780    -0.241632750 
H35 H     0.648285750     0.491731840    -0.243430310 

#END
data_-166.455_gel25_2_9106_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.3699
_cell_length_b 9.6662
_cell_length_c 27.5406
_cell_angle_alpha 98.2711
_cell_angle_beta 106.6449
_cell_angle_gamma 84.109
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.151041980     0.811399370     0.320537860 
C2 C     1.184110320     0.668020460     0.290052300 
C3 C     1.220574060     0.677594120     0.237011260 
C4 C     1.254178630     0.534722510     0.206214820 
C5 C     1.290757520     0.544300040     0.153199620 
C6 C     1.325539350     0.401325470     0.122526920 
C7 C     1.361989980     0.410705950     0.069491390 
C8 C     1.398611520     0.267613500     0.039002290 
C9 C     1.434326790     0.276762420    -0.014094620 
C10 C     1.473372240     0.133531710    -0.044347100 
C11 C     1.507236540     0.142506560    -0.097564690 
C12 C     1.549185800    -0.000877010    -0.127542880 
C13 C     1.578313600     0.008357080    -0.180999340 
C14 C     1.621286180    -0.136105960    -0.210197990 
C15 C     1.412229860    -0.181841820    -0.303401790 
C16 C     1.277203050    -0.203159870    -0.398980410 
C17 C     1.309693170    -0.132586360    -0.438319290 
C18 C     1.133598180    -0.166751210    -0.488284910 
C19 C     0.922220770    -0.272588230    -0.499309420 
C20 C     0.886302690    -0.343736410    -0.461042790 
C21 C     1.062517730    -0.309792410    -0.410893430 
N1 N     1.644335810    -0.130132410    -0.261637810 
N2 N     1.463695320    -0.162106400    -0.349679540 
N3 N     0.734337750    -0.309266360    -0.552228310 
O1 O     1.185905830    -0.240211070    -0.300216670 
O2 O     0.548544410    -0.402229710    -0.560731830 
O3 O     0.774055830    -0.244684220    -0.584930460 
H1 H     1.125815350     0.801503450     0.358228270 
H2 H     1.360817440     0.870939760     0.326091340 
H3 H     0.940981210     0.873615120     0.300653530 
H4 H     0.974574730     0.609397960     0.286036920 
H5 H     1.391293500     0.606621230     0.311380760 
H6 H     1.430134860     0.736338970     0.240985660 
H7 H     1.013206770     0.738963970     0.215619070 
H8 H     1.044619440     0.476030250     0.202261240 
H9 H     1.461525850     0.473439020     0.227643340 
H10 H     1.499908360     0.603248940     0.157140000 
H11 H     1.083084190     0.605271820     0.131709420 
H12 H     1.116550610     0.342315870     0.118623560 
H13 H     1.533361690     0.340442010     0.144028410 
H14 H     1.570314140     0.470138760     0.073375060 
H15 H     1.153612860     0.471094760     0.047901250 
H16 H     1.190664790     0.208049570     0.035212660 
H17 H     1.607389900     0.207392340     0.060578810 
H18 H     1.641324920     0.336916030    -0.010342460 
H19 H     1.224760570     0.336287550    -0.035783600 
H20 H     1.267062080     0.073155780    -0.047925210 
H21 H     1.683741380     0.074270900    -0.022723470 
H22 H     1.712244440     0.203632570    -0.094077260 
H23 H     1.295812100     0.200725750    -0.119346420 
H24 H     1.345288610    -0.062298030    -0.130720830 
H25 H     1.762128330    -0.058746150    -0.105915760 
H26 H     1.780885090     0.069950270    -0.178386400 
H27 H     1.363106800     0.063040970    -0.203123370 
H28 H     1.417837340    -0.197221440    -0.213701410 
H29 H     1.837400550    -0.193567660    -0.189721140 
H30 H     1.828025090    -0.082479860    -0.265762940 
H31 H     1.659158000    -0.112343900    -0.347865560 
H32 H     1.475041600    -0.050178260    -0.429381120 
H33 H     1.156258410    -0.113324790    -0.518827560 
H34 H     0.719922940    -0.425380700    -0.471001050 
H35 H     1.037714650    -0.363855130    -0.380770200 

#END
data_-166.449_gel25_2_2766_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.188
_cell_length_b 9.3889
_cell_length_c 33.3113
_cell_angle_alpha 109.4708
_cell_angle_beta 62.2722
_cell_angle_gamma 89.0268
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.417641490     0.524671330     0.827247620 
C2 C    -0.392462340     0.358920030     0.795643320 
C3 C    -0.290468500     0.337110620     0.743172750 
C4 C    -0.264162800     0.171648870     0.711229030 
C5 C    -0.162057730     0.149841400     0.658770610 
C6 C    -0.134513860    -0.015816580     0.626821750 
C7 C    -0.032603490    -0.037818250     0.574357260 
C8 C    -0.003100640    -0.203744010     0.542391420 
C9 C     0.097924560    -0.225916410     0.489944370 
C10 C     0.130019430    -0.392180260     0.457951330 
C11 C     0.228912570    -0.414348990     0.405579840 
C12 C     0.264126400    -0.581009530     0.373545770 
C13 C     0.357717020    -0.602415780     0.321433070 
C14 C     0.392985400    -0.769915700     0.290011360 
C15 C     0.737183820    -0.915958040     0.200698830 
C16 C     1.010692320    -1.033473090     0.109109880 
C17 C     1.013848610    -1.009291750     0.069460110 
C18 C     1.243500530    -1.111738890     0.021632470 
C19 C     1.473340940    -1.240043890     0.013091040 
C20 C     1.474835810    -1.266219610     0.051711520 
C21 C     1.244983890    -1.163731030     0.099722500 
N1 N     0.476184460    -0.792829580     0.240362910 
N2 N     0.770687460    -0.924561200     0.156150280 
N3 N     1.717384210    -1.349314650    -0.037555760 
O1 O     0.922786930    -1.007482130     0.204159000 
O2 O     1.947224400    -1.450735220    -0.044495820 
O3 O     1.677176660    -1.332852070    -0.070054610 
H1 H    -0.490297330     0.536929300     0.864458940 
H2 H    -0.154708170     0.560698440     0.811268820 
H3 H    -0.626777080     0.605448850     0.830252380 
H4 H    -0.656425430     0.324573410     0.813014500 
H5 H    -0.188000200     0.280079760     0.794259060 
H6 H    -0.026393190     0.371557860     0.725761490 
H7 H    -0.495092440     0.415912840     0.744516900 
H8 H    -0.528241070     0.137265490     0.728659340 
H9 H    -0.059572980     0.092955580     0.709920430 
H10 H     0.101630960     0.184532860     0.641369740 
H11 H    -0.367071190     0.228228690     0.660054890 
H12 H    -0.398067950    -0.050572350     0.644240200 
H13 H     0.070693470    -0.094127690     0.625532930 
H14 H     0.230316450    -0.002554530     0.556988430 
H15 H    -0.238537110     0.040016800     0.575619770 
H16 H    -0.265712080    -0.239143100     0.559808500 
H17 H     0.203378600    -0.281467630     0.541076130 
H18 H     0.359636050    -0.189811660     0.472589470 
H19 H    -0.109598080    -0.148855510     0.491234670 
H20 H    -0.131127100    -0.428513440     0.475396580 
H21 H     0.338650850    -0.469109920     0.456520230 
H22 H     0.488845600    -0.377127470     0.388183750 
H23 H     0.018856210    -0.338422140     0.406970440 
H24 H     0.005096200    -0.618520340     0.391114060 
H25 H     0.476263510    -0.656856370     0.371860190 
H26 H     0.615816630    -0.564841740     0.303479030 
H27 H     0.142382100    -0.529768110     0.322885260 
H28 H     0.134927620    -0.807338350     0.307235350 
H29 H     0.610231870    -0.846343240     0.286947770 
H30 H     0.327961290    -0.719547630     0.236076710 
H31 H     0.602806400    -0.842569610     0.157547180 
H32 H     0.833691460    -0.908951330     0.076454420 
H33 H     1.248415400    -1.094511110    -0.009124340 
H34 H     1.657017710    -1.367080650     0.043710880 
H35 H     1.242625550    -1.182218300     0.130084760 

#END
data_-166.372_gel25_14_1263_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.1298
_cell_length_b 51.4639
_cell_length_c 7.6384
_cell_angle_alpha 90.0
_cell_angle_beta 143.2266
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.918926910     0.155222630     0.600628870 
C2 C     0.923266080     0.134025490     0.464414480 
C3 C     0.726518500     0.113245260     0.303212320 
C4 C     0.729103010     0.091961080     0.165853560 
C5 C     0.532353140     0.071193980     0.004609060 
C6 C     0.534601480     0.049976720    -0.133556400 
C7 C     0.338042950     0.029186220    -0.294775020 
C8 C     0.339699420     0.008072210    -0.434215650 
C9 C     0.143649840    -0.012772300    -0.594955860 
C10 C     0.144495820    -0.033751400    -0.736085750 
C11 C    -0.050513480    -0.054691770    -0.895450120 
C12 C    -0.050677610    -0.075512250    -1.038623450 
C13 C    -0.243404020    -0.096623950    -1.194142990 
C14 C    -0.240950190    -0.117169680    -1.336590600 
C15 C    -0.350698170    -0.163292160    -1.416169640 
C16 C    -0.536096940    -0.207469380    -1.551674470 
C17 C    -0.741566350    -0.220163700    -1.677647270 
C18 C    -0.749515260    -0.246943420    -1.673337060 
C19 C    -0.550409830    -0.261311660    -1.541977520 
C20 C    -0.345484270    -0.249176570    -1.416188130 
C21 C    -0.336852790    -0.222326170    -1.420127120 
N1 N    -0.420542030    -0.137763350    -1.482280280 
N2 N    -0.543158190    -0.180417700    -1.565535940 
N3 N    -0.557471460    -0.289729560    -1.536295150 
O1 O    -0.141830280    -0.170231380    -1.246020180 
O2 O    -0.375015170    -0.301806070    -1.407159600 
O3 O    -0.745738080    -0.299767880    -1.661180100 
H1 H     1.060877310     0.169804680     0.713873170 
H2 H     0.742340470     0.165241730     0.433510650 
H3 H     0.948671240     0.146987630     0.759471190 
H4 H     1.103661370     0.124709320     0.635269870 
H5 H     0.899258040     0.142859660     0.311935310 
H6 H     0.545876190     0.122552630     0.132260150 
H7 H     0.750480540     0.104379260     0.455699310 
H8 H     0.909764050     0.082665740     0.336866550 
H9 H     0.705193880     0.100847310     0.013492620 
H10 H     0.351713900     0.080492540    -0.166003430 
H11 H     0.556558050     0.062256150     0.157052470 
H12 H     0.715295370     0.040692720     0.036983730 
H13 H     0.510254910     0.058927660    -0.286090570 
H14 H     0.157385450     0.038476570    -0.464657750 
H15 H     0.362912890     0.020156550    -0.142053000 
H16 H     0.520499800    -0.001180290    -0.264480030 
H17 H     0.314371490     0.017114390    -0.587304890 
H18 H    -0.037115380    -0.003515550    -0.763779140 
H19 H     0.169757070    -0.021920310    -0.441565600 
H20 H     0.325515540    -0.042937030    -0.567520520 
H21 H     0.117414630    -0.024598760    -0.890319380 
H22 H    -0.231555870    -0.045520420    -1.062871740 
H23 H    -0.022319180    -0.063996220    -0.740855320 
H24 H     0.130809600    -0.084552850    -0.871534940 
H25 H    -0.080682860    -0.066221490    -1.194921270 
H26 H    -0.425874040    -0.087832240    -1.361351100 
H27 H    -0.210694780    -0.106366570    -1.037662240 
H28 H    -0.061032270    -0.126317890    -1.170644930 
H29 H    -0.277019280    -0.108272390    -1.498538830 
H30 H    -0.595000640    -0.132761020    -1.624083800 
H31 H    -0.709018610    -0.172550470    -1.701393560 
H32 H    -0.896004460    -0.208808660    -1.779583350 
H33 H    -0.906135890    -0.256921060    -1.769179130 
H34 H    -0.194193740    -0.260952590    -1.316101810 
H35 H    -0.179549950    -0.212604690    -1.323739020 

#END
data_-166.353_gel25_4_7957_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 27.9572
_cell_length_b 4.5904
_cell_length_c 9.2361
_cell_angle_alpha 90.0
_cell_angle_beta 65.8394
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.754240620     0.084612620     0.086685520 
C2 C     0.793871190    -0.091905740     0.125659130 
C3 C     0.837166530     0.095990290     0.138718190 
C4 C     0.876991750    -0.078452720     0.177846430 
C5 C     0.920259810     0.109409720     0.190961830 
C6 C     0.959941580    -0.065234720     0.230683010 
C7 C     1.003252490     0.122266770     0.243769280 
C8 C     1.042714140    -0.052579970     0.284409130 
C9 C     1.086131180     0.134426980     0.297176810 
C10 C     1.125305620    -0.040637580     0.339023820 
C11 C     1.168918850     0.145815440     0.350921070 
C12 C     1.207755840    -0.029458000     0.394211560 
C13 C     1.251738680     0.156733760     0.403764020 
C14 C     1.289972790    -0.022633470     0.447777040 
C15 C     1.383554190     0.096340680     0.352225310 
C16 C     1.473717360     0.294121780     0.287074140 
C17 C     1.501736170     0.496510340     0.336647550 
C18 C     1.555686930     0.515998200     0.260306260 
C19 C     1.582168590     0.331662030     0.132884610 
C20 C     1.555281170     0.129990780     0.081888220 
C21 C     1.501180200     0.109760730     0.158161420 
N1 N     1.332794240     0.149344850     0.455065890 
N2 N     1.419401210     0.288995060     0.370585070 
N3 N     1.639401680     0.351389660     0.051214910 
O1 O     1.395946660    -0.101083950     0.255748230 
O2 O     1.661910580     0.176131790    -0.055113320 
O3 O     1.661434400     0.542374610     0.094091680 
H1 H     0.723764380    -0.054680350     0.078268500 
H2 H     0.734938020     0.248678250     0.178037740 
H3 H     0.773455270     0.198908350    -0.026540360 
H4 H     0.811743890    -0.258701220     0.034348900 
H5 H     0.773443210    -0.209818370     0.237433980 
H6 H     0.819315640     0.263152580     0.230017290 
H7 H     0.857659870     0.213978550     0.026856010 
H8 H     0.894819250    -0.245574680     0.086540190 
H9 H     0.856459080    -0.196388190     0.289686030 
H10 H     0.902433830     0.276940810     0.282025990 
H11 H     0.940890660     0.226823830     0.079015010 
H12 H     0.977735350    -0.232943110     0.139709580 
H13 H     0.939285990    -0.182465020     0.342687190 
H14 H     0.985459080     0.290646370     0.334347890 
H15 H     1.024057420     0.238630630     0.131577480 
H16 H     1.060424710    -0.221376060     0.194040470 
H17 H     1.021887680    -0.168453690     0.396765090 
H18 H     1.068430670     0.304181180     0.386983880 
H19 H     1.107157460     0.249042660     0.184554040 
H20 H     1.142851170    -0.211126520     0.249596720 
H21 H     1.104276430    -0.154296780     0.451985230 
H22 H     1.151427040     0.317621440     0.439585320 
H23 H     1.190233320     0.257600100     0.237620690 
H24 H     1.224966360    -0.202411280     0.306151330 
H25 H     1.186477910    -0.139631580     0.508176290 
H26 H     1.235050970     0.331290740     0.491123590 
H27 H     1.273861880     0.261514850     0.289226900 
H28 H     1.307414720    -0.193885950     0.359862920 
H29 H     1.269517760    -0.127603900     0.563140340 
H30 H     1.324037560     0.314690540     0.533235350 
H31 H     1.404824050     0.444692400     0.454265250 
H32 H     1.480772590     0.639441780     0.436100400 
H33 H     1.577649960     0.670521190     0.297173040 
H34 H     1.577129500    -0.009738460    -0.017479830 
H35 H     1.479723900    -0.045265810     0.120234610 

#END
data_-166.249_gel25_2_126_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.0715
_cell_length_b 20.1695
_cell_length_c 25.8703
_cell_angle_alpha 27.4288
_cell_angle_beta 125.0825
_cell_angle_gamma 106.0362
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.887107360     0.165870630     0.102872150 
C2 C     0.735080820     0.250532800    -0.031548290 
C3 C     0.951921780     0.180934360     0.005646440 
C4 C     0.802072250     0.264636440    -0.127979130 
C5 C     1.018848620     0.194999890    -0.090754630 
C6 C     0.868579950     0.278322260    -0.224185300 
C7 C     1.085036580     0.208904090    -0.187202830 
C8 C     0.934228930     0.291587330    -0.320279860 
C9 C     1.150335360     0.222678830    -0.283740660 
C10 C     0.998868640     0.304500710    -0.416331880 
C11 C     1.214737160     0.236544400    -0.380481410 
C12 C     1.062538040     0.317315660    -0.512474150 
C13 C     1.278864820     0.251235380    -0.477653420 
C14 C     1.122013650     0.333095760    -0.610742940 
C15 C     1.451741330     0.108737120    -0.470433270 
C16 C     1.791400260    -0.076534950    -0.362923710 
C17 C     1.965610950    -0.079023510    -0.372332270 
C18 C     2.134125170    -0.226623680    -0.276915870 
C19 C     2.129453010    -0.373868060    -0.170609620 
C20 C     1.958968020    -0.374354030    -0.159285220 
C21 C     1.789732930    -0.226606410    -0.254745740 
N1 N     1.323785360     0.274478990    -0.581803830 
N2 N     1.628169450     0.077651930    -0.463450840 
N3 N     2.307421960    -0.530825040    -0.069165120 
O1 O     1.416394000    -0.000605850    -0.385308950 
O2 O     2.295237000    -0.657167730     0.021262170 
O3 O     2.458210780    -0.526501100    -0.080761960 
H1 H     0.727356430     0.217706460     0.073331370 
H2 H     1.018072190     0.016386190     0.226031410 
H3 H     1.036091030     0.196980720     0.114339010 
H4 H     0.600312200     0.400357480    -0.154128590 
H5 H     0.581856380     0.221288100    -0.043424500 
H6 H     1.087072720     0.030956570     0.128377630 
H7 H     1.105287220     0.210241930     0.017457140 
H8 H     0.666944770     0.414584420    -0.250659980 
H9 H     0.648733340     0.235292680    -0.139714440 
H10 H     1.154427820     0.045014290     0.032085880 
H11 H     1.171765430     0.224724680    -0.079428990 
H12 H     0.732783580     0.428312760    -0.347054920 
H13 H     0.715815840     0.248456950    -0.235376460 
H14 H     1.221571950     0.058848980    -0.064067980 
H15 H     1.237090390     0.239399720    -0.176675470 
H16 H     0.797178520     0.441651320    -0.443473930 
H17 H     0.782614110     0.260738730    -0.330506630 
H18 H     1.288447560     0.072527530    -0.160180490 
H19 H     1.300904890     0.254427930    -0.274453800 
H20 H     0.859839370     0.454655740    -0.539982980 
H21 H     0.849182190     0.272076500    -0.425081730 
H22 H     1.355254750     0.086289470    -0.256379300 
H23 H     1.362845680     0.270264540    -0.373105250 
H24 H     0.920556500     0.467543910    -0.636663400 
H25 H     0.915931100     0.282424840    -0.518985590 
H26 H     1.422964780     0.101036300    -0.353492500 
H27 H     1.420876470     0.289610710    -0.475057880 
H28 H     0.981867420     0.482571520    -0.734374380 
H29 H     0.980932190     0.295364530    -0.615539830 
H30 H     1.358089650     0.361390800    -0.650069350 
H31 H     1.641822920     0.177691530    -0.539607100 
H32 H     1.967916880     0.036382740    -0.455576680 
H33 H     2.268704470    -0.230168600    -0.283048270 
H34 H     1.960724010    -0.491068930    -0.075360290 
H35 H     1.656389870    -0.224713860    -0.247513260 

#END
data_-166.237_gel25_2_5718_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.1277
_cell_length_b 5.2842
_cell_length_c 38.1123
_cell_angle_alpha 67.8087
_cell_angle_beta 50.4864
_cell_angle_gamma 91.4244
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.021636350     0.355111790     0.743716160 
C2 C     0.000393330     0.536451690     0.705534820 
C3 C     0.109502800     0.472189170     0.660736060 
C4 C     0.088979300     0.652237830     0.622344180 
C5 C     0.197975590     0.587899970     0.577573280 
C6 C     0.176542380     0.767332050     0.539329330 
C7 C     0.285544290     0.703375550     0.494518160 
C8 C     0.262734480     0.881774100     0.456500420 
C9 C     0.372112910     0.818660700     0.411585330 
C10 C     0.347510420     0.995669160     0.373862430 
C11 C     0.457973350     0.934070430     0.328751190 
C12 C     0.431251040     1.109389990     0.291374480 
C13 C     0.544698050     1.050625290     0.245884550 
C14 C     0.515122820     1.227220910     0.209147060 
C15 C     0.843474320     1.361893770     0.117182030 
C16 C     1.139413520     1.414585570     0.027743540 
C17 C     1.177371710     1.294218820    -0.002941650 
C18 C     1.383536830     1.417637320    -0.055046030 
C19 C     1.554406280     1.664243680    -0.076967420 
C20 C     1.520630320     1.786897630    -0.047383270 
C21 C     1.314104850     1.663790110     0.004876290 
N1 N     0.625180450     1.178617640     0.164921750 
N2 N     0.926705990     1.276436630     0.079932900 
N3 N     1.773667920     1.796112830    -0.132205910 
O1 O     0.952256630     1.578778190     0.108243310 
O2 O     1.919828660     2.015351130    -0.150635710 
O3 O     1.798063000     1.679161600    -0.156768820 
H1 H    -0.057849860     0.405005970     0.775308670 
H2 H    -0.061741910     0.119125750     0.762188330 
H3 H     0.201909190     0.399333170     0.723074180 
H4 H     0.080604660     0.771566030     0.688517270 
H5 H    -0.181370230     0.493666880     0.727414720 
H6 H     0.029437480     0.236852140     0.677728860 
H7 H     0.291486680     0.515119620     0.638789690 
H8 H     0.169023640     0.887503030     0.605374480 
H9 H    -0.093032920     0.609206380     0.644329480 
H10 H     0.118294440     0.352525540     0.594537210 
H11 H     0.380124340     0.631608140     0.555493150 
H12 H     0.256028020     1.002701490     0.522399460 
H13 H    -0.005658300     0.723389440     0.561433080 
H14 H     0.206648470     0.467820710     0.511440730 
H15 H     0.467958510     0.748422480     0.472270640 
H16 H     0.341162360     1.117305300     0.439665040 
H17 H     0.080244620     0.836182910     0.478766430 
H18 H     0.294540860     0.582882510     0.428400730 
H19 H     0.554878500     0.865816420     0.389127640 
H20 H     0.424232200     1.231380050     0.357209710 
H21 H     0.164643660     0.947515560     0.396317100 
H22 H     0.382485410     0.698093330     0.345336490 
H23 H     0.641169270     0.984482840     0.306023670 
H24 H     0.505334360     1.345173920     0.275082690 
H25 H     0.247856620     1.057304830     0.314055750 
H26 H     0.472646020     0.815257530     0.261636780 
H27 H     0.728662420     1.108933380     0.222395410 
H28 H     0.589896060     1.462076330     0.192610740 
H29 H     0.333043350     1.171760190     0.230969210 
H30 H     0.540540690     1.001250720     0.170857430 
H31 H     0.821937940     1.092747700     0.091589050 
H32 H     1.043207700     1.101875090     0.014470420 
H33 H     1.414841880     1.327252300    -0.079015580 
H34 H     1.657139930     1.978499890    -0.065704120 
H35 H     1.285004260     1.755996480     0.028371200 

#END
data_-166.210_gel25_2_8596_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.6608
_cell_length_b 7.9484
_cell_length_c 21.7767
_cell_angle_alpha 73.8694
_cell_angle_beta 97.1568
_cell_angle_gamma 144.9015
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.233494940     0.324959030     0.273206360 
C2 C     0.253057220     0.529667580     0.223729800 
C3 C     0.069602600     0.349648700     0.190101980 
C4 C     0.087542850     0.552259090     0.140556720 
C5 C    -0.095892070     0.372269640     0.106960770 
C6 C    -0.078043360     0.575085460     0.057607060 
C7 C    -0.261305900     0.395490650     0.023941220 
C8 C    -0.243667130     0.598509920    -0.025111350 
C9 C    -0.426565400     0.419451250    -0.058947390 
C10 C    -0.409233900     0.622688020    -0.107603510 
C11 C    -0.591473310     0.444217490    -0.141756690 
C12 C    -0.574548510     0.647662330    -0.189942010 
C13 C    -0.755512120     0.469416970    -0.224706130 
C14 C    -0.735796260     0.677000330    -0.272434480 
C15 C    -0.914418930     0.439998160    -0.359179520 
C16 C    -1.146770120     0.163503720    -0.437860080 
C17 C    -1.337149120    -0.012278630    -0.452617330 
C18 C    -1.404406000    -0.127963410    -0.504429100 
C19 C    -1.280658190    -0.068039750    -0.542118010 
C20 C    -1.091951280     0.105156450    -0.528431630 
C21 C    -1.023964420     0.221605720    -0.476523350 
N1 N    -0.905048710     0.513091760    -0.307014460 
N2 N    -1.090750140     0.271196700    -0.384773450 
N3 N    -1.351156730    -0.190373880    -0.597114720 
O1 O    -0.780915910     0.517648460    -0.381152250 
O2 O    -1.237088840    -0.128281010    -0.630288100 
O3 O    -1.520366730    -0.347933750    -0.606713610 
H1 H     0.366250540     0.459149470     0.296520190 
H2 H     0.099686310     0.152110980     0.311508490 
H3 H     0.217887490     0.202630190     0.249904920 
H4 H     0.390529880     0.704837660     0.186788660 
H5 H     0.273595520     0.655213950     0.247979730 
H6 H    -0.068111280     0.174099660     0.227041090 
H7 H     0.048986340     0.224040910     0.165779530 
H8 H     0.225271820     0.727755910     0.103644330 
H9 H     0.108200880     0.677794040     0.164922280 
H10 H    -0.233694680     0.196322210     0.143875380 
H11 H    -0.116307780     0.247313510     0.082450020 
H12 H     0.059846960     0.751214670     0.020723840 
H13 H    -0.057741240     0.699842980     0.082160160 
H14 H    -0.399315540     0.218621560     0.060830560 
H15 H    -0.281178570     0.271688890    -0.000839240 
H16 H    -0.105438770     0.775802980    -0.061919570 
H17 H    -0.224169810     0.721800380    -0.000264290 
H18 H    -0.564979340     0.241105940    -0.022140410 
H19 H    -0.445418440     0.297542340    -0.084105980 
H20 H    -0.270428080     0.801778610    -0.144257170 
H21 H    -0.391182970     0.743615970    -0.082354990 
H22 H    -0.730598630     0.263696760    -0.105146440 
H23 H    -0.608587540     0.325348130    -0.167451100 
H24 H    -0.434761770     0.829332330    -0.226270080 
H25 H    -0.558911930     0.764903330    -0.164132170 
H26 H    -0.896513080     0.286203020    -0.188898130 
H27 H    -0.768774500     0.358140900    -0.251790210 
H28 H    -0.597456900     0.856980500    -0.308893720 
H29 H    -0.725427010     0.789195520    -0.247066390 
H30 H    -1.018405460     0.444845800    -0.290194270 
H31 H    -1.191421260     0.219280430    -0.362731520 
H32 H    -1.432680710    -0.057934850    -0.422967890 
H33 H    -1.550276990    -0.263330650    -0.516248650 
H34 H    -0.999852950     0.147180160    -0.558748470 
H35 H    -0.878161530     0.356281610    -0.465231150 

#END
data_-165.831_gel25_2_3934_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.3394
_cell_length_b 10.4264
_cell_length_c 4.6683
_cell_angle_alpha 83.0954
_cell_angle_beta 84.4474
_cell_angle_gamma 62.551
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.157921170     1.047106710     0.455281900 
C2 C     0.206965880     1.049996410     0.617405590 
C3 C     0.245812560     1.105556680     0.424664550 
C4 C     0.294979640     1.109028600     0.584827150 
C5 C     0.333796810     1.164626170     0.392162710 
C6 C     0.382802580     1.168542010     0.552907560 
C7 C     0.421681420     1.224047300     0.360539090 
C8 C     0.470435120     1.228673580     0.522082670 
C9 C     0.509456500     1.283821700     0.329945620 
C10 C     0.557879190     1.289391590     0.492492910 
C11 C     0.597156310     1.343712930     0.300299990 
C12 C     0.645187580     1.350422510     0.463996050 
C13 C     0.684931930     1.402744810     0.270598100 
C14 C     0.732460180     1.409150520     0.438829710 
C15 C     0.812626210     1.367962190     0.065963130 
C16 C     0.889678670     1.372425760    -0.310207440 
C17 C     0.919046120     1.454600670    -0.426383490 
C18 C     0.964305790     1.403147570    -0.636817310 
C19 C     0.980615470     1.268077820    -0.733128940 
C20 C     0.952213890     1.185008230    -0.621339170 
C21 C     0.906815370     1.236225560    -0.410252900 
N1 N     0.771581470     1.456483130     0.258128990 
N2 N     0.844539020     1.432415950    -0.098946890 
N3 N     1.028548250     1.212891350    -0.956597690 
O1 O     0.820629840     1.245008410     0.044150950 
O2 O     1.041429650     1.094442120    -1.039797980 
O3 O     1.052972930     1.288580740    -1.047372320 
H1 H     0.130842850     1.007225760     0.597905950 
H2 H     0.128173450     1.155640300     0.361837980 
H3 H     0.176809230     0.976624140     0.278215720 
H4 H     0.235278020     0.940739270     0.714230410 
H5 H     0.186948690     1.118333070     0.797766770 
H6 H     0.217509370     1.214882160     0.327480030 
H7 H     0.265899450     1.037170290     0.244149520 
H8 H     0.323256090     0.999701920     0.681983760 
H9 H     0.274848650     1.177400920     0.765303680 
H10 H     0.305511310     1.273830100     0.294496860 
H11 H     0.354057690     1.096070230     0.212058580 
H12 H     0.411058260     1.059374710     0.650804690 
H13 H     0.362506100     1.237180760     0.732885060 
H14 H     0.393408530     1.333014900     0.261808970 
H15 H     0.442179040     1.155093370     0.181183430 
H16 H     0.498630260     1.119788300     0.621358500 
H17 H     0.449890340     1.297864210     0.701081140 
H18 H     0.481247020     1.392424980     0.229476350 
H19 H     0.530274790     1.214175820     0.151862730 
H20 H     0.585941750     1.180940440     0.593935000 
H21 H     0.537010650     1.359520520     0.669866040 
H22 H     0.569116980     1.451789870     0.197199280 
H23 H     0.618417500     1.272953800     0.124329130 
H24 H     0.672954740     1.242586650     0.568643910 
H25 H     0.623884300     1.422081230     0.638797170 
H26 H     0.657681790     1.510384530     0.163789170 
H27 H     0.707381570     1.329619900     0.100029170 
H28 H     0.760404860     1.301818540     0.541839500 
H29 H     0.711800970     1.483178080     0.609055610 
H30 H     0.766208530     1.557560060     0.270025150 
H31 H     0.834246490     1.534946870    -0.063086810 
H32 H     0.906037720     1.559822000    -0.350064020 
H33 H     0.987183600     1.465205030    -0.727822070 
H34 H     0.966052220     1.080575510    -0.701213910 
H35 H     0.884336590     1.173289260    -0.321226530 

#END
data_-165.420_gel25_2_6755_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.7212
_cell_length_b 30.3012
_cell_length_c 6.7755
_cell_angle_alpha 125.5282
_cell_angle_beta 76.5068
_cell_angle_gamma 101.3372
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.302678660     0.238506570     0.833029600 
C2 C     0.229419820     0.261183800     0.713289650 
C3 C     0.296052840     0.321539570     0.825916190 
C4 C     0.223734990     0.344616270     0.707262610 
C5 C     0.290420930     0.404946800     0.819795480 
C6 C     0.218629610     0.427908730     0.700314960 
C7 C     0.285096940     0.488242090     0.812700920 
C8 C     0.214169640     0.511039030     0.692001280 
C9 C     0.280060920     0.571401990     0.804511670 
C10 C     0.210289360     0.593988810     0.682237790 
C11 C     0.275032730     0.654422760     0.795482650 
C12 C     0.206662370     0.676769060     0.671358100 
C13 C     0.268980910     0.737365690     0.787183340 
C14 C     0.199804480     0.758787620     0.659692090 
C15 C     0.105828640     0.852802950     0.889597940 
C16 C     0.077009030     0.953297580     1.124521180 
C17 C     0.193114800     1.003628560     1.214592960 
C18 C     0.098226010     1.051642620     1.346681860 
C19 C    -0.115114520     1.049601690     1.389833410 
C20 C    -0.232913220     1.000321480     1.302531620 
C21 C    -0.138316990     0.952086340     1.169959850 
N1 N     0.254506170     0.816728090     0.769468000 
N2 N     0.184941190     0.906866110     0.993228560 
N3 N    -0.216812020     1.100390000     1.530095900 
O1 O    -0.076812900     0.838799970     0.902100880 
O2 O    -0.403934740     1.097860150     1.584266440 
O3 O    -0.108566520     1.142489230     1.585137850 
H1 H     0.253268080     0.195380040     0.749006050 
H2 H     0.470253010     0.242735610     0.815463950 
H3 H     0.242138710     0.260188410     1.028846880 
H4 H     0.061633440     0.255337150     0.728555040 
H5 H     0.287890220     0.237899000     0.516405050 
H6 H     0.463980600     0.327442300     0.810877890 
H7 H     0.237495150     0.344887610     1.022970950 
H8 H     0.055835410     0.338694940     0.722318960 
H9 H     0.282324030     0.321234730     0.510241260 
H10 H     0.458293040     0.410893390     0.805228910 
H11 H     0.231434080     0.428362250     1.016693750 
H12 H     0.050778780     0.421920410     0.714668320 
H13 H     0.277767010     0.404491980     0.503444020 
H14 H     0.452906210     0.494269980     0.799147450 
H15 H     0.225299700     0.511701470     1.009370390 
H16 H     0.046412570     0.504906130     0.705053630 
H17 H     0.274347400     0.487618980     0.495415540 
H18 H     0.447753870     0.577600530     0.792603880 
H19 H     0.218941780     0.594868290     1.000790040 
H20 H     0.042702990     0.587597340     0.693246620 
H21 H     0.272140060     0.570637430     0.486123240 
H22 H     0.442511320     0.660942790     0.786057930 
H23 H     0.211839170     0.677835280     0.991069450 
H24 H     0.039386730     0.669911350     0.679347230 
H25 H     0.271141680     0.653595730     0.475967090 
H26 H     0.436008940     0.744827700     0.781112530 
H27 H     0.200973870     0.760765770     0.980633560 
H28 H     0.033267280     0.752326540     0.668587680 
H29 H     0.267295830     0.737001460     0.466104820 
H30 H     0.404063020     0.829818080     0.762990320 
H31 H     0.338912060     0.913861220     0.971761090 
H32 H     0.359399910     1.004846240     1.180126660 
H33 H     0.185619510     1.090543790     1.416904180 
H34 H    -0.398275700     1.000271860     1.339486930 
H35 H    -0.227214420     0.913543270     1.100925690 

#END
data_-165.384_gel25_2_2192_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 39.5513
_cell_length_b 10.3274
_cell_length_c 8.142
_cell_angle_alpha 25.1061
_cell_angle_beta 54.6396
_cell_angle_gamma 51.4984
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.741776470     0.674070090     0.336109190 
C2 C     0.784102210     0.425036690     0.458252400 
C3 C     0.823680790     0.550291800     0.217248040 
C4 C     0.866200500     0.302908390     0.337369090 
C5 C     0.905766620     0.428099690     0.096534220 
C6 C     0.948279180     0.180050820     0.217989130 
C7 C     0.987877460     0.304882500    -0.022666300 
C8 C     1.030380520     0.055906340     0.100754660 
C9 C     1.070009140     0.180486330    -0.140155070 
C10 C     1.112501380    -0.069664050    -0.014197080 
C11 C     1.152129990     0.055088180    -0.256291100 
C12 C     1.194614340    -0.196422400    -0.127357670 
C13 C     1.234102720    -0.069864760    -0.373366910 
C14 C     1.276216900    -0.325475870    -0.238503370 
C15 C     1.330094300    -0.141673830    -0.447359790 
C16 C     1.391765080     0.041842130    -0.722733260 
C17 C     1.428602080     0.131059070    -0.976476390 
C18 C     1.454186830     0.222087940    -1.037604270 
C19 C     1.442994850     0.224520410    -0.843801170 
C20 C     1.406731850     0.137338800    -0.591786970 
C21 C     1.380991230     0.045972030    -0.529795330 
N1 N     1.314288710    -0.209143820    -0.472751960 
N2 N     1.367782930    -0.046765390    -0.677735500 
N3 N     1.470022680     0.320464950    -0.906916840 
O1 O     1.312637570    -0.160270760    -0.246200990 
O2 O     1.458412200     0.332698480    -0.744565290 
O3 O     1.502713590     0.382877080    -1.118656320 
H1 H     0.714084750     0.578327210     0.512996730 
H2 H     0.742650700     0.756807130     0.365045700 
H3 H     0.735898740     0.882203610     0.033192600 
H4 H     0.782005880     0.341023860     0.434911620 
H5 H     0.788653950     0.216100880     0.764942600 
H6 H     0.825792960     0.634648260     0.240204580 
H7 H     0.819168250     0.759326670    -0.089776250 
H8 H     0.864066610     0.218621020     0.314418750 
H9 H     0.870674470     0.093986130     0.644401970 
H10 H     0.907853370     0.513029460     0.118780210 
H11 H     0.901357680     0.636534170    -0.210411900 
H12 H     0.946182800     0.094888100     0.196097820 
H13 H     0.952677560    -0.028241520     0.524910700 
H14 H     0.989895090     0.391098850    -0.001922490 
H15 H     0.983573340     0.512387470    -0.329426620 
H16 H     1.028333430    -0.030846920     0.080855270 
H17 H     1.034697150    -0.151274630     0.407367370 
H18 H     1.071952480     0.268732180    -0.121911860 
H19 H     1.065815780     0.386534910    -0.446488210 
H20 H     1.110500330    -0.158858310    -0.030917550 
H21 H     1.116756550    -0.275137420     0.291787870 
H22 H     1.154024730     0.146285830    -0.241922350 
H23 H     1.148059210     0.258826010    -0.561748840 
H24 H     1.192597560    -0.289073570    -0.139246850 
H25 H     1.198843530    -0.399328810     0.177555490 
H26 H     1.236430380     0.024543240    -0.365025490 
H27 H     1.230504350     0.127609530    -0.676246030 
H28 H     1.274425080    -0.416865130    -0.252180710 
H29 H     1.281420550    -0.525615700     0.062036890 
H30 H     1.329609780    -0.191090610    -0.642203430 
H31 H     1.379480400    -0.039791080    -0.832962930 
H32 H     1.437095510     0.128432470    -1.126365640 
H33 H     1.482557930     0.290988500    -1.231538670 
H34 H     1.399011080     0.142085490    -0.446226120 
H35 H     1.352776580    -0.022264740    -0.335578690 

#END
data_-165.379_gel25_14_1546_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.4368
_cell_length_b 9.144
_cell_length_c 57.7177
_cell_angle_alpha 90.0
_cell_angle_beta 69.3238
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.208290220     0.921674480     0.165408220 
C2 C     0.159897890     1.044823540     0.149122790 
C3 C     0.212150280     0.995552390     0.122638720 
C4 C     0.163983440     1.117898070     0.106198200 
C5 C     0.216096440     1.068621560     0.079725950 
C6 C     0.166652010     1.190969930     0.063335840 
C7 C     0.218819880     1.141903280     0.036853370 
C8 C     0.167413290     1.264205300     0.020537480 
C9 C     0.220220580     1.215451850    -0.005970520 
C10 C     0.166244490     1.337671890    -0.022191110 
C11 C     0.220796030     1.289307280    -0.048744000 
C12 C     0.163761400     1.411410120    -0.064854900 
C13 C     0.222990930     1.363359230    -0.091483530 
C14 C     0.163379280     1.486911860    -0.107224630 
C15 C     0.497673450     1.488588490    -0.151405860 
C16 C     0.769462170     1.457335670    -0.197307210 
C17 C     0.774606150     1.367391470    -0.217224500 
C18 C     1.009395210     1.384252810    -0.240358740 
C19 C     1.242376830     1.492067750    -0.243746020 
C20 C     1.241911520     1.582205660    -0.224328690 
C21 C     1.006822720     1.565648930    -0.201104150 
N1 N     0.223464480     1.444443500    -0.132824670 
N2 N     0.524399910     1.432923110    -0.174607520 
N3 N     1.492430720     1.510450710    -0.268233760 
O1 O     0.695797270     1.569388990    -0.147942360 
O2 O     1.708946980     1.598157630    -0.270204670 
O3 O     1.470350450     1.436880440    -0.285333530 
H1 H     0.169147510     0.959765850     0.184201710 
H2 H     0.040997750     0.831430070     0.166735040 
H3 H     0.452867190     0.877435450     0.157781000 
H4 H     0.325068650     1.135064710     0.148560520 
H5 H    -0.083941150     1.089586230     0.157494230 
H6 H     0.047074780     0.905155240     0.123181300 
H7 H     0.456235560     0.950807880     0.114237160 
H8 H     0.329049950     1.208254070     0.105666250 
H9 H    -0.080099720     1.162579860     0.114618460 
H10 H     0.051528590     0.978056010     0.080256530 
H11 H     0.460420280     1.024272000     0.071275970 
H12 H     0.330992590     1.281596480     0.062821780 
H13 H    -0.077780830     1.235212650     0.071790680 
H14 H     0.055290640     1.050931130     0.037366130 
H15 H     0.463653720     1.098199410     0.028356260 
H16 H     0.330406090     1.355313970     0.020067130 
H17 H    -0.077679460     1.307665730     0.029025480 
H18 H     0.058393460     1.123858730    -0.005506750 
H19 H     0.465865390     1.172758590    -0.014511860 
H20 H     0.327097400     1.429498380    -0.022576150 
H21 H    -0.079893060     1.379927100    -0.013687300 
H22 H     0.061575730     1.196852000    -0.048387780 
H23 H     0.467634640     1.248187520    -0.057323650 
H24 H     0.321394840     1.504194420    -0.065069500 
H25 H    -0.084030010     1.451836030    -0.056362500 
H26 H     0.067465520     1.270242990    -0.091535840 
H27 H     0.472092950     1.326247950    -0.100222730 
H28 H     0.321246490     1.579104900    -0.107602100 
H29 H    -0.085298860     1.525695060    -0.099325780 
H30 H     0.065092050     1.377539870    -0.136392670 
H31 H     0.346099290     1.366877380    -0.175352690 
H32 H     0.592037080     1.283580430    -0.214418250 
H33 H     1.016062710     1.315868230    -0.255796930 
H34 H     1.426581470     1.664813460    -0.227632760 
H35 H     1.002817920     1.634545360    -0.185853530 

#END
data_-165.341_gel25_33_429_final 
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 9.2338
_cell_length_b 52.3076
_cell_length_c 4.5151
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.628882200     0.102564600     0.478888510 
C2 C     0.547725500     0.082987270     0.289663190 
C3 C     0.479817230     0.061449720     0.472397080 
C4 C     0.398231200     0.041774240     0.285233960 
C5 C     0.330299300     0.020249920     0.467932710 
C6 C     0.248293090     0.000642680     0.280531520 
C7 C     0.180348550    -0.020902370     0.462859700 
C8 C     0.097686370    -0.040404990     0.275200810 
C9 C     0.029947460    -0.062000600     0.457040160 
C10 C    -0.053580160    -0.081366800     0.269091080 
C11 C    -0.120665990    -0.103054870     0.450419350 
C12 C    -0.205236630    -0.122260920     0.262174720 
C13 C    -0.270405910    -0.144120680     0.443401420 
C14 C    -0.354900410    -0.163029730     0.251026190 
C15 C    -0.366603900    -0.208678510     0.376069210 
C16 C    -0.408273620    -0.252839670     0.575975600 
C17 C    -0.496119520    -0.267074350     0.770018570 
C18 C    -0.479531110    -0.293231900     0.796269920 
C19 C    -0.374137000    -0.305416030     0.627207800 
C20 C    -0.286132680    -0.291731260     0.433999320 
C21 C    -0.302460560    -0.265498940     0.407023140 
N1 N    -0.416126560    -0.184296590     0.418216560 
N2 N    -0.432173090    -0.226553260     0.563157500 
N3 N    -0.355820980    -0.333159450     0.654208340 
O1 O    -0.275473850    -0.214120250     0.191624400 
O2 O    -0.273285320    -0.343751500     0.480661820 
O3 O    -0.424212440    -0.344158960     0.849145500 
H1 H     0.676070500     0.117726960     0.343046390 
H2 H     0.556409230     0.111557070     0.639901480 
H3 H     0.716922820     0.093507230     0.602653680 
H4 H     0.621888770     0.074701480     0.126100060 
H5 H     0.462633990     0.092651780     0.162554260 
H6 H     0.405631200     0.069724540     0.636330350 
H7 H     0.564917930     0.051753320     0.599580760 
H8 H     0.472450760     0.033510950     0.121346030 
H9 H     0.313197780     0.051490090     0.158112260 
H10 H     0.256310370     0.028513220     0.632258830 
H11 H     0.415337120     0.010486520     0.594519590 
H12 H     0.322233060    -0.007605020     0.116021830 
H13 H     0.163222650     0.010417880     0.154129800 
H14 H     0.106787130    -0.012653610     0.628088390 
H15 H     0.265451890    -0.030749730     0.588375670 
H16 H     0.171144340    -0.048613540     0.109542340 
H17 H     0.012432930    -0.030548110     0.150170470 
H18 H    -0.042983290    -0.053795250     0.623723270 
H19 H     0.115262930    -0.071953890     0.580786590 
H20 H     0.019168840    -0.089496900     0.101650310 
H21 H    -0.139252410    -0.071414270     0.146284380 
H22 H    -0.192745950    -0.094948870     0.619261460 
H23 H    -0.034945270    -0.113145160     0.571309360 
H24 H    -0.133405250    -0.130230080     0.092154710 
H25 H    -0.291700580    -0.112192760     0.142852100 
H26 H    -0.342184670    -0.136407340     0.615033780 
H27 H    -0.184233540    -0.154599040     0.557168210 
H28 H    -0.283524190    -0.171114850     0.082682990 
H29 H    -0.443841560    -0.153377190     0.136724980 
H30 H    -0.491592140    -0.180522950     0.572943610 
H31 H    -0.506382780    -0.219938380     0.707906920 
H32 H    -0.578022170    -0.257418670     0.901047870 
H33 H    -0.546243530    -0.304375300     0.944518130 
H34 H    -0.205403300    -0.301825650     0.306105490 
H35 H    -0.235223600    -0.254598660     0.258381190 

#END
data_-165.293_gel25_4_7061_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 4.2393
_cell_length_b 9.1651
_cell_length_c 27.4485
_cell_angle_alpha 90.0
_cell_angle_beta 84.3753
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.157842040     0.780225800     0.641027120 
C2 C     0.211032340     0.870531500     0.686374190 
C3 C     0.284669080     0.777053840     0.730066130 
C4 C     0.338622760     0.866348280     0.775609340 
C5 C     0.412358650     0.772897890     0.819279350 
C6 C     0.467421380     0.862394420     0.864736380 
C7 C     0.541039150     0.769114260     0.908449820 
C8 C     0.597842170     0.858869700     0.953774610 
C9 C     0.670753390     0.765775790     0.997568540 
C10 C     0.729853080     0.855847650     1.042721260 
C11 C     0.800966460     0.762876480     1.086633760 
C12 C     0.862824040     0.853300880     1.131586390 
C13 C     0.929295500     0.760065140     1.175647600 
C14 C     0.991644880     0.852660610     1.220091340 
C15 C     1.217306850     0.823408280     1.298575350 
C16 C     1.394583330     0.751599690     1.379812920 
C17 C     1.380667820     0.638566250     1.414648990 
C18 C     1.527635690     0.652535900     1.457173810 
C19 C     1.690806620     0.780676680     1.465185550 
C20 C     1.707686950     0.893777860     1.431259460 
C21 C     1.560663500     0.880163990     1.388568090 
N1 N     1.050525330     0.766149930     1.262866230 
N2 N     1.239759770     0.728535460     1.337966060 
N3 N     1.846965140     0.796314580     1.510250900 
O1 O     1.335969390     0.944479650     1.295797460 
O2 O     2.026071260     0.900196030     1.513223680 
O3 O     1.789122870     0.704445800     1.542382290 
H1 H     0.106181440     0.849609920     0.610402110 
H2 H     0.367571280     0.715086320     0.629059110 
H3 H    -0.041140500     0.704854120     0.648601600 
H4 H     0.000496320     0.937120730     0.696918040 
H5 H     0.406106700     0.947540690     0.677456850 
H6 H     0.495260080     0.710280700     0.719540430 
H7 H     0.089451400     0.699989200     0.739040640 
H8 H     0.128019550     0.933102060     0.786110310 
H9 H     0.533795880     0.943386110     0.766592330 
H10 H     0.622558810     0.705904560     0.808753180 
H11 H     0.216893910     0.696093230     0.828389540 
H12 H     0.257359720     0.929491530     0.875240100 
H13 H     0.663030480     0.939119270     0.855605240 
H14 H     0.750443690     0.701624670     0.897902820 
H15 H     0.344923090     0.692776380     0.917720870 
H16 H     0.388754820     0.926603060     0.964261320 
H17 H     0.794376620     0.934993420     0.944493860 
H18 H     0.878909100     0.697481830     0.987029930 
H19 H     0.473489810     0.690215980     1.007035750 
H20 H     0.522273870     0.924573750     1.053145470 
H21 H     0.927979380     0.930989720     1.033276540 
H22 H     1.007293160     0.693378410     1.076179550 
H23 H     0.601867630     0.688584720     1.096349380 
H24 H     0.657409100     0.923478130     1.141823150 
H25 H     1.063574000     0.926900900     1.121959820 
H26 H     1.133755190     0.688952130     1.165860180 
H27 H     0.726558260     0.688972680     1.186117610 
H28 H     0.786912190     0.922007170     1.230563620 
H29 H     1.196411150     0.923860650     1.211394320 
H30 H     0.955758150     0.665597720     1.266439510 
H31 H     1.132324060     0.630721370     1.336481230 
H32 H     1.252880220     0.539025780     1.408109970 
H33 H     1.518599940     0.566585140     1.484212420 
H34 H     1.836531040     0.991744800     1.438687100 
H35 H     1.571382490     0.966698060     1.361884960 

#END
data_-165.220_gel25_4_8101_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 32.4409
_cell_length_b 9.0743
_cell_length_c 4.236
_cell_angle_alpha 90.0
_cell_angle_beta 120.1089
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.635715500     0.495348390     1.208527860 
C2 C     0.681877660     0.584948110     1.392739400 
C3 C     0.726135970     0.492604780     1.488781610 
C4 C     0.772506890     0.581228600     1.672850170 
C5 C     0.816746980     0.488921200     1.768721110 
C6 C     0.863068430     0.577829710     1.951534700 
C7 C     0.907348050     0.485680290     2.047755390 
C8 C     0.953594480     0.574977120     2.228592680 
C9 C     0.997932080     0.482958470     2.325833650 
C10 C     1.044081740     0.572742350     2.504064710 
C11 C     1.088481230     0.480713740     2.603403140 
C12 C     1.134520920     0.571054510     2.778523750 
C13 C     1.178924170     0.478434070     2.882387930 
C14 C     1.224494320     0.571022180     3.055610580 
C15 C     1.302413770     0.536753630     3.101418750 
C16 C     1.383268790     0.462409390     3.215278720 
C17 C     1.416623710     0.346641300     3.346383180 
C18 C     1.458494860     0.356346140     3.336837270 
C19 C     1.467337110     0.482917240     3.194905440 
C20 C     1.434876580     0.598662200     3.063786000 
C21 C     1.392844760     0.589326240     3.072834770 
N1 N     1.267451100     0.484719910     3.162652530 
N2 N     1.341994040     0.443600880     3.235215210 
N3 N     1.511714890     0.494037490     3.184343410 
O1 O     1.298904880     0.652121140     2.942994580 
O2 O     1.516340660     0.599425980     3.023828150 
O3 O     1.541654720     0.397139100     3.336993520 
H1 H     0.604711210     0.563927880     1.142582270 
H2 H     0.630058290     0.445603280     0.954457910 
H3 H     0.636727010     0.405945400     1.385671190 
H4 H     0.686132270     0.636216470     1.641765880 
H5 H     0.679450300     0.675844520     1.213623140 
H6 H     0.721899760     0.441154890     1.239724100 
H7 H     0.728614370     0.401638080     1.668251390 
H8 H     0.776718590     0.632660600     1.921803210 
H9 H     0.769985680     0.672169400     1.493223210 
H10 H     0.812497470     0.437225080     1.519919500 
H11 H     0.819351230     0.398184900     1.949085600 
H12 H     0.867300790     0.629640850     2.200155580 
H13 H     0.860447750     0.668498000     1.770927620 
H14 H     0.903051900     0.433436800     1.799371030 
H15 H     0.910091520     0.395351190     2.229541650 
H16 H     0.957842720     0.627490940     2.476526270 
H17 H     0.950853110     0.665121610     2.046332590 
H18 H     0.993602550     0.429826700     2.078275300 
H19 H     1.000835710     0.393310540     2.509727550 
H20 H     1.048319460     0.626355030     2.750778970 
H21 H     1.041223870     0.662029540     2.319387880 
H22 H     1.084172830     0.426248390     2.357361190 
H23 H     1.091577600     0.392184820     2.790390240 
H24 H     1.138648550     0.626279510     3.023069410 
H25 H     1.131557430     0.658996360     2.590276870 
H26 H     1.175200330     0.422169050     2.640302060 
H27 H     1.182660820     0.392783860     3.076890200 
H28 H     1.228867460     0.625442470     3.300317310 
H29 H     1.222544060     0.656754640     2.867171930 
H30 H     1.271617770     0.388818460     3.294695380 
H31 H     1.341138200     0.350670500     3.362239450 
H32 H     1.409445050     0.248352010     3.456648370 
H33 H     1.484397000     0.268264250     3.436763730 
H34 H     1.442916030     0.695300270     2.955405070 
H35 H     1.367296040     0.677953660     2.972356070 

#END
data_-165.045_gel25_2_4544_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.347
_cell_length_b 4.2271
_cell_length_c 30.0587
_cell_angle_alpha 104.6243
_cell_angle_beta 75.5346
_cell_angle_gamma 67.1647
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.042231470     1.238174130     0.822054730 
C2 C     0.124601290     1.104033900     0.791024150 
C3 C     0.151680780     1.100733680     0.738423580 
C4 C     0.318199620     0.967352770     0.707084590 
C5 C     0.345251980     0.964202280     0.654508730 
C6 C     0.511739980     0.832078450     0.623283140 
C7 C     0.539012930     0.828581590     0.570687160 
C8 C     0.705415940     0.698454730     0.539629330 
C9 C     0.732998230     0.693899830     0.486976830 
C10 C     0.899275670     0.566415630     0.456134900 
C11 C     0.927195560     0.559628050     0.403375470 
C12 C     1.093316220     0.435313290     0.372783170 
C13 C     1.121331290     0.423566020     0.319822560 
C14 C     1.287949210     0.300025830     0.289987810 
C15 C     1.434933150    -0.032297570     0.199485560 
C16 C     1.549108030    -0.276683790     0.105918570 
C17 C     1.529374880    -0.195537340     0.064712940 
C18 C     1.628790630    -0.443823820     0.016491420 
C19 C     1.749559600    -0.777512850     0.009119930 
C20 C     1.771263810    -0.863458270     0.049286420 
C21 C     1.671827500    -0.615153870     0.097697850 
N1 N     1.318072280     0.280647750     0.239046420 
N2 N     1.443637940    -0.011026950     0.153252470 
N3 N     1.855369330    -1.042435910    -0.041942070 
O1 O     1.522856880    -0.299838340     0.204432190 
O2 O     1.963912340    -1.327488140    -0.047246910 
O3 O     1.829034190    -0.963278740    -0.076403980 
H1 H    -0.058348370     1.238226930     0.859412500 
H2 H    -0.115209360     1.522167940     0.826340840 
H3 H    -0.082999960     1.058674030     0.804198800 
H4 H     0.195524150     0.822664700     0.788259910 
H5 H     0.163609000     1.282690110     0.810330710 
H6 H     0.080661760     1.382209190     0.741147750 
H7 H     0.112756270     0.921793920     0.719055240 
H8 H     0.389149950     0.685950180     0.704381210 
H9 H     0.357010690     1.146390410     0.726489350 
H10 H     0.274065720     1.245412530     0.657203170 
H11 H     0.306816010     0.784458740     0.635043850 
H12 H     0.582954990     0.551015180     0.620623810 
H13 H     0.550071910     1.012075580     0.642758530 
H14 H     0.467407010     1.109338940     0.573333770 
H15 H     0.501271060     0.647433940     0.551125760 
H16 H     0.777072720     0.418057120     0.537072310 
H17 H     0.742980900     0.880174690     0.559175240 
H18 H     0.660804900     0.973837790     0.489506380 
H19 H     0.696254950     0.510565200     0.467322090 
H20 H     0.971542820     0.287152150     0.453771340 
H21 H     0.935765000     0.750789440     0.475720690 
H22 H     0.854280780     0.838164870     0.405662270 
H23 H     0.891923680     0.372977790     0.383636010 
H24 H     1.166264490     0.157955090     0.370792790 
H25 H     1.128282930     0.623752800     0.392360870 
H26 H     1.048667610     0.699154260     0.321265100 
H27 H     1.090059140     0.229165140     0.299754850 
H28 H     1.360803250     0.023123940     0.287674240 
H29 H     1.323205500     0.491093130     0.308408900 
H30 H     1.247624280     0.496470350     0.233505180 
H31 H     1.364827620     0.223997130     0.153500530 
H32 H     1.434881600     0.065290980     0.070801670 
H33 H     1.614850930    -0.384881270    -0.015457310 
H34 H     1.866317490    -1.125210350     0.042164620 
H35 H     1.686955240    -0.677228180     0.129252740 

#END
data_-164.964_gel25_60_589_final 
loop_
_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 76.8984
_cell_length_b 4.1112
_cell_length_c 14.5168
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.771702090    -0.113459090     0.516382580 
C2 C     0.773449850    -0.168989050     0.412595870 
C3 C     0.792330880    -0.162729750     0.379247760 
C4 C     0.794225580    -0.218389370     0.275523550 
C5 C     0.813101150    -0.212258290     0.242197100 
C6 C     0.814977220    -0.269172490     0.138510120 
C7 C     0.833843930    -0.262966160     0.105056130 
C8 C     0.835696790    -0.321820180     0.001444650 
C9 C     0.854551240    -0.314936030    -0.032189180 
C10 C     0.856376330    -0.376336610    -0.135695370 
C11 C     0.875214650    -0.367640330    -0.169524580 
C12 C     0.877010300    -0.432080930    -0.272904130 
C13 C     0.895828890    -0.418573330    -0.306781160 
C14 C     0.897325460    -0.484905160    -0.410197940 
C15 C     0.918869760    -0.305446140    -0.524283050 
C16 C     0.944789380    -0.160077410    -0.620937410 
C17 C     0.962964270    -0.193506250    -0.626994600 
C18 C     0.972079100    -0.061660080    -0.700042160 
C19 C     0.962999320     0.105766590    -0.768048850 
C20 C     0.945039100     0.141727870    -0.763473680 
C21 C     0.935852970     0.009802710    -0.690338300 
N1 N     0.915130020    -0.468045950    -0.444474050 
N2 N     0.936621920    -0.300353540    -0.544989280 
N3 N     0.972588850     0.246621110    -0.845688060 
O1 O     0.907745850    -0.180976890    -0.572456410 
O2 O     0.964415310     0.410435730    -0.901360490 
O3 O     0.988247970     0.192295430    -0.850382720 
H1 H     0.758106740    -0.119551340     0.538323250 
H2 H     0.778706990    -0.300272810     0.555202000 
H3 H     0.777075110     0.122799940     0.536283550 
H4 H     0.766004240     0.016776520     0.375428840 
H5 H     0.767585210    -0.403261900     0.394207550 
H6 H     0.799798270    -0.348450960     0.416454390 
H7 H     0.798210120     0.071756820     0.397571800 
H8 H     0.786754720    -0.032667970     0.238362120 
H9 H     0.788339400    -0.452855330     0.257275200 
H10 H     0.820582670    -0.397495500     0.279493070 
H11 H     0.818980020     0.022466510     0.260221500 
H12 H     0.807483650    -0.084137250     0.101207480 
H13 H     0.809103830    -0.504020590     0.120544850 
H14 H     0.841354610    -0.447212930     0.142582210 
H15 H     0.839701760    -0.027678180     0.122672670 
H16 H     0.828156100    -0.138046190    -0.036085350 
H17 H     0.829863680    -0.557430910    -0.016084840 
H18 H     0.862118520    -0.497582450     0.005644710 
H19 H     0.860358260    -0.078708240    -0.015141400 
H20 H     0.848754560    -0.194548510    -0.173525010 
H21 H     0.850626830    -0.613205290    -0.152637450 
H22 H     0.882882040    -0.547871120    -0.131340420 
H23 H     0.880924780    -0.129974550    -0.153295410 
H24 H     0.869249630    -0.253236040    -0.311024150 
H25 H     0.871409660    -0.670983810    -0.289041360 
H26 H     0.903753700    -0.595680240    -0.268983640 
H27 H     0.901336760    -0.178149450    -0.292829770 
H28 H     0.889701650    -0.306159230    -0.448381300 
H29 H     0.892204430    -0.725899040    -0.426934760 
H30 H     0.924676470    -0.567872400    -0.406415350 
H31 H     0.944703570    -0.411196820    -0.500212170 
H32 H     0.969941170    -0.324402960    -0.573654050 
H33 H     0.986033140    -0.085522060    -0.705470750 
H34 H     0.938413140     0.273260810    -0.817534180 
H35 H     0.921935170     0.035315300    -0.685708710 

#END
data_-164.961_gel25_2_7229_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.1899
_cell_length_b 9.4893
_cell_length_c 31.2204
_cell_angle_alpha 86.8637
_cell_angle_beta 119.6809
_cell_angle_gamma 89.3788
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.617183400     0.208947540     0.675470060 
C2 C     0.668074180     0.073744360     0.707619720 
C3 C     0.738571580     0.102120310     0.759329740 
C4 C     0.789479860    -0.032445480     0.791777620 
C5 C     0.859806870    -0.004070250     0.843463250 
C6 C     0.909282900    -0.138742750     0.875800590 
C7 C     0.979811730    -0.110566150     0.927508200 
C8 C     1.027063110    -0.245358280     0.959681650 
C9 C     1.098498880    -0.217422160     1.011447490 
C10 C     1.142827420    -0.352352770     1.043409850 
C11 C     1.216414460    -0.324615940     1.095282880 
C12 C     1.257258400    -0.459696410     1.127001120 
C13 C     1.336099540    -0.431773420     1.179069320 
C14 C     1.374469080    -0.568177220     1.210053260 
C15 C     1.720035240    -0.626045100     1.299694640 
C16 C     2.017662590    -0.646073050     1.392189520 
C17 C     2.027364630    -0.582812670     1.432519840 
C18 C     2.260495070    -0.636476570     1.480428150 
C19 C     2.487186910    -0.754719870     1.488364320 
C20 C     2.482125380    -0.818956640     1.449065100 
C21 C     2.248667020    -0.765466380     1.400969940 
N1 N     1.455828270    -0.544443890     1.260168230 
N2 N     1.774704000    -0.585181990     1.345117940 
N3 N     2.735539660    -0.812116100     1.539099900 
O1 O     1.887032200    -0.724972230     1.295358470 
O2 O     2.936354150    -0.914869680     1.544994610 
O3 O     2.727884430    -0.753867190     1.572717190 
H1 H     0.566865530     0.185650540     0.638778960 
H2 H     0.383999060     0.274820570     0.670597000 
H3 H     0.861562580     0.272001950     0.692366910 
H4 H     0.897716820     0.008311250     0.710983520 
H5 H     0.423522940     0.010954100     0.689284830 
H6 H     0.508968920     0.167692540     0.756004060 
H7 H     0.983444870     0.164895400     0.777725820 
H8 H     1.019030160    -0.097970840     0.795082230 
H9 H     0.544539220    -0.095145040     0.773344720 
H10 H     0.630658760     0.061707780     0.840164580 
H11 H     1.105252330     0.058320690     0.861958800 
H12 H     1.138199900    -0.204589490     0.879065340 
H13 H     0.663649760    -0.201042350     0.857293720 
H14 H     0.751544700    -0.044303120     0.924251310 
H15 H     1.226264780    -0.048760560     0.946105250 
H16 H     1.254774220    -0.311773460     0.962851760 
H17 H     0.780205600    -0.306975060     0.941098020 
H18 H     0.871736890    -0.150424380     1.008297900 
H19 H     1.346492140    -0.156504760     1.030145980 
H20 H     1.368568160    -0.419611740     1.046398400 
H21 H     0.894113970    -0.412952470     1.024776400 
H22 H     0.992066370    -0.256604970     1.092361640 
H23 H     1.466681200    -0.265062130     1.114079180 
H24 H     1.479889480    -0.528073150     1.129633650 
H25 H     1.005716490    -0.518792070     1.108360340 
H26 H     1.115946900    -0.363079500     1.176974500 
H27 H     1.591442600    -0.375839780     1.198227860 
H28 H     1.597267480    -0.636120600     1.213000800 
H29 H     1.122011140    -0.626374820     1.192547420 
H30 H     1.323468780    -0.463473530     1.265191420 
H31 H     1.621195080    -0.501585010     1.344409900 
H32 H     1.849700130    -0.490629400     1.425995450 
H33 H     2.270646740    -0.588849090     1.511706780 
H34 H     2.661945150    -0.910653740     1.456606730 
H35 H     2.241151590    -0.813925240     1.370084970 

#END
data_-164.953_gel25_2_1267_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.2336
_cell_length_b 36.2756
_cell_length_c 12.9446
_cell_angle_alpha 119.5879
_cell_angle_beta 47.3865
_cell_angle_gamma 132.3386
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.458613240     0.177511570     0.778300510 
C2 C     0.271757650     0.208410050     0.914233770 
C3 C     0.513769400     0.261163750     0.888899260 
C4 C     0.329007210     0.292372360     1.024208910 
C5 C     0.570803410     0.345101330     0.998871020 
C6 C     0.384206330     0.376196570     1.134254770 
C7 C     0.625793970     0.428945360     1.109118480 
C8 C     0.436467360     0.459872980     1.244571790 
C9 C     0.678498220     0.512677790     1.219693690 
C10 C     0.485636700     0.543389710     1.355219980 
C11 C     0.729487700     0.596300730     1.330585520 
C12 C     0.532462310     0.626763330     1.466183930 
C13 C     0.782129560     0.679874560     1.441475560 
C14 C     0.578200440     0.709576560     1.578316700 
C15 C     1.018009500     0.800181890     1.634888540 
C16 C     1.487337920     0.893892970     1.655692710 
C17 C     1.714943800     0.935233340     1.595292080 
C18 C     1.956823090     0.983473490     1.646458230 
C19 C     1.972642910     0.990728070     1.759284760 
C20 C     1.750212000     0.950427510     1.820617870 
C21 C     1.507226500     0.901997020     1.769619440 
N1 N     0.816616530     0.760656490     1.557760520 
N2 N     1.251636470     0.846549620     1.597625900 
N3 N     2.229167170     1.041808780     1.813998120 
O1 O     0.990562370     0.795101980     1.727414650 
O2 O     2.228737420     1.047025280     1.915117000 
O3 O     2.429525520     1.076373830     1.755296680 
H1 H     0.279493840     0.140040580     0.799406540 
H2 H     0.375496260     0.173386980     0.708178590 
H3 H     0.868407400     0.195423360     0.721140390 
H4 H     0.349259440     0.211010640     0.983808020 
H5 H    -0.140702070     0.189044330     0.971090030 
H6 H     0.436700700     0.258603510     0.819188900 
H7 H     0.926631790     0.280591290     0.832066140 
H8 H     0.406086460     0.294911830     1.093871160 
H9 H    -0.083828320     0.272908430     1.080964790 
H10 H     0.494686650     0.342571040     0.928966470 
H11 H     0.983557450     0.364624910     0.942432940 
H12 H     0.459876460     0.378691630     1.204221910 
H13 H    -0.028544290     0.356662650     1.190598210 
H14 H     0.551693370     0.426463450     1.038751850 
H15 H     1.038403570     0.448564520     1.053283680 
H16 H     0.509512030     0.462265040     1.315075780 
H17 H     0.023928510     0.440269740     1.300211610 
H18 H     0.607708120     0.510313790     1.148631640 
H19 H     1.090786220     0.532388740     1.164773140 
H20 H     0.554524800     0.545587260     1.426516170 
H21 H     0.073521650     0.523748590     1.409812820 
H22 H     0.663756280     0.594180770     1.258573480 
H23 H     1.141070830     0.616093900     1.277065180 
H24 H     0.595122270     0.628586150     1.538516430 
H25 H     0.121037400     0.607133420     1.519228590 
H26 H     0.723689230     0.678600630     1.368892740 
H27 H     1.191153430     0.699989910     1.391656130 
H28 H     0.642672690     0.711723980     1.650231320 
H29 H     0.170373380     0.691107860     1.630482970 
H30 H     0.846743620     0.766309380     1.482056880 
H31 H     1.252555300     0.846406210     1.519342180 
H32 H     1.700881880     0.929235160     1.507330690 
H33 H     2.133188040     1.015525000     1.600979180 
H34 H     1.769771290     0.957460930     1.908114410 
H35 H     1.332812090     0.870339020     1.815890290 

#END
data_-164.945_gel25_2_2159_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.488
_cell_length_b 29.3443
_cell_length_c 17.5229
_cell_angle_alpha 89.0473
_cell_angle_beta 37.7327
_cell_angle_gamma 66.0328
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.132477250     0.251196200     0.905028050 
C2 C     0.893602360     0.295551790     0.886786100 
C3 C     1.097098440     0.333192950     0.852173190 
C4 C     0.861145420     0.377671180     0.833551960 
C5 C     1.064804830     0.415281890     0.798892070 
C6 C     0.830459320     0.459582820     0.779753260 
C7 C     1.033429700     0.497251440     0.745158000 
C8 C     0.801726350     0.541276210     0.725205120 
C9 C     1.002907880     0.579090040     0.690952940 
C10 C     0.774740220     0.622752450     0.669924990 
C11 C     0.972384180     0.660839860     0.636526670 
C12 C     0.748504220     0.704073420     0.614207240 
C13 C     0.938734770     0.742693170     0.582980770 
C14 C     0.712306690     0.785396570     0.560472890 
C15 C     0.468874690     0.878159830     0.648160230 
C16 C     0.420953080     0.963824480     0.691079770 
C17 C     0.790791880     0.981393270     0.621305700 
C18 C     0.537328840     1.036412620     0.700372580 
C19 C    -0.092764830     1.074518350     0.850938330 
C20 C    -0.467051290     1.058086950     0.922165420 
C21 C    -0.214607180     1.002955180     0.843244820 
N1 N     0.878950640     0.823426650     0.532945820 
N2 N     0.713802250     0.907600340     0.603179470 
N3 N    -0.364557560     1.132930400     0.935552340 
O1 O    -0.058087170     0.899009920     0.776507060 
O2 O    -0.926332640     1.166303280     1.066759200 
O3 O    -0.013450230     1.144993620     0.870029800 
H1 H     0.981266240     0.224885750     0.929451540 
H2 H     1.651746820     0.220303190     0.803707910 
H3 H     0.952207610     0.274108470     0.995885630 
H4 H     0.373815420     0.325057780     0.988431240 
H5 H     1.067650150     0.271595960     0.797716530 
H6 H     1.617328920     0.303697980     0.750496990 
H7 H     0.922778510     0.357219000     0.941311970 
H8 H     0.341006880     0.407141130     0.935231340 
H9 H     1.035570650     0.353604180     0.744429910 
H10 H     1.584882910     0.385814670     0.697390570 
H11 H     0.889129430     0.439473930     0.888165830 
H12 H     0.310441900     0.489017160     0.881192120 
H13 H     1.006604700     0.435355670     0.690407550 
H14 H     1.553358980     0.467819220     0.644008920 
H15 H     0.855213240     0.521672710     0.834765150 
H16 H     0.281947540     0.570624030     0.826210300 
H17 H     0.981124230     0.516806540     0.635393810 
H18 H     1.522544440     0.549754990     0.590359150 
H19 H     0.820556530     0.603823690     0.781139440 
H20 H     0.255414610     0.651928920     0.770256510 
H21 H     0.959356230     0.597963530     0.579321550 
H22 H     1.491447290     0.631721540     0.536750520 
H23 H     0.783550580     0.686005700     0.727635780 
H24 H     0.230044630     0.732902900     0.713565760 
H25 H     0.941306110     0.678851570     0.522307480 
H26 H     1.456434800     0.714392410     0.484068000 
H27 H     0.734808500     0.769000260     0.675963210 
H28 H     0.196128890     0.814399550     0.659499520 
H29 H     0.914342360     0.760766220     0.466676310 
H30 H     1.311101970     0.807644840     0.428215580 
H31 H     1.156372350     0.886168090     0.493916670 
H32 H     1.281731020     0.951398130     0.503861830 
H33 H     0.816337680     1.050417350     0.648117420 
H34 H    -0.954630280     1.088819340     1.039244920 
H35 H    -0.497831440     0.989505640     0.896657460 

#END
data_-164.942_gel25_2_732_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.6477
_cell_length_b 4.3158
_cell_length_c 26.8285
_cell_angle_alpha 79.0633
_cell_angle_beta 86.3373
_cell_angle_gamma 94.5747
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.740408680     0.673932200     0.318893540 
C2 C     0.878947740     0.817029650     0.289449100 
C3 C     0.861378190     0.996636650     0.235613430 
C4 C     0.999346170     1.141026350     0.205847030 
C5 C     0.981770100     1.320677630     0.152036780 
C6 C     1.119797950     1.465929770     0.122390180 
C7 C     1.102423320     1.645544550     0.068562160 
C8 C     1.240500410     1.792163130     0.039092430 
C9 C     1.223386840     1.971250820    -0.014791230 
C10 C     1.361511120     2.119680970    -0.044033410 
C11 C     1.344648810     2.297273510    -0.098027330 
C12 C     1.482815780     2.447896620    -0.127006300 
C13 C     1.465898230     2.621341050    -0.181219140 
C14 C     1.605187850     2.771063540    -0.209405250 
C15 C     1.657013580     2.835069320    -0.301810000 
C16 C     1.678574210     2.971185840    -0.397344490 
C17 C     1.616757610     3.136691970    -0.439271800 
C18 C     1.660139710     3.114112170    -0.488441700 
C19 C     1.766497740     2.924353490    -0.496048210 
C20 C     1.829089260     2.758734150    -0.455181030 
C21 C     1.785888780     2.780826890    -0.405818590 
N1 N     1.592071960     2.933511370    -0.261516170 
N2 N     1.628539110     3.007119480    -0.349071530 
N3 N     1.812930270     2.898993720    -0.548109950 
O1 O     1.732871470     2.620752170    -0.296646040 
O2 O     1.916875210     2.760247820    -0.554101920 
O3 O     1.744948650     3.018171940    -0.582660940 
H1 H     0.755960110     0.547567530     0.357177440 
H2 H     0.671079350     0.858147020     0.322770930 
H3 H     0.686038740     0.505888170     0.299274020 
H4 H     0.947524560     0.628685440     0.287113490 
H5 H     0.932808830     0.978092060     0.310533010 
H6 H     0.792672710     1.185095220     0.237906250 
H7 H     0.807548140     0.835568970     0.214466470 
H8 H     1.068001300     0.952502770     0.203574650 
H9 H     1.053094870     1.301958670     0.227029840 
H10 H     0.912876240     1.508779790     0.154295290 
H11 H     0.928342660     1.159644570     0.130796680 
H12 H     1.188749000     1.277900470     0.120168820 
H13 H     1.173130860     1.627065070     0.143639960 
H14 H     1.033078380     1.832882050     0.070762690 
H15 H     1.049603110     1.484186780     0.047230980 
H16 H     1.309969210     1.604971960     0.036986220 
H17 H     1.293131280     1.953929440     0.060406000 
H18 H     1.153369140     2.157482800    -0.012724040 
H19 H     1.171479180     1.809130710    -0.036206870 
H20 H     1.431738190     1.933705420    -0.045926200 
H21 H     1.413106810     2.282735840    -0.022690740 
H22 H     1.273723260     2.482050490    -0.096227100 
H23 H     1.294130560     2.133785470    -0.119513120 
H24 H     1.554018590     2.263443980    -0.128496870 
H25 H     1.532890610     2.613264630    -0.105688240 
H26 H     1.394522030     2.805974100    -0.180293760 
H27 H     1.419069340     2.455650950    -0.202993490 
H28 H     1.676024460     2.587892420    -0.211229940 
H29 H     1.654564520     2.942678280    -0.189269330 
H30 H     1.530064430     3.111605690    -0.267266500 
H31 H     1.564149910     3.179855460    -0.348913070 
H32 H     1.533874770     3.284088640    -0.432992870 
H33 H     1.613491080     3.239874160    -0.520949540 
H34 H     1.911418940     2.613622390    -0.462512010 
H35 H     1.833245700     2.654166730    -0.373712160 

#END
data_-164.901_gel25_2_251_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.3911
_cell_length_b 11.9051
_cell_length_c 23.1278
_cell_angle_alpha 110.838
_cell_angle_beta 85.1459
_cell_angle_gamma 105.5407
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.605203400     0.641448930     0.377779140 
C2 C     0.646655300     0.510014230     0.360926790 
C3 C     0.717463900     0.451301760     0.292381620 
C4 C     0.759692260     0.319845740     0.275045700 
C5 C     0.830601610     0.261177400     0.206527580 
C6 C     0.873936730     0.129898940     0.189316490 
C7 C     0.944713670     0.071064580     0.120808470 
C8 C     0.989787790    -0.059920410     0.103773700 
C9 C     1.059840580    -0.119041270     0.035253130 
C10 C     1.107210500    -0.249635030     0.018441520 
C11 C     1.175451020    -0.309163150    -0.050131930 
C12 C     1.225578020    -0.439291530    -0.066689570 
C13 C     1.289191860    -0.499305790    -0.135420560 
C14 C     1.339784430    -0.629076830    -0.150884460 
C15 C     1.536840590    -0.785585400    -0.235474940 
C16 C     1.692204240    -0.933326820    -0.334254400 
C17 C     1.706591380    -0.961246940    -0.398717410 
C18 C     1.834372780    -1.056328190    -0.436306060 
C19 C     1.949542910    -1.124624260    -0.409438140 
C20 C     1.937790430    -1.098644290    -0.345841990 
C21 C     1.809881920    -1.003353620    -0.307995040 
N1 N     1.395731430    -0.689126250    -0.216385200 
N2 N     1.559559070    -0.836024550    -0.299785360 
N3 N     2.085083470    -1.225732070    -0.449047160 
O1 O     1.634751060    -0.822425950    -0.199669720 
O2 O     2.185188560    -1.284098690    -0.424074670 
O3 O     2.090314220    -1.246039530    -0.504920870 
H1 H     0.555341190     0.681172130     0.426938690 
H2 H     0.818746780     0.703590210     0.367560170 
H3 H     0.409738540     0.641605230     0.351449810 
H4 H     0.432464580     0.450463790     0.372899940 
H5 H     0.838367050     0.512029480     0.389026950 
H6 H     0.931715210     0.510882750     0.280337890 
H7 H     0.525603280     0.449171920     0.264214020 
H8 H     0.545433630     0.260326280     0.287107020 
H9 H     0.951516550     0.322077660     0.303245700 
H10 H     1.044474840     0.320819520     0.194425620 
H11 H     0.638461570     0.258635960     0.178311610 
H12 H     0.660199800     0.070275970     0.201467560 
H13 H     1.066227430     0.132524360     0.217527180 
H14 H     1.157822680     0.130893170     0.108592650 
H15 H     0.751878390     0.067957010     0.092585280 
H16 H     0.776992040    -0.119687560     0.116112030 
H17 H     1.183050840    -0.056689330     0.131939010 
H18 H     1.271744800    -0.059002090     0.022813000 
H19 H     0.865796260    -0.122935590     0.007085720 
H20 H     0.895876930    -0.309547840     0.031105650 
H21 H     1.302129090    -0.245589400     0.046456910 
H22 H     1.385580630    -0.248966450    -0.062975220 
H23 H     0.979482160    -0.314179130    -0.078142490 
H24 H     1.016356890    -0.499205480    -0.053459220 
H25 H     1.423207730    -0.434128250    -0.038981720 
H26 H     1.497437020    -0.440098380    -0.149327370 
H27 H     1.089333730    -0.507381800    -0.163166480 
H28 H     1.131244280    -0.689170920    -0.138121320 
H29 H     1.541376170    -0.624877250    -0.124783670 
H30 H     1.317656910    -0.661232470    -0.247354140 
H31 H     1.470491950    -0.798313700    -0.325079740 
H32 H     1.616197850    -0.907531820    -0.419281710 
H33 H     1.846677500    -1.078717990    -0.485858160 
H34 H     2.029499240    -1.153597460    -0.326567730 
H35 H     1.798936030    -0.981947070    -0.258630970 

#END
data_-164.898_gel25_2_6644_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 31.1906
_cell_length_b 9.4723
_cell_length_c 5.4626
_cell_angle_alpha 124.123
_cell_angle_beta 73.5881
_cell_angle_gamma 75.3551
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.742027730     0.298654900     0.954326060 
C2 C     0.707079620     0.214029070     0.982585700 
C3 C     0.659659410     0.296317580     0.969154560 
C4 C     0.624467980     0.212443420     0.996845330 
C5 C     0.577075520     0.294650910     0.983276920 
C6 C     0.542030070     0.210057360     1.009686210 
C7 C     0.494604070     0.292176110     0.996329400 
C8 C     0.459780030     0.206511330     1.020727230 
C9 C     0.412261530     0.288799780     1.008259390 
C10 C     0.377725250     0.201746910     1.030004240 
C11 C     0.330027380     0.284757020     1.019621880 
C12 C     0.295828030     0.196067270     1.038189230 
C13 C     0.247774100     0.281412500     1.032874900 
C14 C     0.214269860     0.190143100     1.050293280 
C15 C     0.121528780     0.433122120     1.358788160 
C16 C     0.029982950     0.654918640     1.568353020 
C17 C    -0.003930460     0.681388080     1.454602700 
C18 C    -0.055669420     0.833945020     1.690872340 
C19 C    -0.073964550     0.962007670     2.045272470 
C20 C    -0.041150180     0.938619860     2.163554230 
C21 C     0.010754990     0.785790390     1.927424200 
N1 N     0.167714110     0.271582230     1.051417340 
N2 N     0.081547110     0.497420510     1.312751050 
N3 N    -0.128797390     1.124337780     2.297388520 
O1 O     0.116034130     0.510968610     1.642819090 
O2 O    -0.143740200     1.235278360     2.607654120 
O3 O    -0.156538210     1.139676440     2.182951210 
H1 H     0.775577830     0.237283840     0.964158650 
H2 H     0.756998000     0.264342810     0.709264980 
H3 H     0.720389170     0.460955300     1.167429810 
H4 H     0.693590120     0.246507910     1.226267850 
H5 H     0.730008390     0.051095250     0.771494030 
H6 H     0.673118410     0.264001860     0.725427480 
H7 H     0.636664270     0.459398020     1.180485300 
H8 H     0.611031140     0.244769340     1.240542310 
H9 H     0.647500780     0.049384440     0.785488110 
H10 H     0.590501200     0.262714830     0.739936090 
H11 H     0.553958460     0.457662850     1.195115390 
H12 H     0.528640450     0.241821660     1.252855170 
H13 H     0.565167040     0.047048390     0.797654650 
H14 H     0.507977500     0.261048030     0.753737280 
H15 H     0.471340750     0.455108790     1.209159240 
H16 H     0.446498390     0.237235230     1.262911560 
H17 H     0.483052450     0.043598970     0.807423960 
H18 H     0.425510620     0.258987110     0.766908110 
H19 H     0.388822480     0.451587180     1.222686980 
H20 H     0.364646830     0.230832790     1.270605360 
H21 H     0.401143430     0.039001970     0.814673100 
H22 H     0.343021570     0.256935750     0.780204940 
H23 H     0.306373200     0.447253220     1.236498890 
H24 H     0.283139220     0.222723010     1.276358840 
H25 H     0.319405910     0.033574230     0.819669570 
H26 H     0.259907660     0.256315820     0.796357800 
H27 H     0.223492370     0.442817460     1.255107500 
H28 H     0.201310500     0.217433640     1.288061260 
H29 H     0.236905110     0.028741220     0.828890610 
H30 H     0.170786890     0.211194710     0.821441910 
H31 H     0.090424170     0.421972080     1.065591410 
H32 H     0.010664330     0.580858580     1.177767710 
H33 H    -0.082095800     0.855899770     1.606877050 
H34 H    -0.056698980     1.040861060     2.440719940 
H35 H     0.036722480     0.765480030     2.014513740 

#END
data_-164.579_gel25_2_6765_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 12.5354
_cell_length_b 28.4197
_cell_length_c 4.2177
_cell_angle_alpha 78.9371
_cell_angle_beta 49.1697
_cell_angle_gamma 94.1267
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.396488970     0.675823670     0.964108620 
C2 C     0.291661530     0.707216260     1.044391720 
C3 C     0.370268360     0.759574980     0.709383750 
C4 C     0.266377740     0.791273250     0.786462000 
C5 C     0.344962900     0.843607430     0.451447360 
C6 C     0.240882800     0.875193850     0.528005830 
C7 C     0.319286340     0.927548630     0.193413610 
C8 C     0.214966010     0.958969510     0.269026310 
C9 C     0.293168320     1.011380910    -0.064588870 
C10 C     0.188555380     1.042588740     0.009717570 
C11 C     0.266622510     1.095106080    -0.322050820 
C12 C     0.161683490     1.126067610    -0.249381390 
C13 C     0.240030190     1.178781570    -0.577419620 
C14 C     0.133078740     1.208993090    -0.499817370 
C15 C     0.166425650     1.299245450    -0.649067260 
C16 C     0.239123840     1.392472980    -0.940068480 
C17 C     0.342014950     1.433383030    -1.326531810 
C18 C     0.338357640     1.481504340    -1.313679060 
C19 C     0.230884330     1.489072290    -0.910961550 
C20 C     0.128088270     1.449198940    -0.524944090 
C21 C     0.131384740     1.400888930    -0.536519670 
N1 N     0.205223460     1.259704000    -0.804124410 
N2 N     0.250697600     1.345221520    -0.982466250 
N3 N     0.226464050     1.540028840    -0.894798270 
O1 O     0.067358980     1.294492010    -0.259501850 
O2 O     0.136932240     1.545645970    -0.531801680 
O3 O     0.312737330     1.574096200    -1.245851620 
H1 H     0.337541280     0.638648400     1.207330680 
H2 H     0.462335870     0.671482060     0.636076240 
H3 H     0.471924360     0.693268490     0.983756650 
H4 H     0.224823160     0.710039760     1.378338790 
H5 H     0.215063720     0.688322770     1.033964780 
H6 H     0.437283670     0.756790970     0.374959860 
H7 H     0.446905600     0.778529980     0.719749960 
H8 H     0.199389600     0.794036390     1.120890440 
H9 H     0.189781060     0.772281700     0.776140520 
H10 H     0.412203050     0.840852090     0.116927410 
H11 H     0.421302100     0.862659690     0.462426400 
H12 H     0.173544320     0.877914520     0.862647200 
H13 H     0.164627730     0.856130920     0.516743080 
H14 H     0.387038290     0.924838810    -0.141378010 
H15 H     0.395118940     0.946698510     0.205810660 
H16 H     0.146985590     0.961590800     0.604121630 
H17 H     0.139344290     0.939834730     0.255772780 
H18 H     0.361736140     1.008784440    -0.399919450 
H19 H     0.368179710     1.030625910    -0.049667370 
H20 H     0.119584660     1.045021100     0.345583260 
H21 H     0.113941850     1.023412000    -0.006977830 
H22 H     0.336388790     1.092746860    -0.658328010 
H23 H     0.340317230     1.114438680    -0.302949250 
H24 H     0.091295640     1.128133360     0.087783940 
H25 H     0.088628540     1.106895790    -0.271709210 
H26 H     0.311223860     1.177259880    -0.916310720 
H27 H     0.310349960     1.198450540    -0.548914320 
H28 H     0.063436560     1.211379860    -0.165442360 
H29 H     0.062073300     1.190973330    -0.532542970 
H30 H     0.287775840     1.265081010    -1.128664330 
H31 H     0.330068410     1.344827970    -1.294378860 
H32 H     0.425459030     1.427142530    -1.639143390 
H33 H     0.416755560     1.513226480    -1.607993120 
H34 H     0.046155200     1.456467200    -0.218013720 
H35 H     0.052575780     1.369560510    -0.240621820 

#END
data_-164.437_gel25_2_6661_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 29.4053
_cell_length_b 10.2528
_cell_length_c 27.7628
_cell_angle_alpha 103.6637
_cell_angle_beta 140.6187
_cell_angle_gamma 114.8536
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.562271450     1.022063240     0.738824300 
C2 C     0.554392870     0.901260830     0.761557480 
C3 C     0.359385760     0.589724810     0.619692120 
C4 C     0.349657900     0.466167370     0.640890460 
C5 C     0.154594540     0.154499840     0.498944140 
C6 C     0.144012820     0.029069880     0.519175820 
C7 C    -0.050812380    -0.282306280     0.377486710 
C8 C    -0.062789680    -0.410729030     0.396156280 
C9 C    -0.256803920    -0.720700420     0.255332680 
C10 C    -0.270647990    -0.853098580     0.271921310 
C11 C    -0.462848970    -1.159617130     0.133014670 
C12 C    -0.478965170    -1.296824890     0.147083780 
C13 C    -0.666886740    -1.594600690     0.012652460 
C14 C    -0.681092000    -1.729969090     0.027865050 
C15 C    -0.695593190    -1.725452840     0.104121660 
C16 C    -0.807906350    -1.877462940     0.085814670 
C17 C    -1.046466870    -2.254458240    -0.111023670 
C18 C    -0.984357160    -2.133760460    -0.000707820 
C19 C    -0.680817130    -1.631228130     0.309667310 
C20 C    -0.441465830    -1.252559140     0.508336250 
C21 C    -0.502865010    -1.372188240     0.398539370 
N1 N    -0.854214980    -2.004443700    -0.093830520 
N2 N    -0.890689410    -2.031803200    -0.044247600 
N3 N    -0.613053610    -1.499955180     0.428472830 
O1 O    -0.413974890    -1.260508980     0.380222330 
O2 O    -0.345574000    -1.059392140     0.700801570 
O3 O    -0.828193320    -1.838960380     0.248236050 
H1 H     0.702536000     1.243741520     0.841332140 
H2 H     0.302744410     0.573190060     0.475643460 
H3 H     0.686185620     1.341064750     0.880691740 
H4 H     0.817221960     1.355778730     1.026511160 
H5 H     0.436988030     0.594085080     0.624736060 
H6 H     0.096318610     0.134907880     0.354541420 
H7 H     0.476836340     0.897026750     0.756621080 
H8 H     0.612739860     0.921041570     0.906035250 
H9 H     0.232262280     0.159016290     0.503980120 
H10 H    -0.108282560    -0.299720190     0.234013800 
H11 H     0.272418540     0.462242000     0.636341310 
H12 H     0.406864690     0.483144750     0.784045500 
H13 H     0.025988630    -0.278985200     0.381568570 
H14 H    -0.313330240    -0.735311840     0.112964860 
H15 H     0.067957820     0.026804850     0.515923200 
H16 H     0.199683270     0.041966810     0.660542900 
H17 H    -0.182166250    -0.720833980     0.257130600 
H18 H    -0.518814870    -1.171902460    -0.008562880 
H19 H    -0.136335510    -0.409041080     0.395555020 
H20 H    -0.008724680    -0.402459010     0.535561960 
H21 H    -0.392379820    -1.166871590     0.130507810 
H22 H    -0.724200540    -1.608342590    -0.129975290 
H23 H    -0.339589310    -0.843733060     0.276103800 
H24 H    -0.217726110    -0.848920060     0.409662830 
H25 H    -0.604582080    -1.616755730     0.001804890 
H26 H    -0.928394800    -2.042272330    -0.249644710 
H27 H    -0.537681840    -1.270289450     0.161993200 
H28 H    -0.421488310    -1.284585110     0.289136900 
H29 H    -0.813684170    -2.061756760    -0.123215450 
H30 H    -1.087234740    -2.388567470    -0.320833440 
H31 H    -1.120773640    -2.413243820    -0.274123210 
H32 H    -1.282477630    -2.645306520    -0.352706830 
H33 H    -1.165374660    -2.419501720    -0.149383300 
H34 H    -0.208494770    -0.866319480     0.748020390 
H35 H    -0.320243070    -1.083636870     0.549211000 

#END
data_-164.363_gel25_2_8620_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.8613
_cell_length_b 4.1738
_cell_length_c 42.842
_cell_angle_alpha 81.8258
_cell_angle_beta 108.989
_cell_angle_gamma 76.0139
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.947658440     0.720283230     0.536543230 
C2 C     0.739439230     0.891467040     0.541445310 
C3 C     0.764910380     0.835137710     0.578838760 
C4 C     0.557587170     1.005659970     0.584026910 
C5 C     0.583085200     0.949452590     0.621409280 
C6 C     0.375831170     1.121214620     0.626559390 
C7 C     0.401007030     1.065134050     0.663926370 
C8 C     0.193926900     1.238763990     0.669028340 
C9 C     0.218610740     1.182316320     0.706374620 
C10 C     0.011785930     1.358377850     0.711418580 
C11 C     0.035847450     1.300520000     0.748737810 
C12 C    -0.170651560     1.479465340     0.753719720 
C13 C    -0.147121200     1.417177110     0.791005250 
C14 C    -0.355105420     1.599412460     0.795401670 
C15 C    -0.468002360     1.381859230     0.840835320 
C16 C    -0.526739870     1.182122600     0.894170850 
C17 C    -0.434768800     1.120527380     0.929822980 
C18 C    -0.526593430     0.974154840     0.950022180 
C19 C    -0.712507140     0.887812920     0.934564550 
C20 C    -0.806174310     0.946420580     0.899380380 
C21 C    -0.714587790     1.093214370     0.879039350 
N1 N    -0.337857490     1.539309810     0.830714490 
N2 N    -0.423777080     1.330450310     0.875723190 
N3 N    -0.810643190     0.732049600     0.955840770 
O1 O    -0.609151000     1.298596660     0.821186790 
O2 O    -0.958045900     0.621509550     0.941952160 
O3 O    -0.739386310     0.721382370     0.986329550 
H1 H     0.925014920     0.764882980     0.509647220 
H2 H     1.078998250     0.817085460     0.549495910 
H3 H     1.001495890     0.444973790     0.546952260 
H4 H     0.609427180     0.795772080     0.527606090 
H5 H     0.686163920     1.165408930     0.530054960 
H6 H     0.895115450     0.930637040     0.592719960 
H7 H     0.818109190     0.561000230     0.590258760 
H8 H     0.427460500     0.910121990     0.570138250 
H9 H     0.504512460     1.279718880     0.572592230 
H10 H     0.713520030     1.044313560     0.635317210 
H11 H     0.635627890     0.675455800     0.632833190 
H12 H     0.245334070     1.026612360     0.612627830 
H13 H     0.323450910     1.395230280     0.615145190 
H14 H     0.532013910     1.158629760     0.677888740 
H15 H     0.452534990     0.791200020     0.675315710 
H16 H     0.062789920     1.145868210     0.655007000 
H17 H     0.142733230     1.512779870     0.657685780 
H18 H     0.350454290     1.273638540     0.720444410 
H19 H     0.268602850     0.908426440     0.717673880 
H20 H    -0.120269720     1.268131040     0.697241510 
H21 H    -0.037642260     1.632471840     0.700229600 
H22 H     0.168785870     1.388630160     0.763000120 
H23 H     0.083501280     1.026726950     0.759861060 
H24 H    -0.303837670     1.393047280     0.739272970 
H25 H    -0.217463450     1.753796700     0.742807970 
H26 H    -0.013897850     1.501541280     0.805779010 
H27 H    -0.105543120     1.144512790     0.801769340 
H28 H    -0.487717240     1.512505780     0.781223220 
H29 H    -0.400589900     1.874154480     0.785434160 
H30 H    -0.222798560     1.604422850     0.847696920 
H31 H    -0.303090690     1.409408080     0.889644180 
H32 H    -0.289773680     1.188605630     0.941664610 
H33 H    -0.457507200     0.925429300     0.977420100 
H34 H    -0.950581570     0.876156590     0.888247160 
H35 H    -0.785038950     1.140472330     0.851738490 

#END
data_-164.307_gel25_15_4064_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 110.426
_cell_length_b 4.6736
_cell_length_c 38.6943
_cell_angle_alpha 90.0
_cell_angle_beta 12.5179
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.301293400     0.338742440     0.468617960 
C2 C     0.282286840     0.155126450     0.552113520 
C3 C     0.241063810     0.309512400     0.690772450 
C4 C     0.221738980     0.127577410     0.775232330 
C5 C     0.180512530     0.281885480     0.913884200 
C6 C     0.161068080     0.099270720     0.998592990 
C7 C     0.119859710     0.253292500     1.137231120 
C8 C     0.100220000     0.069719860     1.222351880 
C9 C     0.059110180     0.223585660     1.360794520 
C10 C     0.039209000     0.038796100     1.446470390 
C11 C    -0.001649410     0.192922110     1.584347920 
C12 C    -0.021870390     0.006722460     1.670710100 
C13 C    -0.062072200     0.162608370     1.806988720 
C14 C    -0.081915600    -0.027780840     1.892010460 
C15 C    -0.099611160     0.314948630     1.988163190 
C16 C    -0.135660600     0.648669990     2.134256410 
C17 C    -0.184977170     0.765163720     2.285575380 
C18 C    -0.182884090     0.970142660     2.305449520 
C19 C    -0.131032570     1.060599740     2.173033920 
C20 C    -0.081762340     0.948383380     2.022387950 
C21 C    -0.083691250     0.742756410     2.001987190 
N1 N    -0.119602180     0.117611910     2.020853220 
N2 N    -0.141547720     0.443137810     2.124813440 
N3 N    -0.128498440     1.278263080     2.193212920 
O1 O    -0.050119450     0.370081840     1.853238920 
O2 O    -0.082292720     1.363686790     2.073414960 
O3 O    -0.172814270     1.362288300     2.328942500 
H1 H     0.330608210     0.223320080     0.370363770 
H2 H     0.265709570     0.403381340     0.551801480 
H3 H     0.322065230     0.533874640     0.419654240 
H4 H     0.318785970     0.088006430     0.465511940 
H5 H     0.262915950    -0.041992380     0.596458250 
H6 H     0.204528110     0.376961080     0.777481110 
H7 H     0.260426670     0.506773620     0.646490330 
H8 H     0.258285530     0.060168400     0.688477130 
H9 H     0.202399260    -0.069621260     0.819422810 
H10 H     0.144016700     0.349852410     1.000487240 
H11 H     0.199883110     0.478727220     0.869683920 
H12 H     0.197562520     0.031072140     0.911977760 
H13 H     0.141674880    -0.097461070     1.042836000 
H14 H     0.083448720     0.322404320     1.223594610 
H15 H     0.139314360     0.449438270     1.092934390 
H16 H     0.136632410     0.000066170     1.135942010 
H17 H     0.080679080    -0.126139650     1.266864080 
H18 H     0.022811460     0.294541800     1.446866460 
H19 H     0.078746790     0.418588690     1.316175200 
H20 H     0.075511280    -0.033124430     1.360308080 
H21 H     0.019378280    -0.155661480     1.491607700 
H22 H    -0.037818370     0.266627620     1.670135900 
H23 H     0.018309640     0.386053670     1.539083040 
H24 H     0.014319910    -0.068500030     1.584711430 
H25 H    -0.042209760    -0.185566870     1.717024030 
H26 H    -0.098406780     0.239837950     1.893686680 
H27 H    -0.041516520     0.350746810     1.760752840 
H28 H    -0.046028580    -0.101638030     1.806967490 
H29 H    -0.103572080    -0.216685090     1.942415160 
H30 H    -0.160822860     0.077679860     2.133974860 
H31 H    -0.181216200     0.381420750     2.230720720 
H32 H    -0.225231770     0.693429440     2.388179250 
H33 H    -0.220439730     1.061327870     2.420972130 
H34 H    -0.042228840     1.023630710     1.922223150 
H35 H    -0.045929420     0.653486780     1.886126770 

#END
data_-164.299_gel25_33_1127_final 
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 63.6429
_cell_length_b 4.4546
_cell_length_c 7.7109
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.370244170     0.165457260     0.054239920 
C2 C     0.350289180     0.356855530     0.051713230 
C3 C     0.330122750     0.169597940     0.052553060 
C4 C     0.310066740     0.358926440     0.050228680 
C5 C     0.289907590     0.171718350     0.051138290 
C6 C     0.269865540     0.361414830     0.049468450 
C7 C     0.249690990     0.174567260     0.050291220 
C8 C     0.229669440     0.364722000     0.049643470 
C9 C     0.209476040     0.178291660     0.050044450 
C10 C     0.189480470     0.368999640     0.050742540 
C11 C     0.169274520     0.182895040     0.050119580 
C12 C     0.149307300     0.374212070     0.052427500 
C13 C     0.129133700     0.187727640     0.049253510 
C14 C     0.109376420     0.383409740     0.052307270 
C15 C     0.083668620     0.073037680    -0.103505650 
C16 C     0.054508760    -0.257727510    -0.210733270 
C17 C     0.036670380    -0.419456800    -0.156940000 
C18 C     0.025161410    -0.587808580    -0.273706330 
C19 C     0.031470940    -0.595489120    -0.446414210 
C20 C     0.049044840    -0.437378760    -0.502455790 
C21 C     0.060623750    -0.268258260    -0.385755280 
N1 N     0.089918840     0.210768300     0.046460380 
N2 N     0.065210130    -0.093900600    -0.084584990 
N3 N     0.019348930    -0.773934790    -0.570965110 
O1 O     0.093222120     0.097012730    -0.239617290 
O2 O     0.024593080    -0.763566240    -0.723766950 
O3 O     0.004655510    -0.923381840    -0.514903780 
H1 H     0.384390620     0.304653250     0.053807320 
H2 H     0.370788880     0.023297310     0.169898520 
H3 H     0.370955920     0.017755130    -0.059015380 
H4 H     0.350364710     0.501788160    -0.063214710 
H5 H     0.350227880     0.507822940     0.164025560 
H6 H     0.330037950     0.024288600     0.167487320 
H7 H     0.330162790     0.018530180    -0.059880270 
H8 H     0.310162160     0.504192330    -0.064694030 
H9 H     0.310045460     0.509933510     0.162669840 
H10 H     0.289830440     0.025968090     0.165858410 
H11 H     0.289896260     0.021214480    -0.061515320 
H12 H     0.269949550     0.507370570    -0.065157370 
H13 H     0.269882500     0.511746870     0.162209720 
H14 H     0.249637700     0.027817510     0.164588310 
H15 H     0.249626570     0.025068670    -0.062803450 
H16 H     0.229742230     0.511953460    -0.064430610 
H17 H     0.229728740     0.513766210     0.162954110 
H18 H     0.209442840     0.029927490     0.163645110 
H19 H     0.209354730     0.030458870    -0.063762850 
H20 H     0.189551110     0.518216110    -0.062449600 
H21 H     0.189573420     0.515951430     0.164964000 
H22 H     0.169240280     0.032124630     0.162644100 
H23 H     0.169089770     0.037764430    -0.064776670 
H24 H     0.149416130     0.526315690    -0.059423320 
H25 H     0.149418670     0.517885490     0.168086350 
H26 H     0.128852840     0.033802360     0.160219340 
H27 H     0.128714720     0.049405560    -0.067968990 
H28 H     0.109369790     0.533823630    -0.059405190 
H29 H     0.109007160     0.522180190     0.169244780 
H30 H     0.081616190     0.185758310     0.156576600 
H31 H     0.058591310    -0.098424360     0.034172170 
H32 H     0.031863600    -0.412244730    -0.022015360 
H33 H     0.011442130    -0.713059750    -0.234031310 
H34 H     0.053485150    -0.448466430    -0.637580070 
H35 H     0.074280160    -0.144344600    -0.426947380 

#END
data_-164.188_gel25_14_6693_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 33.8755
_cell_length_b 4.3352
_cell_length_c 17.721
_cell_angle_alpha 90.0
_cell_angle_beta 123.173
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.299360600     0.787689110     0.465234230 
C2 C     0.339930950     0.706317750     0.454360870 
C3 C     0.383733130     0.587651830     0.541486200 
C4 C     0.424513350     0.505264990     0.531317710 
C5 C     0.468293240     0.386523750     0.618407650 
C6 C     0.508978910     0.303148480     0.608036190 
C7 C     0.552796440     0.184502890     0.695073140 
C8 C     0.593338180     0.099568140     0.684417330 
C9 C     0.637231920    -0.018437440     0.771434630 
C10 C     0.677586710    -0.105434910     0.760419390 
C11 C     0.721601430    -0.221774260     0.847503060 
C12 C     0.761738690    -0.311257030     0.836076700 
C13 C     0.805931030    -0.423219340     0.923511800 
C14 C     0.845520780    -0.512526740     0.910459930 
C15 C     0.930603560    -0.473777150     1.023632990 
C16 C     1.014833270    -0.502564380     1.154677490 
C17 C     1.044684850    -0.639558860     1.239755670 
C18 C     1.092005370    -0.564510390     1.292556040 
C19 C     1.109913250    -0.350268330     1.260328640 
C20 C     1.081064430    -0.212055320     1.176453230 
C21 C     1.033595440    -0.286764030     1.123302870 
N1 N     0.888349970    -0.615296790     0.993266120 
N2 N     0.967585920    -0.591233100     1.105859500 
N3 N     1.160073140    -0.269274840     1.316036820 
O1 O     0.935278950    -0.268216360     0.982301710 
O2 O     1.174719870    -0.077103040     1.286380730 
O3 O     1.184471210    -0.398649390     1.389151200 
H1 H     0.268554810     0.871304970     0.402069120 
H2 H     0.288393270     0.586537960     0.486688750 
H3 H     0.309840280     0.967762660     0.516093390 
H4 H     0.349503680     0.909618620     0.430906210 
H5 H     0.328148280     0.531370930     0.401522900 
H6 H     0.374182340     0.384263060     0.565055390 
H7 H     0.395572780     0.762684140     0.594405980 
H8 H     0.434041110     0.708684760     0.507737940 
H9 H     0.412634090     0.330309650     0.478376650 
H10 H     0.458750310     0.183494420     0.642102690 
H11 H     0.480257040     0.561708050     0.671307410 
H12 H     0.518496760     0.506072360     0.584263090 
H13 H     0.496996360     0.127832990     0.555159230 
H14 H     0.543251820    -0.017782720     0.719033300 
H15 H     0.564905370     0.360233370     0.747869250 
H16 H     0.602816700     0.301620440     0.660267430 
H17 H     0.581223180    -0.076584310     0.631721950 
H18 H     0.627724560    -0.219593330     0.795860150 
H19 H     0.649514360     0.158325210     0.823997010 
H20 H     0.686969620     0.095299900     0.735650820 
H21 H     0.665331680    -0.283101430     0.708088360 
H22 H     0.712218260    -0.421339690     0.872686370 
H23 H     0.734098360    -0.043302710     0.899622530 
H24 H     0.770890280    -0.112326850     0.810321700 
H25 H     0.749335330    -0.491486710     0.784381190 
H26 H     0.797239710    -0.621695740     0.950178330 
H27 H     0.819084970    -0.241513310     0.974606700 
H28 H     0.854915510    -0.314548030     0.885347080 
H29 H     0.834045350    -0.697714060     0.860799220 
H30 H     0.885836410    -0.784503930     1.029299640 
H31 H     0.959735630    -0.761677950     1.134257010 
H32 H     1.030424770    -0.806359310     1.264367520 
H33 H     1.115287510    -0.667956870     1.358002970 
H34 H     1.096179590    -0.046660480     1.153571640 
H35 H     1.010737560    -0.181933150     1.058143880 

#END
data_-164.176_gel25_2_1764_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 26.617
_cell_length_b 11.5555
_cell_length_c 4.485
_cell_angle_alpha 70.7221
_cell_angle_beta 86.8229
_cell_angle_gamma 120.5173
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.748724500     0.094384180     0.033545820 
C2 C     0.704833510     0.113451770    -0.150128530 
C3 C     0.666471780     0.147250190     0.026601980 
C4 C     0.622452800     0.166687150    -0.155280720 
C5 C     0.584122400     0.200532410     0.021339680 
C6 C     0.540288220     0.220485240    -0.161489650 
C7 C     0.501900130     0.254267850     0.014861870 
C8 C     0.458353470     0.275031560    -0.169334080 
C9 C     0.419817370     0.308475000     0.006998190 
C10 C     0.376647850     0.330309410    -0.178949220 
C11 C     0.337829370     0.362905510    -0.002000360 
C12 C     0.295106190     0.386025920    -0.189992500 
C13 C     0.255730020     0.416461400    -0.010356620 
C14 C     0.213559450     0.439785310    -0.203193340 
C15 C     0.120787750     0.351134850     0.191709210 
C16 C     0.034832660     0.307812460     0.577025610 
C17 C     0.017084580     0.378842820     0.715438210 
C18 C    -0.037564340     0.299503240     0.951222970 
C19 C    -0.075114020     0.147392130     1.050826730 
C20 C    -0.058496880     0.074903240     0.917342440 
C21 C    -0.003736050     0.154090070     0.680797580 
N1 N     0.174796440     0.466594450    -0.034336110 
N2 N     0.090657380     0.396096940     0.340934860 
N3 N    -0.133126160     0.062496260     1.301173380 
O1 O     0.101037620     0.222479850     0.252961090 
O2 O    -0.167292660    -0.069256120     1.365983390 
O3 O    -0.144082080     0.128347230     1.431315430 
H1 H     0.775567080     0.070564850    -0.098093930 
H2 H     0.780267510     0.194513290     0.064944990 
H3 H     0.724262260     0.003463470     0.278354640 
H4 H     0.674697300     0.013006080    -0.184783860 
H5 H     0.730344900     0.202603440    -0.397141740 
H6 H     0.696595760     0.247725280     0.061612160 
H7 H     0.640888560     0.058029470     0.273819140 
H8 H     0.592353870     0.066208620    -0.190258480 
H9 H     0.648076960     0.255890840    -0.402444630 
H10 H     0.614215200     0.300831990     0.056968590 
H11 H     0.558372560     0.111180220     0.268209970 
H12 H     0.510229870     0.120248700    -0.197400780 
H13 H     0.566073480     0.309908200    -0.408274050 
H14 H     0.531950870     0.354212850     0.051837440 
H15 H     0.475919770     0.164588770     0.261162090 
H16 H     0.428390940     0.175231400    -0.206972580 
H17 H     0.484382810     0.364911750    -0.415395020 
H18 H     0.449759240     0.407861320     0.046158790 
H19 H     0.393522820     0.218227280     0.252340700 
H20 H     0.346871440     0.231186970    -0.219295110 
H21 H     0.402998610     0.420968190    -0.423825660 
H22 H     0.367536500     0.461469300     0.040448130 
H23 H     0.311100520     0.271752230     0.241730870 
H24 H     0.265699070     0.287882140    -0.234324780 
H25 H     0.321893180     0.477959760    -0.433026310 
H26 H     0.284593040     0.514156040     0.036509460 
H27 H     0.227858120     0.323475590     0.228926970 
H28 H     0.183974000     0.341965430    -0.246042310 
H29 H     0.239748350     0.533588330    -0.442736760 
H30 H     0.189671700     0.571577230    -0.078466960 
H31 H     0.111183720     0.505634770     0.271686030 
H32 H     0.046645920     0.497489920     0.636374710 
H33 H    -0.051699990     0.352717810     1.059473170 
H34 H    -0.088794950    -0.043362930     1.000513050 
H35 H     0.009849730     0.099711870     0.574734400 

#END
data_-164.165_gel25_33_6_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 7.1857
_cell_length_b 74.0289
_cell_length_c 4.255
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.151041960     0.017645380     1.967086770 
C2 C     0.362387450     0.020111790     1.961827860 
C3 C     0.421848660     0.039610120     1.896607340 
C4 C     0.633029240     0.042228660     1.891177440 
C5 C     0.692460120     0.061722230     1.826101650 
C6 C     0.903680230     0.064330280     1.821921250 
C7 C     0.963362370     0.083814520     1.756727530 
C8 C     1.174605840     0.086412080     1.754475890 
C9 C     1.234593290     0.105879420     1.688573630 
C10 C     1.445854170     0.108465970     1.688851200 
C11 C     1.506082190     0.127904470     1.621166240 
C12 C     1.717360640     0.130481690     1.624455520 
C13 C     1.777279350     0.149866230     1.552230720 
C14 C     1.988898150     0.152148670     1.557957000 
C15 C     2.188634120     0.173420680     1.270870920 
C16 C     2.356332930     0.199398680     1.019043820 
C17 C     2.349783440     0.218245310     0.977550440 
C18 C     2.475962770     0.226920100     0.784448350 
C19 C     2.610594070     0.216717140     0.630419720 
C20 C     2.619679070     0.198078290     0.668014200 
C21 C     2.493412010     0.189331200     0.861506050 
N1 N     2.049680180     0.170465930     1.484601620 
N2 N     2.223855000     0.191740240     1.217767530 
N3 N     2.744768690     0.225829090     0.424883660 
O1 O     2.273531180     0.161228130     1.143053570 
O2 O     2.846915580     0.216376850     0.263183370 
O3 O     2.746927060     0.242396520     0.426713820 
H1 H     0.112498430     0.003622170     2.014473350 
H2 H     0.087086890     0.026071200     2.148723920 
H3 H     0.089220960     0.021469720     1.741651260 
H4 H     0.423286940     0.011234860     1.783022410 
H5 H     0.421189880     0.015762950     2.187260520 
H6 H     0.360858710     0.048509060     2.075343030 
H7 H     0.363151180     0.043972680     1.670906260 
H8 H     0.693930160     0.033326030     1.712472750 
H9 H     0.691576300     0.037858610     2.116913700 
H10 H     0.631245490     0.070632110     2.004393790 
H11 H     0.634340570     0.066083530     1.600019880 
H12 H     0.964929660     0.055409430     1.643843720 
H13 H     0.961690390     0.059975350     2.048138340 
H14 H     0.901593410     0.092746880     1.934136200 
H15 H     0.906016240     0.088151290     1.529946630 
H16 H     1.236433560     0.077452150     1.577579690 
H17 H     1.231797220     0.082102850     1.981552770 
H18 H     1.172053160     0.114858020     1.864500360 
H19 H     1.178319930     0.110158730     1.460719300 
H20 H     1.508478230     0.099437230     1.513860980 
H21 H     1.501951310     0.104250140     1.917239950 
H22 H     1.442601180     0.136968350     1.794763940 
H23 H     1.451353850     0.132076030     1.391738840 
H24 H     1.780864760     0.121331280     1.452411380 
H25 H     1.771973180     0.126431380     1.854859620 
H26 H     1.714213160     0.159174420     1.722095740 
H27 H     1.726932860     0.153816070     1.319454510 
H28 H     2.052489490     0.143140130     1.385669680 
H29 H     2.044719500     0.148608790     1.788965010 
H30 H     1.982550420     0.180890340     1.585514250 
H31 H     2.145070480     0.200712290     1.336389780 
H32 H     2.244323990     0.226096610     1.098522520 
H33 H     2.472362790     0.241379350     0.750534470 
H34 H     2.726126980     0.190584200     0.544755360 
H35 H     2.498450940     0.174900210     0.893356810 

#END
data_-164.074_gel25_2_7834_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 37.992
_cell_length_b 4.2647
_cell_length_c 10.1735
_cell_angle_alpha 110.6296
_cell_angle_beta 44.9524
_cell_angle_gamma 98.9854
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.323111760     0.461128860     0.269978700 
C2 C     0.292718660     0.466765040     0.223756300 
C3 C     0.239533900     0.660726040     0.405850430 
C4 C     0.208826030     0.668204570     0.361180540 
C5 C     0.155666220     0.862220290     0.543205060 
C6 C     0.125073710     0.870534070     0.498126500 
C7 C     0.071894870     1.064311570     0.680005030 
C8 C     0.041472800     1.073992100     0.634362950 
C9 C    -0.011761700     1.266967550     0.816144150 
C10 C    -0.041964500     1.278477080     0.769793870 
C11 C    -0.095306090     1.469666040     0.951638930 
C12 C    -0.125255380     1.483402410     0.904482600 
C13 C    -0.178802470     1.670388110     1.086986230 
C14 C    -0.207979410     1.682194730     1.036317800 
C15 C    -0.299220940     1.694318760     1.254222630 
C16 C    -0.393592310     1.805132550     1.515591160 
C17 C    -0.435238650     2.034205420     1.701468230 
C18 C    -0.483791900     1.969988790     1.798047950 
C19 C    -0.491055830     1.673879120     1.708587370 
C20 C    -0.450456390     1.443957630     1.524960900 
C21 C    -0.401711750     1.507499420     1.427634920 
N1 N    -0.259466400     1.854468870     1.208578700 
N2 N    -0.345943900     1.889404580     1.428572370 
N3 N    -0.542465850     1.603923200     1.810323110 
O1 O    -0.294047900     1.411362940     1.151400440 
O2 O    -0.547751930     1.327069930     1.737667940 
O3 O    -0.577217950     1.826753540     1.962384760 
H1 H     0.360904890     0.321566600     0.137483660 
H2 H     0.327075200     0.717921580     0.329297980 
H3 H     0.304641600     0.340987070     0.380594470 
H4 H     0.290286290     0.206691360     0.160476820 
H5 H     0.312648200     0.580466700     0.109134310 
H6 H     0.241925000     0.921038120     0.469387580 
H7 H     0.219542120     0.546980670     0.520631770 
H8 H     0.206455590     0.407878410     0.297630640 
H9 H     0.228854010     0.781896530     0.246369670 
H10 H     0.158025900     1.122350530     0.607027060 
H11 H     0.135579530     0.748101530     0.657869760 
H12 H     0.122749920     0.610426230     0.434136960 
H13 H     0.145170460     0.984851590     0.383527420 
H14 H     0.074202940     1.324099960     0.744437280 
H15 H     0.051714430     0.949251180     0.794339730 
H16 H     0.039256120     0.814242240     0.569525910 
H17 H     0.061636540     1.189653890     0.520273990 
H18 H    -0.009576770     1.526275980     0.881628360 
H19 H    -0.032030890     1.150218650     0.929821280 
H20 H    -0.043980240     1.019244880     0.703580380 
H21 H    -0.021766610     1.396478360     0.656657660 
H22 H    -0.093372980     1.728353750     1.018805620 
H23 H    -0.115652470     1.350142090     1.064135880 
H24 H    -0.126887040     1.224809720     0.836112680 
H25 H    -0.105074500     1.605261020     0.792954950 
H26 H    -0.177725430     1.929266890     1.157233840 
H27 H    -0.199457580     1.544941780     1.196676990 
H28 H    -0.209939430     1.425229780     0.969334460 
H29 H    -0.188968980     1.810969590     0.929128490 
H30 H    -0.265205970     2.088568830     1.297198730 
H31 H    -0.345847450     2.120675460     1.502245730 
H32 H    -0.429230590     2.264464980     1.770168220 
H33 H    -0.516079500     2.143749660     1.940823850 
H34 H    -0.457506970     1.216577370     1.459879370 
H35 H    -0.369819890     1.332144380     1.285276290 

#END
data_-163.884_gel25_2_4884_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.4653
_cell_length_b 24.8054
_cell_length_c 11.627
_cell_angle_alpha 81.6208
_cell_angle_beta 73.9634
_cell_angle_gamma 114.3184
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.449004140     0.754896580     0.391164040 
C2 C     0.806523070     0.796418900     0.283639300 
C3 C     0.782309400     0.836378830     0.176717920 
C4 C     1.138617610     0.878143760     0.068723640 
C5 C     1.114415600     0.918107210    -0.038136520 
C6 C     1.471180310     0.960014870    -0.145845110 
C7 C     1.447444680     0.999990120    -0.252816100 
C8 C     1.804814800     1.042122470    -0.360085330 
C9 C     1.781530280     1.082030760    -0.467293970 
C10 C     2.139655100     1.124460690    -0.573990110 
C11 C     2.116495380     1.164133530    -0.681597660 
C12 C     2.475491600     1.206924510    -0.787622570 
C13 C     2.450910400     1.245871870    -0.895882740 
C14 C     2.812839350     1.288459330    -1.000554440 
C15 C     2.785935020     1.379502990    -1.102027750 
C16 C     2.773696020     1.465937050    -1.239432530 
C17 C     2.717528320     1.482498860    -1.349551020 
C18 C     2.701786430     1.536772500    -1.383095140 
C19 C     2.742401370     1.575129220    -1.306079010 
C20 C     2.798092330     1.559678710    -1.196817850 
C21 C     2.813972460     1.505286440    -1.162854290 
N1 N     2.795624990     1.325361940    -1.105885900 
N2 N     2.786072710     1.410436760    -1.212638140 
N3 N     2.726428320     1.632819870    -1.341172150 
O1 O     2.775012640     1.398215740    -1.010563610 
O2 O     2.803187790     1.669043140    -1.279827400 
O3 O     2.637166440     1.641477470    -1.429982900 
H1 H     0.473995120     0.726964760     0.466205220 
H2 H     0.335094690     0.782479490     0.431743670 
H3 H     0.258992000     0.723178270     0.358551220 
H4 H     0.918372850     0.767779090     0.246598150 
H5 H     0.994222490     0.826591660     0.319408990 
H6 H     0.670155110     0.865036330     0.213712360 
H7 H     0.594646250     0.806217590     0.140795840 
H8 H     1.250644070     0.849467240     0.031789580 
H9 H     1.326067510     0.908268310     0.104748270 
H10 H     1.001685970     0.946690600    -0.001169750 
H11 H     0.927680480     0.887998340    -0.074404660 
H12 H     1.584090600     0.931443270    -0.182745060 
H13 H     1.657721130     0.990133500    -0.109518280 
H14 H     1.333376460     1.028408400    -0.215857360 
H15 H     1.262033310     0.969883680    -0.289511700 
H16 H     1.919279250     1.013725430    -0.396868710 
H17 H     1.989871990     1.072291500    -0.323346290 
H18 H     1.665447620     1.110216620    -0.430450900 
H19 H     1.598062640     1.051869610    -0.504526390 
H20 H     2.256418910     1.096309990    -0.610502790 
H21 H     2.322586180     1.154779670    -0.536773360 
H22 H     1.997653060     1.192026330    -0.645104330 
H23 H     1.935963910     1.133841960    -0.719525250 
H24 H     2.595278280     1.179062940    -0.823502470 
H25 H     2.655376460     1.237551100    -0.749836850 
H26 H     2.330420140     1.273843000    -0.861203310 
H27 H     2.278514350     1.215511060    -0.935823520 
H28 H     2.931900500     1.260856240    -1.037002160 
H29 H     2.992080190     1.320358910    -0.964908820 
H30 H     2.804541690     1.311369580    -1.183196150 
H31 H     2.795740820     1.390749480    -1.282630530 
H32 H     2.686180220     1.452322330    -1.409071450 
H33 H     2.658945810     1.550022690    -1.467414170 
H34 H     2.828464560     1.590571220    -1.139237180 
H35 H     2.856885430     1.492593290    -1.078515750 

#END
data_-163.830_gel25_2_935_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.1224
_cell_length_b 6.8483
_cell_length_c 6.6006
_cell_angle_alpha 103.052
_cell_angle_beta 95.0563
_cell_angle_gamma 79.1898
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.736538870     0.694139480     0.331435580 
C2 C     0.759785280     0.854164570     0.254826220 
C3 C     0.819937800     0.853287860     0.317700430 
C4 C     0.843609390     1.012676370     0.241633920 
C5 C     0.903747490     1.011736980     0.304421730 
C6 C     0.927406430     1.170707810     0.227562490 
C7 C     0.987535420     1.170048490     0.290296270 
C8 C     1.011188440     1.328323280     0.212242600 
C9 C     1.071283620     1.328246270     0.275236790 
C10 C     1.094935830     1.485587470     0.195628950 
C11 C     1.154945190     1.486506380     0.259526220 
C12 C     1.178607120     1.642719230     0.178078310 
C13 C     1.238383460     1.645371400     0.244697210 
C14 C     1.261247910     1.802011030     0.160923510 
C15 C     1.356317360     1.774137710     0.080213630 
C16 C     1.456047210     1.769551700     0.065759690 
C17 C     1.503566120     1.797261460     0.190471730 
C18 C     1.552813080     1.773404020     0.101680660 
C19 C     1.554860520     1.721230470    -0.114150800 
C20 C     1.508414470     1.693057950    -0.240417090 
C21 C     1.458957320     1.716808550    -0.151952750 
N1 N     1.317991810     1.809807840     0.225253840 
N2 N     1.408110530     1.796649640     0.167958540 
N3 N     1.606961220     1.695913270    -0.209420810 
O1 O     1.346060630     1.725847410    -0.106240760 
O2 O     1.608628450     1.630515930    -0.397982260 
O3 O     1.645873440     1.741751640    -0.094738910 
H1 H     0.693605900     0.697922890     0.284214020 
H2 H     0.758132260     0.540783280     0.268904220 
H3 H     0.740216570     0.718945140     0.501407110 
H4 H     0.736687120     1.005694470     0.315790020 
H5 H     0.754360260     0.828946460     0.084795770 
H6 H     0.843091860     0.701630750     0.256869270 
H7 H     0.825407350     0.878642310     0.487883180 
H8 H     0.820438190     1.164264810     0.302473540 
H9 H     0.838107050     0.987217320     0.071472670 
H10 H     0.926910730     0.860034290     0.243975160 
H11 H     0.909253150     1.037702410     0.474595530 
H12 H     0.904216620     1.322395480     0.287838970 
H13 H     0.921912320     1.144578930     0.057367300 
H14 H     1.010710850     1.018167850     0.230660930 
H15 H     0.993021170     1.196991710     0.460516030 
H16 H     0.987943790     1.480153910     0.271478400 
H17 H     1.005773900     1.301038160     0.041975250 
H18 H     1.094516340     1.176160460     0.216918670 
H19 H     1.076672810     1.356674470     0.445525160 
H20 H     1.071575620     1.637562380     0.253227190 
H21 H     1.089722930     1.456571790     0.025246610 
H22 H     1.178325020     1.334265370     0.203199010 
H23 H     1.160122670     1.517178100     0.429868360 
H24 H     1.154997070     1.794697040     0.233250080 
H25 H     1.173782720     1.611117380     0.007493490 
H26 H     1.262457560     1.493997880     0.191044200 
H27 H     1.243216160     1.681655100     0.414729010 
H28 H     1.238051830     1.953618660     0.216554030 
H29 H     1.257998690     1.769207450    -0.009263250 
H30 H     1.327986830     1.849475160     0.378163410 
H31 H     1.412012330     1.837199640     0.324444210 
H32 H     1.501599670     1.837960740     0.358642360 
H33 H     1.589579940     1.794325930     0.195699030 
H34 H     1.511517400     1.652569330    -0.407483590 
H35 H     1.422571220     1.695538170    -0.247438650 

#END
data_-163.804_gel25_2_1747_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 24.2894
_cell_length_b 4.3672
_cell_length_c 11.6824
_cell_angle_alpha 96.7746
_cell_angle_beta 112.6746
_cell_angle_gamma 72.2112
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.877589060     0.260539850     0.652615130 
C2 C     0.861307100     0.108218630     0.523433610 
C3 C     0.791962810     0.133615530     0.459308720 
C4 C     0.775165250    -0.017737660     0.329950980 
C5 C     0.705839340     0.007772970     0.265832780 
C6 C     0.689084490    -0.142634560     0.136294290 
C7 C     0.619780440    -0.117477570     0.072062450 
C8 C     0.603073310    -0.266359230    -0.057743950 
C9 C     0.533811170    -0.242140320    -0.122022500 
C10 C     0.517157740    -0.388993070    -0.252177750 
C11 C     0.447973570    -0.366636690    -0.316288350 
C12 C     0.431371290    -0.511046720    -0.446864590 
C13 C     0.362353340    -0.492592890    -0.510039840 
C14 C     0.346763150    -0.637135250    -0.640586780 
C15 C     0.263211290    -0.832945020    -0.797475660 
C16 C     0.165797410    -0.969798740    -0.938653520 
C17 C     0.101763530    -0.900257600    -0.963457200 
C18 C     0.065006440    -1.056404180    -1.057592350 
C19 C     0.092282570    -1.284904530    -1.128094420 
C20 C     0.155463790    -1.357408600    -1.105234280 
C21 C     0.192473280    -1.201288760    -1.010932250 
N1 N     0.281357720    -0.627192370    -0.702020240 
N2 N     0.199435830    -0.801386080    -0.842048340 
N3 N     0.053578540    -1.451783890    -1.228017990 
O1 O     0.299242660    -1.021774230    -0.839550010 
O2 O     0.079056150    -1.655212690    -1.287330040 
O3 O    -0.002092190    -1.378035680    -1.246418380 
H1 H     0.927308720     0.239402670     0.696167010 
H2 H     0.852318290     0.516358170     0.648091880 
H3 H     0.865301280     0.144803290     0.713812120 
H4 H     0.888253020    -0.145779450     0.530246460 
H5 H     0.875501040     0.222903840     0.465051730 
H6 H     0.764944450     0.387767680     0.452516210 
H7 H     0.777716300     0.018713280     0.517639840 
H8 H     0.802199750    -0.271818740     0.336799010 
H9 H     0.789443220     0.097262210     0.271718600 
H10 H     0.678788990     0.261799330     0.259215010 
H11 H     0.691573310    -0.107903690     0.323878490 
H12 H     0.716172560    -0.396579480     0.142882430 
H13 H     0.703333730    -0.026718870     0.078281620 
H14 H     0.592667790     0.136385580     0.065854510 
H15 H     0.605565150    -0.234496610     0.129798000 
H16 H     0.630281540    -0.520017870    -0.051589720 
H17 H     0.617202070    -0.148794890    -0.115484010 
H18 H     0.506558980     0.011381320    -0.127653590 
H19 H     0.519745750    -0.361259340    -0.064656450 
H20 H     0.544584530    -0.642121180    -0.246631430 
H21 H     0.531015980    -0.268880580    -0.309640000 
H22 H     0.420449070    -0.113780780    -0.321198020 
H23 H     0.434209440    -0.488964500    -0.259401620 
H24 H     0.459201340    -0.763181500    -0.442020160 
H25 H     0.444731280    -0.387029400    -0.504059480 
H26 H     0.333952890    -0.241599000    -0.515142410 
H27 H     0.349163850    -0.622549260    -0.454835350 
H28 H     0.374102910    -0.888624120    -0.636037450 
H29 H     0.358335940    -0.510252110    -0.699583610 
H30 H     0.250229570    -0.474348520    -0.669660620 
H31 H     0.173887370    -0.637165090    -0.800285960 
H32 H     0.080878750    -0.721772930    -0.908014360 
H33 H     0.015798140    -1.005281940    -1.077533120 
H34 H     0.175072200    -1.536197390    -1.161859570 
H35 H     0.241503620    -1.254464480    -0.991955940 

#END
data_-163.770_gel25_2_4266_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 38.3162
_cell_length_b 9.4513
_cell_length_c 10.362
_cell_angle_alpha 156.0989
_cell_angle_beta 56.7974
_cell_angle_gamma 133.0273
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.325373090     0.996659920     0.733601240 
C2 C     0.293417080     1.064613030     0.761556290 
C3 C     0.241513250     0.904646380     0.785359570 
C4 C     0.209256510     0.971515680     0.813776510 
C5 C     0.157376990     0.811743590     0.837703360 
C6 C     0.125229890     0.880255440     0.867350670 
C7 C     0.073328900     0.720488260     0.891144480 
C8 C     0.041344170     0.791489990     0.922711530 
C9 C    -0.010613780     0.631047370     0.945744640 
C10 C    -0.042389510     0.705294220     0.979839480 
C11 C    -0.094452340     0.542861470     1.000960860 
C12 C    -0.125986450     0.620951210     1.038081530 
C13 C    -0.178239860     0.452966680     1.054319110 
C14 C    -0.209036710     0.535812360     1.092689270 
C15 C    -0.298750340     0.143851160     0.912184310 
C16 C    -0.391343250    -0.241179160     0.784800640 
C17 C    -0.431814130    -0.364274880     0.846546970 
C18 C    -0.479700940    -0.599661560     0.701605290 
C19 C    -0.487473770    -0.714290100     0.492336270 
C20 C    -0.448034050    -0.596068190     0.427842220 
C21 C    -0.399960210    -0.359952280     0.572777050 
N1 N    -0.259317590     0.372379630     1.103284180 
N2 N    -0.344304180    -0.004396070     0.940901850 
N3 N    -0.538183890    -0.964442960     0.337395550 
O1 O    -0.294244890     0.080739950     0.737642680 
O2 O    -0.544196330    -1.104244050     0.123437830 
O3 O    -0.571663610    -1.019332720     0.430990820 
H1 H     0.362207730     1.114059750     0.717423670 
H2 H     0.329877460     1.154202620     0.947722300 
H3 H     0.308548940     0.667494240     0.514034670 
H4 H     0.290423450     0.911738620     0.548049760 
H5 H     0.311684520     1.395284510     0.978542230 
H6 H     0.244468370     1.057279780     0.998879980 
H7 H     0.223184770     0.573608800     0.568170770 
H8 H     0.206322400     0.818903840     0.600262220 
H9 H     0.227621760     1.302574710     1.030952780 
H10 H     0.160305060     0.963668830     1.050795350 
H11 H     0.138950020     0.480473400     0.620183900 
H12 H     0.122335750     0.728672320     0.654433650 
H13 H     0.143667840     1.211617200     1.085023450 
H14 H     0.076215040     0.870954740     1.103374630 
H15 H     0.054802300     0.388788500     0.672891460 
H16 H     0.038544880     0.641837350     0.710890660 
H17 H     0.059856480     1.123353060     1.141367420 
H18 H    -0.007835230     0.779087900     1.156582980 
H19 H    -0.029238780     0.298744700     0.726268010 
H20 H    -0.045006970     0.558729690     0.769747570 
H21 H    -0.023831240     1.037861860     1.200113650 
H22 H    -0.091902440     0.687135450     1.209694920 
H23 H    -0.113170310     0.209788010     0.779586880 
H24 H    -0.128247610     0.479095650     0.830558810 
H25 H    -0.107426980     0.954566850     1.260957690 
H26 H    -0.176516560     0.591433760     1.260349760 
H27 H    -0.197308730     0.118664350     0.829056410 
H28 H    -0.211614860     0.392940560     0.885537980 
H29 H    -0.191619680     0.868002210     1.318502580 
H30 H    -0.264480910     0.417999770     1.244531940 
H31 H    -0.343733120     0.066402860     1.092742680 
H32 H    -0.425416480    -0.273570420     1.010017900 
H33 H    -0.511085890    -0.696279150     0.746904550 
H34 H    -0.455450870    -0.690647270     0.264046770 
H35 H    -0.368967990    -0.265587290     0.525576680 

#END
data_-163.739_gel25_2_2241_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.409
_cell_length_b 24.7354
_cell_length_c 4.3184
_cell_angle_alpha 98.1018
_cell_angle_beta 109.4053
_cell_angle_gamma 73.3798
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.780062100     0.279318070     0.430088510 
C2 C     0.803167270     0.218232520     0.289713130 
C3 C     0.943305490     0.191495550     0.302607470 
C4 C     0.967487980     0.130361050     0.163082270 
C5 C     1.107591710     0.103628260     0.176100310 
C6 C     1.131702440     0.042423680     0.037607110 
C7 C     1.271746290     0.015632620     0.050286610 
C8 C     1.295785880    -0.045673430    -0.086553550 
C9 C     1.435716510    -0.072501580    -0.074825120 
C10 C     1.459681970    -0.133938840    -0.209472190 
C11 C     1.599411340    -0.160720750    -0.199682270 
C12 C     1.623315340    -0.222315960    -0.331693700 
C13 C     1.762645970    -0.248733150    -0.326072430 
C14 C     1.784466210    -0.310350840    -0.457856550 
C15 C     1.977878050    -0.389644640    -0.355120940 
C16 C     2.189762600    -0.460706740    -0.301345610 
C17 C     2.305949980    -0.471292500    -0.374183200 
C18 C     2.398956910    -0.521554760    -0.297208470 
C19 C     2.376164070    -0.561868890    -0.145628050 
C20 C     2.262056260    -0.552304680    -0.071327480 
C21 C     2.168569920    -0.501949570    -0.148079750 
N1 N     1.916227870    -0.336218400    -0.460082350 
N2 N     2.101200660    -0.408950270    -0.387408060 
N3 N     2.474353300    -0.615318900    -0.063625430 
O1 O     1.929831670    -0.417109880    -0.242384260 
O2 O     2.457529440    -0.647576670     0.098990600 
O3 O     2.567680440    -0.624645040    -0.162721620 
H1 H     0.679386640     0.297330200     0.418249090 
H2 H     0.838564820     0.281969650     0.687581350 
H3 H     0.805298140     0.306075060     0.293969210 
H4 H     0.741379900     0.216603800     0.034301420 
H5 H     0.774121590     0.192688380     0.424916060 
H6 H     1.005246910     0.193138370     0.558149060 
H7 H     0.972451050     0.217014840     0.167169130 
H8 H     0.905517980     0.128744270    -0.092389820 
H9 H     0.938285160     0.104887530     0.298615330 
H10 H     1.169604250     0.105350480     0.431467110 
H11 H     1.136742960     0.129005400     0.039902690 
H12 H     1.069613030     0.040687830    -0.217655760 
H13 H     1.102593660     0.017065900     0.174040930 
H14 H     1.333902830     0.017542640     0.305385110 
H15 H     1.300742450     0.040845250    -0.087230340 
H16 H     1.233435510    -0.047608220    -0.341394570 
H17 H     1.266981840    -0.070876970     0.051499380 
H18 H     1.498179450    -0.070327190     0.179760610 
H19 H     1.464330790    -0.047495510    -0.214401610 
H20 H     1.396866100    -0.136152050    -0.463569310 
H21 H     1.431515260    -0.158967080    -0.068921070 
H22 H     1.662452390    -0.158216040     0.053978370 
H23 H     1.627297690    -0.135993550    -0.342395080 
H24 H     1.559661640    -0.224849930    -0.584480920 
H25 H     1.596289600    -0.247145480    -0.187315630 
H26 H     1.827430050    -0.246315930    -0.074632000 
H27 H     1.789066240    -0.224913450    -0.476192930 
H28 H     1.721823450    -0.312994070    -0.710097160 
H29 H     1.761103230    -0.335904430    -0.310820110 
H30 H     1.959016860    -0.314790890    -0.551946390 
H31 H     2.131432500    -0.382669740    -0.484105600 
H32 H     2.322919950    -0.439626560    -0.492445750 
H33 H     2.488530830    -0.530202590    -0.351952290 
H34 H     2.247628800    -0.584562440     0.046505230 
H35 H     2.079612980    -0.493834570    -0.092231010 

#END
data_-163.714_gel25_33_2456_final 
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 56.6219
_cell_length_b 4.1804
_cell_length_c 9.0653
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.427722440     0.749196100     0.562317540 
C2 C     0.405849270     0.828803240     0.470319410 
C3 C     0.383507100     0.869433970     0.563521530 
C4 C     0.361526450     0.949463680     0.472561830 
C5 C     0.339194240     0.990203390     0.565745900 
C6 C     0.317247210     1.071409500     0.474668330 
C7 C     0.294895970     1.112083960     0.567669340 
C8 C     0.272999900     1.195117010     0.476464620 
C9 C     0.250616730     1.235142440     0.569222950 
C10 C     0.228786580     1.320578250     0.477875410 
C11 C     0.206361840     1.358843600     0.570377290 
C12 C     0.184607510     1.447155390     0.478884850 
C13 C     0.162148200     1.480697430     0.571324070 
C14 C     0.140649220     1.570231860     0.477754620 
C15 C     0.100301960     1.773615100     0.510827650 
C16 C     0.058870910     1.916958500     0.583690250 
C17 C     0.041645700     1.869856550     0.693443180 
C18 C     0.019705410     2.012789040     0.682841090 
C19 C     0.014816900     2.205328030     0.561426870 
C20 C     0.031573350     2.255252960     0.451670480 
C21 C     0.053596380     2.112379240     0.461927300 
N1 N     0.118917070     1.598455160     0.563118200 
N2 N     0.080518810     1.763869350     0.602981410 
N3 N    -0.008434490     2.357410130     0.549374090 
O1 O     0.101121050     1.924537840     0.396062060 
O2 O    -0.011151280     2.560503130     0.453380230 
O3 O    -0.023826760     2.272365830     0.636130570 
H1 H     0.443406220     0.721920360     0.493126410 
H2 H     0.431365510     0.937966530     0.642797720 
H3 H     0.425277100     0.525937420     0.623472190 
H4 H     0.402911490     0.639780670     0.388503510 
H5 H     0.408987730     1.048773010     0.407425050 
H6 H     0.386434520     1.058450800     0.645522720 
H7 H     0.380341810     0.649299990     0.626455040 
H8 H     0.358611000     0.760429860     0.390582070 
H9 H     0.364712540     1.169547040     0.409657120 
H10 H     0.342123850     1.178759250     0.647941090 
H11 H     0.335966860     0.769899220     0.628387270 
H12 H     0.314327920     0.883026640     0.392381310 
H13 H     0.320483040     1.291833040     0.412118800 
H14 H     0.297839400     1.299687050     0.650309790 
H15 H     0.291598940     0.891271880     0.629781990 
H16 H     0.270084470     1.007912620     0.393608810 
H17 H     0.276296820     1.416277590     0.414594990 
H18 H     0.253561800     1.421239450     0.652582880 
H19 H     0.247239000     1.013426310     0.630458640 
H20 H     0.225894660     1.135202640     0.394135520 
H21 H     0.232143660     1.543018210     0.417112060 
H22 H     0.209274220     1.542722160     0.654808510 
H23 H     0.202886790     1.135693060     0.630194400 
H24 H     0.181796840     1.264418520     0.393861240 
H25 H     0.188021390     1.671723440     0.419858670 
H26 H     0.164743660     1.662152630     0.657166400 
H27 H     0.158357490     1.254909580     0.627613320 
H28 H     0.137713770     1.387892810     0.393579000 
H29 H     0.143564700     1.797974170     0.421285630 
H30 H     0.117586920     1.476660000     0.658501220 
H31 H     0.081775160     1.631063840     0.695478350 
H32 H     0.045605790     1.719310480     0.787735640 
H33 H     0.006326550     1.978422840     0.766324310 
H34 H     0.027166020     2.406323390     0.358931300 
H35 H     0.066789470     2.148506940     0.377909150 

#END
data_-163.656_gel25_14_5360_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 28.6977
_cell_length_b 4.2026
_cell_length_c 19.1681
_cell_angle_alpha 90.0
_cell_angle_beta 68.3071
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.675634850     0.889845810     0.758786030 
C2 C     0.706700780     0.805593840     0.677092730 
C3 C     0.759027950     0.680011790     0.666029460 
C4 C     0.790398740     0.594688870     0.584507320 
C5 C     0.842700800     0.469030510     0.573456610 
C6 C     0.873954090     0.382695290     0.491946350 
C7 C     0.926277040     0.257136520     0.480786450 
C8 C     0.957356090     0.169203090     0.399313530 
C9 C     1.009738630     0.044303870     0.388000980 
C10 C     1.040593190    -0.045744080     0.306584260 
C11 C     1.093089790    -0.168928340     0.295105710 
C12 C     1.123684400    -0.261524720     0.213759890 
C13 C     1.176399480    -0.380206870     0.202236390 
C14 C     1.206236050    -0.472567260     0.120609880 
C15 C     1.296419260    -0.491287790     0.044992130 
C16 C     1.389812810    -0.560321520    -0.012547650 
C17 C     1.430691450    -0.709827300    -0.002298390 
C18 C     1.478754710    -0.677947600    -0.054934150 
C19 C     1.486294530    -0.494889410    -0.118673750 
C20 C     1.446450320    -0.345057290    -0.129965150 
C21 C     1.398197350    -0.376515620    -0.077315830 
N1 N     1.256965010    -0.581613650     0.107935900 
N2 N     1.342621920    -0.604776340     0.043274940 
N3 N     1.537196960    -0.459720000    -0.174706240 
O1 O     1.291379390    -0.330560130    -0.004605360 
O2 O     1.543027190    -0.285426220    -0.228542580 
O3 O     1.571009960    -0.606875020    -0.164411820 
H1 H     0.638473680     0.978384960     0.765091660 
H2 H     0.670457950     0.681911830     0.795255350 
H3 H     0.694155330     1.073971880     0.779618360 
H4 H     0.710356810     1.015824250     0.641579010 
H5 H     0.686742640     0.626832980     0.657068200 
H6 H     0.755411600     0.469687100     0.701592940 
H7 H     0.779048500     0.858857620     0.686015060 
H8 H     0.793994250     0.805046220     0.548977120 
H9 H     0.770341790     0.415923670     0.564576570 
H10 H     0.839115360     0.259072840     0.609104210 
H11 H     0.862819490     0.648031740     0.593202690 
H12 H     0.877503990     0.592546820     0.456283070 
H13 H     0.853824210     0.203558370     0.472251870 
H14 H     0.922741710     0.047938430     0.516644210 
H15 H     0.946495660     0.436701880     0.500189980 
H16 H     0.960800800     0.378166980     0.363426900 
H17 H     0.937151100    -0.010800330     0.379999430 
H18 H     1.006324000    -0.163742830     0.424154930 
H19 H     1.030056340     0.224937940     0.406909410 
H20 H     1.043839920     0.161880050     0.270386970 
H21 H     1.020340770    -0.227317550     0.287806630 
H22 H     1.089923430    -0.375358120     0.331627420 
H23 H     1.113501270     0.013477840     0.313282080 
H24 H     1.126551230    -0.055730200     0.177209620 
H25 H     1.103427940    -0.445758020     0.195745050 
H26 H     1.174084060    -0.585566570     0.238667770 
H27 H     1.197158680    -0.194445110     0.218428980 
H28 H     1.209423130    -0.267776380     0.084121830 
H29 H     1.187120790    -0.661987130     0.102507520 
H30 H     1.262581560    -0.714611620     0.147777180 
H31 H     1.342459560    -0.735877420     0.087411610 
H32 H     1.424474100    -0.852093780     0.047573210 
H33 H     1.510454670    -0.791407340    -0.047709100 
H34 H     1.453694500    -0.204755750    -0.180136470 
H35 H     1.366891320    -0.262110360    -0.085170420 

#END
data_-163.637_gel25_14_1580_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 27.3923
_cell_length_b 4.166
_cell_length_c 56.303
_cell_angle_alpha 90.0
_cell_angle_beta 19.493
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.373698610     0.055992780     0.646178520 
C2 C     0.271960290     0.157912500     0.713051300 
C3 C     0.353727760     0.237967030     0.698524990 
C4 C     0.252962780     0.340550430     0.765066430 
C5 C     0.334715070     0.420698130     0.750536110 
C6 C     0.233830270     0.524397230     0.817088460 
C7 C     0.315394250     0.604490340     0.802662040 
C8 C     0.214378130     0.709928820     0.869208080 
C9 C     0.295698120     0.789397960     0.854927890 
C10 C     0.194532900     0.897127730     0.921456170 
C11 C     0.275608020     0.974877190     0.907340830 
C12 C     0.174288790     1.085356110     0.973839960 
C13 C     0.255358940     1.158437930     0.959797760 
C14 C     0.152079010     1.269595060     1.026909460 
C15 C     0.180447070     1.195174360     1.056925310 
C16 C     0.250740090     1.174434900     1.067749080 
C17 C     0.354919850     1.283990820     1.036486330 
C18 C     0.346165480     1.197704690     1.064157330 
C19 C     0.232222680     0.999733990     1.123759730 
C20 C     0.128039290     0.888690840     1.155528190 
C21 C     0.136435030     0.974747590     1.127941950 
N1 N     0.226552180     1.335729010     1.015133040 
N2 N     0.267738130     1.272785600     1.036453610 
N3 N     0.222362530     0.906913980     1.153348070 
O1 O     0.073187610     1.022479150     1.107215410 
O2 O     0.124659160     0.721122580     1.203916630 
O3 O     0.312582460     1.020678370     1.125726310 
H1 H     0.312557750     0.000706540     0.658041530 
H2 H     0.451984050     0.246252420     0.606022890 
H3 H     0.436503860    -0.157837220     0.622221890 
H4 H     0.192666310    -0.033704780     0.752953370 
H5 H     0.207788070     0.367337700     0.736950370 
H6 H     0.433200520     0.429609460     0.658553270 
H7 H     0.417929490     0.028419110     0.674640850 
H8 H     0.173516690     0.148876210     0.805014340 
H9 H     0.188799390     0.550021280     0.788912940 
H10 H     0.414387650     0.611894860     0.710476260 
H11 H     0.398603390     0.211041670     0.726855850 
H12 H     0.154068770     0.333350450     0.857176450 
H13 H     0.170034630     0.734168980     0.840717830 
H14 H     0.395527650     0.794756830     0.762389310 
H15 H     0.378737120     0.394378290     0.779299750 
H16 H     0.134037940     0.520001710     0.909542270 
H17 H     0.151270180     0.920410040     0.892462610 
H18 H     0.376566600     0.978223670     0.814335950 
H19 H     0.358152410     0.578419980     0.832051340 
H20 H     0.113300950     0.708913470     0.962152050 
H21 H     0.132525550     1.108898230     0.944147750 
H22 H     0.357555320     1.161630810     0.866315610 
H23 H     0.336639070     0.762479780     0.885210130 
H24 H     0.091782810     0.899546270     1.015004580 
H25 H     0.113991410     1.299322720     0.995692590 
H26 H     0.338599920     1.343343410     0.918529610 
H27 H     0.312804100     0.943541260     0.939609430 
H28 H     0.070350860     1.084431660     1.067847840 
H29 H     0.094043740     1.487651430     1.048224470 
H30 H     0.315791420     1.477142020     0.973981950 
H31 H     0.354068710     1.418090200     0.993926480 
H32 H     0.443422530     1.438245490     0.990015160 
H33 H     0.425484840     1.280102500     1.040633020 
H34 H     0.041023000     0.735333570     1.201769000 
H35 H     0.056641390     0.890935840     1.151890050 

#END
data_-163.628_gel25_14_3368_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.5932
_cell_length_b 10.5999
_cell_length_c 44.8958
_cell_angle_alpha 90.0
_cell_angle_beta 93.8257
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.053020490     0.664667610     0.832218360 
C2 C    -0.110157970     0.728438300     0.856733780 
C3 C     0.079992060     0.820954490     0.875597980 
C4 C    -0.081261150     0.885373080     0.900169690 
C5 C     0.108806350     0.977894850     0.919019150 
C6 C    -0.053090330     1.042584990     0.943509420 
C7 C     0.136689300     1.135095690     0.962390210 
C8 C    -0.026102210     1.200223010     0.986752990 
C9 C     0.163486570     1.292552240     1.005706370 
C10 C    -0.000435440     1.358262730     1.029901680 
C11 C     0.189308720     1.450068510     1.048985600 
C12 C     0.024085830     1.516490820     1.072982710 
C13 C     0.215285240     1.606824930     1.092306130 
C14 C     0.045487900     1.672523080     1.116059250 
C15 C     0.422678890     1.711094970     1.156410960 
C16 C     0.800668420     1.790693720     1.194808780 
C17 C     0.928606650     1.901317190     1.207065220 
C18 C     1.144274160     1.895390350     1.230002570 
C19 C     1.234035300     1.777831360     1.240916930 
C20 C     1.110609440     1.667287630     1.229145250 
C21 C     0.894244580     1.672848050     1.206146370 
N1 N     0.224361950     1.757655950     1.135107420 
N2 N     0.584816640     1.805186430     1.171735330 
N3 N     1.462998760     1.770832930     1.265225550 
O1 O     0.451639150     1.598835410     1.161541810 
O2 O     1.522904140     1.666765160     1.275830740 
O3 O     1.581389740     1.869633520     1.273532460 
H1 H    -0.087776640     0.599312620     0.819082260 
H2 H     0.134811430     0.734484470     0.816879250 
H3 H     0.240715720     0.611195230     0.841725700 
H4 H    -0.195333140     0.656388400     0.871366260 
H5 H    -0.300984190     0.778625800     0.846678070 
H6 H     0.165524240     0.893070130     0.860969280 
H7 H     0.270981550     0.770792360     0.885688360 
H8 H    -0.166765670     0.813224990     0.914785070 
H9 H    -0.272211300     0.935470030     0.890057430 
H10 H     0.194840050     1.049895710     0.904399280 
H11 H     0.299403250     0.927777060     0.929197110 
H12 H    -0.139363200     0.970593670     0.958114540 
H13 H    -0.243569150     1.092739620     0.933313290 
H14 H     0.223827590     1.206844490     0.947776540 
H15 H     0.326578780     1.084879950     0.972688240 
H16 H    -0.113804550     1.128484300     1.001328240 
H17 H    -0.215657430     1.250606220     0.976430150 
H18 H     0.252428670     1.363959270     0.991124020 
H19 H     0.352172460     1.242061990     1.016167960 
H20 H    -0.090383860     1.286869490     1.044411380 
H21 H    -0.188457350     1.409147590     1.019412330 
H22 H     0.280979340     1.521067210     1.034487370 
H23 H     0.375991010     1.399055760     1.059674140 
H24 H    -0.069186230     1.445469480     1.087346260 
H25 H    -0.161512510     1.568301850     1.062268230 
H26 H     0.310782420     1.678171500     1.078198090 
H27 H     0.396791090     1.555012040     1.103600680 
H28 H    -0.046175870     1.602145730     1.130507150 
H29 H    -0.135720890     1.727245760     1.105649890 
H30 H     0.206623910     1.851113100     1.131491720 
H31 H     0.542898120     1.895267780     1.165651590 
H32 H     0.857330400     1.992592020     1.198417170 
H33 H     1.244300810     1.979617440     1.239595340 
H34 H     1.185662330     1.577619730     1.238174540 
H35 H     0.796211890     1.588144170     1.196765560 

#END
data_-163.594_gel25_2_1844_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 26.9013
_cell_length_b 4.5646
_cell_length_c 23.2263
_cell_angle_alpha 65.5312
_cell_angle_beta 37.7587
_cell_angle_gamma 94.4007
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.105156920     0.288470820     0.631043490 
C2 C     0.055854730     0.442332440     0.632647050 
C3 C    -0.020400660     0.137264970     0.675140090 
C4 C    -0.070266940     0.287917060     0.677234750 
C5 C    -0.146534610    -0.017178340     0.719772710 
C6 C    -0.196693450     0.132882070     0.722360240 
C7 C    -0.272938700    -0.171699330     0.764807400 
C8 C    -0.323566020    -0.022707080     0.768177680 
C9 C    -0.399611610    -0.326164240     0.810253110 
C10 C    -0.450862310    -0.178642530     0.814660290 
C11 C    -0.526362700    -0.480060040     0.855863970 
C12 C    -0.578370980    -0.334371040     0.861519810 
C13 C    -0.652388920    -0.631878710     0.900597850 
C14 C    -0.703863030    -0.481379980     0.906198940 
C15 C    -0.719047920    -0.678672470     0.834324510 
C16 C    -0.773013950    -0.999432650     0.809331750 
C17 C    -0.869308100    -1.341954080     0.889038330 
C18 C    -0.852009410    -1.380765310     0.819634200 
C19 C    -0.737362330    -1.074715480     0.668845700 
C20 C    -0.640894360    -0.733530950     0.587885080 
C21 C    -0.657886710    -0.693464430     0.657085620 
N1 N    -0.773253820    -0.755070240     0.940845980 
N2 N    -0.798323790    -0.984646810     0.887898510 
N3 N    -0.718352520    -1.114262910     0.594539540 
O1 O    -0.612391880    -0.371271290     0.705653620 
O2 O    -0.616392100    -0.845853420     0.462436790 
O3 O    -0.805688840    -1.414036110     0.669007470 
H1 H     0.159068460     0.511577320     0.600582480 
H2 H     0.034016250    -0.071288660     0.741041050 
H3 H     0.160241330     0.302826490     0.550578920 
H4 H     0.128731500     0.806649550     0.522271640 
H5 H     0.003555180     0.436021460     0.711254840 
H6 H    -0.093334490    -0.227549520     0.785569030 
H7 H     0.031891860     0.143572660     0.596465800 
H8 H     0.002691250     0.652702500     0.566807650 
H9 H    -0.122508460     0.281598110     0.755900180 
H10 H    -0.219354730    -0.382133780     0.830058410 
H11 H    -0.094246670    -0.010034510     0.640917210 
H12 H    -0.123890280     0.497953750     0.612124730 
H13 H    -0.249022950     0.125409690     0.801299520 
H14 H    -0.345515000    -0.537052340     0.874813050 
H15 H    -0.220510750    -0.162832230     0.685544530 
H16 H    -0.251019840     0.342928540     0.658287490 
H17 H    -0.376158380    -0.032496060     0.847671860 
H18 H    -0.471845150    -0.692210620     0.919816560 
H19 H    -0.346863500    -0.314348630     0.730294820 
H20 H    -0.378680450     0.187892450     0.705309350 
H21 H    -0.503984920    -0.192310940     0.895084330 
H22 H    -0.598162150    -0.847199260     0.964771990 
H23 H    -0.473040980    -0.463458560     0.774800480 
H24 H    -0.506620840     0.033538340     0.752954780 
H25 H    -0.632438460    -0.354270780     0.943448600 
H26 H    -0.724312740    -1.001177180     1.008804070 
H27 H    -0.598086930    -0.604206500     0.817182820 
H28 H    -0.632662840    -0.116176960     0.798050230 
H29 H    -0.760469370    -0.511166030     0.990233660 
H30 H    -0.861705060    -1.012732460     1.046147910 
H31 H    -0.884922650    -1.226474930     0.996587440 
H32 H    -0.958410210    -1.579206940     1.006591380 
H33 H    -0.925188360    -1.642331570     0.879596030 
H34 H    -0.553086440    -0.501747550     0.470928840 
H35 H    -0.584155320    -0.431107620     0.596047620 

#END
data_-163.548_gel25_15_10388_final 
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 54.5364
_cell_length_b 4.5563
_cell_length_c 40.6389
_cell_angle_alpha 90.0
_cell_angle_beta 154.2584
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.430010420     0.723859690     0.555997980 
C2 C     0.383682790     0.915739460     0.484994160 
C3 C     0.327949620     0.751620940     0.412624500 
C4 C     0.281298500     0.941695330     0.341267680 
C5 C     0.225578340     0.777649230     0.268928270 
C6 C     0.178909070     0.968345140     0.197661600 
C7 C     0.123166020     0.804611440     0.125262740 
C8 C     0.076462450     0.996168750     0.054131920 
C9 C     0.020720760     0.832658520    -0.018358770 
C10 C    -0.026031730     1.025303370    -0.089314500 
C11 C    -0.081700970     0.861666430    -0.161911080 
C12 C    -0.128520060     1.055563990    -0.232667140 
C13 C    -0.183873470     0.890447290    -0.305302880 
C14 C    -0.230129400     1.088660330    -0.375254860 
C15 C    -0.288991850     0.757650710    -0.479544340 
C16 C    -0.361305620     0.425688430    -0.592495640 
C17 C    -0.414241350     0.294291560    -0.651013200 
C18 C    -0.437074100     0.101822730    -0.701273880 
C19 C    -0.406864300     0.039087470    -0.693264610 
C20 C    -0.354484840     0.166434070    -0.635866210 
C21 C    -0.331454340     0.359591720    -0.585364180 
N1 N    -0.283090910     0.935023660    -0.445464960 
N2 N    -0.341390540     0.617014480    -0.544310540 
N3 N    -0.430802940    -0.165193180    -0.746331220 
O1 O    -0.252245460     0.728659700    -0.455825040 
O2 O    -0.404377770    -0.206669590    -0.739893390 
O3 O    -0.475917140    -0.282823990    -0.794107360 
H1 H     0.469268490     0.846455320     0.606790520 
H2 H     0.417222340     0.639206620     0.564612780 
H3 H     0.439231830     0.535051230     0.551392150 
H4 H     0.398045890     1.002946330     0.478644420 
H5 H     0.376283210     1.106825910     0.491872970 
H6 H     0.313553790     0.664066720     0.418940720 
H7 H     0.335304170     0.560400480     0.405662210 
H8 H     0.295719310     1.029206990     0.334989970 
H9 H     0.273989630     1.132850360     0.348297250 
H10 H     0.211212430     0.689581500     0.275258020 
H11 H     0.232835530     0.586897670     0.261770500 
H12 H     0.193288210     1.056643410     0.191362540 
H13 H     0.171654050     1.158968820     0.204844410 
H14 H     0.108878490     0.715402610     0.131650030 
H15 H     0.130352350     0.614651340     0.117890950 
H16 H     0.090789420     1.085916810     0.047828760 
H17 H     0.069232340     1.185796140     0.061497510 
H18 H     0.006514040     0.741612200    -0.011945250 
H19 H     0.027867190     0.643998730    -0.025973150 
H20 H    -0.011749030     1.117307980    -0.095567830 
H21 H    -0.033309640     1.213327360    -0.081778320 
H22 H    -0.095862580     0.767883860    -0.155571320 
H23 H    -0.074552040     0.675127200    -0.169811840 
H24 H    -0.114202030     1.150850700    -0.238697040 
H25 H    -0.135961320     1.241101300    -0.224985550 
H26 H    -0.198587380     0.793163650    -0.299944610 
H27 H    -0.176947570     0.709476920    -0.314165790 
H28 H    -0.216157040     1.182481820    -0.381692330 
H29 H    -0.239028230     1.270413970    -0.369223080 
H30 H    -0.314405670     0.953504000    -0.466713430 
H31 H    -0.368712840     0.656805650    -0.558845950 
H32 H    -0.437507240     0.344414450    -0.656838170 
H33 H    -0.477661670    -0.000583690    -0.746418970 
H34 H    -0.332208960     0.112682480    -0.631351140 
H35 H    -0.290926460     0.460277090    -0.540566220 

#END
data_-163.525_gel25_2_340_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 23.8689
_cell_length_b 4.5057
_cell_length_c 22.706
_cell_angle_alpha 26.0957
_cell_angle_beta 95.348
_cell_angle_gamma 96.1102
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.129989460     0.350235000     0.260021760 
C2 C     0.155986790     0.800959400     0.133645900 
C3 C     0.217742080     0.666980400     0.151254190 
C4 C     0.244136930     1.114770960     0.025444790 
C5 C     0.305865210     0.980622670     0.043070780 
C6 C     0.332134580     1.427091570    -0.082680210 
C7 C     0.393870730     1.293845900    -0.065253410 
C8 C     0.419957970     1.738083530    -0.190872520 
C9 C     0.481735040     1.606761940    -0.173757900 
C10 C     0.507589440     2.047992940    -0.299187050 
C11 C     0.569457650     1.920042120    -0.282481170 
C12 C     0.595044410     2.357616950    -0.407670280 
C13 C     0.657112210     2.235762880    -0.391361250 
C14 C     0.681759490     2.676367090    -0.517465060 
C15 C     0.765270800     2.764804630    -0.588841550 
C16 C     0.859898570     2.791897560    -0.633659010 
C17 C     0.915842660     2.606938090    -0.587929850 
C18 C     0.955144730     2.716786300    -0.647935670 
C19 C     0.938604020     3.014642230    -0.754910580 
C20 C     0.883544590     3.201364510    -0.801744910 
C21 C     0.844009780     3.091907180    -0.741814080 
N1 N     0.741201430     2.577408170    -0.505161510 
N2 N     0.823001630     2.663382070    -0.567513010 
N3 N     0.980098240     3.133437690    -0.819155190 
O1 O     0.738634170     2.990995630    -0.672399470 
O2 O     0.963452490     3.351873500    -0.906737660 
O3 O     1.029099650     3.007293710    -0.781481200 
H1 H     0.085917680     0.455741230     0.244733550 
H2 H     0.131516190    -0.184452350     0.343859160 
H3 H     0.152741190     0.426989790     0.290136640 
H4 H     0.152771880     1.333162090     0.050586520 
H5 H     0.131588410     0.726782120     0.103791020 
H6 H     0.221012150     0.134256970     0.234433450 
H7 H     0.242207680     0.741495210     0.181060820 
H8 H     0.240846610     1.647315900    -0.057686890 
H9 H     0.219635200     1.039999520    -0.004286980 
H10 H     0.309179640     0.447749810     0.126385160 
H11 H     0.330410700     1.056986310     0.072472530 
H12 H     0.328777090     1.959969390    -0.166031120 
H13 H     0.307584830     1.350185230    -0.111980210 
H14 H     0.397265750     0.760415460     0.018399850 
H15 H     0.418478720     1.373343310    -0.036482910 
H16 H     0.416454370     2.271494340    -0.274601880 
H17 H     0.395384040     1.657346350    -0.219431070 
H18 H     0.485301930     1.072607450    -0.089609650 
H19 H     0.506376760     1.691166030    -0.145946250 
H20 H     0.503822690     2.582052640    -0.383458720 
H21 H     0.483054630     1.961338350    -0.326637970 
H22 H     0.573352110     1.385147840    -0.197686920 
H23 H     0.594084610     2.012003510    -0.256131650 
H24 H     0.590799000     2.892146760    -0.492606450 
H25 H     0.570645160     2.261924380    -0.433474560 
H26 H     0.661987620     1.702169220    -0.306409070 
H27 H     0.681826790     2.346200400    -0.368791140 
H28 H     0.677913420     3.208825920    -0.602033140 
H29 H     0.658757580     2.573395240    -0.542373240 
H30 H     0.764577690     2.392302740    -0.437275360 
H31 H     0.840828040     2.473043420    -0.495582240 
H32 H     0.928380640     2.375039490    -0.504467190 
H33 H     0.998227740     2.577338490    -0.613806590 
H34 H     0.872183780     3.431440200    -0.885039590 
H35 H     0.801166610     3.233357830    -0.776802240 

#END
data_-163.515_gel25_2_2692_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.1335
_cell_length_b 17.9312
_cell_length_c 24.9415
_cell_angle_alpha 61.2189
_cell_angle_beta 53.9287
_cell_angle_gamma 25.4119
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.467812230     0.357977830     0.304511760 
C2 C     0.764164050     0.308419640     0.314612970 
C3 C     0.636531300     0.321924720     0.388553290 
C4 C     0.931324750     0.272442790     0.399214890 
C5 C     0.803848290     0.285878900     0.473131770 
C6 C     1.100223920     0.235717060     0.483704090 
C7 C     0.973060080     0.249159020     0.557592920 
C8 C     1.271779270     0.197954720     0.568048060 
C9 C     1.144381950     0.211710840     0.641905670 
C10 C     1.446134170     0.159141710     0.652217120 
C11 C     1.317249420     0.173811750     0.726043860 
C12 C     1.622580870     0.119616830     0.736197950 
C13 C     1.488368720     0.136831560     0.810012850 
C14 C     1.799187450     0.081347720     0.818994940 
C15 C     1.652923860     0.166648490     0.908142200 
C16 C     1.452319090     0.243528470     1.013080670 
C17 C     1.269880620     0.256512860     1.083363900 
C18 C     1.205837960     0.316088760     1.122656550 
C19 C     1.324892420     0.363412250     1.091648940 
C20 C     1.505800080     0.351615460     1.022277550 
C21 C     1.570612210     0.291901340     0.982705700 
N1 N     1.672766640     0.099356240     0.888972920 
N2 N     1.505442090     0.182264630     0.977265330 
N3 N     1.257323050     0.426933270     1.133031900 
O1 O     1.758131210     0.207008640     0.868529410 
O2 O     1.359523890     0.469770420     1.104385440 
O3 O     1.102197840     0.433538600     1.193967720 
H1 H     0.566560830     0.346977790     0.251332220 
H2 H     0.519491560     0.272444700     0.327479720 
H3 H     0.085338440     0.493258840     0.327416770 
H4 H     0.714421100     0.393335850     0.289872910 
H5 H     1.145886370     0.174069190     0.289784990 
H6 H     0.685895700     0.237060070     0.413376010 
H7 H     0.254557510     0.456389340     0.413442670 
H8 H     0.881888210     0.357313770     0.374377060 
H9 H     1.313165960     0.137998570     0.374296100 
H10 H     0.852279150     0.201304240     0.498011490 
H11 H     0.422319520     0.420408620     0.498034620 
H12 H     1.052174380     0.320171480     0.458775710 
H13 H     1.481697140     0.101138580     0.458818350 
H14 H     1.019464140     0.165187800     0.582588380 
H15 H     0.592074140     0.383886600     0.582438390 
H16 H     1.226258600     0.281645270     0.542931400 
H17 H     1.652672170     0.063094920     0.543290060 
H18 H     1.187564620     0.128709950     0.667127030 
H19 H     0.764200000     0.346777450     0.666590480 
H20 H     1.404528260     0.241635360     0.626775160 
H21 H     1.826203970     0.023806210     0.627740830 
H22 H     1.355688540     0.092265190     0.751667180 
H23 H     0.938376570     0.309390510     0.750407290 
H24 H     1.586606140     0.200351430     0.710195810 
H25 H     2.001523230    -0.016505500     0.712235540 
H26 H     1.521334610     0.057107740     0.836680790 
H27 H     1.113883360     0.273231620     0.833724830 
H28 H     1.762027900     0.162139930     0.793519870 
H29 H     2.176935430    -0.055583380     0.796871910 
H30 H     1.583009340     0.067484980     0.923168420 
H31 H     1.426962080     0.144923440     1.005452570 
H32 H     1.177915000     0.219356650     1.107127370 
H33 H     1.065911660     0.326726760     1.176662060 
H34 H     1.594477490     0.389480330     0.999906040 
H35 H     1.710433440     0.281910130     0.928885660 

#END
data_-163.487_gel25_4_48_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 28.2431
_cell_length_b 4.1551
_cell_length_c 9.6674
_cell_angle_alpha 90.0
_cell_angle_beta 108.2771
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.674362160     0.247776890     0.350813620 
C2 C     0.704604940     0.349212510     0.251634390 
C3 C     0.758167410     0.446696230     0.335883670 
C4 C     0.788762990     0.548274520     0.237672830 
C5 C     0.842313250     0.645599910     0.321899700 
C6 C     0.872913730     0.745957800     0.223507720 
C7 C     0.926467350     0.843510260     0.307555840 
C8 C     0.957085150     0.941969110     0.208937020 
C9 C     1.010617230     1.040354430     0.292781510 
C10 C     1.041263010     1.136317880     0.193887960 
C11 C     1.094714160     1.236564730     0.277581890 
C12 C     1.125402210     1.329556610     0.178384410 
C13 C     1.178589270     1.434133460     0.262301190 
C14 C     1.208640370     1.524777310     0.161047400 
C15 C     1.298130400     1.546269060     0.189882940 
C16 C     1.390296200     1.639889320     0.254190950 
C17 C     1.431171350     1.787744740     0.357134740 
C18 C     1.478708630     1.760646240     0.346779230 
C19 C     1.485720480     1.584026070     0.232482440 
C20 C     1.445871710     1.435845650     0.129529500 
C21 C     1.398148060     1.462421710     0.139564190 
N1 N     1.259269730     1.630524000     0.238515160 
N2 N     1.343649800     1.679412430     0.272710360 
N3 N     1.536045560     1.554599630     0.220723390 
O1 O     1.293280510     1.370362620     0.085604370 
O2 O     1.541775710     1.376386480     0.126227070 
O3 O     1.569505100     1.710269810     0.306208620 
H1 H     0.636334790     0.179098790     0.287913390 
H2 H     0.691622000     0.042036140     0.418609620 
H3 H     0.671962320     0.443870800     0.423892070 
H4 H     0.685940770     0.550631780     0.182686430 
H5 H     0.705364120     0.151592220     0.177193550 
H6 H     0.776874040     0.245312040     0.405011160 
H7 H     0.757448470     0.644633520     0.410367650 
H8 H     0.770037670     0.749586670     0.168569700 
H9 H     0.789446880     0.350232080     0.163224230 
H10 H     0.861011710     0.444556000     0.391245740 
H11 H     0.841649550     0.844174110     0.396096220 
H12 H     0.854196670     0.946801760     0.154063240 
H13 H     0.873583360     0.547202330     0.149395320 
H14 H     0.945139080     0.643096330     0.377398740 
H15 H     0.925817260     1.043117000     0.381252890 
H16 H     0.938362900     1.141894300     0.138864450 
H17 H     0.957791600     0.742008540     0.135456160 
H18 H     1.029283380     0.841071410     0.363421120 
H19 H     1.009926040     1.241488410     0.365660710 
H20 H     1.022502490     1.334697370     0.122842770 
H21 H     1.042101810     0.934596140     0.121422030 
H22 H     1.113433680     1.039185540     0.349399420 
H23 H     1.093901460     1.439917180     0.349142980 
H24 H     1.106504440     1.525383260     0.105937240 
H25 H     1.126521240     1.125224810     0.107497470 
H26 H     1.197880800     1.240708160     0.335585660 
H27 H     1.177662410     1.642704760     0.330512480 
H28 H     1.190097530     1.720928650     0.089380470 
H29 H     1.211170180     1.320556070     0.092367710 
H30 H     1.264705120     1.776581620     0.325143990 
H31 H     1.343387500     1.821998870     0.356845860 
H32 H     1.425365670     1.925053930     0.445900660 
H33 H     1.510394240     1.873110920     0.425073090 
H34 H     1.452699560     1.300520230     0.042216900 
H35 H     1.366848670     1.349135950     0.060762290 

#END
data_-163.479_gel25_14_5516_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 49.6701
_cell_length_b 4.8914
_cell_length_c 17.1067
_cell_angle_alpha 90.0
_cell_angle_beta 31.7419
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.743021080     0.314065080     0.733515780 
C2 C     0.704624160     0.163491880     0.776337150 
C3 C     0.656977260     0.333587150     0.875442670 
C4 C     0.618340590     0.184936810     0.918795940 
C5 C     0.570719810     0.355027950     1.017819870 
C6 C     0.532209770     0.206452190     1.060613350 
C7 C     0.484553170     0.376197190     1.159696720 
C8 C     0.446235240     0.227836560     1.201638460 
C9 C     0.398491960     0.396988960     1.301017220 
C10 C     0.360423560     0.248954430     1.341848700 
C11 C     0.312524080     0.417226330     1.441932660 
C12 C     0.274747090     0.269627820     1.481453710 
C13 C     0.226565630     0.436670160     1.583252450 
C14 C     0.189444800     0.285721350     1.620848790 
C15 C     0.098042350     0.376079040     1.867773860 
C16 C     0.007276620     0.542053190     2.098832600 
C17 C    -0.026781850     0.737834870     2.152512500 
C18 C    -0.077411190     0.743814900     2.300794850 
C19 C    -0.094434260     0.552440860     2.397096830 
C20 C    -0.061452740     0.357098880     2.346477670 
C21 C    -0.010657720     0.350418400     2.197853260 
N1 N     0.142776520     0.439087640     1.719863700 
N2 N     0.057669340     0.550546040     1.947811400 
N3 N    -0.148086250     0.557801390     2.554595910 
O1 O     0.094036920     0.185187100     1.922938240 
O2 O    -0.163005050     0.373802250     2.634382300 
O3 O    -0.174931270     0.746343570     2.597360930 
H1 H     0.776657090     0.188246700     0.662688130 
H2 H     0.756219250     0.502676850     0.673043880 
H3 H     0.725755990     0.369972680     0.832195850 
H4 H     0.692919920    -0.027385410     0.833692290 
H5 H     0.723235500     0.103882750     0.675520360 
H6 H     0.668653310     0.524790670     0.818173370 
H7 H     0.638301700     0.393220880     0.976433750 
H8 H     0.606687750    -0.006229570     0.976026470 
H9 H     0.637055860     0.125347610     0.817742660 
H10 H     0.582372800     0.546469340     0.960739580 
H11 H     0.551918500     0.414085980     1.119058660 
H12 H     0.520589150     0.014890360     1.117572570 
H13 H     0.551030700     0.147587880     0.959320130 
H14 H     0.496176150     0.568211430     1.102978740 
H15 H     0.465603610     0.434176900     1.261275080 
H16 H     0.434695700     0.035539180     1.258059280 
H17 H     0.465191710     0.170371650     1.099997640 
H18 H     0.410025130     0.589931610     1.244958660 
H19 H     0.379365710     0.453174140     1.403036120 
H20 H     0.349046140     0.055517380     1.397361490 
H21 H     0.379523060     0.193775670     1.239776930 
H22 H     0.323852020     0.611548410     1.386992500 
H23 H     0.293182030     0.470523450     1.544517930 
H24 H     0.263701740     0.074543570     1.535459620 
H25 H     0.293998640     0.218057690     1.378820390 
H26 H     0.237079450     0.632859080     1.530745490 
H27 H     0.206576440     0.482985270     1.687237220 
H28 H     0.178129510     0.092210560     1.675423780 
H29 H     0.207718770     0.239330000     1.519771060 
H30 H     0.144638010     0.598559990     1.678214810 
H31 H     0.065265530     0.702275130     1.890891830 
H32 H    -0.013182800     0.886327250     2.076649870 
H33 H    -0.103935750     0.893138790     2.343399000 
H34 H    -0.075998410     0.211593170     2.424422570 
H35 H     0.015420960     0.200459100     2.156733180 

#END
data_-163.475_gel25_18_12822_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 1/2-x,1/2+y,-z
4 -x,-y,+z
_cell_length_a 9.473
_cell_length_b 51.0124
_cell_length_c 4.4893
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.164834100     0.886707410     0.287698880 
C2 C     0.092469340     0.906968930     0.487176920 
C3 C     0.013943540     0.928135580     0.311238040 
C4 C    -0.058956930     0.948489130     0.508711630 
C5 C    -0.137501680     0.969642240     0.332818050 
C6 C    -0.210786010     0.989924630     0.530647240 
C7 C    -0.289327830     1.011100070     0.355118990 
C8 C    -0.363217510     1.031272970     0.553388690 
C9 C    -0.441543900     1.052502710     0.378284970 
C10 C    -0.516234980     1.072532650     0.577085470 
C11 C    -0.593918250     1.093861830     0.402314870 
C12 C    -0.669578590     1.113723670     0.601699320 
C13 C    -0.745428210     1.135238160     0.426546370 
C14 C    -0.820758360     1.154809070     0.630155030 
C15 C    -0.838025640     1.200656750     0.467198670 
C16 C    -0.890879390     1.244662570     0.243483780 
C17 C    -0.978416650     1.257551740     0.036913640 
C18 C    -0.961036590     1.283921820    -0.023236160 
C19 C    -0.855149680     1.297678670     0.124067540 
C20 C    -0.767436550     1.285341680     0.329102120 
C21 C    -0.784556830     1.258901600     0.390054800 
N1 N    -0.891984980     1.175778990     0.468393670 
N2 N    -0.915585690     1.218052140     0.290809190 
N3 N    -0.836000320     1.325653660     0.061069550 
O1 O    -0.733591040     1.206897180     0.608527040 
O2 O    -0.738756580     1.337043540     0.186205550 
O3 O    -0.918482890     1.336033750    -0.113419730 
H1 H     0.219877730     0.871825780     0.418889160 
H2 H     0.088018750     0.876645720     0.146005160 
H3 H     0.242425210     0.896017050     0.141323920 
H4 H     0.171167130     0.916322760     0.631317080 
H5 H     0.018003710     0.897061850     0.636478750 
H6 H    -0.064796690     0.918791720     0.166728760 
H7 H     0.088409060     0.938075130     0.161847450 
H8 H     0.019815420     0.957821210     0.653172640 
H9 H    -0.133357160     0.938529790     0.658032930 
H10 H    -0.216072560     0.960309880     0.187868660 
H11 H    -0.063078180     0.979651980     0.184012400 
H12 H    -0.132250770     0.999241330     0.675796720 
H13 H    -0.285248460     0.979902050     0.679279430 
H14 H    -0.367532230     1.001781810     0.209168500 
H15 H    -0.214800960     1.021199490     0.207337680 
H16 H    -0.285085120     1.040550890     0.699806560 
H17 H    -0.437912610     1.021161560     0.700721040 
H18 H    -0.519217450     1.043227360     0.230726500 
H19 H    -0.366740170     1.062717200     0.232185940 
H20 H    -0.438687060     1.081732410     0.725469420 
H21 H    -0.591431700     1.062314280     0.722322950 
H22 H    -0.670892280     1.084685540     0.252374890 
H23 H    -0.518601100     1.104227550     0.258930520 
H24 H    -0.592763660     1.122762280     0.752922680 
H25 H    -0.745698180     1.103372170     0.743671160 
H26 H    -0.822315360     1.126456810     0.273603270 
H27 H    -0.669379970     1.146025900     0.290036420 
H28 H    -0.744487780     1.163959050     0.779758060 
H29 H    -0.899598790     1.144855780     0.767492370 
H30 H    -0.978563740     1.171346050     0.348690750 
H31 H    -1.000387340     1.210777290     0.183207270 
H32 H    -1.060708610     1.246673620    -0.076971540 
H33 H    -1.027507130     1.294041410    -0.181416650 
H34 H    -0.686306430     1.296640160     0.439372000 
H35 H    -0.717554630     1.249032230     0.548291350 

#END
data_-163.319_gel25_2_8102_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.2867
_cell_length_b 4.2279
_cell_length_c 37.6988
_cell_angle_alpha 94.2938
_cell_angle_beta 131.8508
_cell_angle_gamma 66.5838
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.276346740     0.617035120     0.326158490 
C2 C     0.316141960     0.656738420     0.294648540 
C3 C     0.129274000     0.903820220     0.242102160 
C4 C     0.167486010     0.945683510     0.210284330 
C5 C    -0.019314940     1.192800280     0.157762180 
C6 C     0.019266390     1.235436280     0.126052710 
C7 C    -0.167389260     1.482332450     0.073510360 
C8 C    -0.128305660     1.526246130     0.041960940 
C9 C    -0.314844710     1.772369720    -0.010635760 
C10 C    -0.275133570     1.817999840    -0.041979370 
C11 C    -0.461676860     2.062370090    -0.094676350 
C12 C    -0.421256650     2.110100870    -0.125782350 
C13 C    -0.608286090     2.350270680    -0.178661490 
C14 C    -0.564364110     2.395383510    -0.209019430 
C15 C    -0.774310150     2.502244660    -0.298856440 
C16 C    -1.032207060     2.707780130    -0.391863650 
C17 C    -1.213711130     2.994813330    -0.432968670 
C18 C    -1.301425910     2.983299660    -0.480699000 
C19 C    -1.207380400     2.682212320    -0.487673480 
C20 C    -1.027940550     2.395488020    -0.447597450 
C21 C    -0.939502420     2.406074250    -0.399677900 
N1 N    -0.740850680     2.618657510    -0.259873160 
N2 N    -0.954132420     2.741291350    -0.345036170 
N3 N    -1.299716730     2.667992580    -0.538214450 
O1 O    -0.657462320     2.219823900    -0.293496980 
O2 O    -1.220757800     2.389598820    -0.543418920 
O3 O    -1.450771860     2.935783840    -0.572371820 
H1 H     0.412140780     0.439819720     0.363465560 
H2 H     0.210585740     0.877178000     0.329839830 
H3 H     0.173848350     0.505044480     0.309332250 
H4 H     0.385977320     0.391811820     0.292486470 
H5 H     0.422872620     0.760731920     0.312934260 
H6 H     0.059179880     1.169023830     0.244224590 
H7 H     0.022386200     0.799836840     0.223755430 
H8 H     0.237595360     0.680444600     0.208182800 
H9 H     0.274408450     1.049575490     0.228667720 
H10 H    -0.089675970     1.457831670     0.159857130 
H11 H    -0.126089500     1.088532240     0.139319090 
H12 H     0.089789850     0.970400190     0.123991980 
H13 H     0.125972220     1.339897410     0.144506000 
H14 H    -0.238321960     1.747028350     0.075562210 
H15 H    -0.273825970     1.377198260     0.054971830 
H16 H    -0.056979230     1.261517800     0.039996600 
H17 H    -0.022127490     1.632010640     0.060483070 
H18 H    -0.386771450     2.036636410    -0.008693430 
H19 H    -0.420603230     1.665604010    -0.029265660 
H20 H    -0.202497190     1.553677110    -0.043759470 
H21 H    -0.169945680     1.926114260    -0.023420370 
H22 H    -0.535206060     2.326159920    -0.092965590 
H23 H    -0.566217890     1.952857510    -0.113387910 
H24 H    -0.346552650     1.846163560    -0.127202650 
H25 H    -0.317746400     2.222163410    -0.107236600 
H26 H    -0.684850910     2.614977350    -0.177781910 
H27 H    -0.709974270     2.235059790    -0.197697380 
H28 H    -0.491079330     2.133405640    -0.210762640 
H29 H    -0.465383370     2.515623120    -0.191637290 
H30 H    -0.840929420     2.853800210    -0.265744200 
H31 H    -1.039690110     2.967682740    -0.345159400 
H32 H    -1.286037750     3.228534420    -0.427191910 
H33 H    -1.440770930     3.201830500    -0.512565800 
H34 H    -0.959090490     2.165969070    -0.454401540 
H35 H    -0.800491180     2.186332780    -0.368199830 

#END
data_-163.233_gel25_14_1064_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 7.759
_cell_length_b 5.1536
_cell_length_c 55.0867
_cell_angle_alpha 90.0
_cell_angle_beta 84.2886
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.255856340     0.860777950     0.376489380 
C2 C     0.407939770     0.961041420     0.359228820 
C3 C     0.409894730     0.853092260     0.333315600 
C4 C     0.561429740     0.952407080     0.315893450 
C5 C     0.563337030     0.844566620     0.289986710 
C6 C     0.714591360     0.944836240     0.272564760 
C7 C     0.716748120     0.837095560     0.246652340 
C8 C     0.867523300     0.938790700     0.229226700 
C9 C     0.870155560     0.830799140     0.203317900 
C10 C     1.020283960     0.934343040     0.185885210 
C11 C     1.023674960     0.825364410     0.160005930 
C12 C     1.173019160     0.931089650     0.142560730 
C13 C     1.177591430     0.818997610     0.116797560 
C14 C     1.327436180     0.928059090     0.099648640 
C15 C     1.288387080     0.966778960     0.056097460 
C16 C     1.275168190     0.929838260     0.010892420 
C17 C     1.334647680     0.780141000    -0.009609750 
C18 C     1.303575770     0.856390030    -0.032826570 
C19 C     1.212055270     1.084672660    -0.035706670 
C20 C     1.152033790     1.235606240    -0.015705710 
C21 C     1.182908610     1.159756860     0.007605070 
N1 N     1.336275360     0.820815750     0.075056120 
N2 N     1.312175130     0.838926980     0.033631590 
N3 N     1.178803770     1.166906610    -0.060288810 
O1 O     1.229555420     1.185133840     0.058737520 
O2 O     1.099305310     1.370025260    -0.062281880 
O3 O     1.232578620     1.027509890    -0.077441620 
H1 H     0.257480060     0.941069260     0.394833560 
H2 H     0.131988540     0.913102360     0.369900250 
H3 H     0.259545640     0.649153830     0.377992480 
H4 H     0.530141250     0.911227040     0.366522890 
H5 H     0.403617210     1.173550110     0.358532790 
H6 H     0.287576380     0.902701060     0.326003040 
H7 H     0.414327000     0.640385180     0.333990700 
H8 H     0.683684370     0.902789250     0.323216120 
H9 H     0.556898380     1.165092870     0.315236990 
H10 H     0.440938170     0.893686060     0.282680280 
H11 H     0.568310530     0.631913880     0.290626450 
H12 H     0.836991440     0.895940700     0.279879810 
H13 H     0.709479050     1.157493810     0.271924260 
H14 H     0.594106780     0.885178100     0.239364580 
H15 H     0.722568780     0.624492350     0.247272280 
H16 H     0.990153560     0.891235940     0.236538270 
H17 H     0.861420100     1.151384630     0.228583700 
H18 H     0.747199770     0.877188140     0.196040840 
H19 H     0.877252380     0.618304990     0.203937960 
H20 H     1.143201170     0.888904340     0.193207050 
H21 H     1.012711640     1.146810200     0.185200670 
H22 H     0.900389030     0.869179560     0.152712750 
H23 H     1.032694750     0.613129420     0.160654990 
H24 H     1.296164520     0.888803750     0.149940060 
H25 H     1.163268600     1.143363090     0.141773710 
H26 H     1.054882590     0.859220360     0.109223570 
H27 H     1.191499520     0.607876380     0.117424680 
H28 H     1.450273590     0.884961550     0.106861380 
H29 H     1.316842210     1.138947800     0.098190220 
H30 H     1.384450120     0.640927840     0.072172410 
H31 H     1.361941410     0.658182850     0.033542610 
H32 H     1.405929780     0.602421830    -0.007197650 
H33 H     1.348605110     0.743240160    -0.048714660 
H34 H     1.081376140     1.411739330    -0.018625150 
H35 H     1.137325650     1.274340160     0.023305810 

#END
data_-163.224_gel25_18_708_final 
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 50.9594
_cell_length_b 9.4891
_cell_length_c 4.4873
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.613203540     0.834787010     0.211214580 
C2 C     0.592966350     0.907324130     0.011530450 
C3 C     0.571789750     0.985869960     0.187431590 
C4 C     0.551460430     1.058942060    -0.010247350 
C5 C     0.530297400     1.137506700     0.165608680 
C6 C     0.510039490     1.210961410    -0.032424460 
C7 C     0.488854140     1.289523500     0.143065790 
C8 C     0.468706100     1.363581550    -0.055405630 
C9 C     0.447466350     1.441929320     0.119658860 
C10 C     0.427461760     1.516786120    -0.079340420 
C11 C     0.406122270     1.594493050     0.095388440 
C12 C     0.386286360     1.670315940    -0.104191240 
C13 C     0.364760650     1.746194100     0.070914540 
C14 C     0.345216250     1.821685990    -0.132888270 
C15 C     0.299351660     1.838824250     0.031298590 
C16 C     0.255331620     1.891648830     0.255848200 
C17 C     0.242426660     1.979640690     0.461346290 
C18 C     0.216047960     1.962173430     0.522426860 
C19 C     0.202298270     1.855739540     0.377148220 
C20 C     0.214650820     1.767570690     0.173202150 
C21 C     0.241099560     1.784776510     0.111321070 
N1 N     0.324235280     1.892948610     0.028818210 
N2 N     0.281949910     1.916480780     0.207469640 
N3 N     0.174314310     1.836495870     0.441145160 
O1 O     0.293110830     1.734173730    -0.108827920 
O2 O     0.162834510     1.740215380     0.314125800 
O3 O     0.164017330     1.917939730     0.618298770 
H1 H     0.628092940     0.779732030     0.080047770 
H2 H     0.623290280     0.911309390     0.353233310 
H3 H     0.603842070     0.757365980     0.357401450 
H4 H     0.583587770     0.828915990    -0.132930590 
H5 H     0.602925000     0.981619810    -0.137582950 
H6 H     0.581158330     1.064320440     0.332261860 
H7 H     0.561798580     0.911574710     0.336633400 
H8 H     0.542103630     0.980459400    -0.155029240 
H9 H     0.561471380     1.133171910    -0.159379710 
H10 H     0.539654360     1.215788050     0.310878810 
H11 H     0.520236030     1.063254360     0.314224490 
H12 H     0.500698230     1.132715560    -0.177894520 
H13 H     0.520113710     1.285252420    -0.180866520 
H14 H     0.498196760     1.367438720     0.289336640 
H15 H     0.478703070     1.215169320     0.290655530 
H16 H     0.459403930     1.285737980    -0.202143440 
H17 H     0.478869200     1.438103370    -0.202545750 
H18 H     0.456765670     1.519314390     0.267536920 
H19 H     0.437200140     1.367300650     0.265563660 
H20 H     0.418238220     1.439526010    -0.228043180 
H21 H     0.437731910     1.591806740    -0.224382510 
H22 H     0.415321940     1.671179850     0.245646600 
H23 H     0.395704740     1.519354510     0.238574560 
H24 H     0.377224680     1.593787020    -0.255731400 
H25 H     0.396689810     1.746255140    -0.245962940 
H26 H     0.373564670     1.822797140     0.224172200 
H27 H     0.353921060     1.670332930     0.207216720 
H28 H     0.336043140     1.745701010    -0.282807750 
H29 H     0.355221640     1.900343780    -0.270023360 
H30 H     0.328668350     1.979704530     0.147547480 
H31 H     0.289225740     2.001464140     0.314028060 
H32 H     0.253299310     2.062357950     0.573653060 
H33 H     0.205916280     2.028989810     0.679801620 
H34 H     0.203357500     1.686021350     0.064502650 
H35 H     0.250980980     1.717425940    -0.046095070 

#END
data_-163.156_gel25_2_9281_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.7112
_cell_length_b 22.0348
_cell_length_c 14.0633
_cell_angle_alpha 117.0123
_cell_angle_beta 63.2644
_cell_angle_gamma 117.368
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.082768480     0.251695640     0.864164550 
C2 C     0.266917020     0.198561290     0.772663510 
C3 C     0.199376200     0.170546840     0.660843660 
C4 C     0.382713530     0.117408170     0.568691670 
C5 C     0.315289670     0.089427210     0.456898790 
C6 C     0.499815590     0.036500330     0.364719860 
C7 C     0.432551490     0.008437680     0.252881880 
C8 C     0.618858120    -0.044153540     0.160648530 
C9 C     0.551301350    -0.072414690     0.048810160 
C10 C     0.739921630    -0.124562760    -0.043502550 
C11 C     0.671091130    -0.153194910    -0.155207190 
C12 C     0.862450910    -0.204814910    -0.247631150 
C13 C     0.789452970    -0.234166920    -0.358738060 
C14 C     0.984286190    -0.285412090    -0.450012710 
C15 C     0.622403150    -0.368988800    -0.570162640 
C16 C     0.326029910    -0.441998730    -0.716734340 
C17 C     0.355897650    -0.453176950    -0.827160680 
C18 C     0.106729740    -0.504769420    -0.874880730 
C19 C    -0.176148580    -0.545846150    -0.811950800 
C20 C    -0.210926670    -0.535729680    -0.702684160 
C21 C     0.038430870    -0.484054880    -0.654548700 
N1 N     0.914622430    -0.315072820    -0.556326610 
N2 N     0.588767000    -0.388869470    -0.675101860 
N3 N    -0.441676820    -0.600619880    -0.862001320 
O1 O     0.415251650    -0.396989590    -0.498184490 
O2 O    -0.691076980    -0.634896330    -0.803771930 
O3 O    -0.398701110    -0.608937590    -0.959315970 
H1 H     0.135707940     0.270890410     0.942962780 
H2 H     0.157564610     0.298662570     0.839432260 
H3 H    -0.189068280     0.226743190     0.880578770 
H4 H     0.193299860     0.152889020     0.800553860 
H5 H     0.537676780     0.224306120     0.759881580 
H6 H     0.272773640     0.216226920     0.632886560 
H7 H    -0.071571110     0.144727530     0.673534040 
H8 H     0.309273070     0.071755820     0.596698480 
H9 H     0.653576970     0.143271430     0.556092130 
H10 H     0.388044950     0.135083210     0.428996890 
H11 H     0.044545020     0.063398710     0.469395060 
H12 H     0.427321070    -0.009125280     0.392650070 
H13 H     0.770558230     0.062579020     0.352228210 
H14 H     0.503925640     0.054071890     0.225126940 
H15 H     0.161984290    -0.017902000     0.265236130 
H16 H     0.548088380    -0.089709090     0.188486750 
H17 H     0.889454400    -0.017726210     0.148207660 
H18 H     0.620478460    -0.026856840     0.021201130 
H19 H     0.280965300    -0.099202030     0.061083710 
H20 H     0.671826200    -0.169971140    -0.015733740 
H21 H     1.010360610    -0.097643900    -0.056036980 
H22 H     0.737026400    -0.107824950    -0.182749250 
H23 H     0.401146700    -0.180629360    -0.142929810 
H24 H     0.798213120    -0.249907980    -0.219763930 
H25 H     1.132758370    -0.177191310    -0.260488210 
H26 H     0.851627830    -0.189581330    -0.387412090 
H27 H     0.521335410    -0.263248420    -0.346903020 
H28 H     0.919441690    -0.330583240    -0.422839730 
H29 H     1.254567410    -0.258028450    -0.465779510 
H30 H     1.080022580    -0.293208590    -0.617743260 
H31 H     0.775762390    -0.362056610    -0.728389630 
H32 H     0.577303410    -0.420898730    -0.875626630 
H33 H     0.126592100    -0.513855400    -0.959554990 
H34 H    -0.434032300    -0.568619740    -0.656284250 
H35 H     0.015617890    -0.475505820    -0.570001740 

#END
data_-163.097_gel25_14_5371_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 6.9314
_cell_length_b 49.1538
_cell_length_c 10.6515
_cell_angle_alpha 90.0
_cell_angle_beta 36.9171
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.407767810     0.365032230     0.978488740 
C2 C     0.509671870     0.377155020     0.799334830 
C3 C     0.584645670     0.407600190     0.767701390 
C4 C     0.687173700     0.419923480     0.588691160 
C5 C     0.762242540     0.450356290     0.557023310 
C6 C     0.865895710     0.462625860     0.377444710 
C7 C     0.940912430     0.493060530     0.345617800 
C8 C     1.046317990     0.505253200     0.165191300 
C9 C     1.120712150     0.535701510     0.133417780 
C10 C     1.228425310     0.547796410    -0.048110600 
C11 C     1.301098250     0.578275520    -0.079306110 
C12 C     1.411579050     0.590258900    -0.262145620 
C13 C     1.479572770     0.620804330    -0.291091810 
C14 C     1.590820050     0.632330220    -0.475136750 
C15 C     1.487357250     0.678821360    -0.495479430 
C16 C     1.444855990     0.728846270    -0.517513070 
C17 C     1.514855400     0.754563370    -0.502759290 
C18 C     1.405212350     0.778075730    -0.502474740 
C19 C     1.223433970     0.775997700    -0.517093490 
C20 C     1.151410620     0.750797650    -0.531851620 
C21 C     1.260984280     0.727174050    -0.532226730 
N1 N     1.652131240     0.661534220    -0.503834340 
N2 N     1.564660380     0.706187950    -0.516627810 
N3 N     1.105991100     0.800857920    -0.516625540 
O1 O     1.295242580     0.670953120    -0.473698720 
O2 O     0.932552120     0.798357020    -0.518627520 
O3 O     1.188197690     0.822728890    -0.514206650 
H1 H     0.356150840     0.343293500     0.997431790 
H2 H     0.596683490     0.367547840     0.950686790 
H3 H     0.191585560     0.375038180     1.126787360 
H4 H     0.319518130     0.373822160     0.828730400 
H5 H     0.721572330     0.366330110     0.653856390 
H6 H     0.774818370     0.410960820     0.738402850 
H7 H     0.372617910     0.418456470     0.913199810 
H8 H     0.496970020     0.416553270     0.618053970 
H9 H     0.899126010     0.409049910     0.443309350 
H10 H     0.951963750     0.453736880     0.528102870 
H11 H     0.550106270     0.461247260     0.702193740 
H12 H     0.676328460     0.459225030     0.406247890 
H13 H     1.078146080     0.451734320     0.232306180 
H14 H     1.129691370     0.496477460     0.317541230 
H15 H     0.728325330     0.503973950     0.490441820 
H16 H     0.857888290     0.501785140     0.193009270 
H17 H     1.259268440     0.494360090     0.020358630 
H18 H     1.308028420     0.539197200     0.106617400 
H19 H     0.907271060     0.546618430     0.277816980 
H20 H     1.041738370     0.544206660    -0.021762880 
H21 H     1.442645250     0.536938640    -0.192619820 
H22 H     1.486305710     0.581922810    -0.104337910 
H23 H     1.086261110     0.589165270     0.064504630 
H24 H     1.227345540     0.586446330    -0.237764100 
H25 H     1.627959720     0.579492670    -0.406335790 
H26 H     1.662851860     0.624916250    -0.314979350 
H27 H     1.262287450     0.631691300    -0.149469500 
H28 H     1.407196210     0.628717320    -0.450790650 
H29 H     1.811168780     0.622270050    -0.620856390 
H30 H     1.809158340     0.668787420    -0.521990090 
H31 H     1.727209820     0.710420240    -0.533815580 
H32 H     1.656721200     0.755996220    -0.491386760 
H33 H     1.457197710     0.797939700    -0.491146130 
H34 H     1.009648060     0.749952820    -0.542999620 
H35 H     1.207465540     0.707481080    -0.543581140 

#END
data_-163.089_gel25_2_3363_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 24.7383
_cell_length_b 9.5391
_cell_length_c 6.7947
_cell_angle_alpha 57.5934
_cell_angle_beta 53.4317
_cell_angle_gamma 73.8342
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.291335190     0.866015830     0.780991280 
C2 C     0.299716440     0.956250090     0.892317780 
C3 C     0.373462000     1.002182850     0.749775790 
C4 C     0.382403100     1.092670040     0.859417570 
C5 C     0.456123840     1.138642660     0.716835870 
C6 C     0.464960420     1.229676630     0.825993360 
C7 C     0.538652740     1.275674700     0.683733960 
C8 C     0.547348770     1.367552240     0.792057230 
C9 C     0.621016430     1.413314270     0.650532910 
C10 C     0.629538140     1.506299760     0.757723720 
C11 C     0.703195410     1.551288570     0.617560170 
C12 C     0.711523230     1.645601930     0.723359160 
C13 C     0.785227780     1.688296470     0.585856460 
C14 C     0.792358820     1.783068630     0.693880810 
C15 C     0.887055830     1.764253340     0.732264470 
C16 C     0.996083680     1.769965110     0.678564130 
C17 C     1.065566730     1.812935840     0.479425950 
C18 C     1.109263710     1.780032740     0.560770110 
C19 C     1.083530380     1.703344620     0.844093050 
C20 C     1.015044940     1.659817740     1.044502290 
C21 C     0.971065720     1.692639150     0.963742740 
N1 N     0.862260760     1.822828420     0.569173280 
N2 N     0.955604840     1.807539800     0.578572750 
N3 N     1.129612290     1.667880350     0.931907270 
O1 O     0.852360120     1.683868990     0.985940810 
O2 O     1.105775030     1.596406310     1.183011750 
O3 O     1.189392130     1.711823370     0.748755360 
H1 H     0.238255530     0.834915970     0.885977540 
H2 H     0.312396470     0.943025260     0.556975630 
H3 H     0.317386620     0.750103030     0.812133730 
H4 H     0.276885140     0.878083900     1.117891790 
H5 H     0.271780190     1.069564040     0.864976880 
H6 H     0.396376960     1.080338380     0.523937770 
H7 H     0.401461690     0.888827560     0.777168190 
H8 H     0.359473480     1.014482430     1.085223350 
H9 H     0.354375000     1.205960190     0.831993030 
H10 H     0.479102750     1.216537000     0.490955730 
H11 H     0.484136960     1.025349640     0.744803420 
H12 H     0.441930250     1.151863710     1.051908700 
H13 H     0.436963490     1.343002070     0.797818430 
H14 H     0.561762060     1.353007110     0.457693540 
H15 H     0.566611320     1.162320800     0.712815800 
H16 H     0.524112250     1.290400790     1.018180930 
H17 H     0.519474590     1.481047030     0.762426920 
H18 H     0.644374760     1.489791040     0.424232050 
H19 H     0.648820170     1.299768550     0.681468430 
H20 H     0.605948430     1.430144790     0.984158870 
H21 H     0.601936220     1.620177790     0.725713490 
H22 H     0.726989480     1.626563890     0.390886510 
H23 H     0.730687110     1.437389280     0.651452650 
H24 H     0.687333490     1.570804310     0.950218010 
H25 H     0.684418470     1.760206240     0.687577780 
H26 H     0.810102180     1.762710670     0.358641780 
H27 H     0.812078840     1.574109980     0.626661180 
H28 H     0.768694720     1.708567730     0.919365090 
H29 H     0.767063060     1.899765800     0.652989600 
H30 H     0.892485410     1.888886090     0.359964600 
H31 H     0.979490970     1.874457100     0.369108040 
H32 H     1.085204350     1.872678590     0.258937170 
H33 H     1.162711900     1.812343080     0.409955840 
H34 H     0.996825270     1.600434860     1.262707310 
H35 H     0.917856550     1.659779030     1.116216220 

#END
data_-162.696_gel25_4_138_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 30.8449
_cell_length_b 9.0476
_cell_length_c 4.1924
_cell_angle_alpha 90.0
_cell_angle_beta 67.3821
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.357229200     0.273678820     0.105069820 
C2 C     0.313047770     0.364754980     0.296995660 
C3 C     0.267958720     0.272702120     0.416043440 
C4 C     0.223555210     0.362737310     0.608665350 
C5 C     0.178484260     0.270696800     0.727786660 
C6 C     0.134129980     0.360797170     0.921500310 
C7 C     0.089022930     0.268944250     1.040669270 
C8 C     0.044742480     0.359090210     1.236073220 
C9 C    -0.000417260     0.267509900     1.354754210 
C10 C    -0.044602890     0.357691630     1.552381290 
C11 C    -0.089817730     0.266444630     1.669473030 
C12 C    -0.133895990     0.356643500     1.869769210 
C13 C    -0.179108250     0.265657750     1.982152570 
C14 C    -0.222693400     0.357848720     2.183015990 
C15 C    -0.302833080     0.322801220     2.206700450 
C16 C    -0.383827280     0.242800220     2.274702380 
C17 C    -0.416811360     0.127945550     2.400119530 
C18 C    -0.459973410     0.135526360     2.372412330 
C19 C    -0.470505040     0.259040300     2.217884200 
C20 C    -0.438447500     0.373853290     2.092189970 
C21 C    -0.395132380     0.366665310     2.119562450 
N1 N    -0.266366020     0.274056990     2.288164730 
N2 N    -0.341160280     0.226234470     2.312969130 
N3 N    -0.516209930     0.267737110     2.187242840 
O1 O    -0.301856480     0.439436880     2.059193130 
O2 O    -0.521598720     0.363951520     2.000033590 
O3 O    -0.546411000     0.178101660     2.350859000 
H1 H     0.388873670     0.342003500     0.023490120 
H2 H     0.361362960     0.185169090     0.269049180 
H3 H     0.355550270     0.222148300    -0.126060160 
H4 H     0.310317060     0.454525230     0.130018890 
H5 H     0.316152410     0.418075710     0.522126610 
H6 H     0.270668480     0.182748420     0.583023440 
H7 H     0.264803370     0.219352220     0.190849570 
H8 H     0.220869300     0.452668910     0.441613160 
H9 H     0.226752360     0.416058110     0.833713560 
H10 H     0.181204670     0.180568280     0.894246020 
H11 H     0.175209530     0.217652700     0.502735220 
H12 H     0.131427670     0.451008980     0.755192640 
H13 H     0.137419360     0.413743740     1.146621710 
H14 H     0.091783610     0.178409110     1.206005010 
H15 H     0.085619640     0.216456770     0.815488690 
H16 H     0.042031860     0.449820520     1.071070040 
H17 H     0.048139600     0.411320830     1.461567800 
H18 H     0.002367020     0.176318770     1.518396430 
H19 H    -0.003964000     0.215944190     1.129148410 
H20 H    -0.047291690     0.449225920     1.389328420 
H21 H    -0.041109290     0.408758650     1.778731850 
H22 H    -0.087068140     0.174279830     1.830767230 
H23 H    -0.093531140     0.216364880     1.443067380 
H24 H    -0.136459660     0.449340380     1.709331400 
H25 H    -0.130327220     0.405882800     2.097746270 
H26 H    -0.176953600     0.172221990     2.142028150 
H27 H    -0.183395870     0.219243750     1.755028090 
H28 H    -0.225512460     0.449697730     2.023357770 
H29 H    -0.220165890     0.404464050     2.415895750 
H30 H    -0.268440050     0.176969230     2.410272140 
H31 H    -0.338185310     0.132522060     2.433074800 
H32 H    -0.408306090     0.032026540     2.520206530 
H33 H    -0.485591880     0.048065500     2.467543910 
H34 H    -0.447818930     0.468115870     1.973742570 
H35 H    -0.369878460     0.454628580     2.023615570 

#END
data_-162.547_gel25_19_568_final 
loop_
_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 4.559
_cell_length_b 50.5896
_cell_length_c 9.3416
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.522063590     0.355287250     0.636571810 
C2 C     0.684792600     0.333449610     0.555800600 
C3 C     0.478601820     0.313523190     0.484530530 
C4 C     0.639187600     0.291608280     0.403305000 
C5 C     0.433050470     0.271695140     0.332013430 
C6 C     0.593981510     0.249849140     0.250382880 
C7 C     0.388180890     0.229910830     0.179079740 
C8 C     0.549536240     0.208171670     0.096815630 
C9 C     0.344138310     0.188175560     0.025714160 
C10 C     0.506002330     0.166576250    -0.057386460 
C11 C     0.300952610     0.146477570    -0.127848860 
C12 C     0.463370550     0.125043020    -0.211958640 
C13 C     0.258104300     0.104760550    -0.280546540 
C14 C     0.424985790     0.083586520    -0.364509010 
C15 C     0.223042520     0.038621810    -0.375124610 
C16 C    -0.044125720    -0.004002770    -0.418636500 
C17 C    -0.260111620    -0.015929780    -0.504695730 
C18 C    -0.336669320    -0.042118930    -0.485423940 
C19 C    -0.196519030    -0.056662600    -0.379108710 
C20 C     0.017583780    -0.045282660    -0.292833670 
C21 C     0.094990990    -0.019027220    -0.311853280 
N1 N     0.234161070     0.063749510    -0.429004640 
N2 N     0.019655540     0.022491120    -0.445208870 
N3 N    -0.276904470    -0.084449360    -0.357951300 
O1 O     0.377622150     0.031162220    -0.276804390 
O2 O    -0.125710490    -0.097660010    -0.276425270 
O3 O    -0.491030860    -0.092858550    -0.423118030 
H1 H     0.674324040     0.369240670     0.686199220 
H2 H     0.379152190     0.366479580     0.564562360 
H3 H     0.384255240     0.347013560     0.721383280 
H4 H     0.831104940     0.322949670     0.629585960 
H5 H     0.826592370     0.342300800     0.474004350 
H6 H     0.331911580     0.324015910     0.410718070 
H7 H     0.336684590     0.304640050     0.566331460 
H8 H     0.785847620     0.281127770     0.477151530 
H9 H     0.781067640     0.300511820     0.321572260 
H10 H     0.285949860     0.282179550     0.258390820 
H11 H     0.291631070     0.262737080     0.413749780 
H12 H     0.741286020     0.239378970     0.323960600 
H13 H     0.735236430     0.258821410     0.168614000 
H14 H     0.240154860     0.240388490     0.105869680 
H15 H     0.247696750     0.220854940     0.260880670 
H16 H     0.698044170     0.197731050     0.169932060 
H17 H     0.689562390     0.217243020     0.014863110 
H18 H     0.194596230     0.198622060    -0.046890970 
H19 H     0.205239980     0.178991350     0.107728270 
H20 H     0.656399910     0.156199530     0.015054740 
H21 H     0.643990990     0.175770910    -0.139761680 
H22 H     0.149115900     0.156842250    -0.199644500 
H23 H     0.164657900     0.137120910    -0.045424570 
H24 H     0.616562920     0.114807070    -0.140381950 
H25 H     0.598125800     0.134396200    -0.295134040 
H26 H     0.102974920     0.114750970    -0.352115750 
H27 H     0.128262770     0.094928080    -0.197657100 
H28 H     0.576390570     0.073250970    -0.293410790 
H29 H     0.554341990     0.092575070    -0.450226050 
H30 H     0.102899020     0.069206150    -0.510409080 
H31 H    -0.096987310     0.030719900    -0.525339690 
H32 H    -0.368318420    -0.004442250    -0.587334060 
H33 H    -0.502206740    -0.051502740    -0.550745350 
H34 H     0.121892830    -0.057174570    -0.211318710 
H35 H     0.260434960    -0.009894970    -0.245983860 

#END
data_-162.478_gel25_2_740_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.2205
_cell_length_b 9.3629
_cell_length_c 26.4981
_cell_angle_alpha 101.4898
_cell_angle_beta 50.835
_cell_angle_gamma 125.2227
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.717600520     0.034270840     0.305888530 
C2 C     0.867756850    -0.011004610     0.315466880 
C3 C     0.699449100    -0.080770790     0.389608170 
C4 C     0.847637770    -0.126650990     0.399747270 
C5 C     0.679311170    -0.196461570     0.473864060 
C6 C     0.827211770    -0.242921350     0.483903530 
C7 C     0.659256370    -0.312672250     0.557992690 
C8 C     0.806609510    -0.360047180     0.567899050 
C9 C     0.639378840    -0.429417740     0.641962220 
C10 C     0.785968740    -0.478003420     0.651704000 
C11 C     0.619944530    -0.546391220     0.725750740 
C12 C     0.765576030    -0.596435900     0.735310250 
C13 C     0.601602430    -0.662254670     0.809384060 
C14 C     0.750302620    -0.712179910     0.817753350 
C15 C     0.760525070    -0.728139080     0.907289920 
C16 C     0.674328590    -0.769685640     1.012703180 
C17 C     0.455841400    -0.830172930     1.083436960 
C18 C     0.526513890    -0.815350130     1.122927600 
C19 C     0.818514200    -0.739344080     1.091666710 
C20 C     1.038016260    -0.678696630     1.021849710 
C21 C     0.967996130    -0.693362560     0.982078320 
N1 N     0.600727240    -0.772545070     0.888007580 
N2 N     0.584061850    -0.789662220     0.976714230 
N3 N     0.895147500    -0.722993330     1.133256370 
O1 O     1.029253660    -0.644785570     0.867522040 
O2 O     1.156305370    -0.648268260     1.104516180 
O3 O     0.693223210    -0.785079380     1.194447370 
H1 H     0.842046880     0.083483680     0.252549630 
H2 H     0.493101470    -0.085006060     0.327435490 
H3 H     0.699292840     0.139103040     0.330783200 
H4 H     1.094249610     0.109515730     0.292136520 
H5 H     0.890026290    -0.112841490     0.288662030 
H6 H     0.472631540    -0.201344780     0.413021770 
H7 H     0.677195210     0.021117030     0.416476230 
H8 H     1.074414620    -0.006059730     0.376318560 
H9 H     0.869844730    -0.228495140     0.372849970 
H10 H     0.452328100    -0.316827710     0.497338810 
H11 H     0.657699870    -0.094477290     0.500747270 
H12 H     1.054283090    -0.122616250     0.460378360 
H13 H     0.848602580    -0.344984280     0.457036530 
H14 H     0.431844310    -0.432609400     0.581591710 
H15 H     0.638857340    -0.210356620     0.584822560 
H16 H     1.034228570    -0.240245180     0.544174700 
H17 H     0.826428500    -0.462613700     0.541154320 
H18 H     0.411275370    -0.548702860     0.665800960 
H19 H     0.620989770    -0.326480240     0.668638120 
H20 H     1.014427360    -0.358962450     0.627637170 
H21 H     0.803226760    -0.581476560     0.625232040 
H22 H     0.390827750    -0.664757480     0.750012330 
H23 H     0.604770850    -0.442426500     0.752115350 
H24 H     0.995225690    -0.478438840     0.710657730 
H25 H     0.778792260    -0.701439640     0.709337700 
H26 H     0.371151540    -0.779986370     0.834717790 
H27 H     0.594103170    -0.556326910     0.835115840 
H28 H     0.978351540    -0.594746460     0.793628330 
H29 H     0.757982650    -0.820101490     0.793607180 
H30 H     0.378661300    -0.841601280     0.922338270 
H31 H     0.363536260    -0.857384020     1.005008770 
H32 H     0.228706670    -0.889246120     1.107395330 
H33 H     0.360851890    -0.861208220     1.177278300 
H34 H     1.262485490    -0.620401570     0.999291750 
H35 H     1.135273600    -0.647092810     0.927913560 

#END
data_-162.199_gel25_2_8068_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.0568
_cell_length_b 11.4776
_cell_length_c 5.0431
_cell_angle_alpha 126.8066
_cell_angle_beta 72.3823
_cell_angle_gamma 107.3386
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.136645050     0.376999440     0.969560130 
C2 C     0.171273110     0.276005860     0.928194910 
C3 C     0.226343280     0.358186050     1.074216940 
C4 C     0.261277350     0.258178620     1.034464560 
C5 C     0.316317650     0.340347830     1.180562970 
C6 C     0.351097780     0.240261610     1.141721000 
C7 C     0.406166620     0.322238080     1.287539920 
C8 C     0.440715620     0.222084430     1.250178790 
C9 C     0.495870210     0.303791760     1.395125070 
C10 C     0.530119880     0.203573140     1.359740650 
C11 C     0.585445700     0.284972450     1.502806380 
C12 C     0.619346210     0.184700450     1.469819000 
C13 C     0.675020920     0.265933750     1.608595450 
C14 C     0.708098880     0.163747440     1.574229400 
C15 C     0.787468750     0.179814570     1.790485970 
C16 C     0.876401520     0.233903400     2.001200870 
C17 C     0.927041620     0.333364510     2.088720850 
C18 C     0.965677660     0.314196470     2.200530820 
C19 C     0.953807740     0.194470950     2.225759070 
C20 C     0.904027340     0.094817880     2.140689960 
C21 C     0.865174810     0.113685990     2.028528680 
N1 N     0.761843900     0.238214290     1.699841140 
N2 N     0.839807690     0.261376970     1.890730450 
N3 N     0.994641060     0.173356120     2.343811860 
O1 O     0.766245930     0.068622420     1.786413230 
O2 O     0.982128140     0.070021500     2.375004910 
O3 O     1.038990620     0.260409280     2.404449090 
H1 H     0.097565270     0.315590210     0.863649780 
H2 H     0.124960240     0.462291890     1.234732310 
H3 H     0.160836230     0.432488220     0.843662780 
H4 H     0.181307020     0.189735120     0.661259070 
H5 H     0.145599750     0.219075520     1.049135490 
H6 H     0.216349480     0.444635710     1.341369040 
H7 H     0.252088610     0.415138840     0.953174520 
H8 H     0.271247970     0.171755960     0.767324110 
H9 H     0.235492180     0.201263980     1.155498270 
H10 H     0.306364200     0.426983040     1.447537030 
H11 H     0.342181810     0.396975880     1.059012750 
H12 H     0.361009940     0.153543450     0.874791950 
H13 H     0.325216560     0.183731290     1.263488570 
H14 H     0.396280400     0.409305480     1.554199960 
H15 H     0.432164270     0.378296230     1.164896350 
H16 H     0.450497160     0.134824280     0.983618360 
H17 H     0.414720080     0.166274220     1.373424610 
H18 H     0.486135890     0.391547730     1.661305670 
H19 H     0.522016740     0.358920980     1.270616170 
H20 H     0.539660240     0.115479310     1.093752180 
H21 H     0.504019380     0.148916370     1.485459680 
H22 H     0.576012940     0.373736500     1.768291410 
H23 H     0.611758690     0.338616250     1.375308050 
H24 H     0.628434310     0.095419430     1.204650330 
H25 H     0.593156290     0.131838180     1.599524420 
H26 H     0.666554850     0.355897200     1.873584300 
H27 H     0.701854110     0.315863450     1.474485200 
H28 H     0.717514710     0.075254060     1.310421430 
H29 H     0.683047610     0.113235150     1.709787620 
H30 H     0.780689490     0.330362780     1.706389350 
H31 H     0.853375430     0.351767640     1.884295410 
H32 H     0.935961740     0.426410720     2.068243150 
H33 H     1.004716230     0.389736380     2.268369450 
H34 H     0.896199230     0.003096860     2.163441290 
H35 H     0.826389650     0.037551200     1.961593760 

#END
data_-162.052_gel25_14_3077_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.49
_cell_length_b 9.4488
_cell_length_c 51.0687
_cell_angle_alpha 90.0
_cell_angle_beta 90.1674
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.015383490     0.379546010     0.603895170 
C2 C     0.197915120     0.453969490     0.582725520 
C3 C     0.004800510     0.527914810     0.562110060 
C4 C     0.185240080     0.602832700     0.540855180 
C5 C    -0.007823600     0.676798860     0.520253020 
C6 C     0.172978490     0.752113060     0.499066850 
C7 C    -0.019732290     0.826080950     0.478440980 
C8 C     0.161520010     0.902017750     0.457360910 
C9 C    -0.030779030     0.975773070     0.436679690 
C10 C     0.151015930     1.052533060     0.415738310 
C11 C    -0.040952840     1.125642250     0.394958090 
C12 C     0.141437950     1.203396480     0.374179860 
C13 C    -0.050866210     1.274647720     0.353220530 
C14 C     0.135921980     1.352167690     0.332716820 
C15 C    -0.061938600     1.360004850     0.287854110 
C16 C    -0.319431570     1.403770910     0.244927610 
C17 C    -0.531604310     1.490552610     0.232488470 
C18 C    -0.611235950     1.467893170     0.206668730 
C19 C    -0.478047640     1.357411660     0.193016150 
C20 C    -0.267810890     1.270346450     0.204914600 
C21 C    -0.187337330     1.292753570     0.230801900 
N1 N    -0.042360120     1.419064520     0.312259260 
N2 N    -0.252153850     1.433942350     0.270996980 
N3 N    -0.561741040     1.332652830     0.165626270 
O1 O     0.075536410     1.254340160     0.281550160 
O2 O    -0.423207780     1.242490830     0.153447300 
O3 O    -0.765765900     1.403668280     0.156492870 
H1 H     0.158621600     0.327854390     0.618359510 
H2 H    -0.126737600     0.454793070     0.614309940 
H3 H    -0.129531650     0.298530750     0.595362060 
H4 H     0.343004980     0.376934240     0.573011920 
H5 H     0.346317930     0.531951180     0.591850640 
H6 H    -0.140666430     0.604985340     0.571815060 
H7 H    -0.143708240     0.449929160     0.552952890 
H8 H     0.330667670     0.525730080     0.531162210 
H9 H     0.333695410     0.680753280     0.550032540 
H10 H    -0.153722510     0.753691130     0.529948670 
H11 H    -0.155789380     0.598860130     0.511023410 
H12 H     0.319082630     0.675261190     0.489385960 
H13 H     0.320774920     0.830088750     0.508309860 
H14 H    -0.166608820     0.902587440     0.488127340 
H15 H    -0.166715460     0.748049680     0.469118110 
H16 H     0.308878850     0.825594700     0.447712800 
H17 H     0.308048190     0.980210600     0.466697110 
H18 H    -0.179241260     1.051716250     0.446330790 
H19 H    -0.176122790     0.897485030     0.427236070 
H20 H     0.300332440     0.976736040     0.406159100 
H21 H     0.295470800     1.131199980     0.425188260 
H22 H    -0.191789400     1.200835270     0.404521320 
H23 H    -0.183627410     1.046875770     0.385354120 
H24 H     0.293616300     1.128395980     0.364748600 
H25 H     0.282631680     1.282940970     0.383773290 
H26 H    -0.204904030     1.349670520     0.362401660 
H27 H    -0.186847500     1.195236690     0.343170220 
H28 H     0.286380630     1.277675500     0.323179510 
H29 H     0.272062260     1.434325870     0.341924690 
H30 H    -0.159429140     1.506510350     0.316762140 
H31 H    -0.354954600     1.520197370     0.278274180 
H32 H    -0.634386390     1.576450960     0.243281740 
H33 H    -0.773906920     1.533729150     0.196899070 
H34 H    -0.168895930     1.185553150     0.193712480 
H35 H    -0.024810020     1.226329340     0.240326130 

#END
data_-161.920_gel25_14_7133_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.5118
_cell_length_b 4.1872
_cell_length_c 64.4522
_cell_angle_alpha 90.0
_cell_angle_beta 122.7322
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.548371910     0.589281800     0.835570660 
C2 C     0.476836270     0.690831450     0.850861080 
C3 C     0.611930980     0.764863650     0.877754580 
C4 C     0.541693020     0.867028920     0.893207260 
C5 C     0.676750490     0.941155780     0.920089190 
C6 C     0.606304540     1.044440610     0.935493450 
C7 C     0.741188920     1.118516240     0.962383660 
C8 C     0.670483700     1.223544550     0.977717230 
C9 C     0.805161920     1.297001820     1.004629130 
C10 C     0.734144320     1.404325890     1.019872220 
C11 C     0.868641770     1.476072260     1.046822700 
C12 C     0.797283660     1.586149650     1.061962010 
C13 C     0.931875120     1.653242900     1.088977790 
C14 C     0.857812810     1.764092480     1.103737810 
C15 C     0.972908220     1.680762660     1.147830270 
C16 C     1.134293020     1.650494450     1.194039880 
C17 C     1.280032160     1.759406990     1.215630200 
C18 C     1.316311540     1.668956500     1.238646700 
C19 C     1.206149520     1.467409090     1.240226730 
C20 C     1.061382740     1.356923980     1.219136020 
C21 C     1.024557060     1.447150750     1.196022610 
N1 N     0.983627940     1.824573540     1.129671280 
N2 N     1.107317010     1.753153180     1.171590840 
N3 N     1.243956390     1.370167060     1.264585730 
O1 O     0.856668370     1.509585340     1.143554220 
O2 O     1.154606390     1.166558410     1.265425030 
O3 O     1.362942360     1.498340850     1.282720270 
H1 H     0.449340530     0.538335100     0.816461930 
H2 H     0.627602440     0.776850320     0.835331330 
H3 H     0.624985450     0.374045590     0.843204570 
H4 H     0.395094870     0.502041930     0.850337910 
H5 H     0.397354880     0.901821420     0.842475540 
H6 H     0.693892890     0.953671210     0.878298740 
H7 H     0.691499120     0.553746730     0.886169740 
H8 H     0.459737640     0.678190550     0.892652850 
H9 H     0.462127360     1.078070820     0.884773930 
H10 H     0.758934900     1.129513620     0.920646040 
H11 H     0.756090670     0.729931690     0.928548910 
H12 H     0.523999160     0.856236310     0.934919890 
H13 H     0.527050720     1.255777850     0.927030010 
H14 H     0.823868560     1.305935390     0.962960280 
H15 H     0.820058470     0.906845450     0.970883940 
H16 H     0.587514960     1.036473740     0.977097760 
H17 H     0.591875040     1.435575700     0.969228690 
H18 H     0.888671460     1.482963610     1.005257600 
H19 H     0.883201030     1.084484730     1.013163280 
H20 H     0.650118750     1.218991780     1.019164370 
H21 H     0.656641230     1.617615480     1.011380420 
H22 H     0.953438170     1.659932540     1.047562360 
H23 H     0.945287960     1.262171850     1.055379100 
H24 H     0.711654590     1.403260940     1.061080130 
H25 H     0.721569300     1.801581420     1.053500870 
H26 H     1.018757850     1.835177770     1.090126600 
H27 H     1.005143570     1.436919770     1.097654230 
H28 H     0.773296650     1.581805820     1.103024040 
H29 H     0.785587280     1.983456620     1.095887640 
H30 H     1.081680990     1.964590010     1.133912810 
H31 H     1.196886500     1.897635440     1.173000270 
H32 H     1.365256940     1.916469770     1.214228150 
H33 H     1.427812750     1.750818420     1.255360650 
H34 H     0.978655260     1.200713090     1.221059980 
H35 H     0.912937940     1.363830670     1.179489400 

#END
data_-161.764_gel25_2_5177_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 44.5045
_cell_length_b 8.1116
_cell_length_c 10.0802
_cell_angle_alpha 148.0521
_cell_angle_beta 143.7362
_cell_angle_gamma 53.4905
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.222917570     0.658946350     0.428657630 
C2 C     0.248961130     0.425482770     0.293632300 
C3 C     0.309006370     0.517214430     0.590909200 
C4 C     0.335443400     0.284990340     0.458622870 
C5 C     0.395465780     0.376632190     0.755798440 
C6 C     0.421813650     0.143460660     0.622896380 
C7 C     0.481840610     0.234824880     0.919742740 
C8 C     0.508062430     0.000270570     0.786017400 
C9 C     0.568109840     0.091641750     1.082554640 
C10 C     0.594172350    -0.144693300     0.947806780 
C11 C     0.654259020    -0.052591740     1.244239950 
C12 C     0.680141490    -0.291020370     1.108340390 
C13 C     0.740295010    -0.195840950     1.405609700 
C14 C     0.765307130    -0.438105350     1.263699730 
C15 C     0.854160050    -0.377632220     1.530392130 
C16 C     0.950702850    -0.266619800     1.895265140 
C17 C     1.002034490    -0.123028230     2.225535610 
C18 C     1.046249110    -0.110333830     2.315527930 
C19 C     1.039345410    -0.242287410     2.073778080 
C20 C     0.988991200    -0.385418400     1.745875090 
C21 C     0.944557180    -0.398666640     1.654645680 
N1 N     0.822795150    -0.349711770     1.542760060 
N2 N     0.908317430    -0.269019720     1.825983420 
N3 N     1.086077440    -0.229314880     2.167673400 
O1 O     0.836321440    -0.489033570     1.283909440 
O2 O     1.078755800    -0.332700940     1.957192220 
O3 O     1.129815790    -0.115567470     2.451715370 
H1 H     0.180093260     0.587618070     0.211144860 
H2 H     0.229733810     0.665065370     0.564286110 
H3 H     0.239082820     0.906889140     0.618104110 
H4 H     0.240533320     0.418359400     0.152109860 
H5 H     0.231142880     0.177940860     0.097956640 
H6 H     0.317487380     0.524626700     0.732898710 
H7 H     0.326884220     0.764894480     0.786813200 
H8 H     0.326942930     0.277640940     0.316636460 
H9 H     0.317530270     0.037420340     0.262708650 
H10 H     0.403978120     0.384675920     0.898304340 
H11 H     0.413412920     0.623870130     0.951318560 
H12 H     0.413264440     0.135164730     0.480107560 
H13 H     0.403866120    -0.103698690     0.427530490 
H14 H     0.490407530     0.244258180     1.063379280 
H15 H     0.499830410     0.481458720     1.114428930 
H16 H     0.499401700    -0.009744140     0.641703190 
H17 H     0.490115360    -0.246208880     0.591825520 
H18 H     0.576805160     0.103268770     1.228096820 
H19 H     0.586102650     0.337364100     1.275726060 
H20 H     0.585304140    -0.157353150     0.801050440 
H21 H     0.576302290    -0.390175830     0.755671380 
H22 H     0.663213930    -0.037763600     1.392759020 
H23 H     0.672191900     0.191683370     1.434820220 
H24 H     0.670880260    -0.307444090     0.957848250 
H25 H     0.662465520    -0.535071230     0.919567290 
H26 H     0.750124320    -0.177518220     1.559081490 
H27 H     0.758220260     0.044097090     1.589882320 
H28 H     0.756439230    -0.453604480     1.115586290 
H29 H     0.749050700    -0.680887040     1.082248890 
H30 H     0.838971670    -0.256343590     1.751032670 
H31 H     0.918703110    -0.181154210     2.014852160 
H32 H     1.007054090    -0.020682900     2.412475690 
H33 H     1.085867330    -0.000656710     2.568279150 
H34 H     0.985121910    -0.485500880     1.564661100 
H35 H     0.905249670    -0.508695860     1.401709550 

#END
data_-161.725_gel25_14_2078_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 28.6902
_cell_length_b 10.4505
_cell_length_c 8.1871
_cell_angle_alpha 90.0
_cell_angle_beta 115.924
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.223398800     0.348845370     0.414770620 
C2 C     0.254147190     0.407005040     0.320420600 
C3 C     0.308279720     0.348947950     0.384453350 
C4 C     0.339347090     0.406371660     0.290758910 
C5 C     0.393453500     0.348293590     0.354724430 
C6 C     0.424396540     0.405488740     0.260399940 
C7 C     0.478522940     0.347564040     0.324264900 
C8 C     0.509281730     0.404367030     0.229005090 
C9 C     0.563468820     0.346786910     0.292990460 
C10 C     0.593990290     0.403058330     0.196519610 
C11 C     0.648296720     0.346108700     0.261114190 
C12 C     0.678543270     0.401728190     0.163215170 
C13 C     0.733085700     0.345992460     0.229881400 
C14 C     0.762536890     0.402553990     0.129730590 
C15 C     0.855252440     0.405813690     0.339486340 
C16 C     0.950700820     0.372710310     0.526811450 
C17 C     0.993395870     0.300939430     0.537092430 
C18 C     1.042662220     0.324427280     0.671565200 
C19 C     1.049593210     0.420638310     0.797606660 
C20 C     1.007962490     0.492766180     0.790018360 
C21 C     0.958501890     0.469512500     0.655349080 
N1 N     0.815005680     0.352429130     0.193018000 
N2 N     0.902382710     0.342735430     0.387005070 
N3 N     1.101746570     0.445973760     0.940777210 
O1 O     0.850248430     0.499604830     0.418637900 
O2 O     1.107151970     0.535925960     1.043561100 
O3 O     1.136955670     0.375576520     0.949360580 
H1 H     0.184925950     0.391859170     0.366403830 
H2 H     0.218251980     0.245736320     0.390118630 
H3 H     0.243462370     0.363152210     0.561847100 
H4 H     0.257729540     0.510603420     0.343813990 
H5 H     0.232609320     0.394208590     0.173135870 
H6 H     0.304739460     0.245231950     0.361208600 
H7 H     0.329882120     0.361775950     0.531854430 
H8 H     0.342866270     0.510069050     0.314021490 
H9 H     0.317707870     0.393522190     0.143391780 
H10 H     0.389947750     0.244556100     0.331831200 
H11 H     0.415154220     0.361404040     0.502010420 
H12 H     0.427864700     0.509239620     0.283141170 
H13 H     0.402684810     0.392281030     0.113126400 
H14 H     0.475074800     0.243745690     0.302127210 
H15 H     0.500322780     0.361205100     0.471410030 
H16 H     0.512634350     0.508215940     0.250787520 
H17 H     0.487496880     0.390476010     0.081889690 
H18 H     0.560154290     0.242843890     0.272069140 
H19 H     0.585365110     0.361299330     0.439911810 
H20 H     0.597128070     0.507048350     0.216804250 
H21 H     0.572162630     0.388062730     0.049645650 
H22 H     0.645251060     0.241998120     0.242011040 
H23 H     0.670280980     0.362001170     0.407644380 
H24 H     0.681274720     0.505895070     0.181308660 
H25 H     0.656720040     0.384994840     0.016686320 
H26 H     0.730928140     0.241726650     0.213089130 
H27 H     0.755403140     0.365141220     0.375062110 
H28 H     0.765601530     0.506132310     0.148354610 
H29 H     0.741892180     0.383649190    -0.016015600 
H30 H     0.820618960     0.274842390     0.131010020 
H31 H     0.902095610     0.265917240     0.312081220 
H32 H     0.987639700     0.226084430     0.438267800 
H33 H     1.075754160     0.269970760     0.680973320 
H34 H     1.014783020     0.566747460     0.890156190 
H35 H     0.925808980     0.524490030     0.647438910 

#END
data_-161.557_gel25_14_5144_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 34.802
_cell_length_b 7.8426
_cell_length_c 9.1956
_cell_angle_alpha 90.0
_cell_angle_beta 60.8904
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.741722910     0.247398560     0.966955080 
C2 C     0.786582660     0.247595500     0.959676480 
C3 C     0.825156850     0.247328630     0.781695780 
C4 C     0.870189380     0.247707670     0.773016330 
C5 C     0.908749250     0.247509600     0.595090920 
C6 C     0.953758160     0.248535220     0.586634330 
C7 C     0.992356570     0.248255990     0.408799590 
C8 C     1.037329230     0.250290160     0.400632800 
C9 C     1.075974920     0.249601180     0.222901770 
C10 C     1.120901120     0.252962900     0.215089260 
C11 C     1.159580450     0.251271070     0.037456870 
C12 C     1.204455740     0.256220320     0.030031910 
C13 C     1.243065560     0.252015670    -0.147591880 
C14 C     1.287580840     0.257733600    -0.152089800 
C15 C     1.338930930     0.098787520    -0.401960680 
C16 C     1.395946560    -0.012359400    -0.680021940 
C17 C     1.428351020     0.038805760    -0.839832560 
C18 C     1.451877120    -0.080230010    -0.962043830 
C19 C     1.443074100    -0.252586130    -0.924876740 
C20 C     1.411204020    -0.306044890    -0.767790620 
C21 C     1.387549750    -0.187058270    -0.644902160 
N1 N     1.324953290     0.251012010    -0.320141460 
N2 N     1.373764750     0.115954670    -0.564230560 
N3 N     1.467871590    -0.379570180    -1.054000100 
O1 O     1.322720760    -0.037524760    -0.338274390 
O2 O     1.458937960    -0.530283830    -1.018436040 
O3 O     1.496131110    -0.327500140    -1.190224860 
H1 H     0.714802480     0.247817910     1.095316300 
H2 H     0.737867860     0.359655660     0.904525540 
H3 H     0.737819960     0.134560910     0.905328830 
H4 H     0.789196990     0.136060460     1.026233460 
H5 H     0.789193810     0.359513710     1.025810040 
H6 H     0.822555080     0.358866490     0.714926700 
H7 H     0.822588310     0.135291280     0.715419370 
H8 H     0.872768330     0.136180330     0.839815300 
H9 H     0.872717890     0.359751380     0.839352880 
H10 H     0.906124090     0.358832250     0.528162390 
H11 H     0.906297810     0.135263330     0.528830050 
H12 H     0.956372520     0.137307070     0.653685970 
H13 H     0.956194690     0.360865740     0.652843520 
H14 H     0.989664840     0.359151890     0.341539090 
H15 H     0.990034030     0.135588230     0.342746420 
H16 H     1.039988600     0.139617560     0.468197680 
H17 H     1.039653960     0.363165900     0.466456150 
H18 H     1.073214050     0.359795550     0.155019100 
H19 H     1.073801390     0.136251690     0.157337500 
H20 H     1.123598620     0.143177180     0.283524020 
H21 H     1.123117230     0.366711820     0.280121940 
H22 H     1.156780890     0.360383560    -0.031497090 
H23 H     1.157588540     0.136880530    -0.027180460 
H24 H     1.207122820     0.147780540     0.099923810 
H25 H     1.206572910     0.371348820     0.093665670 
H26 H     1.240725100     0.359573900    -0.219092760 
H27 H     1.241685150     0.135415340    -0.210245270 
H28 H     1.290457550     0.149417420    -0.083495080 
H29 H     1.290607350     0.374088640    -0.092908830 
H30 H     1.339156360     0.361220840    -0.376862490 
H31 H     1.384643310     0.235065380    -0.604423250 
H32 H     1.434998400     0.173470740    -0.867749150 
H33 H     1.476825490    -0.042594560    -1.085232420 
H34 H     1.405244860    -0.440968580    -0.743322450 
H35 H     1.362744220    -0.226230200    -0.522512500 

#END
data_-161.506_gel25_4_822_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 29.4313
_cell_length_b 9.2538
_cell_length_c 4.2602
_cell_angle_alpha 90.0
_cell_angle_beta 67.0742
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.139732020     0.213413240     0.903410760 
C2 C     0.184062570     0.303034570     0.891280780 
C3 C     0.229518870     0.211014890     0.843099170 
C4 C     0.274094970     0.299643350     0.830254200 
C5 C     0.319540840     0.207652270     0.781951830 
C6 C     0.364140670     0.296496900     0.767880310 
C7 C     0.409613370     0.204672230     0.719750600 
C8 C     0.454253280     0.293798410     0.703752730 
C9 C     0.499732120     0.202147580     0.656448070 
C10 C     0.544427180     0.291620290     0.637908190 
C11 C     0.589847190     0.200065100     0.592606530 
C12 C     0.634614330     0.289926690     0.571017600 
C13 C     0.679746320     0.198044540     0.530715770 
C14 C     0.724101770     0.290067770     0.508342060 
C15 C     0.802502440     0.259531770     0.578615700 
C16 C     0.881727400     0.182651440     0.620473370 
C17 C     0.915853370     0.068394420     0.547383750 
C18 C     0.957904090     0.080434050     0.615726900 
C19 C     0.966157760     0.207866990     0.758715740 
C20 C     0.932939210     0.322170450     0.832989040 
C21 C     0.890733950     0.310514480     0.764760550 
N1 N     0.767389150     0.204753820     0.475461820 
N2 N     0.840305840     0.161472680     0.543640060 
N3 N     1.010665140     0.221320830     0.832281320 
O1 O     0.800915040     0.382027340     0.686774290 
O2 O     1.013564070     0.325176300     1.002008270 
O3 O     1.042426260     0.127739880     0.719620160 
H1 H     0.107850740     0.281736010     0.937507320 
H2 H     0.148436580     0.151925000     0.667665200 
H3 H     0.128695370     0.135996320     1.114157430 
H4 H     0.174026840     0.365962840     1.126802300 
H5 H     0.193558260     0.382034120     0.683661660 
H6 H     0.239576270     0.147905120     0.607521570 
H7 H     0.220060700     0.131957850     1.050912800 
H8 H     0.264014790     0.362734070     1.065822840 
H9 H     0.283511840     0.378673710     0.622450500 
H10 H     0.329563350     0.144319180     0.546770340 
H11 H     0.310178610     0.128847700     0.990156850 
H12 H     0.354110530     0.359934860     1.002904580 
H13 H     0.373497850     0.375224640     0.559500010 
H14 H     0.419547570     0.140837220     0.485355550 
H15 H     0.400331840     0.126319090     0.928808950 
H16 H     0.444293770     0.357879730     0.937780760 
H17 H     0.463564990     0.371945360     0.494229810 
H18 H     0.509563950     0.137499130     0.423319640 
H19 H     0.490516200     0.124546840     0.866934510 
H20 H     0.534545180     0.356705680     0.870364800 
H21 H     0.553742580     0.368819000     0.426500660 
H22 H     0.599592600     0.134198720     0.361390970 
H23 H     0.580678680     0.123691850     0.805324610 
H24 H     0.624757450     0.356480300     0.801140120 
H25 H     0.644013260     0.365636690     0.356582480 
H26 H     0.689915680     0.130546510     0.301905740 
H27 H     0.670899400     0.124780400     0.748123690 
H28 H     0.714517020     0.355805740     0.737880610 
H29 H     0.734690990     0.363446410     0.290268910 
H30 H     0.769934040     0.102910870     0.387412530 
H31 H     0.837924790     0.062715430     0.451270110 
H32 H     0.909123460    -0.030598100     0.435941850 
H33 H     0.984377530    -0.006515530     0.560933820 
H34 H     0.940542790     0.419553990     0.943925750 
H35 H     0.864607490     0.398016330     0.820636080 

#END
data_-161.493_gel25_19_1873_final 
loop_
_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 55.3466
_cell_length_b 4.2836
_cell_length_c 9.2506
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.390088370     0.472426310     0.323541380 
C2 C     0.408322430     0.573678440     0.438638640 
C3 C     0.432442240     0.681299390     0.374823390 
C4 C     0.450804920     0.783422720     0.489054670 
C5 C     0.474912910     0.891122830     0.425249900 
C6 C     0.493223420     0.994274310     0.539600420 
C7 C     0.517346340     1.101909930     0.475989930 
C8 C     0.535578550     1.206673660     0.590473230 
C9 C     0.559735400     1.313699400     0.527107280 
C10 C     0.577866360     1.420591450     0.641742970 
C11 C     0.602081150     1.525960710     0.578605170 
C12 C     0.620094680     1.635412770     0.693401540 
C13 C     0.644405020     1.736318140     0.630190930 
C14 C     0.662093650     1.845922250     0.746750150 
C15 C     0.706111240     1.783584460     0.729517300 
C16 C     0.750580590     1.790051360     0.676531640 
C17 C     0.767888730     1.907965550     0.579409400 
C18 C     0.791819430     1.818102750     0.588553580 
C19 C     0.798645410     1.608072440     0.695776500 
C20 C     0.781848230     1.488610740     0.792924050 
C21 C     0.757834880     1.578215700     0.784115670 
N1 N     0.685565200     1.938566570     0.689357540 
N2 N     0.726852980     1.892776530     0.659652610 
N3 N     0.823998980     1.511419710     0.705998740 
O1 O     0.706181570     1.573751410     0.818314110 
O2 O     0.829302960     1.316772970     0.797753170 
O3 O     0.838434350     1.631074550     0.622019090 
H1 H     0.373040480     0.397203710     0.372002410 
H2 H     0.386086670     0.664024480     0.249040380 
H3 H     0.397107470     0.277927180     0.259354110 
H4 H     0.411591510     0.380039960     0.513647230 
H5 H     0.400612520     0.763162160     0.503625340 
H6 H     0.429188420     0.874997000     0.299647750 
H7 H     0.440182010     0.491724160     0.309822290 
H8 H     0.454047640     0.589688520     0.564196100 
H9 H     0.443045920     0.972912160     0.554003640 
H10 H     0.471668190     1.084419140     0.349868740 
H11 H     0.482708890     0.701448540     0.360591010 
H12 H     0.496453160     0.801100650     0.615064870 
H13 H     0.485419880     1.184066180     0.604166150 
H14 H     0.514112350     1.294367420     0.400131340 
H15 H     0.525204280     0.911774700     0.411896650 
H16 H     0.538773720     1.014489090     0.666522780 
H17 H     0.527722500     1.397198850     0.654345620 
H18 H     0.556538870     1.504877240     0.450500940 
H19 H     0.567662340     1.122666970     0.463912080 
H20 H     0.580990440     1.229904400     0.718682780 
H21 H     0.569962800     1.612469500     0.704532790 
H22 H     0.598974980     1.715330490     0.500924510 
H23 H     0.610086310     1.333433500     0.516827520 
H24 H     0.623068940     1.446784540     0.771582180 
H25 H     0.612152350     1.829608870     0.754536670 
H26 H     0.641683270     1.924362890     0.551411110 
H27 H     0.652665490     1.541119740     0.572052380 
H28 H     0.665209020     1.658134200     0.824265820 
H29 H     0.654671850     2.044800790     0.806084130 
H30 H     0.686208310     2.110930600     0.615547180 
H31 H     0.724712160     2.067836520     0.587941590 
H32 H     0.762408080     2.071609200     0.496117590 
H33 H     0.805279160     1.906837080     0.514613690 
H34 H     0.787794470     1.325959030     0.874838580 
H35 H     0.744581590     1.487998540     0.858507270 

#END
data_-161.392_gel25_18_13183_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 1/2-x,1/2+y,-z
4 -x,-y,+z
_cell_length_a 7.3499
_cell_length_b 74.821
_cell_length_c 4.2029
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.456125170     0.732822040     0.249122700 
C2 C     0.250185970     0.730240190     0.223314600 
C3 C     0.188721970     0.711292970     0.308862400 
C4 C    -0.017106840     0.708572810     0.284145620 
C5 C    -0.078548410     0.689633560     0.369790970 
C6 C    -0.284488510     0.686954870     0.346101840 
C7 C    -0.346163130     0.668020490     0.431518700 
C8 C    -0.552240770     0.665400820     0.409468750 
C9 C    -0.614161550     0.646462640     0.494057490 
C10 C    -0.820407760     0.643917950     0.474181490 
C11 C    -0.882440840     0.624958840     0.556897530 
C12 C    -1.088886180     0.622500130     0.539640720 
C13 C    -1.150317340     0.603471770     0.617920790 
C14 C    -1.357126760     0.601335370     0.600431060 
C15 C    -1.566533190     0.580340680     0.860576300 
C16 C    -1.752610040     0.554744910     1.068077670 
C17 C    -1.767940570     0.536000100     1.064453390 
C18 C    -1.903286460     0.527450510     1.234500010 
C19 C    -2.025121690     0.537677950     1.410705700 
C20 C    -2.012509930     0.556217860     1.417773240 
C21 C    -1.876949060     0.564839500     1.247609660 
N1 N    -1.418903570     0.583217430     0.669024900 
N2 N    -1.612270280     0.562279660     0.889897280 
N3 N    -2.169193220     0.528697200     1.591375610 
O1 O    -1.648046820     0.592378090     0.993582090 
O2 O    -2.267766530     0.537952320     1.759166330 
O3 O    -2.182697140     0.512430050     1.563962610 
H1 H     0.496200510     0.746455850     0.187212390 
H2 H     0.503700440     0.730167680     0.491279690 
H3 H     0.528564360     0.723709620     0.089645620 
H4 H     0.205582870     0.733369240    -0.019313140 
H5 H     0.180886950     0.739818740     0.379190340 
H6 H     0.233408500     0.708142820     0.551620570 
H7 H     0.257930200     0.701695270     0.152835310 
H8 H    -0.061707310     0.711727130     0.041402860 
H9 H    -0.086168130     0.718178220     0.440173500 
H10 H    -0.033620570     0.686462640     0.612282350 
H11 H    -0.009877560     0.680026410     0.213301420 
H12 H    -0.329459010     0.690140990     0.103708400 
H13 H    -0.353063920     0.696560080     0.502784320 
H14 H    -0.300651340     0.664807630     0.673505140 
H15 H    -0.278190670     0.658415910     0.274058350 
H16 H    -0.597830360     0.668651130     0.167710280 
H17 H    -0.620092060     0.674988980     0.567443470 
H18 H    -0.567827580     0.643171750     0.735234180 
H19 H    -0.547142130     0.636879600     0.334971120 
H20 H    -0.866861150     0.647277110     0.233427620 
H21 H    -0.887314150     0.653459080     0.634286440 
H22 H    -0.835083050     0.621533870     0.796849570 
H23 H    -0.816782310     0.615428180     0.395245440 
H24 H    -1.136327880     0.626041480     0.300385690 
H25 H    -1.154540500     0.631949300     0.703156230 
H26 H    -1.103229120     0.599734520     0.856397560 
H27 H    -1.088620540     0.594044420     0.450657380 
H28 H    -1.404694430     0.604745270     0.362072210 
H29 H    -1.424194900     0.610348660     0.768322910 
H30 H    -1.354935360     0.572927040     0.562960470 
H31 H    -1.535431180     0.553419210     0.769059100 
H32 H    -1.672373840     0.528128680     0.926375860 
H33 H    -1.916553360     0.513069820     1.233574110 
H34 H    -2.109473090     0.563734670     1.557260450 
H35 H    -1.865171680     0.579192820     1.250443760 

#END
data_-161.247_gel25_9_6881_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 80.7982
_cell_length_b 4.0961
_cell_length_c 13.6775
_cell_angle_alpha 90.0
_cell_angle_beta 151.5227
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.345048560     0.515876500     0.753455760 
C2 C     0.348903220     0.427951660     0.665313270 
C3 C     0.386608880     0.367891220     0.830742940 
C4 C     0.390749510     0.279409030     0.744193370 
C5 C     0.428441910     0.219244340     0.909578300 
C6 C     0.432523310     0.129589690     0.822781520 
C7 C     0.470201300     0.069492090     0.987952780 
C8 C     0.474201940    -0.021987590     0.900850310 
C9 C     0.511870150    -0.081426770     1.065763300 
C10 C     0.515769970    -0.175308840     0.978293910 
C11 C     0.553440920    -0.232961740     1.142972760 
C12 C     0.557227680    -0.329722750     1.055105110 
C13 C     0.594945020    -0.382577070     1.219869660 
C14 C     0.598110610    -0.480307890     1.128696330 
C15 C     0.645324260    -0.394855770     1.255947700 
C16 C     0.700273490    -0.353165910     1.443513200 
C17 C     0.735577950    -0.441184580     1.626318150 
C18 C     0.756924190    -0.354770400     1.660201560 
C19 C     0.742979900    -0.178389830     1.510233140 
C20 C     0.708164650    -0.088846490     1.328418210 
C21 C     0.686675290    -0.175108150     1.293865240 
N1 N     0.633897090    -0.526880890     1.282672800 
N2 N     0.680602650    -0.450027650     1.421823750 
N3 N     0.765486820    -0.085541600     1.545264540 
O1 O     0.626397130    -0.247074100     1.101768930 
O2 O     0.753359120     0.094756040     1.419477930 
O3 O     0.795171430    -0.193777570     1.698592310 
H1 H     0.317898390     0.557003200     0.632178680 
H2 H     0.355026220     0.320512560     0.852050220 
H3 H     0.359505980     0.738213330     0.846132080 
H4 H     0.338017860     0.624060620     0.563657130 
H5 H     0.333493160     0.209473550     0.569117940 
H6 H     0.397537330     0.171770580     0.932669550 
H7 H     0.402052280     0.586518890     0.927042890 
H8 H     0.379813630     0.475552500     0.642275070 
H9 H     0.375291790     0.060843090     0.647896850 
H10 H     0.439405470     0.023582690     1.011775510 
H11 H     0.443892780     0.438028180     1.005595080 
H12 H     0.421532580     0.325086690     0.720437090 
H13 H     0.417080260    -0.089316710     0.726871840 
H14 H     0.481236570    -0.125218380     1.090753050 
H15 H     0.485626180     0.288786780     1.083385970 
H16 H     0.463099390     0.172346000     0.797698280 
H17 H     0.458818910    -0.241652810     0.805739700 
H18 H     0.523040760    -0.274646180     1.169573940 
H19 H     0.527219170     0.138798060     1.160168130 
H20 H     0.504477010     0.017229510     0.873855570 
H21 H     0.500521420    -0.396312900     0.884551190 
H22 H     0.564846270    -0.424005700     1.248349630 
H23 H     0.568635550    -0.011241780     1.235654530 
H24 H     0.545613580    -0.139747110     0.948715780 
H25 H     0.542225470    -0.552972180     0.963574490 
H26 H     0.606916940    -0.571420980     1.327783830 
H27 H     0.609820740    -0.158129030     1.308375430 
H28 H     0.586764890    -0.290862370     1.023672230 
H29 H     0.584023310    -0.707238690     1.041453500 
H30 H     0.650313410    -0.647491450     1.412301140 
H31 H     0.693845050    -0.575496790     1.541870110 
H32 H     0.746237330    -0.578682500     1.742452960 
H33 H     0.784072800    -0.420746900     1.799921340 
H34 H     0.698218360     0.048078040     1.215315610 
H35 H     0.659638820    -0.107793380     1.153863710 

#END
data_-161.242_gel25_9_6133_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 42.4299
_cell_length_b 4.0935
_cell_length_c 13.5267
_cell_angle_alpha 90.0
_cell_angle_beta 113.6719
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.135603850     0.540012040     0.067839580 
C2 C     0.131493350     0.636312190     0.171296150 
C3 C     0.093864350     0.675736930     0.155171560 
C4 C     0.089464300     0.771719130     0.258212620 
C5 C     0.051846700     0.810999270     0.242097080 
C6 C     0.047488290     0.905790350     0.345308830 
C7 C     0.009886910     0.945328720     0.329329980 
C8 C     0.005581890     1.038248310     0.432774070 
C9 C    -0.031999150     1.078675490     0.416914560 
C10 C    -0.036239350     1.169127350     0.520650820 
C11 C    -0.073796540     1.211509720     0.504791090 
C12 C    -0.077966660     1.299011530     0.608865870 
C13 C    -0.115502350     1.345893780     0.592489790 
C14 C    -0.119074680     1.431935460     0.697597380 
C15 C    -0.166294970     1.359353100     0.756793720 
C16 C    -0.220215700     1.355413050     0.791000530 
C17 C    -0.254977220     1.451659770     0.747154140 
C18 C    -0.276381650     1.374621980     0.798375720 
C19 C    -0.263046250     1.199375280     0.894544810 
C20 C    -0.228777010     1.101708750     0.939329030 
C21 C    -0.207234470     1.178447970     0.888191060 
N1 N    -0.154620550     1.483220910     0.683744850 
N2 N    -0.200437260     1.443291670     0.734170440 
N3 N    -0.285598080     1.117142170     0.949393220 
O1 O    -0.148627960     1.190598960     0.833071690 
O2 O    -0.274608810     0.926430240     1.025523820 
O3 O    -0.314171640     1.244199430     0.915866600 
H1 H     0.162687360     0.513134770     0.081664180 
H2 H     0.122736730     0.307731390     0.036221700 
H3 H     0.124302730     0.724402550     0.004847270 
H4 H     0.145249190     0.865593340     0.202556430 
H5 H     0.143771870     0.451945590     0.233808820 
H6 H     0.080065630     0.446423570     0.123812170 
H7 H     0.081555670     0.860380860     0.092657210 
H8 H     0.103270250     1.000970570     0.289536860 
H9 H     0.101787270     0.586990960     0.320668380 
H10 H     0.038019050     0.581991790     0.210553560 
H11 H     0.039535460     0.996291080     0.179844360 
H12 H     0.061340430     1.134630940     0.376915000 
H13 H     0.059789630     0.720296610     0.407505970 
H14 H    -0.004000050     0.716879340     0.297363150 
H15 H    -0.002388130     1.131737120     0.267454830 
H16 H     0.019529810     1.266291680     0.464880730 
H17 H     0.017809860     0.851400640     0.494543260 
H18 H    -0.046001170     0.851212390     0.384301970 
H19 H    -0.044181710     1.266798640     0.355600570 
H20 H    -0.022126500     1.395837030     0.553506290 
H21 H    -0.024167360     0.980221720     0.581798400 
H22 H    -0.088002210     0.985688170     0.471277680 
H23 H    -0.085799340     1.402196960     0.444333950 
H24 H    -0.063571060     1.523538520     0.642729210 
H25 H    -0.066175170     1.106975520     0.669114570 
H26 H    -0.130231310     1.123301650     0.558303550 
H27 H    -0.127133740     1.542524290     0.534404870 
H28 H    -0.104949880     1.656360400     0.731188970 
H29 H    -0.108228990     1.238481120     0.757482620 
H30 H    -0.169978370     1.621867990     0.621658990 
H31 H    -0.212676480     1.584468790     0.668822550 
H32 H    -0.265161250     1.588286600     0.672140000 
H33 H    -0.303110610     1.447197190     0.765569490 
H34 H    -0.219298370     0.965862000     1.014127580 
H35 H    -0.180618260     1.104678740     0.921746290 

#END
data_-160.993_gel25_4_7815_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 9.1685
_cell_length_b 4.2636
_cell_length_c 28.2054
_cell_angle_alpha 90.0
_cell_angle_beta 79.7327
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.328795180     0.087180500     0.711447210 
C2 C     0.228699050     0.190182840     0.676330160 
C3 C     0.315381590     0.301209980     0.627777620 
C4 C     0.216281150     0.404471090     0.592360180 
C5 C     0.302942460     0.515340320     0.543817680 
C6 C     0.203675030     0.617408620     0.508377860 
C7 C     0.290152740     0.728493840     0.459823650 
C8 C     0.190681580     0.828710260     0.424342260 
C9 C     0.276941340     0.940594160     0.375803780 
C10 C     0.177226380     1.038379220     0.340263810 
C11 C     0.263305340     1.152050170     0.291809940 
C12 C     0.163324000     1.246942930     0.256192490 
C13 C     0.249558220     1.364770650     0.208042720 
C14 C     0.147495090     1.457150990     0.172937830 
C15 C     0.195801170     1.463738490     0.084451240 
C16 C     0.273671580     1.553021560    -0.004410390 
C17 C     0.379123890     1.708661770    -0.038762460 
C18 C     0.383282430     1.663745200    -0.087505810 
C19 C     0.281182620     1.461202560    -0.102317600 
C20 C     0.176018460     1.304899090    -0.069003040 
C21 C     0.171517790     1.349290820    -0.020092560 
N1 N     0.227060050     1.575267220     0.127010680 
N2 N     0.277197440     1.611750890     0.043983520 
N3 N     0.284838370     1.412733400    -0.153976250 
O1 O     0.106814240     1.254421000     0.082367900 
O2 O     0.189179450     1.244870800    -0.165975660 
O3 O     0.383497600     1.543201400    -0.182196400 
H1 H     0.264125060     0.008770960     0.745752960 
H2 H     0.400944060    -0.106565510     0.696538450 
H3 H     0.400024080     0.279893420     0.719056500 
H4 H     0.155369640     0.379334000     0.692558490 
H5 H     0.156028110    -0.004469760     0.670283530 
H6 H     0.388894310     0.112109470     0.611516700 
H7 H     0.388094060     0.496182600     0.633788210 
H8 H     0.142793060     0.593497630     0.608640740 
H9 H     0.143604040     0.209388540     0.586386030 
H10 H     0.376671370     0.326576270     0.527578970 
H11 H     0.375358680     0.710937230     0.549761130 
H12 H     0.129848220     0.805970150     0.524628620 
H13 H     0.131346570     0.421639510     0.502431880 
H14 H     0.364374600     0.540352820     0.443642760 
H15 H     0.362050940     0.925082800     0.465732690 
H16 H     0.116231230     1.016355320     0.440558320 
H17 H     0.119009560     0.631798040     0.418386250 
H18 H     0.351953970     0.753579020     0.359678910 
H19 H     0.347990230     1.138632590     0.381719040 
H20 H     0.101810500     1.224477890     0.356455660 
H21 H     0.106610750     0.839819040     0.334219290 
H22 H     0.339487240     0.966940600     0.275707520 
H23 H     0.332985750     1.352174420     0.297789140 
H24 H     0.086516430     1.430475880     0.272429820 
H25 H     0.094353980     1.045963860     0.249936510 
H26 H     0.327201440     1.183701140     0.191470830 
H27 H     0.315776280     1.569836260     0.213986570 
H28 H     0.071490630     1.641114240     0.188863510 
H29 H     0.080828400     1.256703960     0.165387070 
H30 H     0.301335680     1.748681040     0.127319110 
H31 H     0.347921420     1.782463830     0.049885400 
H32 H     0.458311860     1.866220030    -0.026895670 
H33 H     0.463648230     1.781928440    -0.114237610 
H34 H     0.098446400     1.149287660    -0.081804680 
H35 H     0.090797540     1.230052640     0.006214270 

#END
data_-160.982_gel25_33_2903_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 13.7899
_cell_length_b 4.0955
_cell_length_c 38.024
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.842593950     0.218072570     0.950784950 
C2 C     0.734957110     0.301675290     0.954485160 
C3 C     0.704503520     0.367040600     0.992551570 
C4 C     0.596970770     0.451256520     0.996540360 
C5 C     0.566540660     0.516724820     1.034593150 
C6 C     0.459063080     0.602105290     1.038519550 
C7 C     0.428495620     0.667497540     1.076557840 
C8 C     0.321123510     0.754693680     1.080398740 
C9 C     0.290353020     0.819416250     1.118428400 
C10 C     0.183126540     0.909003750     1.122162320 
C11 C     0.152117060     0.971929290     1.160198350 
C12 C     0.045066350     1.064383970     1.163811890 
C13 C     0.013922550     1.122512620     1.201904680 
C14 C    -0.093210040     1.215822640     1.204886960 
C15 C    -0.211472810     1.142437360     1.252531100 
C16 C    -0.309599820     1.111877720     1.308021480 
C17 C    -0.310122970     1.202460540     1.343717540 
C18 C    -0.387356290     1.123250760     1.365244910 
C19 C    -0.465189150     0.951593960     1.351089440 
C20 C    -0.466221290     0.859635810     1.315886830 
C21 C    -0.388913680     0.938677410     1.294214750 
N1 N    -0.125078770     1.267291660     1.241036430 
N2 N    -0.228861040     1.201397200     1.288190760 
N3 N    -0.547321830     0.866393140     1.373787210 
O1 O    -0.267556130     0.997438770     1.233351410 
O2 O    -0.610015950     0.686773880     1.361644350 
O3 O    -0.548482710     0.979906600     1.403635880 
H1 H     0.862372800     0.173026070     0.923370180 
H2 H     0.888164840     0.417350830     0.960504570 
H3 H     0.860929100    -0.000848190     0.965888220 
H4 H     0.691029670     0.101566750     0.943847930 
H5 H     0.718056130     0.516634110     0.938425060 
H6 H     0.748477200     0.567170640     1.003232440 
H7 H     0.721337100     0.151935010     1.008645740 
H8 H     0.553043680     0.251104490     0.985852040 
H9 H     0.580214610     0.666301440     0.980431840 
H10 H     0.610603690     0.716406270     1.045310530 
H11 H     0.583055610     0.301449530     1.050695100 
H12 H     0.414993400     0.402583360     1.027774300 
H13 H     0.442613620     0.817507600     1.022425270 
H14 H     0.472791170     0.866251350     1.087349850 
H15 H     0.444567790     0.451686100     1.092634410 
H16 H     0.276824200     0.556304600     1.069537790 
H17 H     0.305154160     0.970887910     1.064363810 
H18 H     0.334959430     1.016717510     1.129360640 
H19 H     0.305799930     0.602631950     1.134429900 
H20 H     0.138525260     0.712362040     1.111104750 
H21 H     0.167815410     1.126591560     1.106261050 
H22 H     0.197076250     1.167113220     1.171372890 
H23 H     0.166656740     0.753579990     1.176046270 
H24 H     0.000174270     0.870234350     1.152423710 
H25 H     0.030670640     1.284303830     1.148155800 
H26 H     0.058487920     1.315578970     1.213657560 
H27 H     0.025974980     0.901262330     1.217434530 
H28 H    -0.138133170     1.022249560     1.193769580 
H29 H    -0.108082370     1.439564980     1.190150060 
H30 H    -0.080547970     1.385791050     1.257668880 
H31 H    -0.177404820     1.324019760     1.301618820 
H32 H    -0.249125520     1.336237200     1.354539480 
H33 H    -0.388617080     1.191262110     1.392694150 
H34 H    -0.527891820     0.726533050     1.305785420 
H35 H    -0.388520230     0.869399560     1.266878300 

#END
data_-160.972_gel25_14_181_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.5829
_cell_length_b 49.8851
_cell_length_c 12.7295
_cell_angle_alpha 90.0
_cell_angle_beta 48.4064
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.015729450     0.367067610     0.240311250 
C2 C     0.949881370     0.387877770     0.169579890 
C3 C     1.275720720     0.408802800     0.085491770 
C4 C     1.212885270     0.429700520     0.014178190 
C5 C     1.538705340     0.450611700    -0.069926180 
C6 C     1.476146370     0.471435760    -0.141605500 
C7 C     1.801601830     0.492370550    -0.225702880 
C8 C     1.739602040     0.513081000    -0.297961570 
C9 C     2.064276780     0.534073110    -0.381843700 
C10 C     2.003071320     0.554635080    -0.454870660 
C11 C     2.326331890     0.575732290    -0.538119920 
C12 C     2.266148310     0.596119460    -0.612077790 
C13 C     2.586679570     0.617413270    -0.693535330 
C14 C     2.521497020     0.637513320    -0.767047810 
C15 C     2.718133760     0.684750980    -0.826416460 
C16 C     3.038957020     0.729943000    -0.909751690 
C17 C     3.403868450     0.742709550    -1.004857790 
C18 C     3.430157160     0.770285550    -1.018636080 
C19 C     3.088867460     0.785388350    -0.936729080 
C20 C     2.725131320     0.773196580    -0.842086380 
C21 C     2.697579460     0.745548240    -0.827992020 
N1 N     2.820109480     0.658298580    -0.843586850 
N2 N     3.038842040     0.702065160    -0.902440030 
N3 N     3.114603420     0.814656870    -0.950678360 
O1 O     2.381149970     0.692258820    -0.753063250 
O2 O     2.809620270     0.827259190    -0.887046810 
O3 O     3.440179460     0.824831800    -1.025265270 
H1 H     0.779337040     0.352370790     0.299408630 
H2 H     1.288793840     0.356154480     0.162555880 
H3 H     1.032897140     0.376614280     0.313472250 
H4 H     0.670704160     0.398080710     0.249343040 
H5 H     0.923993730     0.377740190     0.099657230 
H6 H     1.555351050     0.398609100     0.005678170 
H7 H     1.301714200     0.418973390     0.155408490 
H8 H     0.933242050     0.439882210     0.094024290 
H9 H     1.186838310     0.419509840    -0.055672420 
H10 H     1.818491140     0.440429580    -0.149581260 
H11 H     1.564213360     0.460855080    -0.000049100 
H12 H     1.196212540     0.481602170    -0.061980050 
H13 H     1.450876060     0.461178750    -0.211522950 
H14 H     2.081768190     0.482202340    -0.305014460 
H15 H     1.825934230     0.502708160    -0.155715060 
H16 H     1.459068440     0.523208650    -0.218707560 
H17 H     1.716013020     0.502729460    -0.368123590 
H18 H     2.345165250     0.523947710    -0.460663580 
H19 H     2.086475660     0.544533050    -0.311563470 
H20 H     1.721529410     0.564684400    -0.376150370 
H21 H     1.982430900     0.544167680    -0.525557350 
H22 H     2.608458650     0.565706220    -0.616302280 
H23 H     2.344954770     0.586354690    -0.467297180 
H24 H     1.982932610     0.606006830    -0.534011670 
H25 H     2.250367000     0.585505160    -0.683726720 
H26 H     2.871888670     0.607784920    -0.771738650 
H27 H     2.597260740     0.628484510    -0.621909410 
H28 H     2.240929060     0.647508770    -0.689567670 
H29 H     2.515362550     0.627284520    -0.841539840 
H30 H     3.101944210     0.652846400    -0.905107320 
H31 H     3.305416540     0.693675020    -0.959844240 
H32 H     3.668523910     0.730778800    -1.068301000 
H33 H     3.708530420     0.780328470    -1.091225000 
H34 H     2.466171720     0.785556260    -0.780186870 
H35 H     2.418156560     0.735770590    -0.755195080 

#END
data_-160.576_gel25_19_6163_final 
loop_
_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 4.5079
_cell_length_b 44.7409
_cell_length_c 10.7414
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.293086410     0.862156180     0.794106230 
C2 C     0.124386410     0.840416470     0.878193400 
C3 C     0.328922510     0.821353990     0.959650720 
C4 C     0.162354780     0.799550120     1.044231750 
C5 C     0.366832220     0.780503090     1.125695390 
C6 C     0.199862870     0.758789920     1.210558890 
C7 C     0.404003640     0.739714460     1.292046870 
C8 C     0.236523080     0.718142370     1.377355270 
C9 C     0.440287600     0.698994220     1.458711070 
C10 C     0.272184380     0.677607170     1.544608870 
C11 C     0.475679660     0.658320620     1.625496690 
C12 C     0.306886290     0.637152530     1.712109960 
C13 C     0.510821660     0.617593310     1.791551650 
C14 C     0.337489480     0.596698880     1.877736840 
C15 C     0.622788520     0.550505540     1.908115720 
C16 C     0.946906270     0.507703780     1.973727560 
C17 C     1.147786510     0.498361990     2.066135950 
C18 C     1.290106500     0.471085940     2.057444890 
C19 C     1.231902160     0.452831980     1.955457190 
C20 C     1.034192300     0.461608550     1.863050750 
C21 C     0.891001830     0.488942210     1.871451020 
N1 N     0.527174340     0.577450320     1.953031760 
N2 N     0.813230930     0.535530190     1.989723460 
N3 N     1.382382940     0.423879520     1.945558760 
O1 O     0.546297200     0.540613840     1.807506780 
O2 O     1.299060010     0.406639630     1.864091660 
O3 O     1.583123780     0.418599990     2.019444030 
H1 H     0.141877640     0.875495690     0.737153560 
H2 H     0.428200590     0.877597450     0.849130830 
H3 H     0.442283360     0.850177580     0.731098880 
H4 H    -0.014104320     0.825672400     0.821009700 
H5 H    -0.028638260     0.852917580     0.938065950 
H6 H     0.467793430     0.836091920     1.016870870 
H7 H     0.482071860     0.808817430     0.899802980 
H8 H     0.023515700     0.784824610     0.986972920 
H9 H     0.009246330     0.812106990     1.104004950 
H10 H     0.506138250     0.795225830     1.182767950 
H11 H     0.519485340     0.767884300     1.065955550 
H12 H     0.060343890     0.744084170     1.153508970 
H13 H     0.047370120     0.771426110     1.270317890 
H14 H     0.544287200     0.754416840     1.348790020 
H15 H     0.555735740     0.726982170     1.232315110 
H16 H     0.095736890     0.703483470     1.320652160 
H17 H     0.085235540     0.730898540     1.437212600 
H18 H     0.582168900     0.713643440     1.514991920 
H19 H     0.590461970     0.686107470     1.398873170 
H20 H     0.129410280     0.663039510     1.488393810 
H21 H     0.122890480     0.690521010     1.604764340 
H22 H     0.619974590     0.672854720     1.681197330 
H23 H     0.623295900     0.645220570     1.565401300 
H24 H     0.161177560     0.622766390     1.656463600 
H25 H     0.160749660     0.650279960     1.772880110 
H26 H     0.658530420     0.631710630     1.847432770 
H27 H     0.652050240     0.603931010     1.731329850 
H28 H     0.193555290     0.582223790     1.822616690 
H29 H     0.196612920     0.609526780     1.941087010 
H30 H     0.595209180     0.584904070     2.036680640 
H31 H     0.861951270     0.545799090     2.070728330 
H32 H     1.191900100     0.512737960     2.145339650 
H33 H     1.444888310     0.463661960     2.127737380 
H34 H     0.994316740     0.446857600     1.785156900 
H35 H     0.737115980     0.496093430     1.800710700 

#END
data_-160.569_gel25_9_7210_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 13.3671
_cell_length_b 4.1731
_cell_length_c 41.8904
_cell_angle_alpha 90.0
_cell_angle_beta 69.1983
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.466833040     1.044229010     0.421952600 
C2 C     0.362145930     0.966957870     0.416519710 
C3 C     0.372920810     0.974230050     0.378906470 
C4 C     0.268663720     0.896913100     0.373186310 
C5 C     0.279451170     0.904061730     0.335583840 
C6 C     0.175216620     0.825511660     0.329898030 
C7 C     0.185845100     0.832701250     0.292310820 
C8 C     0.081678220     0.752251230     0.286667450 
C9 C     0.092070070     0.760060610     0.249102560 
C10 C    -0.011994780     0.677119030     0.243509720 
C11 C    -0.001891580     0.686657680     0.205977060 
C12 C    -0.105824530     0.600743580     0.200437310 
C13 C    -0.095930790     0.614990780     0.162953470 
C14 C    -0.200594030     0.527072210     0.157995190 
C15 C    -0.260324140     0.741189870     0.113140860 
C16 C    -0.293126620     0.908444450     0.060148080 
C17 C    -0.252340880     0.883213540     0.024317580 
C18 C    -0.300337250     1.043048390     0.004662890 
C19 C    -0.390165460     1.230606950     0.020852820 
C20 C    -0.431850600     1.258949610     0.056225980 
C21 C    -0.383953900     1.098983300     0.076022600 
N1 N    -0.193689910     0.544057170     0.122500200 
N2 N    -0.239855270     0.739507120     0.078012850 
N3 N    -0.441416820     1.401166440     0.000156760 
O1 O    -0.330825820     0.899141220     0.133581600 
O2 O    -0.513274430     1.590282330     0.014736630 
O3 O    -0.409336280     1.344626030    -0.030572540 
H1 H     0.456910120     1.036965640     0.448995020 
H2 H     0.529542280     0.872640600     0.408492650 
H3 H     0.495748880     1.283392040     0.412316610 
H4 H     0.300134240     1.137687900     0.430871400 
H5 H     0.333584770     0.729863500     0.427151650 
H6 H     0.435027000     0.803562560     0.364512930 
H7 H     0.401444640     1.211526620     0.368245240 
H8 H     0.206597030     1.067589440     0.387587470 
H9 H     0.240202790     0.659650770     0.383862570 
H10 H     0.341675850     0.733896610     0.321165300 
H11 H     0.307650320     1.141524360     0.324918470 
H12 H     0.112959900     0.995471220     0.344339630 
H13 H     0.147096550     0.587943760     0.340553450 
H14 H     0.248363100     0.663575020     0.277841520 
H15 H     0.213546480     1.070615400     0.281680580 
H16 H     0.019093250     0.920898180     0.301194420 
H17 H     0.054137420     0.514051020     0.297250010 
H18 H     0.155017280     0.592602870     0.234531520 
H19 H     0.119021010     0.998746230     0.238563830 
H20 H    -0.075051570     0.843709200     0.258185730 
H21 H    -0.038677590     0.437853910     0.253936130 
H22 H     0.061618100     0.521699240     0.191221570 
H23 H     0.023919000     0.926526630     0.195616810 
H24 H    -0.169463300     0.764311660     0.215373720 
H25 H    -0.131240420     0.359729920     0.210581730 
H26 H    -0.032271540     0.453133070     0.147693330 
H27 H    -0.073099420     0.856961650     0.152954890 
H28 H    -0.263961900     0.690591580     0.172661850 
H29 H    -0.225421750     0.284088100     0.167183510 
H30 H    -0.136275370     0.417062620     0.104873070 
H31 H    -0.179411750     0.599663290     0.063413700 
H32 H    -0.182255080     0.736476540     0.011903470 
H33 H    -0.269779450     1.025742660    -0.022864860 
H34 H    -0.501738350     1.406686740     0.067933720 
H35 H    -0.415198320     1.118223380     0.103460080 

#END
data_-160.351_gel25_14_2096_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.4924
_cell_length_b 10.9679
_cell_length_c 44.4866
_cell_angle_alpha 90.0
_cell_angle_beta 96.193
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.088967720     0.187084920     0.111934560 
C2 C    -0.115669760     0.107897220     0.090231340 
C3 C     0.056668470     0.025487930     0.070388230 
C4 C    -0.145964990    -0.054214320     0.048614680 
C5 C     0.026334080    -0.136629240     0.028787300 
C6 C    -0.176608710    -0.216603900     0.007106060 
C7 C    -0.004685500    -0.299036820    -0.012749320 
C8 C    -0.207996410    -0.379442350    -0.034287270 
C9 C    -0.036532040    -0.461738410    -0.054215140 
C10 C    -0.240278470    -0.542715550    -0.075565220 
C11 C    -0.069220880    -0.624546240    -0.095631900 
C12 C    -0.273437660    -0.706218160    -0.116759830 
C13 C    -0.102163220    -0.786633890    -0.137101520 
C14 C    -0.310524070    -0.867823630    -0.157941830 
C15 C    -0.053462420    -0.896101310    -0.203444780 
C16 C     0.232452300    -0.961726020    -0.246122240 
C17 C     0.404030520    -1.057762460    -0.256216300 
C18 C     0.538521990    -1.047252420    -0.282605540 
C19 C     0.501918770    -0.939758600    -0.299201690 
C20 C     0.333297790    -0.843691290    -0.289656920 
C21 C     0.198038520    -0.853897010    -0.263208990 
N1 N    -0.152719620    -0.943969610    -0.177931860 
N2 N     0.104773920    -0.979902120    -0.219278570 
N3 N     0.644278570    -0.927922200    -0.327202400 
O1 O    -0.101595350    -0.791211240    -0.211523530 
O2 O     0.591288020    -0.835788860    -0.342427750 
O3 O     0.808314970    -1.010988820    -0.333757940 
H1 H    -0.039714540     0.244828870     0.125838700 
H2 H     0.239176130     0.130795540     0.127176970 
H3 H     0.228314490     0.246738460     0.099555710 
H4 H    -0.268151480     0.166335000     0.075704330 
H5 H    -0.257879590     0.051357980     0.103151130 
H6 H     0.209519110    -0.032991220     0.084908120 
H7 H     0.198954620     0.082001810     0.057432270 
H8 H    -0.298764130     0.004301910     0.034107310 
H9 H    -0.288177050    -0.110656340     0.061591160 
H10 H     0.179613500    -0.194970280     0.043291020 
H11 H     0.168007180    -0.080211400     0.015749190 
H12 H    -0.330081060    -0.158282160    -0.007380020 
H13 H    -0.318100540    -0.273043380     0.020161380 
H14 H     0.149574940    -0.357070010     0.001731960 
H15 H     0.135918130    -0.242610050    -0.025900140 
H16 H    -0.362706600    -0.321441650    -0.048723480 
H17 H    -0.348135810    -0.435999380    -0.021113460 
H18 H     0.119299100    -0.519342450    -0.039790700 
H19 H     0.102322460    -0.405180190    -0.067518490 
H20 H    -0.396902300    -0.485164110    -0.089905220 
H21 H    -0.378246090    -0.599598720    -0.062236870 
H22 H     0.088926970    -0.681616800    -0.081328690 
H23 H     0.066821290    -0.567691710    -0.109144820 
H24 H    -0.432811760    -0.649182480    -0.130910230 
H25 H    -0.408025840    -0.763756390    -0.103223390 
H26 H     0.058839940    -0.843923680    -0.123227820 
H27 H     0.026770910    -0.729544280    -0.151168390 
H28 H    -0.468287130    -0.811328080    -0.172186880 
H29 H    -0.440476200    -0.927960520    -0.144723420 
H30 H    -0.108571050    -1.031142360    -0.171964150 
H31 H     0.131583890    -1.064482150    -0.210530680 
H32 H     0.431443920    -1.141255370    -0.243133220 
H33 H     0.670895290    -1.120295350    -0.290591550 
H34 H     0.309615890    -0.761547000    -0.303118580 
H35 H     0.066583710    -0.780374250    -0.255482540 

#END
data_-160.147_gel25_1_690_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 6.7613
_cell_length_b 28.8612
_cell_length_c 4.0962
_cell_angle_alpha 89.6969
_cell_angle_beta 84.1073
_cell_angle_gamma 43.119
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.889483250     0.798759510     0.422959180 
C2 C     0.697313330     0.789840710     0.538872920 
C3 C     0.873304680     0.715551760     0.574992730 
C4 C     0.683139810     0.706074770     0.691185240 
C5 C     0.859093740     0.631812460     0.727414190 
C6 C     0.668655240     0.622455720     0.844816470 
C7 C     0.844243820     0.548219500     0.881030640 
C8 C     0.653490690     0.539027790     1.000300410 
C9 C     0.828617040     0.464805980     1.035922610 
C10 C     0.637498040     0.455820810     1.157643870 
C11 C     0.812179610     0.381585210     1.191544150 
C12 C     0.620673390     0.372832400     1.316196110 
C13 C     0.795423050     0.298490700     1.345289330 
C14 C     0.599830050     0.290958460     1.471477620 
C15 C     0.676439210     0.194959660     1.357430400 
C16 C     0.837856360     0.084592570     1.282166760 
C17 C     1.065143040     0.014918620     1.326365980 
C18 C     1.058357930    -0.029473570     1.225510530 
C19 C     0.822269830    -0.004252650     1.078666890 
C20 C     0.595228570     0.064409890     1.032578520 
C21 C     0.601225830     0.109086230     1.133447890 
N1 N     0.761021040     0.220378440     1.496173400 
N2 N     0.862049850     0.125783070     1.390836790 
N3 N     0.813815160    -0.051076590     0.970701030 
O1 O     0.459353560     0.229657720     1.221622330 
O2 O     0.610259590    -0.028060540     0.828297790 
O3 O     1.011189220    -0.110612710     1.029190930 
H1 H     0.758433810     0.852225630     0.399697590 
H2 H     1.041812030     0.780383550     0.596694270 
H3 H     1.019384240     0.770051080     0.182380190 
H4 H     0.542564930     0.810020440     0.364706120 
H5 H     0.564319540     0.820429510     0.776001820 
H6 H     1.028417010     0.695288190     0.749120280 
H7 H     1.006374900     0.684896110     0.337704550 
H8 H     0.528074260     0.726353530     0.517027780 
H9 H     0.550135080     0.736759490     0.928401620 
H10 H     1.014610580     0.611480060     0.901025570 
H11 H     0.991574100     0.601137030     0.490055530 
H12 H     0.512952320     0.642841810     0.671395610 
H13 H     0.536354150     0.653117130     1.082272060 
H14 H     1.000687170     0.527747220     1.053559510 
H15 H     0.975678180     0.517587120     0.643311460 
H16 H     0.496612390     0.559633090     0.828208680 
H17 H     0.522522460     0.569580590     1.238324360 
H18 H     0.986549790     0.444068610     1.206750140 
H19 H     0.958329620     0.434310670     0.797519390 
H20 H     0.478798270     0.476800250     0.987603560 
H21 H     0.508683200     0.486123050     1.396700520 
H22 H     0.972318430     0.360386440     1.359886140 
H23 H     0.939115940     0.351375430     0.952041310 
H24 H     0.459343740     0.394444780     1.149086460 
H25 H     0.495223490     0.402670830     1.557021170 
H26 H     0.958363250     0.276168140     1.511048490 
H27 H     0.915392900     0.268862580     1.104053800 
H28 H     0.440124200     0.312045070     1.304673970 
H29 H     0.479155200     0.319004230     1.715330310 
H30 H     0.941933640     0.190130460     1.606416220 
H31 H     1.035881070     0.101957730     1.507873240 
H32 H     1.248428550    -0.004316420     1.441049940 
H33 H     1.231532140    -0.083076230     1.257924800 
H34 H     0.415291800     0.082218130     0.917686680 
H35 H     0.427151610     0.162442360     1.099691760 

#END
data_-160.011_gel25_1_5933_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 8.7598
_cell_length_b 6.8442
_cell_length_c 29.3389
_cell_angle_alpha 42.6758
_cell_angle_beta 128.8089
_cell_angle_gamma 152.4994
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.130025950    -0.024413790     0.337273830 
C2 C     0.299912830     0.336799850     0.346324190 
C3 C     0.318784810     0.180841400     0.420420000 
C4 C     0.488627040     0.539979610     0.430035410 
C5 C     0.507602220     0.384147520     0.504107900 
C6 C     0.678628770     0.744610430     0.513634170 
C7 C     0.697681380     0.589235890     0.587676980 
C8 C     0.870515030     0.951613290     0.597086640 
C9 C     0.889123470     0.796338070     0.671095830 
C10 C     1.064320600     1.161172270     0.680362640 
C11 C     1.081407660     1.005022520     0.754338100 
C12 C     1.259422730     1.372736260     0.763448690 
C13 C     1.271922310     1.212442770     0.837410330 
C14 C     1.452011610     1.586137770     0.845340770 
C15 C     1.324695460     1.385799310     0.937368990 
C16 C     1.231068070     1.134413900     1.044574340 
C17 C     1.247341230     0.919677120     1.114868550 
C18 C     1.141402980     0.821848270     1.156399180 
C19 C     1.017563240     0.939193900     1.127650570 
C20 C     0.999250820     1.151665170     1.058312590 
C21 C     1.105304350     1.250407550     1.016499870 
N1 N     1.462405970     1.437733230     0.915433030 
N2 N     1.342955400     1.220445160     1.006420550 
N3 N     0.904350450     0.835873050     1.171418310 
O1 O     1.201826720     1.479440170     0.899996490 
O2 O     0.782719760     0.922784330     1.145035730 
O3 O     0.937940500     0.668214230     1.231944960 
H1 H     0.120313180     0.096021900     0.283960500 
H2 H     0.262135320    -0.066713320     0.360882760 
H3 H    -0.124688710    -0.385380850     0.360492170 
H4 H     0.167247530     0.380797500     0.320949050 
H5 H     0.551328320     0.697725510     0.321185300 
H6 H     0.451347680     0.136378800     0.445878800 
H7 H     0.067225320    -0.180279820     0.445619950 
H8 H     0.356015200     0.584344470     0.404561900 
H9 H     0.740085680     0.900933350     0.404806680 
H10 H     0.639586260     0.338747440     0.529624950 
H11 H     0.256151320     0.023764740     0.529318060 
H12 H     0.546855840     0.790387410     0.488068110 
H13 H     0.930128420     1.104846400     0.488441930 
H14 H     0.828427270     0.541762650     0.613312830 
H15 H     0.446160940     0.229910510     0.612824720 
H16 H     0.740251260     0.999955690     0.571328810 
H17 H     1.122232530     1.310629700     0.572028010 
H18 H     1.017934740     0.745591190     0.696962090 
H19 H     0.637371260     0.438633180     0.696075280 
H20 H     0.936371810     1.213461080     0.654274500 
H21 H     1.316534450     1.518364630     0.655594530 
H22 H     1.207418020     0.949500480     0.780612320 
H23 H     0.829255340     0.649892040     0.778984510 
H24 H     1.134743810     1.430636690     0.736794060 
H25 H     1.512593920     1.727257290     0.739207490 
H26 H     1.395173330     1.151693480     0.864731450 
H27 H     1.019813760     0.864738800     0.861374940 
H28 H     1.327407410     1.642473460     0.819216270 
H29 H     1.707559170     1.938039680     0.822945980 
H30 H     1.561728450     1.356671680     0.947826330 
H31 H     1.450039870     1.154008950     1.032629120 
H32 H     1.344210830     0.829296000     1.136862230 
H33 H     1.152475820     0.656926400     1.210439580 
H34 H     0.901710950     1.237982910     1.037730340 
H35 H     1.092934260     1.414961450     0.962670570 

#END
data_-160.002_gel25_1_963_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 4.1139
_cell_length_b 29.5127
_cell_length_c 6.6903
_cell_angle_alpha 44.2011
_cell_angle_beta 88.5661
_cell_angle_gamma 102.005
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.396139250     0.233137000     0.945529920 
C2 C     0.454931280     0.223424290     0.753114710 
C3 C     0.427450230     0.149481310     0.934094470 
C4 C     0.485480340     0.139191190     0.743725270 
C5 C     0.457868990     0.065265730     0.924666210 
C6 C     0.514693300     0.055009730     0.734018050 
C7 C     0.487337460    -0.018880160     0.914590340 
C8 C     0.542255230    -0.029105140     0.723620980 
C9 C     0.515821050    -0.102928020     0.903726660 
C10 C     0.568218490    -0.113122740     0.712383610 
C11 C     0.543854440    -0.186828270     0.892039360 
C12 C     0.593227890    -0.197001330     0.700300740 
C13 C     0.573726970    -0.270480290     0.880020490 
C14 C     0.622427350    -0.279544240     0.684111600 
C15 C     0.470251180    -0.377423650     0.764359410 
C16 C     0.374162850    -0.486223630     0.914761250 
C17 C     0.403683610    -0.552384490     1.134018820 
C18 C     0.291704080    -0.598546340     1.126466480 
C19 C     0.148286890    -0.578668400     0.897740890 
C20 C     0.116521820    -0.513554390     0.678752380 
C21 C     0.228458580    -0.467125370     0.685604080 
N1 N     0.610563810    -0.348961320     0.849991080 
N2 N     0.493586820    -0.442906010     0.939043000 
N3 N     0.029322250    -0.627353140     0.888143410 
O1 O     0.336167440    -0.348490090     0.558058970 
O2 O    -0.110958130    -0.609644900     0.692509270 
O3 O     0.077256360    -0.683011610     1.076613360 
H1 H     0.416765200     0.286307470     0.810873850 
H2 H     0.140678160     0.200375690     1.099993090 
H3 H     0.584936370     0.219731990     1.077132730 
H4 H     0.709135280     0.257893180     0.596121130 
H5 H     0.268217950     0.238828790     0.618294340 
H6 H     0.173160760     0.114929200     1.091458280 
H7 H     0.614392310     0.134025740     1.068994930 
H8 H     0.739730980     0.173757360     0.586407580 
H9 H     0.298497530     0.154675380     0.608888900 
H10 H     0.203898130     0.030674480     1.082439200 
H11 H     0.645393510     0.049815720     1.058974740 
H12 H     0.768519340     0.089641690     0.576055520 
H13 H     0.326958140     0.070435160     0.599890640 
H14 H     0.233962940    -0.053551920     1.073299810 
H15 H     0.675968330    -0.034235000     1.047844480 
H16 H     0.795284050     0.005669030     0.564468080 
H17 H     0.353111580    -0.013856050     0.590840280 
H18 H     0.263447940    -0.137767550     1.063943830 
H19 H     0.706228810    -0.118061310     1.035241430 
H20 H     0.819950920    -0.078097020     0.551384100 
H21 H     0.376838030    -0.098232960     0.581782960 
H22 H     0.293069040    -0.221979740     1.054493460 
H23 H     0.736994480    -0.201547240     1.020746030 
H24 H     0.842932770    -0.161527900     0.536630000 
H25 H     0.398345880    -0.182747640     0.573110930 
H26 H     0.325476780    -0.306544410     1.045345510 
H27 H     0.772989200    -0.284348350     1.001690240 
H28 H     0.871584690    -0.244609330     0.522101980 
H29 H     0.424347850    -0.267236220     0.561824450 
H30 H     0.719293280    -0.374432590     1.021735840 
H31 H     0.610103990    -0.461991710     1.104408880 
H32 H     0.515880970    -0.567454480     1.311552630 
H33 H     0.313048000    -0.649477860     1.293392280 
H34 H     0.003803530    -0.499873630     0.504438970 
H35 H     0.205775580    -0.416469000     0.517761830 

#END
data_-159.869_gel25_2_1010_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 33.0478
_cell_length_b 5.0187
_cell_length_c 8.7113
_cell_angle_alpha 88.1662
_cell_angle_beta 96.4787
_cell_angle_gamma 129.2997
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.239723120     0.557527550     0.909945220 
C2 C     0.268906210     0.521658600     0.798885640 
C3 C     0.321460360     0.625362440     0.874874390 
C4 C     0.350948790     0.590078810     0.764801070 
C5 C     0.403475260     0.693621660     0.840788440 
C6 C     0.432820320     0.656954240     0.730705570 
C7 C     0.485368090     0.760545780     0.806481690 
C8 C     0.514499130     0.721764440     0.696440100 
C9 C     0.567118890     0.826012480     0.771892280 
C10 C     0.595973310     0.784468570     0.661928920 
C11 C     0.648742680     0.890519650     0.736959880 
C12 C     0.677275000     0.845696010     0.627113840 
C13 C     0.730361110     0.956591750     0.701733590 
C14 C     0.758090720     0.908354680     0.590092080 
C15 C     0.854149140     1.348595840     0.646131630 
C16 C     0.951168740     1.720445020     0.732987320 
C17 C     0.989336990     1.731092480     0.829581110 
C18 C     1.041628590     2.024554470     0.845861850 
C19 C     1.056193360     2.311521600     0.764961350 
C20 C     1.019142040     2.306750400     0.668845400 
C21 C     0.966668410     2.012922710     0.652198380 
N1 N     0.809238110     1.017727620     0.657825360 
N2 N     0.899347460     1.414415190     0.723250790 
N3 N     1.111593510     2.623889790     0.781834590 
O1 O     0.854410580     1.561736860     0.574288310 
O2 O     1.124461520     2.856080200     0.694819730 
O3 O     1.141855420     2.634640320     0.882174440 
H1 H     0.202350480     0.481477740     0.852820450 
H2 H     0.231119660     0.395798160     1.008679680 
H3 H     0.263351570     0.824080860     0.955507310 
H4 H     0.275971450     0.679936790     0.699469430 
H5 H     0.243883210     0.254532660     0.752014180 
H6 H     0.314436410     0.467232540     0.974470050 
H7 H     0.346549950     0.892787510     0.921748340 
H8 H     0.357952190     0.748186370     0.665238260 
H9 H     0.325823660     0.322631520     0.717974150 
H10 H     0.396493080     0.536047400     0.940554950 
H11 H     0.428665640     0.961325250     0.887289130 
H12 H     0.439762490     0.814262530     0.630866570 
H13 H     0.407616730     0.389144080     0.684315500 
H14 H     0.478458670     0.604104160     0.906656060 
H15 H     0.510666600     1.028772390     0.852336390 
H16 H     0.521307620     0.877573280     0.596099060 
H17 H     0.489208730     0.453318500     0.650857780 
H18 H     0.560366430     0.671455380     0.872707190 
H19 H     0.592530650     1.095020560     0.816706280 
H20 H     0.602539260     0.937875350     0.560824880 
H21 H     0.570615500     0.515074360     0.617626920 
H22 H     0.642292630     0.738893500     0.838695010 
H23 H     0.674269920     1.160622750     0.780125570 
H24 H     0.683395770     0.995431680     0.524947970 
H25 H     0.651880000     0.574853430     0.584792470 
H26 H     0.724828130     0.809488830     0.804439680 
H27 H     0.756272170     1.228799150     0.740787860 
H28 H     0.764531740     1.058672610     0.488698000 
H29 H     0.733798240     0.637808110     0.550106490 
H30 H     0.810552690     0.848577910     0.718254850 
H31 H     0.894586520     1.218885530     0.779206820 
H32 H     0.977633510     1.506169980     0.892255720 
H33 H     1.071305280     2.036054870     0.919700110 
H34 H     1.031868090     2.534361470     0.607759360 
H35 H     0.937441680     2.004720160     0.578201830 

#END
data_-159.848_gel25_18_8921_final 
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 10.7829
_cell_length_b 45.7537
_cell_length_c 4.4838
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.348793460     0.394503450     0.767428410 
C2 C     0.427051010     0.415773960     0.583385870 
C3 C     0.507136420     0.435996010     0.775407330 
C4 C     0.585897600     0.457342710     0.593446500 
C5 C     0.665991230     0.477549500     0.785415140 
C6 C     0.745044200     0.498808540     0.603070690 
C7 C     0.825153730     0.519041840     0.794687750 
C8 C     0.904667280     0.540165040     0.611860240 
C9 C     0.984629200     0.560466510     0.803077550 
C10 C     1.064753220     0.581411780     0.619664120 
C11 C     1.144223670     0.601842950     0.810583490 
C12 C     1.225088490     0.622578060     0.626522370 
C13 C     1.303079530     0.643264100     0.817863580 
C14 C     1.383515100     0.663708830     0.629388200 
C15 C     1.404217870     0.708358170     0.929332050 
C16 C     1.463281190     0.750670320     1.255983040 
C17 C     1.557246570     0.761067370     1.446147570 
C18 C     1.541817830     0.786647620     1.605744700 
C19 C     1.431422680     0.802117440     1.575872780 
C20 C     1.337324730     0.792253940     1.389204830 
C21 C     1.352461860     0.766614740     1.228754570 
N1 N     1.457278730     0.683993140     0.806822660 
N2 N     1.486444380     0.724695520     1.103438880 
N3 N     1.414361290     0.829255950     1.744810430 
O1 O     1.296387280     0.715107690     0.887418090 
O2 O     1.317466210     0.842790210     1.708380590 
O3 O     1.498128840     0.836834050     1.912956950 
H1 H     0.292713980     0.380318560     0.624940760 
H2 H     0.407551680     0.380506080     0.905991640 
H3 H     0.285713760     0.406258240     0.916320710 
H4 H     0.366223770     0.429056680     0.441866930 
H5 H     0.487057070     0.403464220     0.431075210 
H6 H     0.568002990     0.422721220     0.917303060 
H7 H     0.447150510     0.448341110     0.927826640 
H8 H     0.524994940     0.470605170     0.451590490 
H9 H     0.645813140     0.444977290     0.441081670 
H10 H     0.726713080     0.464290060     0.927751030 
H11 H     0.606093730     0.489973740     0.937294510 
H12 H     0.684345410     0.512050700     0.460526640 
H13 H     0.804965370     0.486368170     0.451358400 
H14 H     0.885554920     0.505803440     0.938018160 
H15 H     0.765235590     0.531573040     0.945594050 
H16 H     0.844307760     0.553359220     0.468040800 
H17 H     0.964719080     0.527613570     0.461402150 
H18 H     1.044578710     0.547282590     0.948020160 
H19 H     0.924563150     0.573140890     0.952361700 
H20 H     1.004873130     0.594512870     0.473855070 
H21 H     1.125149190     0.568717600     0.471254670 
H22 H     1.203602640     0.588776400     0.957939150 
H23 H     1.083838640     0.614712310     0.957226140 
H24 H     1.165772880     0.635494620     0.477805840 
H25 H     1.286165320     0.609694400     0.481332770 
H26 H     1.362605620     0.630620580     0.968459880 
H27 H     1.242407070     0.656654000     0.957864080 
H28 H     1.324727370     0.676724590     0.482381620 
H29 H     1.447165860     0.651163480     0.489185310 
H30 H     1.546763610     0.679111630     0.846500870 
H31 H     1.573788710     0.717075440     1.123145840 
H32 H     1.643028180     0.748864610     1.468142700 
H33 H     1.613225450     0.794855500     1.752559230 
H34 H     1.252818300     0.804832860     1.371435990 
H35 H     1.280526020     0.758656210     1.083071720 

#END
data_-159.819_gel25_19_1646_final 
loop_
_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 56.7695
_cell_length_b 4.135
_cell_length_c 9.3031
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.664980390    -0.029786300     0.811510460 
C2 C     0.648045920     0.062106940     0.690298150 
C3 C     0.623200800     0.140900150     0.743784260 
C4 C     0.606125510     0.233482270     0.623381700 
C5 C     0.581291440     0.312371410     0.676863760 
C6 C     0.564261310     0.406082480     0.556379080 
C7 C     0.539415570     0.484902080     0.609661000 
C8 C     0.522452210     0.580375550     0.489099640 
C9 C     0.497580610     0.658544820     0.542116460 
C10 C     0.480703050     0.756340760     0.421475610 
C11 C     0.455789070     0.832751400     0.474220170 
C12 C     0.439010250     0.933334250     0.353504140 
C13 C     0.414032400     1.005025390     0.406224270 
C14 C     0.397588580     1.106264460     0.283911550 
C15 C     0.354931600     1.012500750     0.269743390 
C16 C     0.310979500     0.978253060     0.294466090 
C17 C     0.292095150     1.065627860     0.384407620 
C18 C     0.269427560     0.963231670     0.355090930 
C19 C     0.265472480     0.771284430     0.234644980 
C20 C     0.283868490     0.682061350     0.144263160 
C21 C     0.306622890     0.784321300     0.173291540 
N1 N     0.373548280     1.170814490     0.331151460 
N2 N     0.333267800     1.091783720     0.331896870 
N3 N     0.241471880     0.661449440     0.202987070 
O1 O     0.357155600     0.824075790     0.170081390 
O2 O     0.238951710     0.456090460     0.109263930 
O3 O     0.225301130     0.781566080     0.272241830 
H1 H     0.682576010    -0.084364210     0.770390020 
H2 H     0.666684560     0.167058900     0.889447430 
H3 H     0.658692330    -0.243102860     0.869609070 
H4 H     0.647070930    -0.135967590     0.612169120 
H5 H     0.655045900     0.271098350     0.631663870 
H6 H     0.624158600     0.339006110     0.822072580 
H7 H     0.616172340    -0.068220890     0.802418080 
H8 H     0.605178280     0.035348760     0.545131940 
H9 H     0.613172530     0.442533050     0.564807330 
H10 H     0.582240600     0.510038130     0.755346850 
H11 H     0.574213340     0.103108560     0.735131540 
H12 H     0.563326870     0.208565460     0.477821760 
H13 H     0.571344820     0.615468550     0.498208480 
H14 H     0.540354100     0.681656700     0.688602410 
H15 H     0.532287370     0.275133660     0.667334410 
H16 H     0.521551780     0.383960710     0.409989970 
H17 H     0.529573300     0.790528090     0.431648910 
H18 H     0.498482270     0.853882450     0.621766640 
H19 H     0.490402410     0.447836810     0.598857600 
H20 H     0.479872350     0.561616470     0.341533900 
H21 H     0.487848090     0.967865030     0.365135560 
H22 H     0.456602180     1.026042790     0.554872330 
H23 H     0.448562200     0.620514310     0.529502920 
H24 H     0.438326050     0.740995010     0.272425600 
H25 H     0.446157430     1.147174560     0.298849210 
H26 H     0.414468650     1.196430340     0.487774190 
H27 H     0.406620060     0.790003480     0.457751930 
H28 H     0.396754120     0.914582310     0.203437450 
H29 H     0.404178840     1.324208960     0.230859040 
H30 H     0.371028550     1.324938460     0.413434640 
H31 H     0.333467240     1.250864110     0.414011810 
H32 H     0.295338110     1.215330150     0.478113560 
H33 H     0.254780820     1.028540990     0.423325080 
H34 H     0.280147200     0.532785170     0.051653040 
H35 H     0.321083220     0.717496770     0.104402460 

#END
data_-159.759_gel25_14_1754_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 30.3821
_cell_length_b 4.1788
_cell_length_c 18.8836
_cell_angle_alpha 90.0
_cell_angle_beta 65.0909
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.336209860     0.562297560     0.969037940 
C2 C     0.302697520     0.488166230     1.054213660 
C3 C     0.250313090     0.421002360     1.067205510 
C4 C     0.216494600     0.346220730     1.152213420 
C5 C     0.164132350     0.278956110     1.165191350 
C6 C     0.130401240     0.203038330     1.250181490 
C7 C     0.078018490     0.135860910     1.263272900 
C8 C     0.044415300     0.058168520     1.348216200 
C9 C    -0.008012660    -0.008335940     1.361468050 
C10 C    -0.041452110    -0.088366900     1.446342570 
C11 C    -0.093952500    -0.153093350     1.459772100 
C12 C    -0.127204440    -0.235929450     1.544560820 
C13 C    -0.179807520    -0.295954300     1.558050940 
C14 C    -0.212349970    -0.379531240     1.643103810 
C15 C    -0.299367260    -0.267174910     1.715236060 
C16 C    -0.389993250    -0.213359010     1.770931320 
C17 C    -0.431043230    -0.302124140     1.759020360 
C18 C    -0.476677750    -0.191020480     1.807723090 
C19 C    -0.481582810     0.011164230     1.869149710 
C20 C    -0.441521250     0.101951580     1.882022920 
C21 C    -0.395701580    -0.009018020     1.833318410 
N1 N    -0.262898150    -0.432696320     1.657727770 
N2 N    -0.345350000    -0.336103530     1.719092980 
N3 N    -0.529883100     0.130259770     1.920994130 
O1 O    -0.292190620    -0.081145450     1.758884640 
O2 O    -0.532505550     0.334675120     1.969145490 
O3 O    -0.564879950     0.018301370     1.913129410 
H1 H     0.373351620     0.608846720     0.961410270 
H2 H     0.337337930     0.362155950     0.930935460 
H3 H     0.323664800     0.773180560     0.948460570 
H4 H     0.303079220     0.689126460     1.091282590 
H5 H     0.316740690     0.281191640     1.073917350 
H6 H     0.249893380     0.220011200     1.030086470 
H7 H     0.236212110     0.628121030     1.047544210 
H8 H     0.216935600     0.547230910     1.189297470 
H9 H     0.230633230     0.139157600     1.171817040 
H10 H     0.163694530     0.078392280     1.127987170 
H11 H     0.149935790     0.486264490     1.145780640 
H12 H     0.130869560     0.403450410     1.287400500 
H13 H     0.144606700    -0.004400630     1.269538410 
H14 H     0.077557230    -0.063822820     1.225854830 
H15 H     0.063731060     0.343732350     1.244219690 
H16 H     0.044955450     0.257505140     1.385660630 
H17 H     0.058682400    -0.150091850     1.367176970 
H18 H    -0.008552140    -0.206640790     1.323750340 
H19 H    -0.022382960     0.200547630     1.342930430 
H20 H    -0.040765900     0.109309450     1.484098650 
H21 H    -0.027161030    -0.298062540     1.464746080 
H22 H    -0.094677200    -0.349386000     1.421685980 
H23 H    -0.108391320     0.057415510     1.441995320 
H24 H    -0.126213810    -0.040624520     1.582665260 
H25 H    -0.112948720    -0.448015630     1.562173480 
H26 H    -0.181309670    -0.490225250     1.520088450 
H27 H    -0.194553400    -0.082365790     1.542336920 
H28 H    -0.211681580    -0.184827690     1.681153410 
H29 H    -0.199288720    -0.595457670     1.660837510 
H30 H    -0.270221800    -0.584545520     1.622737510 
H31 H    -0.347103780    -0.494098030     1.680015190 
H32 H    -0.426887180    -0.459839270     1.710972250 
H33 H    -0.508475290    -0.257294710     1.799182820 
H34 H    -0.446685710     0.259294730     1.930311910 
H35 H    -0.364268190     0.058873740     1.842448520 

#END
data_-159.734_gel25_2_6800_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.3127
_cell_length_b 13.3061
_cell_length_c 24.1648
_cell_angle_alpha 115.3037
_cell_angle_beta 96.1371
_cell_angle_gamma 47.5825
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.406487600     0.457343500     0.185507680 
C2 C     0.506595080     0.460128490     0.247544780 
C3 C     0.421883540     0.396221270     0.273330800 
C4 C     0.521361140     0.398332310     0.335350600 
C5 C     0.436800410     0.334387150     0.361111930 
C6 C     0.537666330     0.336040720     0.423008570 
C7 C     0.453133560     0.272203630     0.448854630 
C8 C     0.556109200     0.273121230     0.510550680 
C9 C     0.471016120     0.209673300     0.536559770 
C10 C     0.576744840     0.209611770     0.597989180 
C11 C     0.489931060     0.147045490     0.624256600 
C12 C     0.598927400     0.145799660     0.685367880 
C13 C     0.507199370     0.085330130     0.712027360 
C14 C     0.619689820     0.084531180     0.772952780 
C15 C     0.239126220     0.133013950     0.850493390 
C16 C    -0.085078100     0.131827300     0.918127930 
C17 C    -0.088526660     0.033866810     0.925985630 
C18 C    -0.344406060     0.094012450     0.973981720 
C19 C    -0.600490600     0.253806550     1.014756690 
C20 C    -0.602136460     0.352793710     1.007881110 
C21 C    -0.345936930     0.292912590     0.959815780 
N1 N     0.529721530     0.029724280     0.799898080 
N2 N     0.182157720     0.061592640     0.868513900 
N3 N    -0.873024110     0.318439250     1.065735780 
O1 O     0.052260250     0.272850040     0.877224370 
O2 O    -1.110626190     0.460323830     1.097814950 
O3 O    -0.847335660     0.226646410     1.073300780 
H1 H     0.470156320     0.503359940     0.168134800 
H2 H     0.548021440     0.338690700     0.148192040 
H3 H     0.122573040     0.527321490     0.192027980 
H4 H     0.367555680     0.579619810     0.283635140 
H5 H     0.790150770     0.392503290     0.240107570 
H6 H     0.560748240     0.276646880     0.237223450 
H7 H     0.138062490     0.463896180     0.280828270 
H8 H     0.382491460     0.517906590     0.371428510 
H9 H     0.805158320     0.330670270     0.327805130 
H10 H     0.575044130     0.214927890     0.324987800 
H11 H     0.152878360     0.402257970     0.368817640 
H12 H     0.399697590     0.455467330     0.459118930 
H13 H     0.821661160     0.268077430     0.415257150 
H14 H     0.590082140     0.152963950     0.412666190 
H15 H     0.168926460     0.340524310     0.456857470 
H16 H     0.419807490     0.392288080     0.546699070 
H17 H     0.840487790     0.204537590     0.502473480 
H18 H     0.605855980     0.090770110     0.500310110 
H19 H     0.186357520     0.278773330     0.544983970 
H20 H     0.443073970     0.328379230     0.634158880 
H21 H     0.861734910     0.139976650     0.589461740 
H22 H     0.621570250     0.028626570     0.587990330 
H23 H     0.204652090     0.217399770     0.633288530 
H24 H     0.469174260     0.264002830     0.721467520 
H25 H     0.884908710     0.074454490     0.676207490 
H26 H     0.634469730    -0.032718090     0.676300650 
H27 H     0.221158400     0.158382170     0.722670550 
H28 H     0.489386490     0.202154330     0.809115130 
H29 H     0.905753580     0.010548200     0.764119110 
H30 H     0.678001560    -0.085141680     0.778995420 
H31 H     0.353509530    -0.055205020     0.843013020 
H32 H     0.112129260    -0.090596500     0.893970450 
H33 H    -0.350029980     0.020056800     0.980500310 
H34 H    -0.805049660     0.476307080     1.040427410 
H35 H    -0.343223340     0.367913640     0.953806840 

#END
data_-159.601_gel25_2_9282_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 31.0864
_cell_length_b 9.9718
_cell_length_c 4.3466
_cell_angle_alpha 116.1406
_cell_angle_beta 72.7084
_cell_angle_gamma 82.5774
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.295590090     0.539279650     0.177798240 
C2 C     0.336960000     0.395858880     0.031275500 
C3 C     0.379850230     0.438499050     0.105324460 
C4 C     0.421419580     0.295858350    -0.039808420 
C5 C     0.464287500     0.338495280     0.034357680 
C6 C     0.505761470     0.195738360    -0.109712100 
C7 C     0.548668920     0.238155850    -0.035941550 
C8 C     0.589997100     0.095271520    -0.178287520 
C9 C     0.632984210     0.137417550    -0.105589100 
C10 C     0.674122770    -0.005612380    -0.245638550 
C11 C     0.717236270     0.036294550    -0.175098350 
C12 C     0.758153880    -0.106890230    -0.312375430 
C13 C     0.801453320    -0.064836050    -0.246431150 
C14 C     0.841840790    -0.209618750    -0.384408510 
C15 C     0.927048090    -0.243662420    -0.623664380 
C16 C     1.010870380    -0.238126290    -0.755517580 
C17 C     1.039939580    -0.161150990    -0.594041990 
C18 C     1.087731460    -0.201732010    -0.800976710 
C19 C     1.106906310    -0.320535200    -1.173722760 
C20 C     1.078847730    -0.398204200    -1.339036580 
C21 C     1.030909320    -0.357861110    -1.132410630 
N1 N     0.883852010    -0.172744040    -0.330209390 
N2 N     0.963071830    -0.189879190    -0.527054280 
N3 N     1.157573920    -0.364066950    -1.395061400 
O1 O     0.933240070    -0.344468760    -0.935980420 
O2 O     1.173244700    -0.466425330    -1.724938910 
O3 O     1.181341810    -0.295408380    -1.237027250 
H1 H     0.265458560     0.505516860     0.121712620 
H2 H     0.283537480     0.616016000     0.479808640 
H3 H     0.305850460     0.608453090     0.046669980 
H4 H     0.347629740     0.319316900    -0.269877740 
H5 H     0.325417200     0.326633280     0.159840470 
H6 H     0.369200680     0.515204020     0.406687710 
H7 H     0.391449960     0.507716100    -0.023449900 
H8 H     0.432045900     0.219201420    -0.341107330 
H9 H     0.409780010     0.226717640     0.089046500 
H10 H     0.453644700     0.415426170     0.335575100 
H11 H     0.476014590     0.407298100    -0.095241870 
H12 H     0.516379760     0.118727620    -0.410854640 
H13 H     0.494014540     0.127038080     0.020161340 
H14 H     0.538021670     0.315617720     0.265075160 
H15 H     0.560547180     0.306312580    -0.167040190 
H16 H     0.600579610     0.017630900    -0.479119250 
H17 H     0.578109880     0.027336030    -0.046528080 
H18 H     0.622369770     0.215691050     0.195047460 
H19 H     0.645046030     0.204580940    -0.239085360 
H20 H     0.684615130    -0.084194310    -0.545916420 
H21 H     0.662082720    -0.072392390    -0.110900680 
H22 H     0.706739410     0.115699850     0.124847320 
H23 H     0.729528720     0.101920670    -0.312307830 
H24 H     0.768422780    -0.186737000    -0.611667170 
H25 H     0.745945250    -0.171943720    -0.173008480 
H26 H     0.791639370     0.015443160     0.051917900 
H27 H     0.814441530    -0.003246730    -0.392324570 
H28 H     0.852344330    -0.288911060    -0.682671710 
H29 H     0.830531510    -0.273380480    -0.240627120 
H30 H     0.880086580    -0.089817190    -0.075809250 
H31 H     0.953973250    -0.105911100    -0.259889720 
H32 H     1.024692840    -0.068630000    -0.303210820 
H33 H     1.110423190    -0.143495900    -0.680326710 
H34 H     1.094941900    -0.489920640    -1.629230960 
H35 H     1.008650220    -0.416828470    -1.256013540 

#END
data_-159.591_gel25_1_4863_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 40.0509
_cell_length_b 6.7482
_cell_length_c 14.3931
_cell_angle_alpha 16.553
_cell_angle_beta 32.1451
_cell_angle_gamma 29.1869
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.385863970     0.005891760     0.489642670 
C2 C     0.377541760    -0.417820310     0.613790190 
C3 C     0.302869900    -0.285740180     0.711459980 
C4 C     0.293967670    -0.706465150     0.835682620 
C5 C     0.219316230    -0.574160810     0.933192670 
C6 C     0.210475760    -0.993021580     1.056206320 
C7 C     0.135858920    -0.861648700     1.153974050 
C8 C     0.127091940    -1.277439960     1.275100250 
C9 C     0.052528370    -1.148279530     1.373738140 
C10 C     0.043847300    -1.559963890     1.492381810 
C11 C    -0.030636940    -1.434953470     1.592912010 
C12 C    -0.039230030    -1.841668210     1.708597870 
C13 C    -0.113590660    -1.724837120     1.813427630 
C14 C    -0.121023050    -2.133758710     1.926904780 
C15 C    -0.219063160    -1.865399600     1.932507990 
C16 C    -0.328679540    -1.660455750     2.015500590 
C17 C    -0.396759970    -1.573748310     2.151412130 
C18 C    -0.442713910    -1.404105290     2.110471520 
C19 C    -0.420688780    -1.319322950     1.931850780 
C20 C    -0.353653620    -1.402348140     1.795314290 
C21 C    -0.307425310    -1.572317480     1.835785770 
N1 N    -0.191356800    -2.041255480     2.033338660 
N2 N    -0.285725050    -1.831618840     2.068605380 
N3 N    -0.469146300    -1.140246620     1.887777800 
O1 O    -0.188559980    -1.744422520     1.740964170 
O2 O    -0.449411480    -1.028509410     1.714777880 
O3 O    -0.526659070    -1.112862000     2.026819540 
H1 H     0.439598550    -0.097501180     0.421301810 
H2 H     0.356785760     0.620335650     0.274620490 
H3 H     0.367121780    -0.173812360     0.676974690 
H4 H     0.408361850    -1.029369490     0.824303500 
H5 H     0.398254460    -0.241593630     0.424763710 
H6 H     0.271964750     0.326309230     0.500964420 
H7 H     0.282101150    -0.462395230     0.900809940 
H8 H     0.324886890    -1.318337430     1.046097520 
H9 H     0.314764660    -0.529564510     0.646213270 
H10 H     0.188360780     0.037825740     0.723007590 
H11 H     0.198548670    -0.752759270     1.123243130 
H12 H     0.241476730    -1.604925300     1.266199470 
H13 H     0.231221070    -0.813828720     0.865960780 
H14 H     0.104799980    -0.249540450     0.944347490 
H15 H     0.115176110    -1.043613100     1.345148920 
H16 H     0.158264580    -1.889323470     1.484254940 
H17 H     0.147674840    -1.094098690     1.083546390 
H18 H     0.021264350    -0.536149680     1.165137560 
H19 H     0.032050060    -1.335541010     1.566574870 
H20 H     0.075317970    -2.171626890     1.700106990 
H21 H     0.064093600    -1.370177760     1.298918960 
H22 H    -0.062269450    -0.823140960     1.386076460 
H23 H    -0.050726450    -1.630370950     1.788169000 
H24 H    -0.007242490    -2.452517050     1.913915670 
H25 H    -0.019583260    -1.641987160     1.512312680 
H26 H    -0.146211450    -1.115669260     1.610503040 
H27 H    -0.132875910    -1.939858680     2.014452200 
H28 H    -0.089576630    -2.742492940     2.132510870 
H29 H    -0.103292530    -1.925879050     1.730703100 
H30 H    -0.218131200    -2.137672270     2.192069490 
H31 H    -0.306083910    -1.942241380     2.224757200 
H32 H    -0.413498550    -1.640945460     2.290380710 
H33 H    -0.495107710    -1.336397000     2.213680370 
H34 H    -0.338331270    -1.332393200     1.658031260 
H35 H    -0.255297800    -1.638516480     1.731644220 

#END
data_-159.450_gel25_14_9043_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.9828
_cell_length_b 56.011
_cell_length_c 12.3445
_cell_angle_alpha 90.0
_cell_angle_beta 18.4596
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.418877720     0.858375910     0.874995440 
C2 C     0.682401640     0.836515600     0.703926270 
C3 C     0.606104840     0.815061910     0.688162980 
C4 C     0.868560130     0.793104250     0.517155250 
C5 C     0.792398180     0.771661350     0.501283520 
C6 C     1.056281950     0.749746800     0.329046180 
C7 C     0.980368290     0.728283070     0.313098830 
C8 C     1.246382200     0.706434590     0.138985110 
C9 C     1.170192970     0.684931620     0.123503790 
C10 C     1.438970580     0.663169080    -0.053064000 
C11 C     1.361328940     0.641607530    -0.066964180 
C12 C     1.633376660     0.619944970    -0.246457500 
C13 C     1.550729940     0.598307520    -0.255610240 
C14 C     1.827117190     0.576898080    -0.437285230 
C15 C     1.640359620     0.534576990    -0.314589030 
C16 C     1.445193540     0.492954320    -0.221181650 
C17 C     1.351577000     0.478688700    -0.240082880 
C18 C     1.236536950     0.455037380    -0.139703580 
C19 C     1.214285080     0.445426590    -0.018855360 
C20 C     1.305501420     0.459191920     0.001966830 
C21 C     1.421056950     0.482914940    -0.098515600 
N1 N     1.749097930     0.555897870    -0.444365770 
N2 N     1.558319820     0.516618740    -0.327448380 
N3 N     1.091943060     0.420354010     0.088474170 
O1 O     1.621556170     0.531644680    -0.202547380 
O2 O     1.085057130     0.412222140     0.185900820 
O3 O     1.003445020     0.408971080     0.074553700 
H1 H     0.479852510     0.873422090     0.882424980 
H2 H     0.490502200     0.864188900     0.737428780 
H3 H     0.080222710     0.854394980     1.138396690 
H4 H     0.611725220     0.831399300     0.841942100 
H5 H     1.019358680     0.841152140     0.443813170 
H6 H     0.676490490     0.820169000     0.550254070 
H7 H     0.268940900     0.810397320     0.948429690 
H8 H     0.798105770     0.788009150     0.655112420 
H9 H     1.205595220     0.797789460     0.256988740 
H10 H     0.861966120     0.776767940     0.363971490 
H11 H     0.455600100     0.766931090     0.761450920 
H12 H     0.987036850     0.744651470     0.466138540 
H13 H     1.393051380     0.754487190     0.068826420 
H14 H     1.048162740     0.733398200     0.177061710 
H15 H     0.643958250     0.723475060     0.573353460 
H16 H     1.179332270     0.701349570     0.274519750 
H17 H     1.582781500     0.711247090    -0.121474260 
H18 H     1.235185330     0.690040100    -0.010537630 
H19 H     0.834313670     0.680029090     0.384016970 
H20 H     1.375306470     0.658117670     0.080077980 
H21 H     1.774906580     0.668060260    -0.314052520 
H22 H     1.422221380     0.646671070    -0.198109910 
H23 H     1.026295010     0.636585680     0.193987040 
H24 H     1.574548790     0.614989450    -0.116703950 
H25 H     1.968764430     0.624922870    -0.508453810 
H26 H     1.607125410     0.603041410    -0.383851820 
H27 H     1.218909310     0.592923060     0.005370570 
H28 H     1.767522810     0.571826370    -0.307589490 
H29 H     2.162507250     0.581420130    -0.701656060 
H30 H     1.761299690     0.557651470    -0.534792330 
H31 H     1.583208670     0.521017570    -0.425476590 
H32 H     1.369665550     0.486328630    -0.334586610 
H33 H     1.163728720     0.443900090    -0.152837130 
H34 H     1.285016710     0.451134430     0.097053590 
H35 H     1.492858870     0.493837950    -0.084136430 

#END
data_-159.421_gel25_2_5889_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.0868
_cell_length_b 35.3425
_cell_length_c 5.5663
_cell_angle_alpha 58.6616
_cell_angle_beta 123.6247
_cell_angle_gamma 131.1212
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.645978410     0.242684960     0.591067560 
C2 C     0.806323100     0.275589170     0.818699590 
C3 C     0.834692850     0.329313470     0.697442380 
C4 C     0.994618890     0.362527120     0.923521150 
C5 C     1.022911380     0.416225410     0.802327700 
C6 C     1.182330460     0.449317280     1.029054920 
C7 C     1.210893530     0.503038580     0.908190020 
C8 C     1.369487060     0.535949480     1.135825240 
C9 C     1.398647080     0.589734680     1.015174770 
C10 C     1.556141100     0.622412260     1.243961730 
C11 C     1.586360710     0.676318550     1.123108940 
C12 C     1.742533950     0.708725760     1.353231620 
C13 C     1.774689560     0.762861480     1.230605800 
C14 C     1.930741460     0.794494780     1.464626910 
C15 C     2.074925060     0.883730190     1.156503010 
C16 C     2.186944620     0.976316300     0.865567070 
C17 C     2.190807450     1.019906760     0.821465060 
C18 C     2.286508210     1.066642690     0.632212530 
C19 C     2.379728620     1.070104540     0.484717190 
C20 C     2.377820400     1.027530390     0.524989790 
C21 C     2.282040840     0.980601010     0.714633510 
N1 N     1.966656450     0.846617650     1.351593400 
N2 N     2.087095830     0.930709140     1.060075960 
N3 N     2.481327370     1.119552050     0.283314850 
O1 O     2.153876580     0.876375080     1.078110760 
O2 O     2.569577110     1.122053200     0.166184740 
O3 O     2.472020610     1.155561480     0.243714820 
H1 H     0.628632850     0.204551970     0.683479010 
H2 H     0.494158330     0.236664260     0.518445290 
H3 H     0.690353240     0.261598650     0.392867200 
H4 H     0.955587750     0.280038410     0.892677760 
H5 H     0.760876180     0.255194570     1.017757510 
H6 H     0.685336260     0.324904180     0.623142010 
H7 H     0.880308950     0.349772720     0.498282760 
H8 H     1.143901380     0.366914610     0.997759910 
H9 H     0.948888340     0.342029850     1.122580270 
H10 H     0.873553900     0.411847060     0.727486380 
H11 H     1.069150390     0.436788780     0.603708000 
H12 H     1.331644750     0.453659220     1.104118560 
H13 H     1.135930210     0.428741570     1.227546680 
H14 H     1.061449820     0.498709600     0.832138400 
H15 H     1.258106780     0.523709740     0.710408330 
H16 H     1.518812090     0.540185610     1.212390290 
H17 H     1.321953800     0.515290650     1.333311910 
H18 H     1.249161040     0.585526750     0.937208930 
H19 H     1.447314990     0.610515360     0.818711140 
H20 H     1.705391500     0.626448050     1.322835700 
H21 H     1.506942200     0.601695860     1.439898450 
H22 H     1.436988050     0.672362070     1.042349850 
H23 H     1.637196360     0.697207190     0.928744190 
H24 H     1.891433680     0.712374570     1.435388180 
H25 H     1.690875220     0.687992140     1.546833770 
H26 H     1.626729900     0.759780650     1.146739170 
H27 H     1.830969080     0.784137330     1.041940130 
H28 H     2.079475450     0.798470390     1.545586380 
H29 H     1.878514270     0.774928250     1.655590820 
H30 H     1.903511290     0.854114410     1.411295550 
H31 H     2.015891410     0.932521290     1.139227680 
H32 H     2.117708250     1.016861230     0.937340030 
H33 H     2.290470680     1.100385720     0.596361370 
H34 H     2.451801230     1.031631860     0.406822180 
H35 H     2.279126000     0.947224310     0.748476880 

#END
data_-159.416_gel25_14_971_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 25.9708
_cell_length_b 14.991
_cell_length_c 5.5987
_cell_angle_alpha 90.0
_cell_angle_beta 83.562
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.760838780     0.599882340     0.439918810 
C2 C     0.728351700     0.641646590     0.656134190 
C3 C     0.673880620     0.601813160     0.702704090 
C4 C     0.641075360     0.643066310     0.918794610 
C5 C     0.586629940     0.603218190     0.965396560 
C6 C     0.553942390     0.644313740     1.182097540 
C7 C     0.499475610     0.604573590     1.228894900 
C8 C     0.466962310     0.645398350     1.446504210 
C9 C     0.412436130     0.605898780     1.493272820 
C10 C     0.380147150     0.646356340     1.712061920 
C11 C     0.325509040     0.607294590     1.758228500 
C12 C     0.293479480     0.647301760     1.978422270 
C13 C     0.238631710     0.609077110     2.022126350 
C14 C     0.207384980     0.649740230     2.243558200 
C15 C     0.117649700     0.641781150     2.145705500 
C16 C     0.024240310     0.611599330     2.099294540 
C17 C    -0.021440780     0.575867900     2.221412950 
C18 C    -0.068392290     0.584797600     2.129598600 
C19 C    -0.069963960     0.629897780     1.913331830 
C20 C    -0.025306310     0.665757610     1.789613740 
C21 C     0.021846970     0.656954080     1.881135240 
N1 N     0.154619520     0.615408480     2.286758530 
N2 N     0.069914120     0.599553700     2.204418890 
N3 N    -0.119634540     0.639527530     1.814721380 
O1 O     0.125735610     0.697149520     1.986802230 
O2 O    -0.120718600     0.686238580     1.635724260 
O3 O    -0.157238290     0.600216790     1.917193900 
H1 H     0.799517850     0.629432480     0.410974840 
H2 H     0.765502800     0.528070580     0.465276770 
H3 H     0.742404810     0.609277680     0.275284400 
H4 H     0.725267040     0.713777150     0.628589100 
H5 H     0.748289770     0.633276620     0.817247690 
H6 H     0.676924070     0.529600450     0.730142010 
H7 H     0.653878390     0.610205590     0.541585030 
H8 H     0.638053580     0.715265520     0.891276790 
H9 H     0.661115530     0.634657950     1.079769680 
H10 H     0.589642920     0.530988860     0.992407690 
H11 H     0.566526600     0.611810190     0.804692680 
H12 H     0.550965720     0.716552680     1.155212550 
H13 H     0.574056890     0.635653650     1.342757090 
H14 H     0.502439860     0.532284040     1.254947010 
H15 H     0.479270580     0.613538330     1.068640310 
H16 H     0.464090730     0.717709670     1.420727220 
H17 H     0.487151860     0.636259460     1.606759530 
H18 H     0.415280300     0.533516920     1.517885880 
H19 H     0.392131850     0.615474280     1.333574420 
H20 H     0.377474720     0.718771710     1.687927820 
H21 H     0.400380920     0.636445070     1.871878560 
H22 H     0.328103230     0.534789200     1.780867990 
H23 H     0.305113130     0.617836370     1.599298290 
H24 H     0.291192160     0.719846910     1.956455510 
H25 H     0.313709180     0.636176960     2.137784230 
H26 H     0.240351230     0.536465640     2.043661170 
H27 H     0.217885740     0.621904150     1.865957930 
H28 H     0.204763660     0.721878130     2.221683290 
H29 H     0.226418310     0.637119690     2.404852730 
H30 H     0.146508890     0.569430310     2.416476990 
H31 H     0.067530000     0.554705130     2.339391640 
H32 H    -0.019861210     0.540789210     2.389928210 
H33 H    -0.103732980     0.557641030     2.221561220 
H34 H    -0.027975050     0.700377350     1.622137170 
H35 H     0.056825960     0.684334510     1.787666580 

#END
data_-159.379_gel25_2_8946_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.0076
_cell_length_b 4.3248
_cell_length_c 30.6386
_cell_angle_alpha 66.1912
_cell_angle_beta 62.2448
_cell_angle_gamma 95.0997
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.843979240     0.446445780     0.218492700 
C2 C     0.744984070     0.345584460     0.280966030 
C3 C     0.830031830     0.392585720     0.306957180 
C4 C     0.732017560     0.292772020     0.369431360 
C5 C     0.817045110     0.339900760     0.395404380 
C6 C     0.718872100     0.241252670     0.457817740 
C7 C     0.803717760     0.288057230     0.483868090 
C8 C     0.705353050     0.191271160     0.546178100 
C9 C     0.789980060     0.237068080     0.572352440 
C10 C     0.691387010     0.142751320     0.634523770 
C11 C     0.775827020     0.186399270     0.660860030 
C12 C     0.676985660     0.095052630     0.722866290 
C13 C     0.761557620     0.133869660     0.749351410 
C14 C     0.660675290     0.042613580     0.811244790 
C15 C     0.694148000    -0.197283660     0.890917900 
C16 C     0.769971050    -0.349254790     0.960511420 
C17 C     0.865492060    -0.205617940     0.971389470 
C18 C     0.858332500    -0.401451680     1.021546240 
C19 C     0.754736700    -0.744942550     1.061465640 
C20 C     0.659226200    -0.892220650     1.051615900 
C21 C     0.666052120    -0.696639840     1.001374680 
N1 N     0.738666750     0.071880070     0.837768250 
N2 N     0.784656920    -0.133751280     0.908869690 
N3 N     0.746643800    -0.954403350     1.114742720 
O1 O     0.585632770    -0.463035720     0.919619880 
O2 O     0.665747280    -1.269294130     1.146210320 
O3 O     0.821408020    -0.802132340     1.124713700 
H1 H     0.780514330     0.410853700     0.201002250 
H2 H     0.916050380     0.727487170     0.191929980 
H3 H     0.913209660     0.279984240     0.214038600 
H4 H     0.671767130     0.065700010     0.306364550 
H5 H     0.674336580     0.509767310     0.284405650 
H6 H     0.903429270     0.672612040     0.281541900 
H7 H     0.900718840     0.228176630     0.303566610 
H8 H     0.658644660     0.012797590     0.394818040 
H9 H     0.661365780     0.457242060     0.372774220 
H10 H     0.890653870     0.619680460     0.369951200 
H11 H     0.887437470     0.174785390     0.392202970 
H12 H     0.645167810    -0.038410160     0.483266250 
H13 H     0.648567050     0.406611350     0.460981390 
H14 H     0.877809020     0.567408450     0.458308530 
H15 H     0.873595070     0.121634780     0.480924500 
H16 H     0.631038900    -0.087798030     0.571719080 
H17 H     0.635700310     0.358281560     0.549067240 
H18 H     0.864844880     0.515678720     0.546662840 
H19 H     0.859013570     0.068553400     0.569766170 
H20 H     0.616129050    -0.135329460     0.660172670 
H21 H     0.622783370     0.312374350     0.637045350 
H22 H     0.851834700     0.463793460     0.635048240 
H23 H     0.843501920     0.014657730     0.658783430 
H24 H     0.600368590    -0.181425000     0.748575850 
H25 H     0.610015780     0.268747530     0.724886120 
H26 H     0.838987410     0.409079110     0.723931560 
H27 H     0.825797450    -0.045273040     0.748679990 
H28 H     0.584848570    -0.233101720     0.837030000 
H29 H     0.595976940     0.220066150     0.813714980 
H30 H     0.829023500     0.287685460     0.815284120 
H31 H     0.871778190     0.095452300     0.881628560 
H32 H     0.945954810     0.062419940     0.940023790 
H33 H     0.931077240    -0.294283460     1.030396600 
H34 H     0.580133870    -1.159793640     1.083576660 
H35 H     0.592884790    -0.806573870     0.993049020 

#END
data_-159.371_gel25_19_375_final 
loop_
_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 4.4663
_cell_length_b 52.8423
_cell_length_c 9.1191
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.474006700     0.318015300     0.253923220 
C2 C     0.571501130     0.340888800     0.162854960 
C3 C     0.700228930     0.362394120     0.255980550 
C4 C     0.798754580     0.385359610     0.165916900 
C5 C     0.927547770     0.406853050     0.259013110 
C6 C     1.027002310     0.429766420     0.168725940 
C7 C     1.155722910     0.451283240     0.261653800 
C8 C     1.256643000     0.474116230     0.171074380 
C9 C     1.384778540     0.495679920     0.263828590 
C10 C     1.487637550     0.518408040     0.172888900 
C11 C     1.614208030     0.540046340     0.265552910 
C12 C     1.719405170     0.562651790     0.174208200 
C13 C     1.841790910     0.584401390     0.267221360 
C14 C     1.946680800     0.606748020     0.173681330 
C15 C     2.247663930     0.645407030     0.198621020 
C16 C     2.511733610     0.685591610     0.267860680 
C17 C     2.522523320     0.704628320     0.375624840 
C18 C     2.702776870     0.725662720     0.357932830 
C19 C     2.874799230     0.727804970     0.231330240 
C20 C     2.867678150     0.709221420     0.123415910 
C21 C     2.687243040     0.688098360     0.140775490 
N1 N     2.059856370     0.627914530     0.260058020 
N2 N     2.323970940     0.665028320     0.294418980 
N3 N     3.066275030     0.750086010     0.211753180 
O1 O     2.340151410     0.643767670     0.073372400 
O2 O     3.247965110     0.749757030     0.111068210 
O3 O     3.033364600     0.767774450     0.297349160 
H1 H     0.383441420     0.302949620     0.184770070 
H2 H     0.662650280     0.310158670     0.315508270 
H3 H     0.300897530     0.323269910     0.333210370 
H4 H     0.380286750     0.348028900     0.099810480 
H5 H     0.739194420     0.334983550     0.081975340 
H6 H     0.891530780     0.355262470     0.319208970 
H7 H     0.532472750     0.368329510     0.336919080 
H8 H     0.607413180     0.392478710     0.102707840 
H9 H     0.966420020     0.379402860     0.085005570 
H10 H     1.118496740     0.399723770     0.322469530 
H11 H     0.759700580     0.412860000     0.339696560 
H12 H     0.836149450     0.436883400     0.105162580 
H13 H     1.194966820     0.423747510     0.088119850 
H14 H     1.345933470     0.444148530     0.325622340 
H15 H     0.987417490     0.457378150     0.341881890 
H16 H     1.066641490     0.481218240     0.106854690 
H17 H     1.425348040     0.468012700     0.091053890 
H18 H     1.573881000     0.488557580     0.328627020 
H19 H     1.215565000     0.501885240     0.343297870 
H20 H     1.298910120     0.525468460     0.107644910 
H21 H     1.657723980     0.512206630     0.093824270 
H22 H     1.801775610     0.532978810     0.331593820 
H23 H     1.443462380     0.546395030     0.343784010 
H24 H     1.532387470     0.569602790     0.107466490 
H25 H     1.891868190     0.556334280     0.096643910 
H26 H     2.028513810     0.577684910     0.334925230 
H27 H     1.668268530     0.591169090     0.342312700 
H28 H     1.760651070     0.613812080     0.107764780 
H29 H     2.124226280     0.600868210     0.098468210 
H30 H     1.987970550     0.629900810     0.364004170 
H31 H     2.234340940     0.664515290     0.395843180 
H32 H     2.387618130     0.702806920     0.473998800 
H33 H     2.712961560     0.740413220     0.439822520 
H34 H     3.004297100     0.711509440     0.026504370 
H35 H     2.679032020     0.673517140     0.058278760 

#END
data_-159.261_gel25_19_4052_final 
loop_
_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 76.7306
_cell_length_b 6.9628
_cell_length_c 4.0705
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.267885030     0.650699240     0.176838020 
C2 C     0.269970150     0.865872150     0.111836140 
C3 C     0.288873950     0.924993500     0.046981800 
C4 C     0.291101350     1.139955960    -0.018690470 
C5 C     0.309998240     1.199035210    -0.083650840 
C6 C     0.312193820     1.413930440    -0.150495310 
C7 C     0.331083970     1.473280110    -0.215352700 
C8 C     0.333235680     1.688031000    -0.284029750 
C9 C     0.352122600     1.747761810    -0.348176610 
C10 C     0.354219300     1.962308860    -0.419269210 
C11 C     0.373111230     2.022455160    -0.481568370 
C12 C     0.375145910     2.236754890    -0.555558290 
C13 C     0.394069510     2.297011110    -0.613021120 
C14 C     0.395791090     2.511552020    -0.687777830 
C15 C     0.419550960     2.743675360    -0.611647230 
C16 C     0.447178970     2.935634200    -0.578472760 
C17 C     0.465040770     2.931733030    -0.656477440 
C18 C     0.475811710     3.083445380    -0.574737200 
C19 C     0.468727580     3.241305040    -0.413197470 
C20 C     0.451112810     3.248252130    -0.333745670 
C21 C     0.440269610     3.096410050    -0.415364340 
N1 N     0.413758320     2.573193280    -0.738180010 
N2 N     0.437256760     2.776667120    -0.669692130 
N3 N     0.480083140     3.402674700    -0.325372250 
O1 O     0.410097520     2.855403540    -0.466039930 
O2 O     0.473535110     3.538396450    -0.178725440 
O3 O     0.495489630     3.392391530    -0.403803190 
H1 H     0.254275660     0.612443020     0.221896150 
H2 H     0.272439240     0.566051380    -0.032789130 
H3 H     0.275460040     0.606297990     0.391597910 
H4 H     0.264957180     0.947320140     0.322113580 
H5 H     0.261919610     0.907392040    -0.099084710 
H6 H     0.293908390     0.843451150    -0.163330960 
H7 H     0.296941650     0.883599470     0.258058090 
H8 H     0.286063090     1.221406100     0.191636890 
H9 H     0.283026340     1.181196180    -0.229718020 
H10 H     0.315050820     1.117299050    -0.293533580 
H11 H     0.318070840     1.158265300     0.127652530 
H12 H     0.307127340     1.495687090     0.059231790 
H13 H     0.304124760     1.454574220    -0.361939050 
H14 H     0.336173480     1.391048750    -0.424354700 
H15 H     0.339145610     1.433370990    -0.003427600 
H16 H     0.328111800     1.770286990    -0.075384980 
H17 H     0.325194140     1.727745390    -0.496363100 
H18 H     0.357281640     1.664858380    -0.555792780 
H19 H     0.360149450     1.709064730    -0.135151980 
H20 H     0.348997700     2.045233310    -0.212301130 
H21 H     0.346241180     2.000754450    -0.633137940 
H22 H     0.378390720     1.938767370    -0.687150990 
H23 H     0.381065630     1.985515560    -0.266788690 
H24 H     0.369759700     2.320360250    -0.351000560 
H25 H     0.367285110     2.273443320    -0.771965400 
H26 H     0.399638050     2.213987410    -0.816476490 
H27 H     0.401875310     2.264924990    -0.394838650 
H28 H     0.390538750     2.595214480    -0.483827050 
H29 H     0.388384550     2.549227030    -0.908052160 
H30 H     0.421960610     2.484424020    -0.857137380 
H31 H     0.443862310     2.674322150    -0.792945950 
H32 H     0.470456530     2.808057140    -0.782421090 
H33 H     0.489546600     3.082167090    -0.633131970 
H34 H     0.446057560     3.373176300    -0.208265570 
H35 H     0.426591050     3.099410610    -0.355719990 

#END
data_-159.207_gel25_2_3671_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.4518
_cell_length_b 9.8976
_cell_length_c 29.7001
_cell_angle_alpha 80.8681
_cell_angle_beta 100.7029
_cell_angle_gamma 63.4504
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.785597740     0.634386320     0.703847150 
C2 C     0.898241460     0.571867960     0.662437560 
C3 C     0.836012210     0.700709640     0.619879360 
C4 C     0.948166590     0.639386390     0.578274610 
C5 C     0.886080080     0.768182850     0.535739210 
C6 C     0.999596740     0.706576200     0.494234730 
C7 C     0.937542910     0.835226400     0.451658870 
C8 C     1.053132770     0.773238240     0.410307960 
C9 C     0.990527130     0.901757070     0.367648770 
C10 C     1.108824170     0.839293670     0.326497740 
C11 C     1.044507150     0.967784460     0.283703620 
C12 C     1.166020650     0.904783830     0.242785900 
C13 C     1.096787690     1.033698700     0.199785130 
C14 C     1.221493880     0.968050950     0.159398050 
C15 C     0.951608720     1.105972670     0.074088880 
C16 C     0.711836420     1.280338670    -0.009571780 
C17 C     0.694960260     1.412391650    -0.038396020 
C18 C     0.514614170     1.468356110    -0.086383950 
C19 C     0.348710920     1.391963730    -0.106004860 
C20 C     0.361996060     1.261251130    -0.078194930 
C21 C     0.542644780     1.204764000    -0.030061320 
N1 N     1.153053940     1.089052540     0.117645650 
N2 N     0.899050010     1.231755400     0.038450570 
N3 N     0.156537390     1.450816130    -0.156881190 
O1 O     0.833729250     1.018740290     0.067288030 
O2 O    -0.000348910     1.385646940    -0.172707160 
O3 O     0.163941200     1.561971290    -0.180655980 
H1 H     0.833291940     0.540026920     0.733739950 
H2 H     0.929565790     0.692293280     0.716967120 
H3 H     0.505622580     0.720573720     0.692791630 
H4 H     0.756148560     0.511422660     0.650699110 
H5 H     1.177210340     0.483030300     0.674759860 
H6 H     0.977948220     0.761360390     0.631598070 
H7 H     0.556799980     0.789647820     0.607499400 
H8 H     0.806217380     0.578738270     0.566579180 
H9 H     1.227340080     0.550446130     0.590694390 
H10 H     1.027401180     0.829067490     0.547449760 
H11 H     0.606798670     0.856948150     0.523229970 
H12 H     0.858538670     0.645565390     0.482549210 
H13 H     1.278949860     0.617878290     0.506764640 
H14 H     1.077576620     0.896623260     0.463371160 
H15 H     0.657999860     0.923623530     0.438994380 
H16 H     0.913714960     0.711539660     0.398661650 
H17 H     1.332862110     0.685055140     0.422983630 
H18 H     1.128480820     0.964014120     0.379323860 
H19 H     0.710544030     0.989489250     0.354793840 
H20 H     0.971981980     0.776496210     0.314946990 
H21 H     1.389183620     0.752008400     0.339335310 
H22 H     1.179330340     1.031380540     0.295254550 
H23 H     0.763896560     1.054381320     0.270607230 
H24 H     1.032979350     0.840311270     0.231466640 
H25 H     1.447430440     0.818962410     0.255806580 
H26 H     1.227549690     1.099484100     0.210645210 
H27 H     0.815459520     1.117514530     0.185969640 
H28 H     1.088046170     0.904613150     0.147847700 
H29 H     1.503525000     0.885380960     0.171537960 
H30 H     1.245972340     1.163490420     0.121914280 
H31 H     1.008808370     1.296476290     0.048050240 
H32 H     0.825043040     1.471261000    -0.022801450 
H33 H     0.499584900     1.569656440    -0.108890780 
H34 H     0.230105160     1.204843610    -0.094634930 
H35 H     0.555658420     1.103620510    -0.007990090 

#END
data_-159.183_gel25_14_9029_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 26.0114
_cell_length_b 4.15
_cell_length_c 20.3875
_cell_angle_alpha 90.0
_cell_angle_beta 93.1423
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.191774780     0.419786860     0.841877620 
C2 C     0.217952770     0.344247230     0.778274370 
C3 C     0.274841580     0.255037670     0.789679900 
C4 C     0.301381150     0.178676890     0.726365930 
C5 C     0.358245740     0.089373870     0.737773570 
C6 C     0.384678400     0.011908220     0.674429300 
C7 C     0.441552310    -0.077297570     0.685742390 
C8 C     0.467830110    -0.156496070     0.622372220 
C9 C     0.524740590    -0.245019360     0.633562390 
C10 C     0.550820680    -0.326504810     0.570166770 
C11 C     0.607806460    -0.413244650     0.581237320 
C12 C     0.633659900    -0.497477900     0.517818250 
C13 C     0.690797250    -0.579529660     0.528908650 
C14 C     0.715808120    -0.664139730     0.464920070 
C15 C     0.805277210    -0.603078800     0.434209790 
C16 C     0.900644560    -0.596305000     0.421089990 
C17 C     0.947870320    -0.713509340     0.448368170 
C18 C     0.993726430    -0.634253410     0.421221880 
C19 C     0.992627360    -0.435702760     0.366170140 
C20 C     0.946403600    -0.317165760     0.338390230 
C21 C     0.900339160    -0.396159260     0.365465290 
N1 N     0.770540580    -0.738171370     0.474077250 
N2 N     0.856236750    -0.687877650     0.451536700 
N3 N     1.041138520    -0.350315780     0.337160820 
O1 O     0.792669510    -0.429075960     0.388000830 
O2 O     1.038957140    -0.176111110     0.288552510 
O3 O     1.081114000    -0.458260050     0.363268370 
H1 H     0.151224860     0.482226390     0.832327250 
H2 H     0.193575200     0.212803790     0.875182760 
H3 H     0.210552550     0.622549260     0.867799190 
H4 H     0.214587600     0.552568590     0.745239950 
H5 H     0.197631280     0.145949570     0.752500780 
H6 H     0.278255870     0.046659510     0.822777470 
H7 H     0.295224230     0.453460840     0.815441610 
H8 H     0.297947470     0.387078020     0.693290990 
H9 H     0.280963900    -0.019682960     0.700640530 
H10 H     0.361695440    -0.118597340     0.770960330 
H11 H     0.378705780     0.287985990     0.763349310 
H12 H     0.381190910     0.219743310     0.641214130 
H13 H     0.364214040    -0.186840080     0.648898200 
H14 H     0.445064240    -0.284430770     0.719141960 
H15 H     0.462074030     0.121898730     0.711033960 
H16 H     0.464222420     0.050328700     0.588910470 
H17 H     0.447339700    -0.356107930     0.597172500 
H18 H     0.528392330    -0.450852650     0.667281590 
H19 H     0.545298680    -0.044757550     0.658423510 
H20 H     0.546992410    -0.121229790     0.536341820 
H21 H     0.530361930    -0.527641230     0.545459960 
H22 H     0.611733630    -0.617201860     0.615391870 
H23 H     0.628358700    -0.211253600     0.605439660 
H24 H     0.629420790    -0.294388950     0.483520100 
H25 H     0.613321190    -0.701164980     0.493840270 
H26 H     0.695605500    -0.781789050     0.563314720 
H27 H     0.711458390    -0.374238970     0.551371750 
H28 H     0.711934630    -0.461811240     0.430814880 
H29 H     0.696767910    -0.872210410     0.441349070 
H30 H     0.782403420    -0.880878360     0.511838700 
H31 H     0.862306060    -0.833621130     0.490761340 
H32 H     0.948373570    -0.868160270     0.491303370 
H33 H     1.030236830    -0.722559170     0.441714570 
H34 H     0.947003280    -0.163587420     0.295630150 
H35 H     0.864173910    -0.306490800     0.344569090 

#END
data_-159.048_gel25_4_2360_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 4.3425
_cell_length_b 9.0698
_cell_length_c 28.1675
_cell_angle_alpha 90.0
_cell_angle_beta 97.2594
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.018390460     0.211377760     0.648174980 
C2 C    -0.103530340     0.121129830     0.690511450 
C3 C    -0.093851700     0.211252240     0.736623000 
C4 C    -0.178980710     0.122036270     0.779187480 
C5 C    -0.169420860     0.212150180     0.825277790 
C6 C    -0.255742790     0.122903080     0.867763300 
C7 C    -0.246159930     0.212827680     0.913890110 
C8 C    -0.334316130     0.123587250     0.956256270 
C9 C    -0.324158040     0.213222070     1.002449520 
C10 C    -0.414718130     0.124014280     1.044661260 
C11 C    -0.402916380     0.213269690     1.090949150 
C12 C    -0.496343030     0.124126110     1.132982650 
C13 C    -0.480006090     0.212997870     1.179377300 
C14 C    -0.575470900     0.121936450     1.220856580 
C15 C    -0.341058200     0.167041280     1.303566880 
C16 C    -0.160693280     0.253376730     1.387112300 
C17 C    -0.204602540     0.363629080     1.420755190 
C18 C    -0.030900480     0.364844590     1.465382060 
C19 C     0.189566520     0.254892890     1.476735330 
C20 C     0.236838750     0.144847250     1.444049330 
C21 C     0.063061400     0.143241970     1.399265430 
N1 N    -0.556867100     0.203613410     1.265727520 
N2 N    -0.345546700     0.260405210     1.342963310 
N3 N     0.374950380     0.255606000     1.523996100 
O1 O    -0.165546600     0.062596720     1.302834860 
O2 O     0.566887870     0.157233620     1.533016170 
O3 O     0.327126150     0.354731170     1.551770860 
H1 H    -0.027538540     0.144474920     0.615744440 
H2 H    -0.177625130     0.304263100     0.640393880 
H3 H     0.216456560     0.256449960     0.655733840 
H4 H     0.054906900     0.027056050     0.696850500 
H5 H    -0.336380010     0.074265130     0.681553900 
H6 H    -0.252217130     0.305506620     0.730307450 
H7 H     0.139191160     0.258139060     0.745636620 
H8 H    -0.020603040     0.027804450     0.785479270 
H9 H    -0.411984710     0.075178930     0.770132610 
H10 H    -0.327286960     0.306566110     0.818964120 
H11 H     0.063750200     0.258723800     0.834414330 
H12 H    -0.098079860     0.028410070     0.874053460 
H13 H    -0.489007390     0.076429960     0.858609970 
H14 H    -0.402988610     0.307623230     0.907562170 
H15 H    -0.012603410     0.258830210     0.923164350 
H16 H    -0.177960570     0.028611280     0.962521490 
H17 H    -0.568131440     0.077848140     0.946982760 
H18 H    -0.479324000     0.308628870     0.996140080 
H19 H    -0.089934130     0.258280540     1.011882240 
H20 H    -0.260407460     0.028291130     1.050852330 
H21 H    -0.649471390     0.079466530     1.035270920 
H22 H    -0.555598400     0.309580860     1.084738090 
H23 H    -0.167669250     0.256809950     1.100570810 
H24 H    -0.345027490     0.027326830     1.138970890 
H25 H    -0.732649640     0.081449120     1.123484070 
H26 H    -0.629650410     0.310475750     1.173845530 
H27 H    -0.243039470     0.252808880     1.189610330 
H28 H    -0.424164050     0.025975540     1.227105440 
H29 H    -0.813586340     0.081893390     1.212375010 
H30 H    -0.698091100     0.290795320     1.267641400 
H31 H    -0.500675260     0.343632040     1.339664370 
H32 H    -0.376989310     0.448958510     1.411601250 
H33 H    -0.062297060     0.448905250     1.491519610 
H34 H     0.410064990     0.061181130     1.454091920 
H35 H     0.096613620     0.058797580     1.373506720 

#END
data_-159.003_gel25_5_7763_final 
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 56.9653
_cell_length_b 4.3013
_cell_length_c 9.1479
_cell_angle_alpha 90.0
_cell_angle_beta 77.7143
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.106277200     0.166103380     0.946803490 
C2 C     0.086816640     0.100771310     1.086609140 
C3 C     0.063584230    -0.026425540     1.050758350 
C4 C     0.044005760    -0.092891200     1.189860140 
C5 C     0.020784900    -0.220162120     1.154014780 
C6 C     0.001256370    -0.287601150     1.293260510 
C7 C    -0.021981510    -0.414749440     1.257621030 
C8 C    -0.041434590    -0.483731770     1.397040680 
C9 C    -0.064708690    -0.610205490     1.361638040 
C10 C    -0.084064000    -0.681232340     1.501265960 
C11 C    -0.107397530    -0.806006520     1.466034050 
C12 C    -0.126639270    -0.879499800     1.605893460 
C13 C    -0.150064860    -0.999902750     1.570370570 
C14 C    -0.169004790    -1.072982360     1.711736970 
C15 C    -0.212693310    -1.030725000     1.737651750 
C16 C    -0.256405540    -1.062868640     1.730001150 
C17 C    -0.272317270    -1.190333880     1.647669950 
C18 C    -0.296311080    -1.107847550     1.678297660 
C19 C    -0.304609220    -0.895669350     1.792402590 
C20 C    -0.289207310    -0.766820660     1.875217250 
C21 C    -0.265135600    -0.849008380     1.844854490 
N1 N    -0.191662160    -1.183397700     1.680802300 
N2 N    -0.232507010    -1.158598150     1.691763270 
N3 N    -0.330037950    -0.806812310     1.825385020 
O1 O    -0.213895810    -0.807740360     1.820919510 
O2 O    -0.336814560    -0.618856440     1.926208860 
O3 O    -0.343056400    -0.925835780     1.750048560 
H1 H     0.122658700     0.256210720     0.975602040 
H2 H     0.111027780    -0.045490020     0.880700480 
H3 H     0.100138660     0.337556960     0.874831390 
H4 H     0.082787760     0.314575650     1.152434150 
H5 H     0.093633280    -0.065451610     1.158434770 
H6 H     0.067599880    -0.240340620     0.984781640 
H7 H     0.056738190     0.139881370     0.978938590 
H8 H     0.040001520     0.121050050     1.255789770 
H9 H     0.050871510    -0.259128490     1.261604080 
H10 H     0.024794080    -0.433745690     1.087810680 
H11 H     0.013879180    -0.053655280     1.082585340 
H12 H    -0.002738960    -0.074111850     1.359543940 
H13 H     0.008170610    -0.454252210     1.364596730 
H14 H    -0.017977100    -0.627654360     1.190885760 
H15 H    -0.028955040    -0.247617340     1.186788990 
H16 H    -0.045402810    -0.271034560     1.463953320 
H17 H    -0.034460550    -0.651316500     1.467676940 
H18 H    -0.060732260    -0.822082360     1.294091590 
H19 H    -0.071760670    -0.441915980     1.291717090 
H20 H    -0.087972620    -0.469731910     1.569118970 
H21 H    -0.077030880    -0.850481790     1.570854180 
H22 H    -0.103497540    -1.016438520     1.397356840 
H23 H    -0.114542860    -0.635810790     1.397518480 
H24 H    -0.130414510    -0.669636440     1.675009910 
H25 H    -0.119549540    -1.051542380     1.673926990 
H26 H    -0.146532930    -1.209391020     1.500832770 
H27 H    -0.157504410    -0.825966010     1.505590530 
H28 H    -0.172912650    -0.864160710     1.780362340 
H29 H    -0.162412500    -1.250226640     1.778726990 
H30 H    -0.191363270    -1.366976110     1.612244110 
H31 H    -0.229455610    -1.343444100     1.622550760 
H32 H    -0.265693600    -1.355588620     1.558872140 
H33 H    -0.308707230    -1.203945530     1.615870030 
H34 H    -0.296276170    -0.602764580     1.963044530 
H35 H    -0.252951700    -0.751476270     1.907921400 

#END
data_-158.573_gel25_2_7447_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.5286
_cell_length_b 15.7671
_cell_length_c 29.7853
_cell_angle_alpha 74.1218
_cell_angle_beta 106.9376
_cell_angle_gamma 172.7224
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.367021950     0.199309140     0.296218350 
C2 C     0.058116460    -0.211625290     0.338000400 
C3 C     0.291594300     0.108560820     0.380459660 
C4 C    -0.014877730    -0.298944710     0.422436330 
C5 C     0.218408470     0.021026290     0.464873330 
C6 C    -0.089819440    -0.388425280     0.506754840 
C7 C     0.143081520    -0.069022960     0.549232240 
C8 C    -0.167721860    -0.481289310     0.590968060 
C9 C     0.065343700    -0.161929490     0.633526420 
C10 C    -0.248780020    -0.577806610     0.675072660 
C11 C    -0.014258130    -0.257139530     0.717759050 
C12 C    -0.332281960    -0.677238760     0.759084250 
C13 C    -0.092288720    -0.350856410     0.801958050 
C14 C    -0.417684790    -0.780448370     0.842762290 
C15 C    -0.064657470    -0.378948970     0.927771730 
C16 C     0.341084080     0.114731900     1.011191420 
C17 C     0.561288470     0.438063420     1.040174020 
C18 C     0.740151490     0.621325740     1.088006700 
C19 C     0.699494250     0.481129100     1.107310250 
C20 C     0.483178040     0.161940650     1.079338940 
C21 C     0.303286970    -0.022721930     1.031360000 
N1 N    -0.191378240    -0.474374340     0.884381530 
N2 N     0.170747210    -0.052434170     0.963343700 
N3 N     0.889085860     0.674886130     1.158021780 
O1 O    -0.154128820    -0.566919740     0.934483030 
O2 O     0.865752820     0.566135720     1.173718590 
O3 O     1.060267150     0.934908390     1.181797840 
H1 H     0.191575210    -0.040874050     0.266406370 
H2 H     0.353761050     0.255150480     0.283746420 
H3 H     0.798377660     0.706514050     0.306253810 
H4 H     0.067086410    -0.272947700     0.349095400 
H5 H    -0.375000270    -0.721988320     0.326691060 
H6 H     0.283141920     0.170585510     0.369384020 
H7 H     0.725048730     0.619306640     0.391825800 
H8 H    -0.006365110    -0.360884180     0.433488650 
H9 H    -0.448225120    -0.809547150     0.411030220 
H10 H     0.211017560     0.084338570     0.453803640 
H11 H     0.651371890     0.530986610     0.476368240 
H12 H    -0.082893830    -0.452304710     0.517800400 
H13 H    -0.522690500    -0.898207190     0.495239620 
H14 H     0.137989620    -0.002897960     0.538156290 
H15 H     0.575331380     0.439712380     0.560880900 
H16 H    -0.163718350    -0.548740320     0.601980160 
H17 H    -0.599733630    -0.989565320     0.579309230 
H18 H     0.063956940    -0.091275520     0.622480350 
H19 H     0.496432770     0.344807590     0.645362940 
H20 H    -0.249340160    -0.650827200     0.685998210 
H21 H    -0.679431990    -1.083683670     0.663255560 
H22 H    -0.010105930    -0.179728310     0.706826160 
H23 H     0.414872350     0.246288850     0.729833120 
H24 H    -0.339516710    -0.758384370     0.769791570 
H25 H    -0.760885270    -1.179450540     0.747090010 
H26 H    -0.081036730    -0.264826740     0.791702330 
H27 H     0.330976480     0.143273110     0.814744940 
H28 H    -0.422941550    -0.858813800     0.853700280 
H29 H    -0.842484160    -1.276591790     0.831655010 
H30 H    -0.111289310    -0.311956740     0.880183020 
H31 H     0.226467910     0.081469250     0.953830050 
H32 H     0.591545750     0.545547810     1.024827080 
H33 H     0.910185180     0.870033310     1.110632890 
H34 H     0.457764530     0.060884050     1.095532360 
H35 H     0.134525690    -0.270476410     1.009167190 

#END
data_-158.502_gel25_15_14933_final 
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 46.7842
_cell_length_b 4.474
_cell_length_c 22.1773
_cell_angle_alpha 90.0
_cell_angle_beta 72.1501
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.121159690     0.736473460     0.550976250 
C2 C     0.099823380     0.921289990     0.603919190 
C3 C     0.080979680     0.730337220     0.659096220 
C4 C     0.059580330     0.913095990     0.712350970 
C5 C     0.040752210     0.722202260     0.767519530 
C6 C     0.019445560     0.905405700     0.820841480 
C7 C     0.000589170     0.714856170     0.876036520 
C8 C    -0.020573320     0.898638070     0.929467270 
C9 C    -0.039503180     0.708449480     0.984643670 
C10 C    -0.060476570     0.892942980     1.038220620 
C11 C    -0.079547660     0.702956440     1.093264120 
C12 C    -0.100297210     0.888248060     1.147023390 
C13 C    -0.119649570     0.697597460     1.201567430 
C14 C    -0.140124140     0.887363590     1.254867390 
C15 C    -0.187244660     0.623477920     1.307189190 
C16 C    -0.230635700     0.321326360     1.373969840 
C17 C    -0.239249600     0.122910990     1.425629810 
C18 C    -0.267314970    -0.008856370     1.443584340 
C19 C    -0.287103370     0.057569270     1.409713970 
C20 C    -0.279068840     0.253031190     1.358512690 
C21 C    -0.250947110     0.385650990     1.340372490 
N1 N    -0.159178030     0.710333200     1.307002970 
N2 N    -0.201930050     0.444149280     1.359055160 
N3 N    -0.316902780    -0.081705470     1.428452370 
O1 O    -0.198254850     0.698274460     1.266370750 
O2 O    -0.333446500    -0.027383700     1.396373940 
O3 O    -0.323539650    -0.244672490     1.475177020 
H1 H     0.134350320     0.878226870     0.512272590 
H2 H     0.136876640     0.608777260     0.568657640 
H3 H     0.108741450     0.576852570     0.531144740 
H4 H     0.084797680     1.051980100     0.584672070 
H5 H     0.112752780     1.084208140     0.621830870 
H6 H     0.095999210     0.599271340     0.678370510 
H7 H     0.068014730     0.567300050     0.641222710 
H8 H     0.044573050     1.044122690     0.693050010 
H9 H     0.072565280     1.076078480     0.730175290 
H10 H     0.055755530     0.590675620     0.786739710 
H11 H     0.027705450     0.559686870     0.749747440 
H12 H     0.004459510     1.037149080     0.801617390 
H13 H     0.032509820     1.067761980     0.838613050 
H14 H     0.015569930     0.582293830     0.895126680 
H15 H    -0.012571110     0.553274990     0.858333470 
H16 H    -0.035509960     1.031709540     0.910359120 
H17 H    -0.007388640     1.059791620     0.947220460 
H18 H    -0.024578910     0.574208130     1.003571540 
H19 H    -0.052818380     0.548426250     0.966974000 
H20 H    -0.075318150     1.028087510     1.019255230 
H21 H    -0.047133030     1.052131910     1.056036590 
H22 H    -0.064743080     0.566200390     1.112027580 
H23 H    -0.093077110     0.545475410     1.075581480 
H24 H    -0.114952190     1.026424920     1.128163590 
H25 H    -0.086737620     1.044351490     1.165032100 
H26 H    -0.105264410     0.557465820     1.220754070 
H27 H    -0.133741290     0.546551500     1.184120790 
H28 H    -0.154866740     1.023849160     1.236346920 
H29 H    -0.126855200     1.038624440     1.274396290 
H30 H    -0.150815630     0.644032850     1.341570060 
H31 H    -0.190698730     0.395817550     1.390040420 
H32 H    -0.223677100     0.072335770     1.451771730 
H33 H    -0.274194070    -0.161642470     1.483138760 
H34 H    -0.295012210     0.299496220     1.333299550 
H35 H    -0.244352630     0.537650690     1.300825540 

#END
data_-158.477_gel25_4_2749_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 4.1129
_cell_length_b 38.3477
_cell_length_c 6.8168
_cell_angle_alpha 90.0
_cell_angle_beta 91.0263
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.359562350     0.579175790     0.677667990 
C2 C     0.281496890     0.583515000     0.458772990 
C3 C     0.197636120     0.621107020     0.401804340 
C4 C     0.119476470     0.625740430     0.183078900 
C5 C     0.035772340     0.663323140     0.126126080 
C6 C    -0.041135270     0.667934750    -0.092779500 
C7 C    -0.125047250     0.705499090    -0.149978320 
C8 C    -0.200008350     0.710088170    -0.369123720 
C9 C    -0.284747000     0.747620070    -0.426557120 
C10 C    -0.357150570     0.752184940    -0.646003620 
C11 C    -0.443784710     0.789662790    -0.703482010 
C12 C    -0.513141310     0.794206110    -0.923284330 
C13 C    -0.604280490     0.831585650    -0.979923800 
C14 C    -0.671326340     0.835556490    -1.200313210 
C15 C    -0.672341050     0.884279090    -1.434164140 
C16 C    -0.744243600     0.938930870    -1.632789560 
C17 C    -0.879536500     0.972621800    -1.629109990 
C18 C    -0.842083850     0.995255330    -1.784820130 
C19 C    -0.667625440     0.984246970    -1.946487850 
C20 C    -0.531776310     0.951071680    -1.953264830 
C21 C    -0.568758250     0.928303050    -1.797387850 
N1 N    -0.764066770     0.870875500    -1.257575680 
N2 N    -0.793654690     0.917785500    -1.469719370 
N3 N    -0.627268170     1.008108900    -2.112314620 
O1 O    -0.499764830     0.868535190    -1.547291300 
O2 O    -0.456541920     0.998481300    -2.247499330 
O3 O    -0.766926380     1.036338600    -2.106082120 
H1 H     0.418901940     0.552130500     0.714208950 
H2 H     0.567127130     0.595358420     0.722403500 
H3 H     0.152866750     0.586944380     0.766617440 
H4 H     0.077794860     0.566464490     0.416948600 
H5 H     0.489156840     0.574740130     0.373025150 
H6 H     0.401301880     0.638200290     0.443727380 
H7 H    -0.010330310     0.629908470     0.487471680 
H8 H    -0.084127590     0.608640180     0.141245190 
H9 H     0.327529570     0.616924760     0.097564610 
H10 H     0.239067630     0.680438460     0.168330540 
H11 H    -0.172780260     0.672121420     0.211237160 
H12 H    -0.244226470     0.650797920    -0.135042680 
H13 H     0.167593450     0.659148800    -0.177793210 
H14 H     0.077546960     0.722659950    -0.107102730 
H15 H    -0.334579970     0.714249260    -0.065587240 
H16 H    -0.402107100     0.692873360    -0.412114150 
H17 H     0.009882200     0.701391100    -0.453391360 
H18 H    -0.083382250     0.764873500    -0.382721400 
H19 H    -0.495747750     0.756258430    -0.343149840 
H20 H    -0.557601890     0.734833500    -0.690024940 
H21 H    -0.145537530     0.743668850    -0.729296920 
H22 H    -0.244444130     0.807085390    -0.658420170 
H23 H    -0.656930930     0.798091840    -0.621485170 
H24 H    -0.710926740     0.776614590    -0.968533120 
H25 H    -0.298946660     0.786010200    -1.005287430 
H26 H    -0.408833430     0.849483360    -0.934905360 
H27 H    -0.822370950     0.839581780    -0.902063760 
H28 H    -0.869367940     0.818238920    -1.245644370 
H29 H    -0.456862710     0.828342670    -1.283707080 
H30 H    -0.907049230     0.884664160    -1.167830850 
H31 H    -0.934474550     0.928383750    -1.365877440 
H32 H    -1.015248320     0.980990040    -1.502472240 
H33 H    -0.944861050     1.021181030    -1.783822120 
H34 H    -0.397770820     0.943403340    -2.081189390 
H35 H    -0.465090160     0.902507550    -1.800172900 

#END
data_-158.465_gel25_1_954_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 4.109
_cell_length_b 6.7378
_cell_length_c 21.0855
_cell_angle_alpha 111.6243
_cell_angle_beta 95.2985
_cell_angle_gamma 92.2184
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.515499780     0.118975530     0.494099620 
C2 C     0.447733820    -0.091517660     0.504288670 
C3 C     0.395042570    -0.059107010     0.578272690 
C4 C     0.326711670    -0.268696300     0.589006230 
C5 C     0.273910750    -0.236281030     0.662960850 
C6 C     0.204390090    -0.446001660     0.673549290 
C7 C     0.151681630    -0.413891500     0.747483010 
C8 C     0.080305840    -0.623748040     0.757867190 
C9 C     0.028295870    -0.592017210     0.831805220 
C10 C    -0.045522940    -0.802024940     0.841931050 
C11 C    -0.095695360    -0.770627970     0.915924980 
C12 C    -0.172441640    -0.980794440     0.925756340 
C13 C    -0.217771370    -0.949184760     0.999955340 
C14 C    -0.295505710    -1.161191560     1.008548620 
C15 C    -0.224760840    -1.282489840     1.105094100 
C16 C    -0.187367160    -1.343361070     1.215931060 
C17 C    -0.284994400    -1.265750320     1.282426340 
C18 C    -0.214886410    -1.369725710     1.327031780 
C19 C    -0.045360640    -1.553485990     1.305230690 
C20 C     0.053446620    -1.633061410     1.239743390 
C21 C    -0.016460350    -1.529262400     1.194862090 
N1 N    -0.334490160    -1.135540100     1.079129020 
N2 N    -0.267896410    -1.228770280     1.174283420 
N3 N     0.030201070    -1.664466600     1.352315460 
O1 O    -0.104653830    -1.444402780     1.070807860 
O2 O     0.175791590    -1.827507510     1.331374800 
O3 O    -0.056724730    -1.587555160     1.409977410 
H1 H     0.551717800     0.091208460     0.440871140 
H2 H     0.311366430     0.220653150     0.507335350 
H3 H     0.735854550     0.209426730     0.526718150 
H4 H     0.652260910    -0.192219360     0.489217140 
H5 H     0.230934440    -0.181291420     0.469825320 
H6 H     0.190497150     0.041796990     0.593426560 
H7 H     0.612006340     0.030630190     0.612807770 
H8 H     0.531270860    -0.369525190     0.573836300 
H9 H     0.109794560    -0.358312030     0.554441110 
H10 H     0.069810780    -0.135074400     0.678190200 
H11 H     0.491091620    -0.147145950     0.697527740 
H12 H     0.408324750    -0.547304060     0.658263160 
H13 H    -0.012925720    -0.534995630     0.638992180 
H14 H    -0.051504170    -0.311966290     0.762864660 
H15 H     0.369457240    -0.325665000     0.782029320 
H16 H     0.283110910    -0.725882790     0.742345080 
H17 H    -0.137858880    -0.711689900     0.723390280 
H18 H    -0.173445690    -0.489012910     0.847472960 
H19 H     0.247118880    -0.505159280     0.866250330 
H20 H     0.155528260    -0.905386260     0.826007460 
H21 H    -0.265148540    -0.888411940     0.807659840 
H22 H    -0.295308960    -0.666153150     0.932087620 
H23 H     0.124791290    -0.685859420     0.950139450 
H24 H     0.026077140    -1.085755380     0.909156820 
H25 H    -0.394480740    -1.064894440     0.891879030 
H26 H    -0.415075520    -0.843863580     1.017296930 
H27 H     0.005905660    -0.869977500     1.033711530 
H28 H    -0.097499920    -1.265560500     0.992465470 
H29 H    -0.521104440    -1.244150640     0.976405110 
H30 H    -0.432431240    -1.003474880     1.109047000 
H31 H    -0.370040070    -1.090629240     1.197742430 
H32 H    -0.417047420    -1.122333890     1.299007490 
H33 H    -0.288368330    -1.311721570     1.378219260 
H34 H     0.184641750    -1.776209890     1.224543290 
H35 H     0.058211370    -1.588716290     1.143936710 

#END
data_-158.461_gel25_14_98_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 24.9904
_cell_length_b 4.8423
_cell_length_c 40.4049
_cell_angle_alpha 90.0
_cell_angle_beta 26.4112
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.732598410     0.211904260     0.042535470 
C2 C     0.688730960     0.349879960     0.034986260 
C3 C     0.596540510     0.175807100     0.067166600 
C4 C     0.551972200     0.312106300     0.059969110 
C5 C     0.459776710     0.138128780     0.092166590 
C6 C     0.414963860     0.275190660     0.085174230 
C7 C     0.322803980     0.101438580     0.117311770 
C8 C     0.277590730     0.239593580     0.110652320 
C9 C     0.185633980     0.065883490     0.142597790 
C10 C     0.139883880     0.205435260     0.136382450 
C11 C     0.048450690     0.031288780     0.167909880 
C12 C     0.002042780     0.172465000     0.162232830 
C13 C    -0.088012400    -0.003696150     0.192798580 
C14 C    -0.133556430     0.141808100     0.186831860 
C15 C    -0.177560060    -0.211555960     0.169316810 
C16 C    -0.260387250    -0.564719140     0.175859250 
C17 C    -0.366737580    -0.701831410     0.225458490 
C18 C    -0.365115290    -0.906042830     0.200673830 
C19 C    -0.256234300    -0.974932990     0.125514420 
C20 C    -0.150044860    -0.842122370     0.075505210 
C21 C    -0.151313530    -0.637197200     0.100145900 
N1 N    -0.218106270    -0.023997090     0.214512570 
N2 N    -0.270052810    -0.361530080     0.205500920 
N3 N    -0.253824840    -1.191632070     0.098847590 
O1 O    -0.071427960    -0.241609190     0.103995180 
O2 O    -0.155523410    -1.264213280     0.033771080 
O3 O    -0.350425460    -1.287768650     0.143273470 
H1 H     0.798137440     0.340621970     0.019228750 
H2 H     0.657705790     0.172948690     0.100970130 
H3 H     0.775447220     0.013224940     0.013538760 
H4 H     0.765707860     0.392224830    -0.023845620 
H5 H     0.648991050     0.551250780     0.062874050 
H6 H     0.519482990     0.133145130     0.126044950 
H7 H     0.636257700    -0.025749430     0.039256120 
H8 H     0.629054870     0.354750210     0.001092810 
H9 H     0.512307830     0.513635730     0.087876740 
H10 H     0.382802280     0.094963120     0.151002420 
H11 H     0.499499670    -0.063158500     0.064147400 
H12 H     0.491938180     0.318597350     0.026349430 
H13 H     0.375194260     0.476400260     0.113240850 
H14 H     0.246007970     0.057179600     0.176071000 
H15 H     0.362693920    -0.099364720     0.089055560 
H16 H     0.354397080     0.284422130     0.051917500 
H17 H     0.237517060     0.440161560     0.139040680 
H18 H     0.109069700     0.019831970     0.201240080 
H19 H     0.225897660    -0.134075740     0.113935920 
H20 H     0.216469340     0.252506780     0.077786800 
H21 H     0.099203130     0.404917430     0.165310590 
H22 H    -0.027854620    -0.017489920     0.226383090 
H23 H     0.089384970    -0.167228110     0.138597260 
H24 H     0.078418250     0.222878100     0.103835640 
H25 H    -0.039711920     0.370220140     0.192032630 
H26 H    -0.164742200    -0.056385420     0.251150440 
H27 H    -0.045858210    -0.198366900     0.162054170 
H28 H    -0.057852300     0.190802810     0.128732660 
H29 H    -0.178209510     0.335903320     0.217926350 
H30 H    -0.306581050    -0.004965730     0.268274360 
H31 H    -0.354862810    -0.319861610     0.259777910 
H32 H    -0.451242940    -0.646837420     0.283976170 
H33 H    -0.446129310    -1.012924500     0.238191880 
H34 H    -0.067119410    -0.900931730     0.017517430 
H35 H    -0.069885450    -0.532144210     0.062165320 

#END
data_-158.304_gel25_2_374_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 27.2467
_cell_length_b 30.0038
_cell_length_c 6.7357
_cell_angle_alpha 131.1827
_cell_angle_beta 100.5348
_cell_angle_gamma 33.5381
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.103121570     0.135316980     0.189098460 
C2 C     0.085808950     0.140443970     0.412298070 
C3 C     0.157265250    -0.003272920     0.095275980 
C4 C     0.140761530     0.000501780     0.314887080 
C5 C     0.212265660    -0.143240940    -0.002190480 
C6 C     0.196308830    -0.139936790     0.216625580 
C7 C     0.267667530    -0.283508550    -0.099805400 
C8 C     0.252592710    -0.280988230     0.117602120 
C9 C     0.323465800    -0.424041540    -0.197421220 
C10 C     0.309565080    -0.422576170     0.018058340 
C11 C     0.379366830    -0.564516050    -0.294429140 
C12 C     0.366886190    -0.564342270    -0.081336830 
C13 C     0.434196690    -0.703738480    -0.389019230 
C14 C     0.421177710    -0.701906940    -0.170782750 
C15 C     0.566101110    -0.938156160    -0.525513860 
C16 C     0.694495740    -1.170796610    -0.919367270 
C17 C     0.737495110    -1.280634270    -1.223247230 
C18 C     0.823739910    -1.408467970    -1.379102200 
C19 C     0.867902440    -1.427428290    -1.230872000 
C20 C     0.826736440    -1.320378210    -0.930739340 
C21 C     0.740288620    -1.192074310    -0.773787230 
N1 N     0.481711470    -0.830783840    -0.451641240 
N2 N     0.607473950    -1.045294660    -0.779008170 
N3 N     0.959208490    -1.562564510    -1.394259300 
O1 O     0.602548660    -0.940933700    -0.387609540 
O2 O     1.005364240    -1.585804100    -1.283705880 
O3 O     0.984055830    -1.644509010    -1.632173530 
H1 H     0.051389270     0.238969350     0.422189140 
H2 H     0.249057170    -0.033801000    -0.247821600 
H3 H     0.022960350     0.195685260     0.216480900 
H4 H    -0.060902400     0.312077450     0.853207830 
H5 H     0.163380540     0.084575170     0.393124430 
H6 H     0.304080660    -0.175089490    -0.346200630 
H7 H     0.079626230     0.052604450     0.114503080 
H8 H    -0.006047670     0.172327610     0.756306040 
H9 H     0.218395440    -0.055340400     0.295606640 
H10 H     0.358956910    -0.314982770    -0.443826470 
H11 H     0.134353980    -0.087107400     0.018151860 
H12 H     0.049655220     0.031812720     0.658374050 
H13 H     0.274338130    -0.196204520     0.195875370 
H14 H     0.414130070    -0.455121080    -0.541914690 
H15 H     0.189167380    -0.226733500    -0.077276410 
H16 H     0.106215550    -0.109347740     0.559979720 
H17 H     0.331416530    -0.338172980     0.093975660 
H18 H     0.469571950    -0.595497170    -0.640315270 
H19 H     0.243964590    -0.366111920    -0.171226420 
H20 H     0.163619640    -0.251074710     0.461406030 
H21 H     0.389715350    -0.481360690    -0.010302200 
H22 H     0.524947770    -0.735808840    -0.738493900 
H23 H     0.298267490    -0.504679200    -0.262351880 
H24 H     0.221568390    -0.392956120     0.363407260 
H25 H     0.449173500    -0.625765020    -0.117224180 
H26 H     0.579289360    -0.875535960    -0.834944930 
H27 H     0.349590070    -0.639780520    -0.343171730 
H28 H     0.276540360    -0.531714380     0.271002180 
H29 H     0.506515680    -0.768193240    -0.217438210 
H30 H     0.453737540    -0.832104120    -0.570930200 
H31 H     0.571019970    -1.032096520    -0.875848410 
H32 H     0.702540380    -1.264918160    -1.337020500 
H33 H     0.857421290    -1.493550160    -1.612247990 
H34 H     0.863077960    -1.338841150    -0.822861250 
H35 H     0.707404310    -1.108011630    -0.541224280 

#END
data_-158.294_gel25_5_4121_final 
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 60.8099
_cell_length_b 4.2697
_cell_length_c 9.1847
_cell_angle_alpha 90.0
_cell_angle_beta 113.3347
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.392783850     0.622940020     0.117224210 
C2 C     0.412530420     0.556853270     0.057715220 
C3 C     0.435635160     0.434483320     0.187665900 
C4 C     0.455498160     0.367299600     0.129337200 
C5 C     0.478591490     0.244852560     0.259236730 
C6 C     0.498406150     0.176674060     0.200573890 
C7 C     0.521516810     0.054347800     0.330337030 
C8 C     0.541258400    -0.015405550     0.271213070 
C9 C     0.564405010    -0.137052190     0.400881380 
C10 C     0.584051940    -0.208890740     0.341177250 
C11 C     0.607256410    -0.328818730     0.470899900 
C12 C     0.626793440    -0.403171330     0.410533060 
C13 C     0.650084520    -0.518669250     0.540873560 
C14 C     0.669325190    -0.592711090     0.477799880 
C15 C     0.712971250    -0.554840460     0.620379410 
C16 C     0.756594860    -0.586000570     0.799010480 
C17 C     0.772756350    -0.718145030     0.941614360 
C18 C     0.796801680    -0.641893610     1.001184930 
C19 C     0.804900140    -0.431323090     0.917813880 
C20 C     0.789249790    -0.297929070     0.776643650 
C21 C     0.765125490    -0.373860260     0.716513450 
N1 N     0.691855510    -0.698441300     0.600425060 
N2 N     0.732661500    -0.675559840     0.747443030 
N3 N     0.830383240    -0.349067420     0.980422890 
O1 O     0.714336380    -0.345025400     0.534555280 
O2 O     0.837320230    -0.181892880     0.898693290 
O3 O     0.843283480    -0.452409370     1.111087480 
H1 H     0.376500920     0.709541270     0.022109010 
H2 H     0.388095270     0.410844870     0.165448910 
H3 H     0.398537800     0.799027130     0.211512350 
H4 H     0.416499380     0.771038590     0.006846080 
H5 H     0.406097640     0.385902700    -0.039199810 
H6 H     0.431679080     0.220193670     0.238739260 
H7 H     0.442097100     0.605524210     0.284692540 
H8 H     0.459442760     0.581614730     0.078264320 
H9 H     0.449016380     0.196327130     0.032305750 
H10 H     0.474640940     0.030904930     0.310557970 
H11 H     0.485113500     0.416095130     0.356115200 
H12 H     0.502343230     0.390521580     0.149119360 
H13 H     0.491875580     0.005287340     0.103754680 
H14 H     0.517569010    -0.158899380     0.382196680 
H15 H     0.528107100     0.226215840     0.426891310 
H16 H     0.545170900     0.197619820     0.219034520 
H17 H     0.534667530    -0.187723720     0.174854510 
H18 H     0.560481980    -0.349233910     0.453646390 
H19 H     0.571074470     0.035970070     0.496839120 
H20 H     0.587908750     0.002888980     0.287840050 
H21 H     0.577401280    -0.382866110     0.245633100 
H22 H     0.603405080    -0.539495840     0.525077290 
H23 H     0.614020370    -0.153899880     0.565825230 
H24 H     0.630522490    -0.193105240     0.355425200 
H25 H     0.620085190    -0.579924760     0.316324660 
H26 H     0.646595710    -0.728295970     0.597372210 
H27 H     0.657146730    -0.340035260     0.633251990 
H28 H     0.673185710    -0.383652840     0.423720030 
H29 H     0.663113300    -0.774572490     0.386669430 
H30 H     0.691421820    -0.871179320     0.673774340 
H31 H     0.729478300    -0.849448770     0.810787230 
H32 H     0.766287380    -0.882103990     1.005870050 
H33 H     0.809389100    -0.741626710     1.110561230 
H34 H     0.796168140    -0.135292610     0.715038930 
H35 H     0.752750090    -0.272745880     0.607294260 

#END
data_-158.169_gel25_15_5516_final 
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 66.6189
_cell_length_b 5.1581
_cell_length_c 16.447
_cell_angle_alpha 90.0
_cell_angle_beta 50.581
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.111595850     1.173421960     0.703524910 
C2 C     0.097559980     0.916558060     0.724366760 
C3 C     0.069389980     0.952108460     0.769112860 
C4 C     0.055179860     0.696309130     0.790143500 
C5 C     0.027022500     0.731863980     0.834835280 
C6 C     0.012870110     0.475886850     0.855450440 
C7 C    -0.015293990     0.511074480     0.900191750 
C8 C    -0.029361910     0.254902780     0.920168060 
C9 C    -0.057549290     0.289644500     0.965149020 
C10 C    -0.071508920     0.033249870     0.984289170 
C11 C    -0.099743370     0.067621780     1.029844460 
C12 C    -0.113578300    -0.189013340     1.047992350 
C13 C    -0.141907170    -0.154293880     1.094955640 
C14 C    -0.155325290    -0.413134640     1.112050910 
C15 C    -0.201087590    -0.545533600     1.238099500 
C16 C    -0.249382440    -0.610032730     1.356117220 
C17 C    -0.272542980    -0.499715770     1.386185260 
C18 C    -0.296353130    -0.611171670     1.464354440 
C19 C    -0.297154650    -0.835503700     1.513328330 
C20 C    -0.274512020    -0.947880890     1.484866940 
C21 C    -0.250598360    -0.836708640     1.406500320 
N1 N    -0.182505330    -0.385378820     1.158428390 
N2 N    -0.226222100    -0.485157890     1.276657960 
N3 N    -0.322351380    -0.954617950     1.596415910 
O1 O    -0.196029610    -0.723827060     1.270958770 
O2 O    -0.322393730    -1.157298160     1.635401460 
O3 O    -0.341936980    -0.844327360     1.622100340 
H1 H     0.131654770     1.142418490     0.671521250 
H2 H     0.112077900     1.292089390     0.647149270 
H3 H     0.101781030     1.286297290     0.776002240 
H4 H     0.097867340     0.799147850     0.779141470 
H5 H     0.108139260     0.804641920     0.651147860 
H6 H     0.069059140     1.069760520     0.714374910 
H7 H     0.058779130     1.063980980     0.842440980 
H8 H     0.055520790     0.578748950     0.844860700 
H9 H     0.065808570     0.584585850     0.716784730 
H10 H     0.026673760     0.849889080     0.780235000 
H11 H     0.016368570     0.843009890     0.908332480 
H12 H     0.013237950     0.357744400     0.909972740 
H13 H     0.023527520     0.364908900     0.781906370 
H14 H    -0.015673680     0.629983380     0.845857980 
H15 H    -0.025986320     0.621131800     0.973955330 
H16 H    -0.028933770     0.135737340     0.974312450 
H17 H    -0.018682150     0.145180150     0.846321810 
H18 H    -0.057999010     0.409879970     0.911283020 
H19 H    -0.068271670     0.398067660     1.039293510 
H20 H    -0.070969770    -0.087422920     1.037807540 
H21 H    -0.060830570    -0.074624880     0.910016870 
H22 H    -0.100331800     0.189664420     0.976747160 
H23 H    -0.110481090     0.173554170     1.104522380 
H24 H    -0.112831520    -0.311651370     1.100500430 
H25 H    -0.102937820    -0.294178730     0.973102190 
H26 H    -0.142942590    -0.031221690     1.043346130 
H27 H    -0.152743230    -0.055021650     1.170863230 
H28 H    -0.154756740    -0.535084100     1.164781570 
H29 H    -0.145316070    -0.517051300     1.037548850 
H30 H    -0.187423410    -0.239895900     1.133331380 
H31 H    -0.228186990    -0.333163700     1.243666770 
H32 H    -0.271739350    -0.324753540     1.347592940 
H33 H    -0.314273570    -0.528320640     1.488185320 
H34 H    -0.275867930    -1.122149340     1.524583740 
H35 H    -0.232862120    -0.921212140     1.383452280 

#END
data_-158.168_gel25_1_1800_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 5.771
_cell_length_b 24.8228
_cell_length_c 13.0662
_cell_angle_alpha 81.2918
_cell_angle_beta 158.8405
_cell_angle_gamma 110.4636
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.394998240     0.475127860     0.996228700 
C2 C    -0.065006830     0.422489950     0.738070530 
C3 C     0.334370750     0.389416100     0.877543280 
C4 C    -0.121486970     0.336621410     0.621193030 
C5 C     0.277630330     0.303541470     0.760604280 
C6 C    -0.180522500     0.250579020     0.503623640 
C7 C     0.217943230     0.217469700     0.642647600 
C8 C    -0.243528750     0.164248930     0.384801640 
C9 C     0.154903760     0.131190460     0.523512910 
C10 C    -0.310825210     0.077630100     0.264577540 
C11 C     0.089145910     0.044804160     0.403350180 
C12 C    -0.381558080    -0.009165270     0.143159600 
C13 C     0.025062010    -0.041209790     0.283525100 
C14 C    -0.457028550    -0.095172880     0.019007590 
C15 C    -0.136287980    -0.176501390     0.190887790 
C16 C     0.290085970    -0.253018060     0.373817970 
C17 C     0.786120370    -0.263581770     0.525335090 
C18 C     0.875647780    -0.313053870     0.604751440 
C19 C     0.466388830    -0.352585520     0.532582070 
C20 C    -0.026859970    -0.343023810     0.382978260 
C21 C    -0.118037860    -0.293455690     0.303024980 
N1 N    -0.075124120    -0.125724610     0.147966010 
N2 N     0.233447550    -0.202093910     0.302027610 
N3 N     0.557836750    -0.405220700     0.615788060 
O1 O    -0.473854600    -0.196633970     0.139709470 
O2 O     0.166178520    -0.440983880     0.537461800 
O3 O     1.021302920    -0.410404630     0.759003590 
H1 H     0.096538440     0.497853070     0.890050320 
H2 H     0.461332720     0.452816500     1.098011430 
H3 H     0.988856130     0.515500620     1.202975120 
H4 H    -0.138484890     0.445778670     0.634824770 
H5 H    -0.663332790     0.383585430     0.530148830 
H6 H     0.408684720     0.366126630     0.981157390 
H7 H     0.933169500     0.428313390     1.085562080 
H8 H    -0.195712840     0.359932880     0.517650240 
H9 H    -0.720138650     0.297765500     0.413288660 
H10 H     0.353446000     0.280350820     0.864798060 
H11 H     0.875562420     0.342357260     0.967975510 
H12 H    -0.257011380     0.273747490     0.399192040 
H13 H    -0.778250410     0.211761050     0.296412160 
H14 H     0.297031690     0.194500010     0.748147080 
H15 H     0.814491710     0.256235710     0.848995530 
H16 H    -0.324195110     0.187173340     0.278753530 
H17 H    -0.839529120     0.125438570     0.178825590 
H18 H     0.239282840     0.108541690     0.631074120 
H19 H     0.749161180     0.169935610     0.728246450 
H20 H    -0.398023390     0.100201280     0.156048030 
H21 H    -0.904034720     0.038760690     0.060514160 
H22 H     0.181453770     0.022577740     0.513912000 
H23 H     0.679575560     0.083559100     0.605518760 
H24 H    -0.478331770     0.012964700     0.031114090 
H25 H    -0.970465150    -0.048203470    -0.058009850 
H26 H     0.127761780    -0.063367790     0.397381500 
H27 H     0.604806750    -0.002702630     0.478837710 
H28 H    -0.550401350    -0.073234280    -0.091644980 
H29 H    -1.038238800    -0.135315990    -0.178915610 
H30 H     0.208599500    -0.110415040     0.192766150 
H31 H     0.495625770    -0.181683280     0.336256470 
H32 H     1.102949180    -0.232532130     0.580691650 
H33 H     1.254409130    -0.321684260     0.720994940 
H34 H    -0.335485690    -0.374658230     0.330575490 
H35 H    -0.497694520    -0.285351830     0.187083870 

#END
data_-158.056_gel25_19_729_final 
loop_
_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 48.1394
_cell_length_b 10.2519
_cell_length_c 4.5224
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.877933130     0.740364640     0.752549680 
C2 C     0.856680840     0.658598800     0.922515300 
C3 C     0.836632640     0.584718080     0.720099880 
C4 C     0.815303180     0.502498570     0.887929240 
C5 C     0.795269330     0.428604100     0.685565400 
C6 C     0.774019280     0.346047070     0.853734540 
C7 C     0.753959840     0.272132980     0.651715410 
C8 C     0.732832800     0.189047090     0.820299600 
C9 C     0.712710230     0.115293680     0.618695420 
C10 C     0.691744250     0.031508800     0.787775910 
C11 C     0.671504400    -0.041705760     0.586534270 
C12 C     0.650728450    -0.126335800     0.756154150 
C13 C     0.630264990    -0.197926090     0.554703310 
C14 C     0.609767120    -0.282295060     0.728763890 
C15 C     0.565845850    -0.289103520     0.452888400 
C16 C     0.524079540    -0.334068080     0.136786070 
C17 C     0.513137640    -0.422483040    -0.070749460 
C18 C     0.487964590    -0.398795250    -0.207434590 
C19 C     0.473457540    -0.285620110    -0.136803500 
C20 C     0.483873430    -0.196899800     0.067661750 
C21 C     0.509107270    -0.220326190     0.205232960 
N1 N     0.589727840    -0.349923850     0.541707260 
N2 N     0.549586940    -0.365446040     0.264071770 
N3 N     0.446753170    -0.259786170    -0.281240460 
O1 O     0.559440990    -0.179852700     0.533560950 
O2 O     0.434352010    -0.159822240    -0.213038200 
O3 O     0.438377670    -0.339791640    -0.462129830 
H1 H     0.891990110     0.791878710     0.902232870 
H2 H     0.890586510     0.679061160     0.607286240 
H3 H     0.867637470     0.813338300     0.614057600 
H4 H     0.844729080     0.721817730     1.071030180 
H5 H     0.867538490     0.588620290     1.064858490 
H6 H     0.848576620     0.521469940     0.571206130 
H7 H     0.825741250     0.654687010     0.577645070 
H8 H     0.803371350     0.565782600     1.036789390 
H9 H     0.826214740     0.432599900     1.030341130 
H10 H     0.807200780     0.365523170     0.536256770 
H11 H     0.784301430     0.498485210     0.543629340 
H12 H     0.762103810     0.409094040     1.003246370 
H13 H     0.785002290     0.276141670     0.995502330 
H14 H     0.765875850     0.209419930     0.501468860 
H15 H     0.742890090     0.342035830     0.510741800 
H16 H     0.720957940     0.251692610     0.971025450 
H17 H     0.743920430     0.119011180     0.960810780 
H18 H     0.724581030     0.053110520     0.466917820 
H19 H     0.701505400     0.185343130     0.479344010 
H20 H     0.679950670     0.093575810     0.940403500 
H21 H     0.702964390    -0.038867930     0.926214100 
H22 H     0.683272240    -0.103197690     0.432448420 
H23 H     0.660116790     0.028654990     0.449837130 
H24 H     0.639101320    -0.064983290     0.911582380 
H25 H     0.662122090    -0.197386360     0.891312550 
H26 H     0.641631570    -0.259382340     0.397375070 
H27 H     0.618382800    -0.127314640     0.424604080 
H28 H     0.598040480    -0.221425960     0.882419410 
H29 H     0.620811420    -0.355827860     0.858599450 
H30 H     0.594334060    -0.440345860     0.470364580 
H31 H     0.556893650    -0.454638930     0.211482140 
H32 H     0.524589850    -0.510483020    -0.124549010 
H33 H     0.479345340    -0.465873550    -0.367221670 
H34 H     0.472040410    -0.110020580     0.117172090 
H35 H     0.517483530    -0.152644880     0.364213110 

#END
data_-157.855_gel25_14_8743_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.4996
_cell_length_b 47.4735
_cell_length_c 10.2882
_cell_angle_alpha 90.0
_cell_angle_beta 83.9493
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.021295710     0.107984540     0.660957890 
C2 C     1.212443200     0.086550280     0.578554200 
C3 C     1.027585160     0.066433060     0.503078120 
C4 C     1.216701300     0.044922120     0.420210550 
C5 C     1.031898880     0.024819460     0.344721470 
C6 C     1.221444410     0.003389640     0.261520170 
C7 C     1.036992660    -0.016739030     0.186011250 
C8 C     1.227093110    -0.038043180     0.102286640 
C9 C     1.043015630    -0.058236300     0.026937060 
C10 C     1.233796960    -0.079375870    -0.057479430 
C11 C     1.049943130    -0.099689130    -0.132293280 
C12 C     1.241486670    -0.120634460    -0.217546680 
C13 C     1.057002230    -0.141177680    -0.290743540 
C14 C     1.252945460    -0.161842910    -0.375710760 
C15 C     1.012248020    -0.207939330    -0.392626500 
C16 C     0.729452720    -0.251361940    -0.444649180 
C17 C     0.534243220    -0.262226490    -0.530436420 
C18 C     0.417982140    -0.289081680    -0.513754250 
C19 C     0.496907110    -0.305372810    -0.410337980 
C20 C     0.689480220    -0.295067310    -0.324383300 
C21 C     0.806567500    -0.268149300    -0.340808150 
N1 N     1.081914710    -0.181968430    -0.444879720 
N2 N     0.836299730    -0.224090790    -0.468499520 
N3 N     0.374108470    -0.333871220    -0.391959290 
O1 O     1.098215650    -0.216088030    -0.290780580 
O2 O     0.478025970    -0.349108250    -0.311884160 
O3 O     0.174297810    -0.340804060    -0.457840790 
H1 H     1.158776130     0.122088160     0.713611380 
H2 H     0.891359110     0.120983190     0.599693760 
H3 H     0.863299220     0.097438270     0.733237810 
H4 H     1.345171390     0.074258170     0.641777720 
H5 H     1.373554290     0.097659130     0.509310970 
H6 H     0.894483710     0.078717460     0.439823960 
H7 H     0.866363640     0.055290050     0.572309950 
H8 H     1.349760060     0.032650000     0.483501120 
H9 H     1.377862160     0.056085460     0.351049900 
H10 H     0.898337700     0.037090950     0.281633140 
H11 H     0.871219150     0.013598910     0.413863340 
H12 H     1.355218720    -0.008865620     0.324575740 
H13 H     1.381961680     0.014625640     0.192354160 
H14 H     0.902395020    -0.004483670     0.123288260 
H15 H     0.877271750    -0.028063190     0.255173020 
H16 H     1.362190350    -0.050256810     0.164945110 
H17 H     1.386383990    -0.026700460     0.032991050 
H18 H     0.906743650    -0.046027410    -0.035261230 
H19 H     0.884883500    -0.069698230     0.096244210 
H20 H     1.370954090    -0.091506490     0.004608240 
H21 H     1.391095890    -0.067897480    -0.127116330 
H22 H     0.911173660    -0.087585340    -0.193809880 
H23 H     0.894393200    -0.111337830    -0.062675020 
H24 H     1.381643220    -0.132595680    -0.156159820 
H25 H     1.395667660    -0.108977780    -0.287860110 
H26 H     0.914958000    -0.129479880    -0.352251150 
H27 H     0.908003940    -0.153330380    -0.220877850 
H28 H     1.391442930    -0.173903520    -0.314817590 
H29 H     1.402407280    -0.150533800    -0.448541550 
H30 H     1.006743720    -0.175957170    -0.529325010 
H31 H     0.777726910    -0.215249070    -0.551175540 
H32 H     0.473848970    -0.249377340    -0.610807750 
H33 H     0.267813760    -0.297662270    -0.578904740 
H34 H     0.745945900    -0.308310640    -0.245153650 
H35 H     0.956112680    -0.259831370    -0.275142080 

#END
data_-157.832_gel25_4_3401_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 9.1898
_cell_length_b 4.293
_cell_length_c 28.0859
_cell_angle_alpha 90.0
_cell_angle_beta 99.2363
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.664510110     0.009006260     0.709493730 
C2 C     0.764723320     0.089946870     0.672731260 
C3 C     0.680790030     0.225928230     0.625854970 
C4 C     0.780050070     0.308021990     0.588849030 
C5 C     0.696144930     0.444072560     0.541996680 
C6 C     0.795641580     0.527125200     0.505100010 
C7 C     0.711909410     0.663070690     0.458215810 
C8 C     0.811719270     0.747642650     0.421483970 
C9 C     0.728157090     0.882940780     0.374526190 
C10 C     0.828355300     0.969525370     0.338007950 
C11 C     0.744858960     1.103157440     0.290922460 
C12 C     0.845496970     1.192171030     0.254652660 
C13 C     0.761561160     1.321455070     0.207349960 
C14 C     0.864322050     1.409992780     0.171713370 
C15 C     0.810884270     1.403390420     0.083187250 
C16 C     0.720675030     1.463976950    -0.005516640 
C17 C     0.611034020     1.607328940    -0.039132390 
C18 C     0.601140060     1.549687000    -0.087952820 
C19 C     0.701671980     1.346695120    -0.103585910 
C20 C     0.810934830     1.202486540    -0.071008640 
C21 C     0.821226990     1.259751180    -0.022024300 
N1 N     0.786621100     1.529159620     0.125981300 
N2 N     0.722764750     1.534916530     0.043014660 
N3 N     0.691710880     1.284171920    -0.155325920 
O1 O     0.901382840     1.199375230     0.080669350 
O2 O     0.785226760     1.114100160    -0.168188060 
O3 O     0.590246590     1.405788990    -0.182743920 
H1 H     0.727222700    -0.087123790     0.742601320 
H2 H     0.606035520     0.215431790     0.719306920 
H3 H     0.581493670    -0.163358380     0.694873810 
H4 H     0.824395770    -0.119028840     0.664362090 
H5 H     0.849007600     0.256764890     0.688691030 
H6 H     0.620937920     0.435013310     0.634195540 
H7 H     0.596452970     0.059039630     0.609835220 
H8 H     0.839878290     0.098903300     0.580530650 
H9 H     0.864351560     0.474828390     0.604907040 
H10 H     0.636054810     0.652817650     0.550318500 
H11 H     0.612080200     0.277029650     0.525861190 
H12 H     0.855838340     0.318472110     0.496808110 
H13 H     0.879628880     0.694304080     0.521252110 
H14 H     0.651283340     0.871112760     0.466515290 
H15 H     0.628311730     0.495461540     0.441948920 
H16 H     0.872594320     0.539800910     0.413261870 
H17 H     0.895117890     0.915695050     0.437751410 
H18 H     0.666670740     1.089926850     0.382749770 
H19 H     0.645323900     0.714252830     0.358108280 
H20 H     0.890282450     0.762900640     0.329928910 
H21 H     0.910808720     1.139166350     0.354388020 
H22 H     0.682097870     1.308676460     0.298964310 
H23 H     0.663261910     0.932672020     0.274326860 
H24 H     0.908945110     0.987186630     0.246874010 
H25 H     0.926482780     1.364506370     0.271138880 
H26 H     0.697202850     1.526152620     0.214626780 
H27 H     0.683145200     1.147539540     0.190196590 
H28 H     0.927001340     1.206086530     0.163664360 
H29 H     0.943212770     1.587706650     0.187206180 
H30 H     0.710826210     1.697596760     0.126649650 
H31 H     0.651374500     1.702581370     0.049272180 
H32 H     0.533079960     1.765264230    -0.026627030 
H33 H     0.517443580     1.658171710    -0.114122730 
H34 H     0.887159940     1.046202060    -0.084438440 
H35 H     0.905205780     1.150054310     0.003717560 

#END
data_-157.805_gel25_14_8376_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.6279
_cell_length_b 42.7551
_cell_length_c 12.9789
_cell_angle_alpha 90.0
_cell_angle_beta 121.6746
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.538353840     0.340069450     0.647539450 
C2 C     0.810508290     0.365064650     0.715580150 
C3 C     0.771012890     0.382359310     0.810752750 
C4 C     1.042244660     0.407394220     0.879438560 
C5 C     1.002826860     0.424673640     0.974611560 
C6 C     1.275017930     0.449620370     1.043529090 
C7 C     1.235893180     0.466933790     1.138700170 
C8 C     1.509492470     0.491741850     1.207992470 
C9 C     1.470353400     0.509135370     1.303011900 
C10 C     1.745770940     0.533760960     1.372805180 
C11 C     1.705831370     0.551300580     1.467365350 
C12 C     1.983395310     0.575709660     1.537772360 
C13 C     1.940098750     0.593523050     1.631005400 
C14 C     2.220937760     0.617706760     1.700625050 
C15 C     1.941068820     0.658284090     1.751797280 
C16 C     1.716116010     0.695908740     1.841472130 
C17 C     1.737280680     0.704256840     1.950107140 
C18 C     1.536372960     0.727811950     1.952466330 
C19 C     1.311243880     0.743294130     1.845321280 
C20 C     1.286135380     0.735436360     1.736931520 
C21 C     1.487228830     0.711832470     1.734207420 
N1 N     2.182103320     0.635375240     1.788746990 
N2 N     1.927702550     0.671895820     1.847144530 
N3 N     1.097016920     0.768283140     1.847130820 
O1 O     1.759637130     0.666078970     1.646336760 
O2 O     0.904238180     0.781763340     1.751698500 
O3 O     1.123209100     0.774239610     1.944139590 
H1 H     0.572788090     0.328073530     0.580341720 
H2 H     0.545695450     0.322392270     0.709852160 
H3 H     0.284080230     0.350388640     0.600105560 
H4 H     0.802729950     0.382057240     0.650896330 
H5 H     1.062711410     0.354245800     0.759687230 
H6 H     0.778536640     0.365368160     0.875502050 
H7 H     0.518713000     0.393213380     0.766681450 
H8 H     1.034636360     0.424371970     0.814654140 
H9 H     1.294394590     0.396518360     0.923440800 
H10 H     1.009698260     0.407692190     1.039255810 
H11 H     0.751047950     0.435619870     0.930608550 
H12 H     1.268384240     0.466587050     0.978888390 
H13 H     1.526718740     0.438654000     1.087562110 
H14 H     1.241318280     0.449959800     1.203109590 
H15 H     0.984767390     0.478010000     1.094638260 
H16 H     1.504607280     0.508677410     1.143578410 
H17 H     1.760509310     0.480635290     1.252208140 
H18 H     1.473533970     0.492194420     1.367111350 
H19 H     1.220151220     0.520392210     1.258733850 
H20 H     1.743544290     0.550629140     1.308692190 
H21 H     1.995862960     0.522465180     1.417454710 
H22 H     1.705802240     0.534445950     1.531111310 
H23 H     1.457036230     0.562811910     1.422650560 
H24 H     1.984863150     0.592429400     1.473956200 
H25 H     2.232247470     0.564152020     1.583247040 
H26 H     1.937108680     0.577056620     1.695221570 
H27 H     1.695744290     0.605701950     1.585694410 
H28 H     2.221812340     0.634496760     1.637457790 
H29 H     2.469888290     0.606397090     1.748998250 
H30 H     2.327477110     0.629558810     1.876776140 
H31 H     2.089868020     0.663622230     1.931073160 
H32 H     1.913489400     0.692059130     2.033234480 
H33 H     1.550117590     0.734433150     2.035265410 
H34 H     1.108511760     0.747962060     1.655452620 
H35 H     1.471101360     0.705444560     1.651030540 

#END
data_-157.721_gel25_2_2650_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 32.7179
_cell_length_b 18.7887
_cell_length_c 4.47
_cell_angle_alpha 32.1396
_cell_angle_beta 48.9539
_cell_angle_gamma 57.0311
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.322429220     0.317731160     0.695419640 
C2 C     0.296601100     0.441884820     0.245826840 
C3 C     0.236957460     0.418402280     0.531645670 
C4 C     0.210714620     0.542034230     0.085923840 
C5 C     0.151084830     0.518567530     0.371763420 
C6 C     0.124847490     0.642444530    -0.073785200 
C7 C     0.065223700     0.619139810     0.211188240 
C8 C     0.038981980     0.743356920    -0.233869930 
C9 C    -0.020609290     0.720175920     0.049689330 
C10 C    -0.046863340     0.844823730    -0.394630040 
C11 C    -0.106364580     0.821590720    -0.113048620 
C12 C    -0.132643790     0.946739690    -0.556392710 
C13 C    -0.191888430     0.922751160    -0.277192220 
C14 C    -0.217400970     1.049249830    -0.727223220 
C15 C    -0.297040490     1.114612400    -0.865966420 
C16 C    -0.385642980     1.142304450    -0.803975000 
C17 C    -0.440377930     1.098641730    -0.382311690 
C18 C    -0.478122430     1.158192060    -0.593919930 
C19 C    -0.461224320     1.262646540    -1.233788430 
C20 C    -0.407344870     1.307439270    -1.658944640 
C21 C    -0.369377990     1.247991050    -1.448547620 
N1 N    -0.273671130     1.028378160    -0.475433420 
N2 N    -0.350275290     1.076726350    -0.551056300 
N3 N    -0.501039030     1.326180410    -1.461530380 
O1 O    -0.273666600     1.214761240    -1.430218580 
O2 O    -0.485079800     1.418768870    -2.027822650 
O3 O    -0.548039440     1.282895860    -1.071611310 
H1 H     0.364939350     0.337317130     0.479970590 
H2 H     0.301184890     0.284348060     1.119152300 
H3 H     0.320842080     0.234549020     0.839856680 
H4 H     0.319353640     0.474972040    -0.179962750 
H5 H     0.299948790     0.524544800     0.096371290 
H6 H     0.214151620     0.385191210     0.958136000 
H7 H     0.233565870     0.335730550     0.681060150 
H8 H     0.233538400     0.575204290    -0.340427180 
H9 H     0.214140390     0.624637250    -0.063291600 
H10 H     0.128275420     0.485119990     0.798863490 
H11 H     0.147651470     0.436199300     0.519611510 
H12 H     0.147681420     0.675975270    -0.501136440 
H13 H     0.128270340     0.724749330    -0.221168280 
H14 H     0.042414680     0.585153010     0.639774640 
H15 H     0.061802480     0.537207330     0.356329860 
H16 H     0.061855600     0.777530760    -0.663029620 
H17 H     0.042333890     0.825168000    -0.377878570 
H18 H    -0.043456100     0.685361130     0.480589020 
H19 H    -0.023945350     0.638892270     0.190488250 
H20 H    -0.023897160     0.879965070    -0.826515190 
H21 H    -0.043700800     0.925916720    -0.533308730 
H22 H    -0.129330760     0.785610650     0.321132050 
H23 H    -0.109506460     0.741301920     0.020901460 
H24 H    -0.109459560     0.983198030    -0.992009530 
H25 H    -0.129852340     1.026794700    -0.686838710 
H26 H    -0.215523940     0.885820360     0.160163510 
H27 H    -0.194736560     0.845239400    -0.160253620 
H28 H    -0.194623670     1.085358440    -1.159840150 
H29 H    -0.216178200     1.128831730    -0.848408560 
H30 H    -0.294260890     0.946531830    -0.011040380 
H31 H    -0.365660050     0.991748080    -0.082443780 
H32 H    -0.453201700     1.017113550     0.115873650 
H33 H    -0.520256800     1.125563610    -0.274998060 
H34 H    -0.395666620     1.388825710    -2.152633110 
H35 H    -0.327467360     1.281444530    -1.771419370 

#END
data_-157.522_gel25_14_1527_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 25.5823
_cell_length_b 4.6804
_cell_length_c 64.3975
_cell_angle_alpha 90.0
_cell_angle_beta 163.4052
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.364866420     0.811990250     0.273762500 
C2 C     0.311431520     0.975857480     0.273058480 
C3 C     0.338350440     0.801839500     0.303199240 
C4 C     0.285477480     0.963928590     0.302810570 
C5 C     0.312459900     0.789995660     0.332968950 
C6 C     0.260169670     0.952778760     0.332794050 
C7 C     0.286983280     0.779116570     0.362902570 
C8 C     0.235625940     0.942878590     0.363071490 
C9 C     0.261924840     0.769352990     0.392998940 
C10 C     0.211805500     0.934358650     0.393625260 
C11 C     0.237014700     0.760558960     0.423141310 
C12 C     0.188385320     0.927004060     0.424320900 
C13 C     0.211160440     0.751473320     0.452856220 
C14 C     0.162507300     0.922311250     0.453826140 
C15 C     0.047305660     0.568067450     0.434882970 
C16 C    -0.015639440     0.214640500     0.439344160 
C17 C     0.061008070     0.086820210     0.486287260 
C18 C    -0.034110090    -0.118207690     0.461117690 
C19 C    -0.207906550    -0.197293610     0.388245590 
C20 C    -0.286335000    -0.073772200     0.340879450 
C21 C    -0.191390280     0.131941730     0.365913740 
N1 N     0.180238900     0.757961320     0.479711750 
N2 N     0.089600270     0.419375000     0.469190400 
N3 N    -0.309512470    -0.414936820     0.361189940 
O1 O    -0.094023950     0.535220390     0.371345810 
O2 O    -0.460608710    -0.484662500     0.297141260 
O3 O    -0.237273930    -0.514672460     0.404282810 
H1 H     0.344541790     0.941177770     0.252071480 
H2 H     0.508894730     0.748152310     0.329070650 
H3 H     0.283025140     0.617538120     0.240923970 
H4 H     0.167934220     1.042783840     0.217347360 
H5 H     0.392061160     1.172930640     0.304786260 
H6 H     0.481925220     0.734575700     0.358949050 
H7 H     0.257608470     0.604603000     0.271448610 
H8 H     0.141929380     1.031163170     0.247060550 
H9 H     0.366250790     1.161120980     0.334554730 
H10 H     0.455916630     0.722221240     0.388664420 
H11 H     0.231353790     0.593127480     0.301128370 
H12 H     0.116768740     1.020791500     0.277113860 
H13 H     0.341401110     1.149542750     0.364677550 
H14 H     0.430238240     0.710220990     0.418494070 
H15 H     0.205203070     0.582890870     0.330853800 
H16 H     0.092505760     1.012335030     0.307513990 
H17 H     0.317709930     1.138813660     0.395242840 
H18 H     0.404829780     0.698633280     0.448431410 
H19 H     0.179064260     0.574211900     0.360588670 
H20 H     0.069154590     1.006079290     0.338256120 
H21 H     0.295239480     1.128927730     0.426285410 
H22 H     0.379341630     0.687089550     0.478345470 
H23 H     0.152485380     0.567223420     0.390148680 
H24 H     0.046499750     1.002063390     0.369217060 
H25 H     0.273924180     1.119427550     0.457776900 
H26 H     0.352436250     0.674238480     0.507889860 
H27 H     0.122796160     0.562892330     0.418613930 
H28 H     0.021034170     0.995893580     0.398994380 
H29 H     0.250026030     1.110883750     0.488520950 
H30 H     0.295355680     0.779278340     0.531975180 
H31 H     0.210640540     0.463391570     0.522073650 
H32 H     0.196617890     0.149730660     0.543033350 
H33 H     0.023242550    -0.218023770     0.496608750 
H34 H    -0.421615220    -0.140365840     0.284620150 
H35 H    -0.250094470     0.229883750     0.329966040 

#END
data_-157.451_gel25_2_8074_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 32.953
_cell_length_b 29.3659
_cell_length_c 9.1815
_cell_angle_alpha 112.697
_cell_angle_beta 117.7801
_cell_angle_gamma 128.812
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.369671280     0.178781760    -0.139068280 
C2 C     0.297009890     0.136690740    -0.187117580 
C3 C     0.226129070     0.113816380    -0.384957500 
C4 C     0.152806300     0.071322550    -0.435408830 
C5 C     0.081834360     0.048328390    -0.633544360 
C6 C     0.007461600     0.004626020    -0.687146790 
C7 C    -0.063429240    -0.018258530    -0.884808850 
C8 C    -0.139443820    -0.063842310    -0.943380300 
C9 C    -0.209708070    -0.086009310    -1.138848120 
C10 C    -0.287887210    -0.134068800    -1.203986600 
C11 C    -0.356494480    -0.154390890    -1.394153600 
C12 C    -0.437271490    -0.205412690    -1.467182740 
C13 C    -0.501492900    -0.220949800    -1.644149900 
C14 C    -0.582844160    -0.273289490    -1.718165220 
C15 C    -0.488420320    -0.083767410    -1.308492230 
C16 C    -0.450264880     0.048959700    -1.101848990 
C17 C    -0.551465440    -0.017857080    -1.434642670 
C18 C    -0.453294060     0.133713720    -1.051686520 
C19 C    -0.251686370     0.354823650    -0.327687320 
C20 C    -0.148740400     0.424515190     0.012079690 
C21 C    -0.246717270     0.272965160    -0.370267000 
N1 N    -0.640290780    -0.283630110    -1.872018320 
N2 N    -0.560428140    -0.114460880    -1.527048940 
N3 N    -0.146306970     0.516826590     0.082621890 
O1 O    -0.310784380     0.099564170    -0.685796460 
O2 O     0.030792530     0.709946830     0.718218340 
O3 O    -0.241584860     0.449609600    -0.234365060 
H1 H     0.418962620     0.194005500     0.001622280 
H2 H     0.181599000    -0.023908130    -0.779874990 
H3 H     0.564567450     0.398899060     0.397017150 
H4 H     0.486063520     0.338892470     0.454847740 
H5 H     0.105989140    -0.080810850    -0.713070440 
H6 H     0.037039250    -0.088386990    -1.027144830 
H7 H     0.417276520     0.331512030     0.141447520 
H8 H     0.341916460     0.273525510     0.206771730 
H9 H    -0.038284600    -0.146351750    -0.961755610 
H10 H    -0.106860400    -0.153437090    -1.274733670 
H11 H     0.273150230     0.266305090    -0.106138430 
H12 H     0.196019540     0.206215250    -0.046327530 
H13 H    -0.183976380    -0.213491100    -1.215027220 
H14 H    -0.251309120    -0.219135570    -1.524015710 
H15 H     0.128407840     0.200373350    -0.355124430 
H16 H     0.048124350     0.136623590    -0.305029640 
H17 H    -0.331650390    -0.282850230    -1.474365970 
H18 H    -0.396317010    -0.285458170    -1.774902820 
H19 H    -0.016924400     0.133727220    -0.605283430 
H20 H    -0.101842320     0.064631930    -0.569499670 
H21 H    -0.481446810    -0.354557030    -1.740168130 
H22 H    -0.541258300    -0.351693110    -2.025511420 
H23 H    -0.162182080     0.067062620    -0.854455400 
H24 H    -0.253389440    -0.009317580    -0.838353360 
H25 H    -0.633093330    -0.428297310    -2.011777250 
H26 H    -0.684485040    -0.415579520    -2.270154520 
H27 H    -0.304297020     0.003934250    -1.091620230 
H28 H    -0.399577570    -0.077529570    -1.091369510 
H29 H    -0.782447470    -0.499010420    -2.274102860 
H30 H    -0.785500110    -0.432020590    -2.379978640 
H31 H    -0.710673840    -0.273895350    -2.057122700 
H32 H    -0.708637630    -0.190570410    -1.999334890 
H33 H    -0.529201510     0.084618560    -1.300687550 
H34 H     0.007761900     0.597534090     0.575086270 
H35 H    -0.169295850     0.324052900    -0.115627200 

#END
data_-157.278_gel25_2_1462_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.294
_cell_length_b 26.6925
_cell_length_c 7.0744
_cell_angle_alpha 69.7075
_cell_angle_beta 79.2003
_cell_angle_gamma 79.1106
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.334130870     0.765897940     0.095045070 
C2 C     0.187722630     0.738889470     0.020771450 
C3 C     0.162994570     0.681106540     0.158349110 
C4 C     0.016642270     0.653737810     0.085518420 
C5 C    -0.008140470     0.595981630     0.223101780 
C6 C    -0.155205020     0.568741340     0.150467790 
C7 C    -0.180087270     0.510972600     0.287821280 
C8 C    -0.328230890     0.483920680     0.215560940 
C9 C    -0.352913840     0.426101370     0.352442310 
C10 C    -0.502466060     0.399291220     0.280703440 
C11 C    -0.526294850     0.341363710     0.416763330 
C12 C    -0.677525980     0.314832780     0.345681850 
C13 C    -0.698558700     0.256673860     0.480248010 
C14 C    -0.851084560     0.231019810     0.406886950 
C15 C    -0.694179970     0.136119570     0.541225610 
C16 C    -0.597830420     0.037131960     0.717802300 
C17 C    -0.690276390    -0.010190090     0.831859900 
C18 C    -0.561777490    -0.059780140     0.882238660 
C19 C    -0.338200860    -0.062373690     0.818313680 
C20 C    -0.243351860    -0.016130470     0.705438800 
C21 C    -0.371679160     0.033670060     0.654588810 
N1 N    -0.871008870     0.175216650     0.530881810 
N2 N    -0.739122790     0.085441040     0.673738900 
N3 N    -0.200845980    -0.114844560     0.871429690 
O1 O    -0.516582920     0.144862770     0.442855730 
O2 O    -0.007706420    -0.116501130     0.799582430 
O3 O    -0.287326910    -0.154056670     0.984820730 
H1 H     0.348715500     0.807083400    -0.005695030 
H2 H     0.268958880     0.767733180     0.247531590 
H3 H     0.498682050     0.743489430     0.102261570 
H4 H     0.253897740     0.738669250    -0.133806140 
H5 H     0.025800600     0.762840270     0.010058930 
H6 H     0.096898880     0.681277280     0.313154450 
H7 H     0.324979190     0.657089800     0.169074210 
H8 H     0.082786300     0.653587230    -0.069273060 
H9 H    -0.145249850     0.677790130     0.074800780 
H10 H    -0.073844260     0.596110300     0.377999600 
H11 H     0.153655760     0.571878610     0.233458040 
H12 H    -0.089633770     0.568653830    -0.004494060 
H13 H    -0.317007020     0.592851620     0.140253840 
H14 H    -0.244936950     0.511026170     0.442958380 
H15 H    -0.018414520     0.486792100     0.297424800 
H16 H    -0.263679410     0.483970970     0.060269390 
H17 H    -0.489988730     0.508076320     0.206356810 
H18 H    -0.416449720     0.425993160     0.507988050 
H19 H    -0.191330960     0.401860200     0.360758610 
H20 H    -0.439459030     0.399590860     0.124888530 
H21 H    -0.664288140     0.423444640     0.273189170 
H22 H    -0.587967010     0.340944810     0.572944950 
H23 H    -0.364801000     0.317092330     0.422986980 
H24 H    -0.616647030     0.315588690     0.189074980 
H25 H    -0.839605540     0.338911180     0.340878930 
H26 H    -0.758688660     0.255312750     0.637575420 
H27 H    -0.538021410     0.232212830     0.481592610 
H28 H    -0.790274290     0.231408960     0.251495550 
H29 H    -1.014856140     0.253818190     0.406420240 
H30 H    -1.015331790     0.166476730     0.614524850 
H31 H    -0.892046140     0.082769160     0.747657900 
H32 H    -0.864757490    -0.007797660     0.881107980 
H33 H    -0.630747250    -0.096402150     0.969793740 
H34 H    -0.069149060    -0.019659400     0.658335050 
H35 H    -0.300908650     0.069906320     0.567203450 

#END
data_-157.122_gel25_2_6388_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 40.9027
_cell_length_b 7.9918
_cell_length_c 6.6806
_cell_angle_alpha 78.7202
_cell_angle_beta 110.5529
_cell_angle_gamma 45.2777
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.735984750     0.424721130     0.369755070 
C2 C     0.723227320     0.449094870     0.559759040 
C3 C     0.651474710     0.723747030     0.390555500 
C4 C     0.638187680     0.750037560     0.578663860 
C5 C     0.566459920     1.024527380     0.409513840 
C6 C     0.553276210     1.049764090     0.598055890 
C7 C     0.481569380     1.324222240     0.429243030 
C8 C     0.468526230     1.347900650     0.618352300 
C9 C     0.396833280     1.622675400     0.449885870 
C10 C     0.383965250     1.644343090     0.639694820 
C11 C     0.312269950     1.920096280     0.471402390 
C12 C     0.299597490     1.939414120     0.661999310 
C13 C     0.227846840     2.217923150     0.492981370 
C14 C     0.216314680     2.231960290     0.687738660 
C15 C     0.125355420     2.662231820     0.617854360 
C16 C     0.020281010     3.130991900     0.464231390 
C17 C    -0.047043840     3.395838910     0.233340450 
C18 C    -0.088516240     3.617498970     0.242795440 
C19 C    -0.062703480     3.575294140     0.485222900 
C20 C     0.003670700     3.315331310     0.715911130 
C21 C     0.045414080     3.092513320     0.707248520 
N1 N     0.148158170     2.498767170     0.531200150 
N2 N     0.058598570     2.919126810     0.436984790 
N3 N    -0.106421080     3.809735430     0.496571670 
O1 O     0.160172210     2.587902890     0.832783430 
O2 O    -0.082407050     3.773564770     0.707395160 
O3 O    -0.164534530     4.028636250     0.294176980 
H1 H     0.787535750     0.226665670     0.495916840 
H2 H     0.718081240     0.390945210     0.250364340 
H3 H     0.711731440     0.639668790     0.213543150 
H4 H     0.742894550     0.475599730     0.681620260 
H5 H     0.749341910     0.228122810     0.718666410 
H6 H     0.631729650     0.697555680     0.268341180 
H7 H     0.625296370     0.945075190     0.231545190 
H8 H     0.657948810     0.776166110     0.700833950 
H9 H     0.664396570     0.528601300     0.737609580 
H10 H     0.546657390     0.998802870     0.286847900 
H11 H     0.540254320     1.246100760     0.251030890 
H12 H     0.573127540     1.075198820     0.720927100 
H13 H     0.579469390     0.828168760     0.756385240 
H14 H     0.461651900     1.299440470     0.305559100 
H15 H     0.455395570     1.545997150     0.271677160 
H16 H     0.488565380     1.371975660     0.742516250 
H17 H     0.494624360     1.126234340     0.775518360 
H18 H     0.376690610     1.599568600     0.324563750 
H19 H     0.370778510     1.844532400     0.293828900 
H20 H     0.404329750     1.666162530     0.765866930 
H21 H     0.409834000     1.422839630     0.794983800 
H22 H     0.291725020     1.899758380     0.343646540 
H23 H     0.286471240     2.141798440     0.317790030 
H24 H     0.320524290     1.957581180     0.791082720 
H25 H     0.325034390     1.718411090     0.814363360 
H26 H     0.206250460     2.203208280     0.362118800 
H27 H     0.202546120     2.439342400     0.345617650 
H28 H     0.236738460     2.251967600     0.815284890 
H29 H     0.240005510     2.016442120     0.835825080 
H30 H     0.117899140     2.567291580     0.352184380 
H31 H     0.034425510     2.959271350     0.264590120 
H32 H    -0.066758880     3.426921520     0.045118550 
H33 H    -0.140291190     3.821903600     0.066915010 
H34 H     0.022019350     3.290128740     0.900753390 
H35 H     0.096968250     2.889659150     0.884075590 

#END
data_-156.982_gel25_15_17712_final 
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 76.6348
_cell_length_b 4.1597
_cell_length_c 18.7097
_cell_angle_alpha 90.0
_cell_angle_beta 133.1738
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.337640590     0.329708510     0.113581220 
C2 C     0.353289500     0.242012630     0.093250890 
C3 C     0.379456140     0.181724940     0.186693500 
C4 C     0.395261640     0.093474760     0.167167900 
C5 C     0.421417390     0.033084950     0.260581420 
C6 C     0.437179890    -0.056317840     0.240912060 
C7 C     0.463344260    -0.116642580     0.334247130 
C8 C     0.479044180    -0.207839600     0.314390550 
C9 C     0.505228560    -0.267517720     0.407640480 
C10 C     0.520848520    -0.361076610     0.387554310 
C11 C     0.547065730    -0.418998200     0.480741930 
C12 C     0.562594340    -0.515387640     0.460401920 
C13 C     0.588859580    -0.568586550     0.553673280 
C14 C     0.604028380    -0.665917620     0.531628100 
C15 C     0.646644280    -0.554406960     0.630770580 
C16 C     0.691343170    -0.496651570     0.755266330 
C17 C     0.712256330    -0.581298350     0.851285300 
C18 C     0.734425680    -0.473782730     0.891093170 
C19 C     0.735829370    -0.279391930     0.834653220 
C20 C     0.715397980    -0.192788720     0.739597050 
C21 C     0.693135250    -0.300181860     0.699416600 
N1 N     0.629241090    -0.712894580     0.619457720 
N2 N     0.669728490    -0.615332540     0.720853600 
N3 N     0.759288690    -0.164131120     0.876462640 
O1 O     0.642307730    -0.380512130     0.567893300 
O2 O     0.759809300     0.028577590     0.828403230 
O3 O     0.777041180    -0.267345720     0.957187660 
H1 H     0.319065610     0.371010730     0.045683160 
H2 H     0.337736620     0.137549240     0.153798920 
H3 H     0.344120230     0.548484710     0.157831370 
H4 H     0.352449460     0.434941850     0.051044970 
H5 H     0.346067650     0.027071370     0.046828650 
H6 H     0.380316020    -0.011216310     0.229029350 
H7 H     0.386706330     0.396812060     0.233186610 
H8 H     0.394391550     0.286439120     0.124825280 
H9 H     0.387993330    -0.121550510     0.120658140 
H10 H     0.422287350    -0.159404300     0.303037630 
H11 H     0.428711880     0.248322620     0.307003360 
H12 H     0.436294470     0.136009830     0.198380450 
H13 H     0.429881780    -0.271675750     0.194530110 
H14 H     0.464228580    -0.308194630     0.376963480 
H15 H     0.470678910     0.099094460     0.380471480 
H16 H     0.478120030    -0.016657160     0.271491160 
H17 H     0.471721270    -0.423941450     0.268309220 
H18 H     0.506155720    -0.457601660     0.450811370 
H19 H     0.512596840    -0.050869060     0.453479630 
H20 H     0.519847460    -0.171660470     0.344053970 
H21 H     0.513522430    -0.578493530     0.342026740 
H22 H     0.548090110    -0.606941980     0.524648100 
H23 H     0.554456550    -0.200882510     0.525901950 
H24 H     0.561436650    -0.328490420     0.415950330 
H25 H     0.555298760    -0.735012340     0.415805380 
H26 H     0.590271610    -0.754380640     0.598999600 
H27 H     0.596373160    -0.347801190     0.597255140 
H28 H     0.603033710    -0.479548780     0.487894910 
H29 H     0.597333290    -0.889192600     0.489375640 
H30 H     0.633508010    -0.854710020     0.673082470 
H31 H     0.671259330    -0.763372540     0.767562800 
H32 H     0.710997330    -0.732936650     0.894785680 
H33 H     0.750613220    -0.536956670     0.964727640 
H34 H     0.717161420    -0.041491560     0.697878940 
H35 H     0.677121130    -0.235445370     0.625882020 

#END
data_-156.896_gel25_2_5584_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.7985
_cell_length_b 5.1927
_cell_length_c 21.7691
_cell_angle_alpha 95.4696
_cell_angle_beta 81.5526
_cell_angle_gamma 57.9405
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.582241670     0.602289550     0.764676330 
C2 C     0.554111190     0.366492740     0.736223610 
C3 C     0.477150940     0.465714110     0.683266220 
C4 C     0.448620400     0.231266280     0.654429750 
C5 C     0.371733830     0.330411470     0.601473000 
C6 C     0.343740480     0.095154070     0.572525710 
C7 C     0.266802050     0.193995490     0.519581070 
C8 C     0.239628570    -0.042426440     0.490450930 
C9 C     0.162405820     0.056318880     0.437597720 
C10 C     0.136302530    -0.181595060     0.408221620 
C11 C     0.058384080    -0.082357860     0.355616110 
C12 C     0.033546820    -0.322018380     0.325937050 
C13 C    -0.046098380    -0.220277990     0.274005660 
C14 C    -0.069290970    -0.463738540     0.244839430 
C15 C    -0.133968110    -0.587611190     0.149537900 
C16 C    -0.231577010    -0.612498230     0.055867440 
C17 C    -0.328808790    -0.428389530     0.022281140 
C18 C    -0.346694390    -0.562662760    -0.030169470 
C19 C    -0.266782160    -0.884527420    -0.049520060 
C20 C    -0.170065590    -1.070993570    -0.017050780 
C21 C    -0.151814400    -0.937198200     0.035560920 
N1 N    -0.147065940    -0.369821570     0.195883910 
N2 N    -0.220201600    -0.458287700     0.108209340 
N3 N    -0.285330500    -1.028577400    -0.105081930 
O1 O    -0.054002870    -0.865710870     0.144784010 
O2 O    -0.208650780    -1.311174910    -0.122996380 
O3 O    -0.376618420    -0.857688910    -0.130407810 
H1 H     0.637383550     0.525556000     0.802267430 
H2 H     0.644467060     0.637981360     0.728445770 
H3 H     0.486210450     0.827940270     0.785093150 
H4 H     0.494375690     0.329809190     0.773712470 
H5 H     0.651621930     0.140859540     0.717571230 
H6 H     0.536816320     0.502698270     0.645733720 
H7 H     0.379487900     0.691463360     0.701898870 
H8 H     0.388984820     0.194347150     0.691978440 
H9 H     0.546329540     0.005627670     0.635829790 
H10 H     0.431212500     0.367987910     0.563982110 
H11 H     0.273860410     0.555662380     0.620089690 
H12 H     0.284372220     0.057340980     0.610019940 
H13 H     0.441666100    -0.129995030     0.553888310 
H14 H     0.325917400     0.232885940     0.482182320 
H15 H     0.168620400     0.418525630     0.538259990 
H16 H     0.180782270    -0.081861890     0.527863940 
H17 H     0.337885220    -0.266741610     0.471680220 
H18 H     0.220877160     0.097280600     0.400313310 
H19 H     0.063806890     0.279744010     0.456438820 
H20 H     0.078324460    -0.223522450     0.445533860 
H21 H     0.234995630    -0.404661350     0.389165960 
H22 H     0.115788640    -0.038381820     0.318448200 
H23 H    -0.040770280     0.139317280     0.374762740 
H24 H    -0.023020490    -0.367479300     0.363172660 
H25 H     0.132841580    -0.543251070     0.306362170 
H26 H     0.009166870    -0.173051370     0.236525290 
H27 H    -0.146557960    -0.003597520     0.293666590 
H28 H    -0.126289260    -0.508186940     0.281700920 
H29 H     0.028979260    -0.683227300     0.223663950 
H30 H    -0.214324170    -0.141804450     0.198324010 
H31 H    -0.282443800    -0.224731570     0.116564740 
H32 H    -0.390700840    -0.177587010     0.037704000 
H33 H    -0.421027780    -0.423904900    -0.056344890 
H34 H    -0.109785390    -1.320193650    -0.033428760 
H35 H    -0.077335670    -1.078159420     0.061271200 

#END
data_-156.175_gel25_4_6210_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 5.8257
_cell_length_b 38.8891
_cell_length_c 4.8512
_cell_angle_alpha 90.0
_cell_angle_beta 82.3833
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.912511440     0.847047730     0.172732620 
C2 C     0.758015430     0.874088160     0.060817240 
C3 C     0.582279900     0.890025730     0.287497790 
C4 C     0.427012010     0.917138360     0.177777100 
C5 C     0.251400820     0.933079420     0.404410290 
C6 C     0.096849500     0.960279880     0.294491390 
C7 C    -0.078943520     0.976236580     0.520826610 
C8 C    -0.232393500     1.003571940     0.410705660 
C9 C    -0.408690090     1.019503020     0.636615250 
C10 C    -0.560701300     1.047015560     0.526275980 
C11 C    -0.737989140     1.062827360     0.751665600 
C12 C    -0.888304640     1.090553100     0.641120140 
C13 C    -1.067611130     1.105962310     0.866086480 
C14 C    -1.215284840     1.133702730     0.751227570 
C15 C    -1.333581970     1.173894600     1.134296220 
C16 C    -1.526087080     1.211523310     1.517282390 
C17 C    -1.735196280     1.216529970     1.693991450 
C18 C    -1.752798180     1.241174880     1.900928170 
C19 C    -1.559791300     1.261125590     1.932709680 
C20 C    -1.351396730     1.256617410     1.760491780 
C21 C    -1.333057580     1.231925260     1.552776070 
N1 N    -1.390267240     1.148401370     0.961051280 
N2 N    -1.523388150     1.186136330     1.314078740 
N3 N    -1.577307500     1.287349410     2.151611090 
O1 O    -1.136660260     1.184476500     1.132355640 
O2 O    -1.405289110     1.304790980     2.172623310 
O3 O    -1.763297690     1.290309520     2.301039430 
H1 H     1.036391590     0.836133840     0.006783150 
H2 H     1.011056860     0.858174300     0.327849780 
H3 H     0.809182670     0.825874600     0.272563390 
H4 H     0.665368250     0.862483900    -0.098415620 
H5 H     0.866035660     0.894532960    -0.044093870 
H6 H     0.674834340     0.901629080     0.447095120 
H7 H     0.473972030     0.869583750     0.392529700 
H8 H     0.334552250     0.905523880     0.018190030 
H9 H     0.535476890     0.937559420     0.072745730 
H10 H     0.343802130     0.944630900     0.564321520 
H11 H     0.142510050     0.912679420     0.509034910 
H12 H     0.004600340     0.948740570     0.134401460 
H13 H     0.205853970     0.980680700     0.190025910 
H14 H     0.013219090     0.987672260     0.681446570 
H15 H    -0.188600830     0.955863360     0.624598540 
H16 H    -0.324169870     0.992161450     0.249657280 
H17 H    -0.122613610     1.023966620     0.307409730 
H18 H    -0.317076100     1.030769630     0.798431200 
H19 H    -0.519346690     0.999143350     0.738886900 
H20 H    -0.651595540     1.035792310     0.363696910 
H21 H    -0.449962450     1.067436020     0.424980710 
H22 H    -0.647480460     1.073869920     0.915345970 
H23 H    -0.849970620     1.042468050     0.851435550 
H24 H    -0.977525380     1.079566020     0.476207660 
H25 H    -0.776335360     1.111052230     0.543063830 
H26 H    -0.980693650     1.116953850     1.032899520 
H27 H    -1.183170910     1.085742040     0.959882430 
H28 H    -1.305429930     1.122806280     0.588197560 
H29 H    -1.106414280     1.154743640     0.659293880 
H30 H    -1.555061140     1.140313600     0.968619160 
H31 H    -1.678925070     1.175529530     1.297783430 
H32 H    -1.884851900     1.200862550     1.667721470 
H33 H    -1.912368370     1.245279820     2.037868070 
H34 H    -1.205027180     1.272572310     1.791192410 
H35 H    -1.172921420     1.228083730     1.417504210 

#END
data_-156.110_gel25_14_4649_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 70.6657
_cell_length_b 4.1525
_cell_length_c 18.9807
_cell_angle_alpha 90.0
_cell_angle_beta 23.1061
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.685703750     1.054432850     0.505982370 
C2 C     0.715831520     1.153462770     0.466757190 
C3 C     0.768024550     1.237090330     0.269213590 
C4 C     0.798464660     1.336822560     0.228564450 
C5 C     0.850634810     1.420542830     0.031097560 
C6 C     0.880977130     1.521389190    -0.009193560 
C7 C     0.933164450     1.605048380    -0.206617910 
C8 C     0.963363480     1.707633700    -0.246406160 
C9 C     1.015596220     1.790659010    -0.443847130 
C10 C     1.045611590     1.895535900    -0.483000280 
C11 C     1.097926130     1.976828460    -0.680570740 
C12 C     1.127730410     2.084455810    -0.719002180 
C13 C     1.180186840     2.161067260    -0.917013780 
C14 C     1.209253070     2.269300300    -0.952242260 
C15 C     1.295850850     2.201292870    -1.226127210 
C16 C     1.386297900     2.186855970    -1.532622540 
C17 C     1.427908310     2.293587580    -1.710532320 
C18 C     1.473346000     2.210483750    -1.842405190 
C19 C     1.477485430     2.018590210    -1.796791440 
C20 C     1.436859540     1.910431000    -1.621834130 
C21 C     1.391233940     1.993312720    -1.489215200 
N1 N     1.259633830     2.338694760    -1.140735940 
N2 N     1.341904560     2.281665130    -1.408081100 
N3 N     1.525579650     1.929167470    -1.936069210 
O1 O     1.288377150     2.028957220    -1.149792930 
O2 O     1.528102260     1.739476880    -1.895384070 
O3 O     1.560517120     2.049485090    -2.085333830 
H1 H     0.648626860     0.996508200     0.647849390 
H2 H     0.684346400     1.247973100     0.471547200 
H3 H     0.701050670     0.842241120     0.427611720 
H4 H     0.715700860     0.958511460     0.506165210 
H5 H     0.699028400     1.361174630     0.550173430 
H6 H     0.768195540     1.432073410     0.229594860 
H7 H     0.784886010     1.029256920     0.185606760 
H8 H     0.798273530     1.141808300     0.268230220 
H9 H     0.781567630     1.544579610     0.312258720 
H10 H     0.850831170     1.615085940    -0.008699120 
H11 H     0.867585310     1.212590620    -0.052620340 
H12 H     0.880747890     1.326993120     0.030747050 
H13 H     0.864018580     1.729460170     0.074502550 
H14 H     0.933400440     1.798674580    -0.246767940 
H15 H     0.950198180     1.396621190    -0.290314430 
H16 H     0.963043290     1.514340020    -0.205898220 
H17 H     0.946350720     1.916439520    -0.162889000 
H18 H     1.015935130     1.982866180    -0.484679970 
H19 H     1.032702680     1.581333260    -0.527320370 
H20 H     1.045116660     1.703928060    -0.441514170 
H21 H     1.028584030     2.105672810    -0.399985180 
H22 H     1.098484820     2.166996310    -0.722612150 
H23 H     1.115086370     1.766030360    -0.763497970 
H24 H     1.126892210     1.895212770    -0.675837370 
H25 H     1.110749380     2.296855050    -0.636975420 
H26 H     1.181548410     2.349433470    -0.962123240 
H27 H     1.197604980     1.947641080    -0.998929220 
H28 H     1.208739600     2.080735650    -0.910440720 
H29 H     1.193449410     2.485891460    -0.874872460 
H30 H     1.267200360     2.479911160    -1.208288120 
H31 H     1.343914530     2.426374320    -1.457512860 
H32 H     1.424348710     2.443101050    -1.744928280 
H33 H     1.505570570     2.290763460    -1.979490710 
H34 H     1.441434280     1.761800000    -1.591241050 
H35 H     1.359369890     1.911664880    -1.352969590 

#END
data_-156.102_gel25_18_1435_final 
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 57.9251
_cell_length_b 9.2557
_cell_length_c 4.129
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.665801180     0.430722580    -0.236648930 
C2 C     0.648801540     0.553025180    -0.308952000 
C3 C     0.623978150     0.500153560    -0.354951610 
C4 C     0.606827280     0.621681750    -0.427060120 
C5 C     0.582010910     0.568826470    -0.472913750 
C6 C     0.564867410     0.690554510    -0.543802930 
C7 C     0.540044050     0.637885590    -0.589879600 
C8 C     0.522908380     0.759873900    -0.658862140 
C9 C     0.498082990     0.707396580    -0.705788570 
C10 C     0.480955560     0.829706030    -0.772260730 
C11 C     0.456146270     0.777318910    -0.821117370 
C12 C     0.439024830     0.899992530    -0.884591590 
C13 C     0.414298490     0.847169720    -0.938009500 
C14 C     0.397466720     0.971575890    -0.999754410 
C15 C     0.355601460     0.997292450    -0.925340210 
C16 C     0.312296620     0.988692250    -0.923192020 
C17 C     0.293228580     0.908921090    -1.035452940 
C18 C     0.270963070     0.948774890    -0.955086710 
C19 C     0.267601830     1.069631770    -0.760317740 
C20 C     0.286190070     1.150044000    -0.646601750 
C21 C     0.308543480     1.110401570    -0.726621910 
N1 N     0.373823500     0.923758250    -1.056776500 
N2 N     0.334148980     0.941065250    -1.015746400 
N3 N     0.244024540     1.112640160    -0.674423760 
O1 O     0.358000020     1.100451910    -0.745455870 
O2 O     0.241642790     1.208523810    -0.472496670 
O3 O     0.228044420     1.050108970    -0.809861260 
H1 H     0.683366750     0.471462610    -0.204523310 
H2 H     0.660974470     0.373088730    -0.015357260 
H3 H     0.666125340     0.351854910    -0.434058920 
H4 H     0.654315550     0.610959260    -0.527278990 
H5 H     0.649243220     0.632236510    -0.111584720 
H6 H     0.618446830     0.442060710    -0.136618970 
H7 H     0.623514930     0.420921790    -0.552596110 
H8 H     0.612368570     0.679737460    -0.645338800 
H9 H     0.607308710     0.700854390    -0.229344230 
H10 H     0.576483610     0.510498790    -0.254927390 
H11 H     0.581510110     0.489925410    -0.671139990 
H12 H     0.570403900     0.748973580    -0.761608050 
H13 H     0.565368750     0.769373330    -0.345390510 
H14 H     0.534531210     0.579019680    -0.372545290 
H15 H     0.539517530     0.559505350    -0.789121250 
H16 H     0.528446230     0.818948480    -0.875758230 
H17 H     0.523415720     0.838069140    -0.459214450 
H18 H     0.492574520     0.647691370    -0.489584520 
H19 H     0.497545950     0.629828440    -0.906590430 
H20 H     0.486511040     0.889776600    -0.987655560 
H21 H     0.481436230     0.906946210    -0.570732940 
H22 H     0.450612790     0.716411880    -0.606756490 
H23 H     0.455620830     0.701024840    -1.024244490 
H24 H     0.444647810     0.961446880    -1.097577180 
H25 H     0.439427640     0.975795010    -0.680197450 
H26 H     0.408479100     0.785088620    -0.727038880 
H27 H     0.413715220     0.774244830    -1.146443700 
H28 H     0.402932340     1.032451490    -1.212724750 
H29 H     0.397241200     1.046015010    -0.794126000 
H30 H     0.371169480     0.838928580    -1.204588630 
H31 H     0.334172530     0.855256210    -1.166141540 
H32 H     0.296006970     0.814839180    -1.187252910 
H33 H     0.256179090     0.888475280    -1.039820710 
H34 H     0.282934040     1.243274070    -0.495793110 
H35 H     0.323145720     1.171457740    -0.640595030 

#END
data_-155.980_gel25_2_4208_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 28.1099
_cell_length_b 4.3921
_cell_length_c 27.011
_cell_angle_alpha 101.9495
_cell_angle_beta 151.0879
_cell_angle_gamma 99.3759
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.457421230     0.523189740     0.160444880 
C2 C     0.591386300     0.894019480     0.263812910 
C3 C     0.557788770     0.873825260     0.177804810 
C4 C     0.691066880     1.243672170     0.280180440 
C5 C     0.657467440     1.223575420     0.194196070 
C6 C     0.790817730     1.594706210     0.296766930 
C7 C     0.757423320     1.574987300     0.210966750 
C8 C     0.890837950     1.948011950     0.313784700 
C9 C     0.857711120     1.928239240     0.228190030 
C10 C     0.991190760     2.303713850     0.331308640 
C11 C     0.958327660     2.282799510     0.245856230 
C12 C     1.091868340     2.661172730     0.349309110 
C13 C     1.058978370     2.635608380     0.263590430 
C14 C     1.193873940     3.017905690     0.369166750 
C15 C     1.237216310     2.988889100     0.320357200 
C16 C     1.243989920     2.934212580     0.232476870 
C17 C     1.181930020     2.894622990     0.130052080 
C18 C     1.226496520     2.879073040     0.125097480 
C19 C     1.334302110     2.903283720     0.223365640 
C20 C     1.397160970     2.942570140     0.325526040 
C21 C     1.352776510     2.958357780     0.330851460 
N1 N     1.165593480     2.996509400     0.290036950 
N2 N     1.192696470     2.947338280     0.229938650 
N3 N     1.381991230     2.886424730     0.218602350 
O1 O     1.331117640     3.019648750     0.417542300 
O2 O     1.476548320     2.905935440     0.305904070 
O3 O     1.324388830     2.853640400     0.127408300 
H1 H     0.484448820     0.545839240     0.224705400 
H2 H     0.383083400     0.548957300     0.091968310 
H3 H     0.400026460     0.185487930     0.083407300 
H4 H     0.665368520     0.866909980     0.333458680 
H5 H     0.648714540     1.228030540     0.342212880 
H6 H     0.483661790     0.900629110     0.107974160 
H7 H     0.500478680     0.539705350     0.099359700 
H8 H     0.765147590     1.216748320     0.349985560 
H9 H     0.748303440     1.577577470     0.358588200 
H10 H     0.583144810     1.249515810     0.124136460 
H11 H     0.600552240     0.890152240     0.116047360 
H12 H     0.865206400     1.569068810     0.366929150 
H13 H     0.847635390     1.928036140     0.374829680 
H14 H     0.682635890     1.599011170     0.140387120 
H15 H     0.701121930     1.242396420     0.133330490 
H16 H     0.965771710     1.924671930     0.384603590 
H17 H     0.946931840     2.280505640     0.391200880 
H18 H     0.782219340     1.949307550     0.156777200 
H19 H     0.802349050     1.596785600     0.151391530 
H20 H     1.066933030     2.283851640     0.403144010 
H21 H     1.046196140     2.635132290     0.407687350 
H22 H     0.881865290     2.299672550     0.173212410 
H23 H     0.904412770     1.953044070     0.170407340 
H24 H     1.168680280     2.646101030     0.422608630 
H25 H     1.145251460     2.991220870     0.424075680 
H26 H     0.981857640     2.648883860     0.189422660 
H27 H     1.008856150     2.311428400     0.191580990 
H28 H     1.270208270     3.002276760     0.441668020 
H29 H     1.246152410     3.348968290     0.441694670 
H30 H     1.088537180     2.970204540     0.208787750 
H31 H     1.113920920     2.924235740     0.152851660 
H32 H     1.097914140     2.875888270     0.053815440 
H33 H     1.179674260     2.848548600     0.046951630 
H34 H     1.480630220     2.960575420     0.400184400 
H35 H     1.400320830     2.988797130     0.409307500 

#END
data_-155.929_gel25_2_4687_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.8905
_cell_length_b 26.6217
_cell_length_c 26.4495
_cell_angle_alpha 170.4449
_cell_angle_beta 89.7672
_cell_angle_gamma 96.1879
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.543209840     0.476537700     0.274364670 
C2 C     0.409020970     0.351145960     0.179264780 
C3 C     0.442312150     0.512005100     0.392770940 
C4 C     0.308814690     0.388618010     0.299984220 
C5 C     0.342110190     0.549560670     0.513548290 
C6 C     0.208562550     0.427084380     0.421549820 
C7 C     0.241650150     0.587617700     0.634724730 
C8 C     0.108072440     0.466651020     0.544054030 
C9 C     0.140878500     0.626123990     0.756229420 
C10 C     0.007280870     0.507183250     0.667350310 
C11 C     0.039789340     0.664555470     0.877544400 
C12 C    -0.093815430     0.548079860     0.790858800 
C13 C    -0.061364240     0.701032970     0.996869880 
C14 C    -0.196294560     0.582477540     0.907331200 
C15 C    -0.238667240     0.463093800     0.880219740 
C16 C    -0.244969350     0.466828300     0.978768680 
C17 C    -0.183159910     0.711332510     1.263866130 
C18 C    -0.226701660     0.562332510     1.164389160 
C19 C    -0.333215380     0.164632070     0.775998010 
C20 C    -0.395804090    -0.082411480     0.489425240 
C21 C    -0.352445040     0.065927880     0.588052260 
N1 N    -0.168525780     0.719567110     1.095476760 
N2 N    -0.194765450     0.640957360     1.104157170 
N3 N    -0.379809740     0.004499730     0.668317210 
O1 O    -0.330909330     0.115553040     0.529195680 
O2 O    -0.469444390    -0.348274970     0.322673190 
O3 O    -0.326284410     0.233166160     0.930699380 
H1 H     0.516406280     0.358190760     0.118608070 
H2 H     0.621306660     0.792607030     0.584950590 
H3 H     0.596793480     0.377805260     0.195313740 
H4 H     0.331312680     0.033720460    -0.134204000 
H5 H     0.355482060     0.445065460     0.252068780 
H6 H     0.520165110     0.829730210     0.706579960 
H7 H     0.495828600     0.417960490     0.319905030 
H8 H     0.231008490     0.070935150    -0.013803220 
H9 H     0.255372220     0.482702350     0.372853790 
H10 H     0.420151590     0.867212000     0.827317180 
H11 H     0.395224150     0.454749600     0.440013220 
H12 H     0.130458420     0.109446530     0.107757710 
H13 H     0.155549010     0.522176950     0.495355200 
H14 H     0.320142140     0.905209280     0.948489890 
H15 H     0.294135610     0.491311940     0.559794140 
H16 H     0.029441970     0.149091140     0.230227340 
H17 H     0.055801340     0.563693020     0.619734420 
H18 H     0.220051240     0.943614080     1.070023200 
H19 H     0.192401220     0.527342450     0.678921110 
H20 H    -0.072127980     0.189771620     0.353462430 
H21 H    -0.043872260     0.607402940     0.746161750 
H22 H     0.119895870     0.981856690     1.191411480 
H23 H     0.089829510     0.561850610     0.796404720 
H24 H    -0.174247690     0.230948170     0.476854370 
H25 H    -0.143300230     0.653332810     0.874700230 
H26 H     0.019344560     1.018070700     1.311340810 
H27 H    -0.015193010     0.589283570     0.907025380 
H28 H    -0.276246850     0.266967610     0.595271580 
H29 H    -0.244640600     0.694191800     0.998776090 
H30 H    -0.092823680     1.005056610     1.385325130 
H31 H    -0.117398780     0.931203910     1.392874480 
H32 H    -0.100154080     1.021094700     1.566025930 
H33 H    -0.180057710     0.746933080     1.380486870 
H34 H    -0.478258210    -0.389793050     0.190681160 
H35 H    -0.399798240    -0.121269770     0.369768370 

#END
data_-155.897_gel25_33_258_final 
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 58.3544
_cell_length_b 4.1437
_cell_length_c 8.8676
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.925559730     0.341638600     0.409490120 
C2 C     0.903623530     0.379727200     0.502255990 
C3 C     0.881807140     0.330951990     0.409160510 
C4 C     0.859763260     0.368194010     0.500936990 
C5 C     0.837954950     0.319304740     0.407878290 
C6 C     0.815927840     0.355436680     0.499949560 
C7 C     0.794102160     0.306776950     0.407052580 
C8 C     0.772099960     0.341150220     0.499526810 
C9 C     0.750252150     0.293341570     0.406761540 
C10 C     0.728281650     0.325388040     0.499741610 
C11 C     0.706416890     0.279511330     0.406959480 
C12 C     0.684481420     0.308762370     0.500518520 
C13 C     0.662644890     0.267468330     0.407111090 
C14 C     0.640936540     0.296365670     0.502958770 
C15 C     0.600246490     0.417180600     0.460268140 
C16 C     0.559680200     0.490532250     0.372732270 
C17 C     0.544310380     0.412054200     0.256093820 
C18 C     0.521914830     0.520229410     0.259147790 
C19 C     0.514691510     0.709068430     0.379869010 
C20 C     0.529584260     0.789526280     0.496373300 
C21 C     0.552053960     0.681451050     0.493724460 
N1 N     0.619860530     0.263155280     0.415943020 
N2 N     0.581948570     0.371626050     0.360763550 
N3 N     0.490961880     0.824999090     0.383749910 
O1 O     0.598958240     0.575151190     0.575741110 
O2 O     0.486226190     1.039676740     0.473550150 
O3 O     0.477222390     0.700292720     0.296786120 
H1 H     0.940857010     0.377237550     0.478681040 
H2 H     0.926615620     0.100658700     0.359473100 
H3 H     0.926141400     0.516958580     0.317273240 
H4 H     0.903243520     0.620191690     0.553796270 
H5 H     0.903745380     0.207059580     0.595951570 
H6 H     0.882177410     0.090392380     0.357435360 
H7 H     0.881661850     0.503811150     0.315393540 
H8 H     0.859404630     0.608727190     0.552643280 
H9 H     0.859929060     0.195314500     0.594676400 
H10 H     0.838333350     0.079044500     0.355899530 
H11 H     0.837752520     0.492666930     0.314348310 
H12 H     0.815557020     0.595571250     0.552046110 
H13 H     0.816136820     0.181880130     0.593410350 
H14 H     0.794506260     0.067083890     0.354509990 
H15 H     0.793839670     0.481138090     0.313938740 
H16 H     0.771717340     0.580546300     0.552346040 
H17 H     0.772357910     0.166296580     0.592453930 
H18 H     0.750677570     0.054581940     0.353305030 
H19 H     0.749924070     0.469336220     0.314342000 
H20 H     0.727897460     0.563597950     0.553690150 
H21 H     0.728580790     0.148440190     0.591797360 
H22 H     0.706840240     0.042201140     0.352132610 
H23 H     0.706014080     0.458044010     0.315679270 
H24 H     0.684140130     0.545155270     0.556121850 
H25 H     0.684807740     0.128501950     0.591209010 
H26 H     0.662797700     0.032238410     0.350449320 
H27 H     0.661973860     0.451607490     0.318769720 
H28 H     0.640471300     0.532104250     0.557748060 
H29 H     0.640746960     0.112553970     0.591430930 
H30 H     0.620280500     0.134670210     0.319688580 
H31 H     0.584924100     0.236161440     0.268376180 
H32 H     0.550087920     0.264719970     0.162375510 
H33 H     0.509950340     0.461765620     0.170273000 
H34 H     0.523383430     0.936617530     0.588369410 
H35 H     0.563822440     0.741462680     0.583056030 

#END
data_-155.856_gel25_33_2072_final 
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 58.3574
_cell_length_b 4.1437
_cell_length_c 8.867
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.425544890     0.342413570     0.085634150 
C2 C     0.403609510     0.380382430     0.178414890 
C3 C     0.381794550     0.331719790     0.085295810 
C4 C     0.359751480     0.368843270     0.177086820 
C5 C     0.337944590     0.320066530     0.084004490 
C6 C     0.315918310     0.356079600     0.176090010 
C7 C     0.294094050     0.307532180     0.083169500 
C8 C     0.272092670     0.341786090     0.175657530 
C9 C     0.250246280     0.294089580     0.082868960 
C10 C     0.228276590     0.326016090     0.175862250 
C11 C     0.206413260     0.280251520     0.083057330 
C12 C     0.184478600     0.309381890     0.176628880 
C13 C     0.162643510     0.268200740     0.083199860 
C14 C     0.140935940     0.296974610     0.179060180 
C15 C     0.100244710     0.417690900     0.136439820 
C16 C     0.059678150     0.491052210     0.048945850 
C17 C     0.044300030     0.412337720    -0.067615240 
C18 C     0.021902220     0.520363080    -0.064489930 
C19 C     0.014684970     0.709288460     0.056225680 
C20 C     0.029585950     0.789979310     0.172654180 
C21 C     0.052057940     0.682054920     0.169933680 
N1 N     0.119861290     0.263869220     0.092025650 
N2 N     0.081948250     0.372284950     0.036908300 
N3 N    -0.009047040     0.825061050     0.060181890 
O1 O     0.098953320     0.575377570     0.252004800 
O2 O    -0.013777300     1.039959960     0.149884600 
O3 O    -0.022793820     0.700009810    -0.026625560 
H1 H     0.440841160     0.377928700     0.154842310 
H2 H     0.426601090     0.101498110     0.035547760 
H3 H     0.426126670     0.517847150    -0.006542350 
H4 H     0.403229140     0.620780710     0.230024610 
H5 H     0.403731200     0.207599480     0.272071010 
H6 H     0.382165170     0.091226600     0.033501160 
H7 H     0.381649400     0.504694360    -0.008431680 
H8 H     0.359392490     0.609310040     0.228862590 
H9 H     0.359917130     0.195848380     0.270786730 
H10 H     0.338323350     0.079873050     0.031956300 
H11 H     0.337742300     0.493543820    -0.009485850 
H12 H     0.315547130     0.596147270     0.228255970 
H13 H     0.316127140     0.182408030     0.269511120 
H14 H     0.294498510     0.067906570     0.030557590 
H15 H     0.293831720     0.482007880    -0.009904420 
H16 H     0.271709690     0.581114380     0.228546020 
H17 H     0.272350470     0.166818110     0.268544570 
H18 H     0.250672060     0.055398540     0.029343310 
H19 H     0.249918350     0.470197920    -0.009510160 
H20 H     0.227892040     0.564156790     0.229879820 
H21 H     0.228575600     0.148955010     0.267877280 
H22 H     0.206836980     0.043011620     0.028161610 
H23 H     0.206010600     0.458896420    -0.008181690 
H24 H     0.184136950     0.545703560     0.232300900 
H25 H     0.184804790     0.129009980     0.267277660 
H26 H     0.162796690     0.033043330     0.026469630 
H27 H     0.161972620     0.452448380    -0.005098580 
H28 H     0.140470340     0.532642960     0.233917880 
H29 H     0.140746250     0.113054120     0.267489400 
H30 H     0.120283840     0.135617580    -0.004303650 
H31 H     0.084926420     0.237057140    -0.055557940 
H32 H     0.050072880     0.264937610    -0.161329750 
H33 H     0.009931380     0.461717400    -0.153304990 
H34 H     0.023389670     0.937131620     0.264648270 
H35 H     0.063832780     0.742247600     0.259206030 

#END
data_-155.805_gel25_18_2115_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 1/2-x,1/2+y,-z
4 -x,-y,+z
_cell_length_a 9.4636
_cell_length_b 55.6184
_cell_length_c 4.1681
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.928448710     0.832158640     0.343219240 
C2 C     1.049930820     0.849195920     0.426520200 
C3 C     0.999775400     0.874380830     0.521194800 
C4 C     1.120481700     0.891560470     0.605333450 
C5 C     1.070332290     0.916733890     0.700098030 
C6 C     1.191144960     0.933864880     0.785326090 
C7 C     1.141190600     0.959050320     0.880002420 
C8 C     1.262118840     0.976109200     0.966938900 
C9 C     1.212409860     1.001322420     1.060949900 
C10 C     1.333469280     1.018288510     1.150141210 
C11 C     1.283986850     1.043548840     1.242395370 
C12 C     1.405183940     1.060407920     1.334296620 
C13 C     1.355615320     1.085744020     1.421900890 
C14 C     1.478388640     1.102259400     1.514121600 
C15 C     1.492555810     1.146006650     1.440679470 
C16 C     1.469529950     1.190952980     1.430046870 
C17 C     1.384358030     1.210101140     1.536280960 
C18 C     1.412514520     1.233470010     1.443589380 
C19 C     1.526974650     1.237870400     1.242469500 
C20 C     1.612572910     1.219224950     1.134613560 
C21 C     1.584690710     1.195767490     1.227093240 
N1 N     1.434012430     1.126653570     1.593608330 
N2 N     1.433668490     1.167951440     1.534847390 
N3 N     1.557362900     1.262616660     1.142856450 
O1 O     1.587334200     1.144146120     1.244675300 
O2 O     1.646436150     1.265652200     0.933326490 
O3 O     1.491776950     1.278852110     1.275116350 
H1 H     0.967179570     0.814318730     0.276990480 
H2 H     0.856560420     0.829998310     0.546843500 
H3 H     0.866506030     0.839069630     0.141595820 
H4 H     1.121964360     0.850615040     0.221356240 
H5 H     1.112283290     0.841568200     0.623504120 
H6 H     0.927586600     0.872979240     0.726416160 
H7 H     0.937420900     0.882037910     0.324094150 
H8 H     1.192631800     0.892951360     0.400085130 
H9 H     1.182775830     0.883884630     0.802364080 
H10 H     0.997942090     0.915342140     0.904911540 
H11 H     1.008334710     0.924441830     0.502833130 
H12 H     1.263611270     0.935241250     0.580645800 
H13 H     1.253049960     0.926151180     0.982722510 
H14 H     1.068329200     0.957671590     1.083972520 
H15 H     1.079765500     0.966810340     0.682185700 
H16 H     1.335152690     0.977448250     0.763269310 
H17 H     1.323334580     0.968355620     1.165165770 
H18 H     1.138819990     0.999984680     1.263617650 
H19 H     1.151878650     1.009135300     0.862110750 
H20 H     1.407358420     1.019552380     0.948016440 
H21 H     1.393626700     1.010507710     1.349850650 
H22 H     1.209366870     1.042306330     1.443194330 
H23 H     1.224852040     1.051414440     1.041886010 
H24 H     1.480242420     1.061516650     1.134336040 
H25 H     1.463741910     1.052620180     1.536501980 
H26 H     1.280076920     1.084890470     1.621095040 
H27 H     1.300104350     1.093804090     1.218256680 
H28 H     1.552872260     1.103520130     1.314946340 
H29 H     1.535481460     1.095031060     1.720812910 
H30 H     1.355766210     1.128890740     1.754333730 
H31 H     1.355555230     1.167401650     1.699154600 
H32 H     1.295305530     1.206507350     1.693028770 
H33 H     1.347899900     1.248326090     1.523383900 
H34 H     1.700591060     1.223307060     0.978658180 
H35 H     1.649928930     1.181104880     1.145824810 

#END
data_-155.523_gel25_14_1148_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 30.6217
_cell_length_b 4.2541
_cell_length_c 18.3067
_cell_angle_alpha 90.0
_cell_angle_beta 65.383
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.717538630     0.217056880     0.618811230 
C2 C     0.681010580     0.167282170     0.705610160 
C3 C     0.630847280     0.082962700     0.712480080 
C4 C     0.594041010     0.032333630     0.799065650 
C5 C     0.543899780    -0.052080140     0.805926530 
C6 C     0.507180050    -0.103786180     0.892532060 
C7 C     0.457012530    -0.188073280     0.899508400 
C8 C     0.420420970    -0.241474080     0.986123410 
C9 C     0.370199580    -0.325052690     0.993248380 
C10 C     0.333772790    -0.380692290     1.079867640 
C11 C     0.283468040    -0.462487890     1.087131040 
C12 C     0.247230630    -0.520818590     1.173750450 
C13 C     0.196813540    -0.598042000     1.180959100 
C14 C     0.161233770    -0.656644900     1.267989460 
C15 C     0.074238740    -0.560806500     1.329833180 
C16 C    -0.015039480    -0.529112010     1.374474050 
C17 C    -0.052979270    -0.637506890     1.356808830 
C18 C    -0.099411110    -0.532665810     1.400067130 
C19 C    -0.108261380    -0.317038430     1.461773430 
C20 C    -0.071320640    -0.206778780     1.480282550 
C21 C    -0.024713560    -0.311409570     1.437048680 
N1 N     0.112677500    -0.725693040     1.276583700 
N2 N     0.030671210    -0.646786420     1.327895280 
N3 N    -0.157427950    -0.204507120     1.507852850 
O1 O     0.077895720    -0.361564940     1.374712480 
O2 O    -0.164142010    -0.014989550     1.561900120 
O3 O    -0.188999660    -0.306652520     1.489590650 
H1 H     0.753015180     0.276507710     0.615647670 
H2 H     0.721338360     0.004907120     0.582852920 
H3 H     0.706355370     0.407924340     0.590312670 
H4 H     0.678698070     0.380473980     0.740694090 
H5 H     0.693653000    -0.019458240     0.733334970 
H6 H     0.633126840    -0.130299710     0.677337450 
H7 H     0.618147330     0.269835870     0.684787930 
H8 H     0.591783610     0.245608830     0.834174100 
H9 H     0.606779850    -0.154493610     0.826701310 
H10 H     0.546166150    -0.264971910     0.770681130 
H11 H     0.531094190     0.135046390     0.778481320 
H12 H     0.504942040     0.108978310     0.927801420 
H13 H     0.519997530    -0.291060330     0.919924370 
H14 H     0.459267100    -0.400212560     0.864012600 
H15 H     0.444098570    -0.000278290     0.872416390 
H16 H     0.418240350    -0.029625030     1.021667480 
H17 H     0.433322080    -0.429700160     1.013122370 
H18 H     0.372394340    -0.536016530     0.957391330 
H19 H     0.357174440    -0.136075630     0.966669140 
H20 H     0.331716170    -0.170256380     1.115802770 
H21 H     0.346732850    -0.570560200     1.106309300 
H22 H     0.285504190    -0.671738710     1.050808610 
H23 H     0.270329370    -0.271612570     1.061314240 
H24 H     0.245447470    -0.312399790     1.210156640 
H25 H     0.260209590    -0.713394560     1.199397820 
H26 H     0.198101810    -0.805626570     1.144599130 
H27 H     0.183255580    -0.403373200     1.157218900 
H28 H     0.159150420    -0.448989340     1.304298740 
H29 H     0.173084920    -0.853477880     1.293657630 
H30 H     0.108266560    -0.888750580     1.240405740 
H31 H     0.031795330    -0.814783840     1.288307230 
H32 H    -0.045755320    -0.805608730     1.308584460 
H33 H    -0.128847250    -0.613976380     1.387077850 
H34 H    -0.079513250    -0.039397180     1.528614620 
H35 H     0.004338050    -0.228481940     1.450586780 

#END
data_-155.032_gel25_2_3843_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.6636
_cell_length_b 29.2121
_cell_length_c 11.1232
_cell_angle_alpha 105.5956
_cell_angle_beta 113.3584
_cell_angle_gamma 54.8054
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.350521790     0.350449330     0.787789800 
C2 C     0.660673560     0.298539250     0.738849710 
C3 C     0.539010900     0.260038150     0.642306810 
C4 C     0.847150800     0.208007660     0.592634680 
C5 C     0.725470950     0.169532590     0.496083990 
C6 C     1.033586810     0.117628180     0.446129020 
C7 C     0.912437630     0.079091590     0.349614770 
C8 C     1.220389530     0.027385230     0.299199570 
C9 C     1.100045160    -0.011277710     0.202909100 
C10 C     1.407728760    -0.062723840     0.151878140 
C11 C     1.288405260    -0.101594910     0.056171040 
C12 C     1.595720260    -0.152733960     0.004387410 
C13 C     1.477294670    -0.191938890    -0.089774520 
C14 C     1.788187720    -0.242638010    -0.140702090 
C15 C     1.684765590    -0.319625860    -0.180541700 
C16 C     1.532339630    -0.394291000    -0.263200800 
C17 C     1.368362090    -0.416630350    -0.377199120 
C18 C     1.328365730    -0.459177770    -0.370837780 
C19 C     1.453183630    -0.479822370    -0.249436760 
C20 C     1.616124930    -0.458381720    -0.135517620 
C21 C     1.656781020    -0.415721690    -0.141503950 
N1 N     1.683798090    -0.281164110    -0.229058540 
N2 N     1.561744140    -0.351461050    -0.278396510 
N3 N     1.411230140    -0.524914550    -0.241940090 
O1 O     1.786330140    -0.325586940    -0.063685070 
O2 O     1.538963720    -0.544035830    -0.134668270 
O3 O     1.250509850    -0.540875710    -0.343560430 
H1 H     0.444693120     0.377207150     0.856351990 
H2 H     0.119308680     0.375707680     0.706208040 
H3 H     0.244818370     0.338608090     0.838226370 
H4 H     0.891792210     0.274694700     0.822610340 
H5 H     0.767674730     0.311569240     0.691726500 
H6 H     0.307502190     0.283876220     0.558463940 
H7 H     0.432062520     0.246944080     0.689410030 
H8 H     1.078555020     0.184196820     0.676504600 
H9 H     0.953940200     0.221147200     0.545588400 
H10 H     0.493549660     0.193368150     0.412340490 
H11 H     0.619525750     0.156267220     0.543193030 
H12 H     1.265655980     0.093816330     0.529867660 
H13 H     1.139260080     0.130926670     0.398969690 
H14 H     0.679515400     0.102946230     0.266084210 
H15 H     0.808133520     0.065599190     0.396902980 
H16 H     1.453641790     0.003594070     0.382729990 
H17 H     1.324074840     0.040917710     0.251714160 
H18 H     0.865597970     0.012564180     0.119662480 
H19 H     0.998308340    -0.025073630     0.250597530 
H20 H     1.642738510    -0.086444540     0.235127250 
H21 H     1.508352570    -0.048892360     0.103742480 
H22 H     1.051848250    -0.077847710    -0.026743760 
H23 H     1.190662600    -0.115807400     0.104575690 
H24 H     1.833064180    -0.176249920     0.087344770 
H25 H     1.691697600    -0.138509240    -0.044898670 
H26 H     1.239174450    -0.168890270    -0.173067330 
H27 H     1.389713100    -0.207299230    -0.040078630 
H28 H     2.024054970    -0.266330670    -0.058447690 
H29 H     1.880035810    -0.229108270    -0.193067360 
H30 H     1.597836870    -0.277432240    -0.326341130 
H31 H     1.484042110    -0.342986860    -0.372175730 
H32 H     1.271756630    -0.400278860    -0.471457080 
H33 H     1.202826160    -0.476669900    -0.457626780 
H34 H     1.709926580    -0.475434440    -0.042913380 
H35 H     1.782433570    -0.398624080    -0.054219280 

#END
data_-154.485_gel25_4_2560_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 6.7228
_cell_length_b 46.8091
_cell_length_c 4.1651
_cell_angle_alpha 90.0
_cell_angle_beta 54.7734
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.013293320     0.861262260     0.351237690 
C2 C     0.759649690     0.872279620     0.499502260 
C3 C     0.757482830     0.903995210     0.412013560 
C4 C     0.504631090     0.915225380     0.558757840 
C5 C     0.502494500     0.946927830     0.471149450 
C6 C     0.249649800     0.958097790     0.616786770 
C7 C     0.247154580     0.989800430     0.529591660 
C8 C    -0.005609910     1.000884110     0.673431750 
C9 C    -0.008607040     1.032600460     0.587359670 
C10 C    -0.261239020     1.043574360     0.728804250 
C11 C    -0.264788470     1.075325920     0.644997040 
C12 C    -0.517243870     1.086174240     0.783548000 
C13 C    -0.520975960     1.118010300     0.704574850 
C14 C    -0.774827230     1.128367930     0.843988440 
C15 C    -0.955658600     1.176020950     1.075947050 
C16 C    -1.076864760     1.227712120     1.196641950 
C17 C    -1.006502400     1.255048350     1.025574520 
C18 C    -1.140053120     1.278969090     1.232362080 
C19 C    -1.346511310     1.275672060     1.614625440 
C20 C    -1.419446410     1.248863190     1.789504720 
C21 C    -1.286019750     1.224824450     1.583051480 
N1 N    -0.783931630     1.158788440     0.777770900 
N2 N    -0.931885080     1.204749830     0.967626350 
N3 N    -1.488900290     1.300962280     1.835911300 
O1 O    -1.114043330     1.167005410     1.401131360 
O2 O    -1.657386770     1.297753090     2.182286580 
O3 O    -1.430991940     1.323878980     1.661311180 
H1 H     1.009637320     0.838581770     0.417042440 
H2 H     1.140291770     0.863952520     0.032803650 
H3 H     1.087688120     0.872906960     0.487609560 
H4 H     0.634894840     0.868747210     0.817303660 
H5 H     0.686941560     0.859798260     0.366106120 
H6 H     0.882431600     0.907557780     0.093984070 
H7 H     0.830093510     0.916509450     0.545620360 
H8 H     0.379780950     0.911653390     0.876723370 
H9 H     0.432180770     0.902694120     0.425072990 
H10 H     0.627731300     0.950514450     0.153271280 
H11 H     0.574351370     0.959474780     0.605609090 
H12 H     0.124343150     0.954489000     0.934591150 
H13 H     0.177964690     0.945550770     0.482039850 
H14 H     0.373100740     0.993432250     0.211922650 
H15 H     0.317897760     1.002366460     0.665615860 
H16 H    -0.131697930     0.997196630     0.990919180 
H17 H    -0.076028820     0.988339930     0.536706870 
H18 H     0.118365330     1.036325530     0.270080150 
H19 H     0.060490930     1.045164180     0.725897490 
H20 H    -0.388440440     1.039747130     1.045730640 
H21 H    -0.329825580     1.031072920     0.588942400 
H22 H    -0.136491020     1.079224510     0.328416710 
H23 H    -0.198160780     1.087852440     0.787438540 
H24 H    -0.645790060     1.082097380     1.099484590 
H25 H    -0.583172910     1.073776030     0.638797360 
H26 H    -0.392522520     1.122404350     0.389542660 
H27 H    -0.460936410     1.130506550     0.856118070 
H28 H    -0.902941320     1.124501080     1.158782680 
H29 H    -0.840199760     1.116700970     0.694365820 
H30 H    -0.655701100     1.167011190     0.512636740 
H31 H    -0.793870740     1.209862610     0.690228480 
H32 H    -0.845243290     1.257424690     0.727363860 
H33 H    -1.087902680     1.300073240     1.104415630 
H34 H    -1.580800970     1.247102660     2.086933730 
H35 H    -1.339926060     1.203890470     1.713989060 

#END
data_-154.336_gel25_19_1529_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 12.5667
_cell_length_b 4.5621
_cell_length_c 38.6399
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.229448020     0.647732660     0.125186420 
C2 C     0.156141100     0.480229630     0.149841420 
C3 C     0.069550770     0.673344000     0.165854270 
C4 C    -0.004297040     0.507821570     0.190534150 
C5 C    -0.090882820     0.700859620     0.206530080 
C6 C    -0.164907470     0.534752350     0.231103600 
C7 C    -0.251511930     0.727486870     0.247136270 
C8 C    -0.325821380     0.560578460     0.271542430 
C9 C    -0.412331970     0.753072030     0.287667950 
C10 C    -0.487022050     0.585157360     0.311853680 
C11 C    -0.573192150     0.777698250     0.328156110 
C12 C    -0.648349890     0.608632240     0.352079720 
C13 C    -0.733452180     0.802382830     0.368732730 
C14 C    -0.807918010     0.628742060     0.392427060 
C15 C    -0.864773970     0.970419810     0.437931930 
C16 C    -0.952781900     1.326641650     0.478311790 
C17 C    -1.047781520     1.482175660     0.484170000 
C18 C    -1.057452740     1.670581690     0.511995740 
C19 C    -0.971477050     1.704857090     0.534321010 
C20 C    -0.876847190     1.553335730     0.529033950 
C21 C    -0.866852120     1.364164360     0.501163060 
N1 N    -0.888749540     0.809667230     0.409075530 
N2 N    -0.949780470     1.141373010     0.449646900 
N3 N    -0.981135350     1.904660190     0.563871930 
O1 O    -0.778143780     0.961956550     0.452011450 
O2 O    -0.909056250     1.905826450     0.585233260 
O3 O    -1.060856740     2.059183180     0.565487360 
H1 H     0.290363100     0.504727570     0.114102210 
H2 H     0.184380530     0.743641650     0.103760800 
H3 H     0.270090610     0.826911720     0.138597860 
H4 H     0.203502040     0.380975290     0.170592670 
H5 H     0.118550340     0.297783990     0.135992950 
H6 H     0.022139250     0.772962650     0.145103050 
H7 H     0.107098450     0.855942140     0.179740460 
H8 H     0.043151380     0.408232820     0.211271970 
H9 H    -0.041774390     0.325265170     0.176626590 
H10 H    -0.138196940     0.800966830     0.185794320 
H11 H    -0.053442130     0.883031500     0.220514110 
H12 H    -0.117594850     0.434411750     0.251822510 
H13 H    -0.202363300     0.352710580     0.217096680 
H14 H    -0.298602600     0.828675690     0.226419430 
H15 H    -0.214089960     0.908887550     0.261263460 
H16 H    -0.278721420     0.458839430     0.292216060 
H17 H    -0.363357630     0.379541710     0.257377230 
H18 H    -0.459130710     0.856025700     0.267002260 
H19 H    -0.374823350     0.933166130     0.301998350 
H20 H    -0.440200270     0.481223330     0.332437830 
H21 H    -0.524824400     0.405783800     0.297468820 
H22 H    -0.619665540     0.883317750     0.307603600 
H23 H    -0.535452380     0.955629140     0.342776850 
H24 H    -0.601789240     0.501455800     0.372483250 
H25 H    -0.686710350     0.431885800     0.337383600 
H26 H    -0.780426040     0.911725170     0.348597770 
H27 H    -0.695583330     0.974774520     0.384095750 
H28 H    -0.761921020     0.523215500     0.412888160 
H29 H    -0.848823640     0.456588960     0.377909740 
H30 H    -0.961278870     0.822330810     0.398141340 
H31 H    -1.018053610     1.131744350     0.435992500 
H32 H    -1.114422800     1.454169190     0.466629380 
H33 H    -1.129939250     1.791333190     0.516768830 
H34 H    -0.811712930     1.585297640     0.546902030 
H35 H    -0.794119330     1.244998190     0.496681020 

#END
data_-154.312_gel25_14_8922_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.1253
_cell_length_b 56.9362
_cell_length_c 10.1537
_cell_angle_alpha 90.0
_cell_angle_beta 24.8761
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.062143560     0.146618920     0.210749460 
C2 C     1.074670900     0.168057080     0.291228320 
C3 C     0.866813030     0.188961460     0.407679470 
C4 C     0.877333890     0.210493560     0.489164900 
C5 C     0.669425280     0.231387220     0.605694350 
C6 C     0.679145450     0.252875570     0.688191800 
C7 C     0.471506510     0.273789950     0.804622980 
C8 C     0.479904140     0.295211180     0.888716210 
C9 C     0.273101440     0.316165160     1.004493870 
C10 C     0.279724110     0.337499030     1.090697380 
C11 C     0.074729370     0.358513090     1.204775960 
C12 C     0.079185690     0.379745200     1.293521230 
C13 C    -0.121659550     0.400840020     1.403141380 
C14 C    -0.114918560     0.421824220     1.491767760 
C15 C    -0.144862240     0.463942660     1.465197990 
C16 C    -0.275335570     0.505183720     1.499594730 
C17 C    -0.531119800     0.519345150     1.648580100 
C18 C    -0.476289290     0.543101290     1.585240080 
C19 C    -0.162764330     0.552923160     1.370786010 
C20 C     0.093636750     0.539263570     1.220838720 
C21 C     0.039585470     0.515435590     1.283786980 
N1 N    -0.299967890     0.442307900     1.592215770 
N2 N    -0.351804190     0.481402630     1.576917880 
N3 N    -0.102658940     0.578110450     1.302173110 
O1 O     0.143377660     0.467509260     1.276081540 
O2 O     0.177148990     0.586225810     1.110172750 
O3 O    -0.336120270     0.589599790     1.441019080 
H1 H     1.212119920     0.131960230     0.128721570 
H2 H     0.794077900     0.140584260     0.415148350 
H3 H     1.168875880     0.150758940     0.026518770 
H4 H     1.346197160     0.173409790     0.084761100 
H5 H     0.974585090     0.163279840     0.470363740 
H6 H     0.595017400     0.183617630     0.614232670 
H7 H     0.966935260     0.193766430     0.228452640 
H8 H     1.149138990     0.215825630     0.282581700 
H9 H     0.777258140     0.205668410     0.668316210 
H10 H     0.397771800     0.226044290     0.811880140 
H11 H     0.769972160     0.236257150     0.426306600 
H12 H     0.950793950     0.258207320     0.482115810 
H13 H     0.578385320     0.247995470     0.867713360 
H14 H     0.200104740     0.268439440     1.010049460 
H15 H     0.573082250     0.278737360     0.624674490 
H16 H     0.751307900     0.300531830     0.683533550 
H17 H     0.377690530     0.290258660     1.069091550 
H18 H     0.002035750     0.310822460     1.208763630 
H19 H     0.376507340     0.321207420     0.823492060 
H20 H     0.550785100     0.342785170     0.886867930 
H21 H     0.174996880     0.332466500     1.272610960 
H22 H    -0.195927270     0.353216320     1.407411420 
H23 H     0.181137820     0.363675730     1.022035300 
H24 H     0.349857890     0.384935030     1.091553460 
H25 H    -0.029668280     0.374622990     1.478033580 
H26 H    -0.392761840     0.395868520     1.604606790 
H27 H    -0.008745290     0.406365520     1.217098620 
H28 H     0.153994940     0.427126710     1.290740800 
H29 H    -0.231048220     0.417142560     1.681223990 
H30 H    -0.538714370     0.440027990     1.747995540 
H31 H    -0.586570940     0.476491480     1.733360790 
H32 H    -0.774825820     0.511540900     1.815455060 
H33 H    -0.670520360     0.554161190     1.697955510 
H34 H     0.333982150     0.547484740     1.055649940 
H35 H     0.235400430     0.504591790     1.169774940 

#END
data_-153.915_gel25_14_7653_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 25.682
_cell_length_b 4.182
_cell_length_c 20.2418
_cell_angle_alpha 90.0
_cell_angle_beta 94.2801
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.350912990     0.015303420     0.371679280 
C2 C     0.325050070    -0.014519860     0.437074450 
C3 C     0.266013630    -0.068309890     0.427496270 
C4 C     0.239765380    -0.098815720     0.492616830 
C5 C     0.180751690    -0.152714990     0.483037910 
C6 C     0.154593560    -0.184367170     0.548206610 
C7 C     0.095574690    -0.238124890     0.538721200 
C8 C     0.069544390    -0.271575290     0.603943740 
C9 C     0.010503370    -0.324585630     0.594570800 
C10 C    -0.015365160    -0.360408360     0.659855690 
C11 C    -0.074449160    -0.411563900     0.650573800 
C12 C    -0.100134470    -0.450232590     0.715926480 
C13 C    -0.159293890    -0.496684080     0.706547540 
C14 C    -0.184122050    -0.536057860     0.772473180 
C15 C    -0.272253290    -0.406362740     0.803753690 
C16 C    -0.367720990    -0.331889530     0.818086130 
C17 C    -0.417952840    -0.406380410     0.789743100 
C18 C    -0.462003620    -0.287670370     0.816439520 
C19 C    -0.456042670    -0.092162820     0.872108660 
C20 C    -0.406783030    -0.015472490     0.900942550 
C21 C    -0.362516760    -0.134105320     0.874321440 
N1 N    -0.240675920    -0.575450180     0.764887250 
N2 N    -0.325424400    -0.461516120     0.788029910 
N3 N    -0.502607050     0.034943000     0.900645680 
O1 O    -0.255369480    -0.228457650     0.847911580 
O2 O    -0.496271230     0.237405960     0.944273160 
O3 O    -0.545227830    -0.068819320     0.879158390 
H1 H     0.393013380     0.053110480     0.379954030 
H2 H     0.344766480    -0.200925640     0.341657210 
H3 H     0.334668820     0.216573920     0.342367050 
H4 H     0.332786030     0.201847250     0.466790940 
H5 H     0.342917630    -0.212512710     0.466152520 
H6 H     0.258225580    -0.284725850     0.397717570 
H7 H     0.248086940     0.129852960     0.398428480 
H8 H     0.247572700     0.117600170     0.522372250 
H9 H     0.257726940    -0.296955040     0.521646810 
H10 H     0.172932320    -0.368744120     0.453163010 
H11 H     0.162755310     0.045764160     0.454154500 
H12 H     0.162449470     0.031514330     0.578112080 
H13 H     0.172590810    -0.383001830     0.577047380 
H14 H     0.087700780    -0.453376910     0.508618790 
H15 H     0.077533650    -0.038910420     0.510114200 
H16 H     0.077511240    -0.056665600     0.634113140 
H17 H     0.087544550    -0.471215520     0.632465540 
H18 H     0.002501600    -0.538598350     0.564126320 
H19 H    -0.007544920    -0.124118520     0.566379090 
H20 H    -0.007192110    -0.147020310     0.690414560 
H21 H     0.002564460    -0.561732450     0.687907540 
H22 H    -0.082708880    -0.623727070     0.619662250 
H23 H    -0.092444960    -0.209124670     0.623015590 
H24 H    -0.091571310    -0.239075140     0.746994720 
H25 H    -0.082387740    -0.654288080     0.743288930 
H26 H    -0.168419000    -0.706683960     0.675361000 
H27 H    -0.177297290    -0.290198120     0.680683780 
H28 H    -0.175944660    -0.325480190     0.803362650 
H29 H    -0.167765690    -0.743710450     0.799508690 
H30 H    -0.256051270    -0.720298570     0.728828210 
H31 H    -0.335062540    -0.613689350     0.750462770 
H32 H    -0.422242070    -0.558971420     0.746332190 
H33 H    -0.500781880    -0.342979480     0.795130230 
H34 H    -0.403626200     0.137026020     0.944158480 
H35 H    -0.324051380    -0.077144920     0.896033080 

#END
data_-153.828_gel25_2_2398_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.2553
_cell_length_b 29.6876
_cell_length_c 5.4035
_cell_angle_alpha 73.8379
_cell_angle_beta 83.6916
_cell_angle_gamma 58.6045
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.842269180     0.779635000     1.013789480 
C2 C     0.854427000     0.803395230     0.726997190 
C3 C     0.801978150     0.863133770     0.662366300 
C4 C     0.813877000     0.887282070     0.375966950 
C5 C     0.761516960     0.946994330     0.311387480 
C6 C     0.774178590     0.971018160     0.025056720 
C7 C     0.721777500     1.030736450    -0.039890790 
C8 C     0.735608090     1.054579650    -0.326057230 
C9 C     0.682823200     1.114336740    -0.391520050 
C10 C     0.698183010     1.137948990    -0.677449490 
C11 C     0.644375630     1.197796070    -0.743470090 
C12 C     0.661552540     1.221142690    -1.029108440 
C13 C     0.605046310     1.281193990    -1.095263820 
C14 C     0.623989990     1.303620290    -1.381463810 
C15 C     0.447299610     1.397199810    -1.658782930 
C16 C     0.285099750     1.497304210    -1.882979240 
C17 C     0.253708610     1.547650970    -1.865467330 
C18 C     0.140161820     1.595560660    -2.048267430 
C19 C     0.056642770     1.593397490    -2.251398650 
C20 C     0.085730260     1.544098930    -2.272564730 
C21 C     0.199531470     1.495967630    -2.089659380 
N1 N     0.567877900     1.361113660    -1.450226870 
N2 N     0.401424660     1.450984160    -1.690462310 
N3 N    -0.064182340     1.644078310    -2.445864940 
O1 O     0.388001420     1.383394180    -1.802713670 
O2 O    -0.128964600     1.640621300    -2.628653590 
O3 O    -0.093439000     1.687022190    -2.414200130 
H1 H     0.880630330     0.736972820     1.054547440 
H2 H     0.938011890     0.781268330     1.131299970 
H3 H     0.698276840     0.802599190     1.078622240 
H4 H     0.760551270     0.800137380     0.613424420 
H5 H     0.998657540     0.778851550     0.665654480 
H6 H     0.895783840     0.866446030     0.776082190 
H7 H     0.657582490     0.887742520     0.723553040 
H8 H     0.720085960     0.883950720     0.262371770 
H9 H     0.958288290     0.862639230     0.314980780 
H10 H     0.855027600     0.950352120     0.425376140 
H11 H     0.616942270     0.971677250     0.371740470 
H12 H     0.680809950     0.967617860    -0.088969680 
H13 H     0.918819450     0.946331660    -0.035124090 
H14 H     0.814690760     1.034178160     0.074788110 
H15 H     0.576870860     1.055475750     0.019297970 
H16 H     0.643033090     1.051031020    -0.440794660 
H17 H     0.880653660     1.029874080    -0.384968460 
H18 H     0.774739720     1.117953750    -0.275889910 
H19 H     0.537415900     1.139102930    -0.333985960 
H20 H     0.606882360     1.134135390    -0.793154200 
H21 H     0.843836790     1.113287120    -0.734606920 
H22 H     0.734736460     1.201742480    -0.626700670 
H23 H     0.498254410     1.222539450    -0.688352570 
H24 H     0.572206920     1.216852140    -1.145846670 
H25 H     0.808136470     1.196619920    -1.083813440 
H26 H     0.692973190     1.286097820    -0.979168460 
H27 H     0.457489160     1.305996620    -1.046776980 
H28 H     0.534372710     1.299717860    -1.498174500 
H29 H     0.770558560     1.280446610    -1.437134190 
H30 H     0.613961540     1.374036950    -1.335493990 
H31 H     0.458585220     1.457832280    -1.559703620 
H32 H     0.319368080     1.548964750    -1.706413320 
H33 H     0.114888300     1.634473850    -2.036948870 
H34 H     0.018621300     1.543952570    -2.432930630 
H35 H     0.223616670     1.457411680    -2.103095590 

#END
data_-153.757_gel25_2_2075_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 41.6254
_cell_length_b 4.5094
_cell_length_c 14.7708
_cell_angle_alpha 49.5824
_cell_angle_beta 35.5358
_cell_angle_gamma 43.0791
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.770581640     0.759965240     0.074786950 
C2 C     0.812048780     0.985608900    -0.074832130 
C3 C     0.854096100     0.833933120    -0.224775850 
C4 C     0.895726100     1.058027560    -0.375152760 
C5 C     0.937740380     0.906514750    -0.525046340 
C6 C     0.979172820     1.132138550    -0.675356960 
C7 C     1.021240280     0.980862310    -0.825362080 
C8 C     1.062367240     1.208758700    -0.975578490 
C9 C     1.104580640     1.057178020    -1.125702300 
C10 C     1.145307610     1.288017860    -1.275802160 
C11 C     1.187808440     1.134941430    -1.425963700 
C12 C     1.228062690     1.369253570    -1.575944130 
C13 C     1.271151000     1.211127700    -1.725719980 
C14 C     1.310767830     1.450829540    -1.874190880 
C15 C     1.401538790     0.886172660    -2.049353210 
C16 C     1.487928880     0.401687060    -2.255362130 
C17 C     1.518290450     0.401241400    -2.406181860 
C18 C     1.570414710     0.030949600    -2.480559210 
C19 C     1.592685630    -0.344246430    -2.403946710 
C20 C     1.563428540    -0.351194250    -2.254897320 
C21 C     1.511154200     0.019512970    -2.179945360 
N1 N     1.353021160     1.300608740    -2.018522380 
N2 N     1.435686870     0.788815340    -2.188874210 
N3 N     1.647921750    -0.738460770    -2.482082220 
O1 O     1.413747810     0.631312170    -1.963877220 
O2 O     1.663618990    -1.073616080    -2.407132390 
O3 O     1.675215610    -0.709810670    -2.618021310 
H1 H     0.741025180     0.874589810     0.179931660 
H2 H     0.740204370     0.823708740     0.072927070 
H3 H     0.798510180     0.404494890     0.087000430 
H4 H     0.840946960     0.924869090    -0.068391390 
H5 H     0.783006020     1.341505750    -0.082147550 
H6 H     0.825216490     0.894319340    -0.231284690 
H7 H     0.883214170     0.477754660    -0.217612120 
H8 H     0.924580890     0.997598890    -0.368565150 
H9 H     0.866567370     1.414124610    -0.382176720 
H10 H     0.908900910     0.966053550    -0.531484260 
H11 H     0.967019750     0.550603340    -0.518256020 
H12 H     1.007973360     1.072965800    -0.668873780 
H13 H     0.949859790     1.488023850    -0.682109460 
H14 H     0.992462400     1.038581050    -0.831594340 
H15 H     1.050739910     0.625269850    -0.818947380 
H16 H     1.091046310     1.151895450    -0.969214880 
H17 H     1.032824070     1.564289860    -0.982041700 
H18 H     1.075943860     1.111966640    -1.131739520 
H19 H     1.134376220     0.702090520    -1.119679010 
H20 H     1.173759930     1.234762660    -1.269511410 
H21 H     1.115467010     1.643011640    -1.282057070 
H22 H     1.159455850     1.185350210    -1.431939270 
H23 H     1.218007160     0.780741790    -1.420363520 
H24 H     1.256084710     1.321277010    -1.569454290 
H25 H     1.197824460     1.723486330    -1.582129420 
H26 H     1.243716790     1.255972360    -1.733438160 
H27 H     1.302412640     0.860053890    -1.721764950 
H28 H     1.338997990     1.401599720    -1.868564550 
H29 H     1.281210470     1.803273810    -1.884018470 
H30 H     1.344343110     1.502224050    -2.091948780 
H31 H     1.421442580     1.024486640    -2.250661490 
H32 H     1.500603990     0.695217040    -2.465058590 
H33 H     1.594129640     0.026340880    -2.596306740 
H34 H     1.582019000    -0.648367580    -2.198921600 
H35 H     1.487912780     0.019913770    -2.064474360 

#END
data_-153.737_gel25_2_2659_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 29.4351
_cell_length_b 27.1116
_cell_length_c 8.3153
_cell_angle_alpha 104.3657
_cell_angle_beta 102.1475
_cell_angle_gamma 9.9915
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.161966570     0.117704190     0.856981580 
C2 C     0.375005540    -0.072548960     0.819696910 
C3 C     0.256677600     0.105979500     0.821025810 
C4 C     0.468126250    -0.082253130     0.784043930 
C5 C     0.349823060     0.096237400     0.785441200 
C6 C     0.561542410    -0.092267550     0.749063800 
C7 C     0.443592680     0.085858320     0.750330950 
C8 C     0.655635760    -0.102958900     0.714907290 
C9 C     0.538107190     0.074704000     0.715715140 
C10 C     0.750534930    -0.114475770     0.681551160 
C11 C     0.633351520     0.062737890     0.681336570 
C12 C     0.846199320    -0.126824770     0.648682050 
C13 C     0.728687710     0.050440610     0.646085910 
C14 C     0.944860660    -0.143234990     0.613913750 
C15 C     0.946146580    -0.051157780     0.679943950 
C16 C     0.888003400     0.105213570     0.714105760 
C17 C     0.729614350     0.311973570     0.681362070 
C18 C     0.775480970     0.314089630     0.734245860 
C19 C     0.981699400     0.107777600     0.820935550 
C20 C     1.140694460    -0.098538450     0.854705570 
C21 C     1.095281690    -0.101319070     0.801905480 
N1 N     0.837934080     0.020356790     0.608061930 
N2 N     0.828224010     0.118440330     0.656296060 
N3 N     1.031699570     0.108521030     0.877234570 
O1 O     1.125512470    -0.241943910     0.757836680 
O2 O     1.216458290    -0.077717390     0.951681670 
O3 O     0.885594850     0.295632960     0.846474140 
H1 H     0.251833640    -0.015136160     0.855463210 
H2 H     0.032649190     0.270795100     0.981627310 
H3 H     0.034408990     0.247159050     0.762928280 
H4 H     0.505322460    -0.228128980     0.696015780 
H5 H     0.503976870    -0.205179000     0.913090290 
H6 H     0.126051460     0.261925110     0.944740550 
H7 H     0.127670300     0.238687860     0.727507900 
H8 H     0.598689880    -0.238153010     0.660353330 
H9 H     0.597037610    -0.214897950     0.877590900 
H10 H     0.218799780     0.252586210     0.908998630 
H11 H     0.221433050     0.228359590     0.691615770 
H12 H     0.692727240    -0.248803030     0.625583250 
H13 H     0.689766420    -0.224210410     0.842994130 
H14 H     0.311652510     0.243130300     0.873597080 
H15 H     0.316217330     0.216936600     0.655943540 
H16 H     0.787946880    -0.260667570     0.591826140 
H17 H     0.782618010    -0.233568640     0.809540030 
H18 H     0.404728350     0.233461980     0.838482520 
H19 H     0.412342120     0.204060560     0.620440210 
H20 H     0.884563040    -0.274004100     0.559126870 
H21 H     0.875579830    -0.242927910     0.777281710 
H22 H     0.497899790     0.223700080     0.803297860 
H23 H     0.510131070     0.189315420     0.584710660 
H24 H     0.982629280    -0.288984620     0.527304220 
H25 H     0.968286310    -0.251901490     0.746113510 
H26 H     0.591079130     0.214228320     0.766641230 
H27 H     0.612034780     0.170055160     0.546393120 
H28 H     1.080067970    -0.303754880     0.492729530 
H29 H     1.063703540    -0.263468940     0.712624340 
H30 H     0.689766900     0.179448470     0.544568870 
H31 H     0.681045800     0.270563500     0.589619470 
H32 H     0.569255100     0.472036790     0.613662440 
H33 H     0.655376230     0.471594040     0.709838440 
H34 H     1.299075740    -0.255485370     0.922369400 
H35 H     1.216512370    -0.259586770     0.827014820 

#END
data_-153.646_gel25_2_3564_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 13.413
_cell_length_b 29.0725
_cell_length_c 4.1376
_cell_angle_alpha 103.5205
_cell_angle_beta 61.442
_cell_angle_gamma 66.6843
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.128802440     0.644412780     0.541200910 
C2 C     0.226731230     0.660907400     0.510866960 
C3 C     0.147426170     0.726392140     0.817607460 
C4 C     0.244415220     0.743348860     0.790149910 
C5 C     0.165125660     0.808808220     1.096921110 
C6 C     0.262237520     0.825650440     1.070217400 
C7 C     0.183128720     0.891100120     1.376627900 
C8 C     0.280378480     0.907781190     1.351211810 
C9 C     0.201500640     0.973240610     1.656636470 
C10 C     0.298908950     0.989718100     1.632966820 
C11 C     0.220256730     1.055221490     1.936362100 
C12 C     0.317831130     1.071467770     1.914846420 
C13 C     0.239157510     1.137103430     2.213773830 
C14 C     0.338637140     1.152312660     2.188314340 
C15 C     0.311959710     1.244575690     2.302561820 
C16 C     0.244412730     1.347073200     2.549312540 
C17 C     0.142854200     1.405185260     2.906496930 
C18 C     0.152022350     1.449973600     2.877867010 
C19 C     0.263741040     1.436813260     2.488674570 
C20 C     0.365315230     1.379700240     2.131577150 
C21 C     0.356495390     1.334666770     2.159055710 
N1 N     0.266319800     1.214852130     2.465354200 
N2 N     0.227180560     1.304600590     2.605992820 
N3 N     0.274031840     1.484127970     2.455837180 
O1 O     0.416804080     1.220667980     1.931199380 
O2 O     0.375556390     1.470966340     2.112655210 
O3 O     0.180322970     1.534172680     2.774027080 
H1 H     0.188088990     0.597457890     0.319486190 
H2 H     0.054399260     0.654806140     0.868289160 
H3 H     0.066958240     0.668618370     0.461827480 
H4 H     0.302126380     0.648840070     0.178299070 
H5 H     0.289896580     0.635000700     0.581120720 
H6 H     0.071858250     0.738526630     1.150579900 
H7 H     0.084230720     0.752362560     0.747374310 
H8 H     0.319957660     0.731197490     0.457161120 
H9 H     0.307574020     0.717347300     0.860317690 
H10 H     0.089362600     0.820996300     1.429839540 
H11 H     0.102229810     0.834824470     1.026164850 
H12 H     0.338087590     0.813416250     0.737240590 
H13 H     0.325044860     0.799639590     1.141240490 
H14 H     0.106916450     0.903392710     1.709490060 
H15 H     0.120754290     0.917121880     1.304581090 
H16 H     0.356793160     0.895373410     1.018192400 
H17 H     0.342528150     0.881815750     1.424077100 
H18 H     0.124571320     0.985740730     1.989514360 
H19 H     0.139976190     0.999206610     1.582264520 
H20 H     0.376194250     0.977007340     1.299814890 
H21 H     0.360005530     0.963899460     1.709047570 
H22 H     0.142273990     1.068096730     2.269413540 
H23 H     0.160094700     1.081033800     1.858134990 
H24 H     0.396361800     1.058228100     1.581315430 
H25 H     0.377291240     1.045949010     1.996225600 
H26 H     0.159904760     1.150982980     2.548518310 
H27 H     0.182431270     1.162656850     2.127105930 
H28 H     0.416416020     1.139519560     1.857316260 
H29 H     0.395917670     1.128337340     2.279641940 
H30 H     0.179109500     1.236111190     2.774217180 
H31 H     0.142739080     1.319778120     2.904772800 
H32 H     0.056075130     1.415057520     3.208725340 
H33 H     0.074707240     1.494769670     3.149669210 
H34 H     0.450650780     1.371084890     1.834454940 
H35 H     0.434280440     1.290164220     1.885592750 

#END
data_-153.617_gel25_33_7271_final 
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 57.3953
_cell_length_b 4.1047
_cell_length_c 9.1622
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.076333560     0.761262710     0.262914510 
C2 C     0.097737660     0.677047050     0.170851950 
C3 C     0.119719250     0.623493840     0.262365870 
C4 C     0.141228810     0.538761180     0.171325030 
C5 C     0.163200380     0.485101350     0.262820130 
C6 C     0.184674610     0.399188510     0.171651520 
C7 C     0.206665000     0.345597260     0.262965940 
C8 C     0.228085600     0.257848480     0.171654200 
C9 C     0.250108620     0.204918420     0.262734580 
C10 C     0.271459770     0.114753520     0.171258700 
C11 C     0.293526970     0.063612890     0.262102210 
C12 C     0.314798020    -0.029446290     0.170455630 
C13 C     0.336907950    -0.075787980     0.261283260 
C14 C     0.357924460    -0.169904010     0.167573280 
C15 C     0.399419960    -0.057498950     0.209389980 
C16 C     0.440745240     0.005727580     0.294319020 
C17 C     0.456056550    -0.069247640     0.409462060 
C18 C     0.478918120     0.036228540     0.407236620 
C19 C     0.486673260     0.218796160     0.288864750 
C20 C     0.471848270     0.295702030     0.173870880 
C21 C     0.448912270     0.190315360     0.175696550 
N1 N     0.379325330    -0.210241650     0.251463260 
N2 N     0.417985140    -0.110090750     0.305306950 
N3 N     0.510899140     0.331842280     0.285867260 
O1 O     0.400880990     0.105023430     0.098590200 
O2 O     0.516122330     0.540790590     0.196108350 
O3 O     0.524536770     0.210631140     0.373476030 
H1 H     0.060899730     0.797767370     0.194936890 
H2 H     0.072413770     0.566528030     0.340710970 
H3 H     0.079168620     0.984750520     0.325576710 
H4 H     0.100962040     0.872346580     0.091745560 
H5 H     0.094224660     0.457230350     0.106509950 
H6 H     0.116505150     0.428187710     0.341655500 
H7 H     0.123259020     0.843466540     0.326747890 
H8 H     0.144431150     0.734087720     0.092056920 
H9 H     0.137668630     0.318845850     0.106972260 
H10 H     0.159985000     0.290255940     0.342306230 
H11 H     0.166801620     0.705239730     0.326914060 
H12 H     0.187879450     0.593865790     0.092073010 
H13 H     0.181064820     0.178927170     0.107647370 
H14 H     0.203437850     0.151705180     0.342902050 
H15 H     0.210335750     0.566253770     0.326541010 
H16 H     0.231284370     0.451354700     0.091501490 
H17 H     0.224414390     0.036825580     0.108316110 
H18 H     0.246882780     0.012525590     0.343397230 
H19 H     0.253860410     0.426509110     0.325450030 
H20 H     0.274631780     0.306448580     0.090213750 
H21 H     0.267727140    -0.107603700     0.109003080 
H22 H     0.290337670    -0.126584250     0.343846030 
H23 H     0.297377010     0.286697770     0.323427340 
H24 H     0.317884760     0.159652280     0.088115880 
H25 H     0.311005890    -0.254033040     0.109898170 
H26 H     0.334035990    -0.263695620     0.344442830 
H27 H     0.341073310     0.150040610     0.319140670 
H28 H     0.361133730     0.018705870     0.086066850 
H29 H     0.354618630    -0.398016740     0.109507830 
H30 H     0.378775510    -0.342624560     0.343837970 
H31 H     0.414829680    -0.248885000     0.393911390 
H32 H     0.449862730    -0.211693300     0.501349970 
H33 H     0.490843310    -0.019593740     0.494978870 
H34 H     0.478468530     0.437934000     0.083689860 
H35 H     0.437188580     0.247642900     0.087511680 

#END
data_-153.359_gel25_14_1379_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.1572
_cell_length_b 4.2681
_cell_length_c 57.0406
_cell_angle_alpha 90.0
_cell_angle_beta 81.6344
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.169333250     1.325934300     0.646263400 
C2 C     0.269439370     1.240400610     0.664552780 
C3 C     0.184059520     1.121526090     0.687927650 
C4 C     0.283192130     1.034982770     0.706339580 
C5 C     0.197837490     0.916031360     0.729702880 
C6 C     0.297176690     0.828479860     0.748063830 
C7 C     0.211999720     0.709620850     0.771442520 
C8 C     0.311604850     0.620480130     0.789726750 
C9 C     0.226618820     0.502265750     0.813139820 
C10 C     0.326549840     0.411023560     0.831324780 
C11 C     0.241679770     0.294497670     0.854795990 
C12 C     0.341975610     0.200724110     0.872865700 
C13 C     0.256789870     0.088650400     0.896431550 
C14 C     0.359194520    -0.004991540     0.914189420 
C15 C     0.312804760     0.017792310     0.957660520 
C16 C     0.227069880    -0.020721070     1.001402090 
C17 C     0.121166910    -0.162545070     1.018469940 
C18 C     0.117697890    -0.100424660     1.042320720 
C19 C     0.220978930     0.105569880     1.049307510 
C20 C     0.326639300     0.248342800     1.032748110 
C21 C     0.330487410     0.186589710     1.008815050 
N1 N     0.280445290    -0.107872870     0.936957390 
N2 N     0.222720980    -0.096228940     0.977741020 
N3 N     0.217830320     0.172850210     1.074580830 
O1 O     0.411317370     0.207653260     0.958367690 
O2 O     0.309192270     0.357602060     1.080186510 
O3 O     0.123828680     0.040229640     1.088652040 
H1 H     0.233077170     1.409608170     0.629754640 
H2 H     0.104836870     1.123307120     0.642001900 
H3 H     0.091379930     1.510669610     0.652954330 
H4 H     0.335132230     1.445195960     0.668098470 
H5 H     0.348743030     1.060852770     0.657189000 
H6 H     0.118185150     0.916645710     0.684396270 
H7 H     0.104707760     1.301161390     0.695320670 
H8 H     0.349042340     1.239895480     0.709859970 
H9 H     0.362508520     0.855426970     0.698927520 
H10 H     0.131734450     0.711521650     0.726179740 
H11 H     0.118768370     1.095812810     0.737152360 
H12 H     0.363382730     1.032880170     0.751572560 
H13 H     0.376163840     0.648567380     0.740606550 
H14 H     0.145379130     0.505879380     0.767928310 
H15 H     0.133419950     0.889943580     0.778955030 
H16 H     0.378465890     0.823979320     0.793203560 
H17 H     0.389973490     0.439734040     0.782215150 
H18 H     0.159167540     0.299691980     0.809659840 
H19 H     0.148840880     0.683615430     0.820723670 
H20 H     0.394426270     0.613160370     0.834734870 
H21 H     0.403924060     0.228765420     0.823762070 
H22 H     0.172998460     0.093568570     0.851400990 
H23 H     0.165196470     0.477549140     0.862462350 
H24 H     0.411318490     0.400993960     0.876133060 
H25 H     0.417803190     0.015901970     0.865258020 
H26 H     0.186567020    -0.111141400     0.893409640 
H27 H     0.183611770     0.274899300     0.904362910 
H28 H     0.427751900     0.194328720     0.917592350 
H29 H     0.432830180    -0.194804890     0.907083900 
H30 H     0.198141840    -0.264329240     0.937066670 
H31 H     0.144423700    -0.253101180     0.975101950 
H32 H     0.041030170    -0.322844660     1.012865490 
H33 H     0.036922490    -0.207693800     1.055597500 
H34 H     0.405158460     0.407053060     1.038813870 
H35 H     0.411603880     0.295116150     0.995745020 

#END
data_-153.092_gel25_5_3735_final 
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 9.3012
_cell_length_b 7.8546
_cell_length_c 40.5082
_cell_angle_alpha 90.0
_cell_angle_beta 48.3196
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.228427680     0.635510290     0.246085870 
C2 C     0.416346060     0.633349270     0.197709270 
C3 C     0.384495070     0.634854880     0.165182630 
C4 C     0.571594640     0.632896940     0.116691870 
C5 C     0.539744690     0.634470830     0.084177740 
C6 C     0.727005290     0.633154760     0.035699690 
C7 C     0.695424310     0.634643450     0.003139030 
C8 C     0.882873590     0.634329830    -0.045316820 
C9 C     0.851607710     0.635404520    -0.077933590 
C10 C     1.039280150     0.636410970    -0.126360110 
C11 C     1.008251860     0.636480450    -0.159016790 
C12 C     1.196170850     0.639066000    -0.207411410 
C13 C     1.164796820     0.636630650    -0.239988290 
C14 C     1.354454800     0.639939030    -0.288147650 
C15 C     1.331692410     0.483196960    -0.336988670 
C16 C     1.290845980     0.372903950    -0.388476230 
C17 C     1.247635690     0.422787170    -0.414407910 
C18 C     1.239719330     0.304493960    -0.438413880 
C19 C     1.275286520     0.134188160    -0.436625150 
C20 C     1.318293820     0.082029130    -0.411226630 
C21 C     1.326400730     0.200282460    -0.387114650 
N1 N     1.328401910     0.634848730    -0.319880490 
N2 N     1.295814660     0.500334540    -0.365305630 
N3 N     1.266899260     0.007965800    -0.461968220 
O1 O     1.364480870     0.347667600    -0.328529120 
O2 O     1.297215950    -0.141247170    -0.459448990 
O3 O     1.229950440     0.059118650    -0.484225710 
H1 H     0.255336350     0.634600400     0.268566110 
H2 H     0.143556270     0.749173520     0.253364160 
H3 H     0.139633230     0.524447760     0.253794240 
H4 H     0.500457380     0.520385190     0.191560230 
H5 H     0.504551370     0.743466710     0.191168660 
H6 H     0.300199780     0.747825740     0.171329220 
H7 H     0.296312720     0.524619270     0.171684680 
H8 H     0.655823980     0.519937190     0.110568500 
H9 H     0.659669860     0.743139820     0.110230140 
H10 H     0.455163130     0.747231690     0.090358590 
H11 H     0.452087470     0.524019720     0.090552090 
H12 H     0.811680260     0.520486110     0.029523900 
H13 H     0.814540850     0.743691950     0.029344120 
H14 H     0.610169040     0.746989380     0.009410560 
H15 H     0.608555920     0.523759740     0.009363090 
H16 H     0.968334830     0.522201900    -0.051569680 
H17 H     0.969496930     0.745426130    -0.051531490 
H18 H     0.765334940     0.747067770    -0.071552710 
H19 H     0.765927420     0.523821080    -0.071896040 
H20 H     1.125906120     0.525147020    -0.132702030 
H21 H     1.124555930     0.748402540    -0.132416600 
H22 H     0.920581060     0.747089530    -0.152535250 
H23 H     0.924388350     0.523827020    -0.153223680 
H24 H     1.284332810     0.529115170    -0.213799750 
H25 H     1.279466690     0.752471290    -0.213289050 
H26 H     1.076232320     0.745718700    -0.233868360 
H27 H     1.085796010     0.521692970    -0.234960540 
H28 H     1.442074590     0.530128510    -0.294695560 
H29 H     1.436735460     0.754616240    -0.294780780 
H30 H     1.300752540     0.744414240    -0.327628210 
H31 H     1.270345250     0.618754210    -0.369966840 
H32 H     1.220067690     0.555851080    -0.415607670 
H33 H     1.206627970     0.341149220    -0.458433700 
H34 H     1.345145110    -0.051306460    -0.410622190 
H35 H     1.359539280     0.162100250    -0.367266530 

#END
data_-153.047_gel25_2_3179_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 31.4961
_cell_length_b 4.4678
_cell_length_c 12.8985
_cell_angle_alpha 88.8567
_cell_angle_beta 37.209
_cell_angle_gamma 94.2244
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.101701520     0.997510710     0.868267680 
C2 C     0.110659930     0.848919700     0.956950410 
C3 C     0.188060710     0.823482620     0.831990790 
C4 C     0.197618710     0.675431590     0.919438790 
C5 C     0.274998060     0.650119840     0.794524900 
C6 C     0.284489970     0.503045120     0.882295660 
C7 C     0.361834200     0.477418050     0.757557290 
C8 C     0.371246590     0.331898830     0.845765060 
C9 C     0.448537570     0.305395730     0.721179050 
C10 C     0.457856500     0.161936070     0.809932920 
C11 C     0.535069200     0.133662390     0.685360220 
C12 C     0.544291640    -0.007328600     0.774734920 
C13 C     0.621384470    -0.039370180     0.649583010 
C14 C     0.629403220    -0.179663590     0.741740560 
C15 C     0.716292380    -0.423025410     0.671846610 
C16 C     0.820950840    -0.621835330     0.547678010 
C17 C     0.895182900    -0.604510090     0.396532820 
C18 C     0.931396780    -0.777335210     0.391236800 
C19 C     0.893285640    -0.970105400     0.538278520 
C20 C     0.819912850    -0.990822110     0.689056970 
C21 C     0.783411920    -0.817831280     0.694879270 
N1 N     0.702337320    -0.217227270     0.624680830 
N2 N     0.788646850    -0.439895740     0.541860550 
N3 N     0.931353480    -1.154401360     0.533513570 
O1 O     0.670023120    -0.573418550     0.813712290 
O2 O     0.896500500    -1.319137820     0.665623560 
O3 O     0.995921480    -1.132982190     0.397441080 
H1 H     0.046009300     1.013143660     0.960377940 
H2 H     0.131315480     1.226843200     0.806391490 
H3 H     0.121390560     0.868190740     0.767928980 
H4 H     0.079235260     0.622499490     1.021099550 
H5 H     0.088929180     0.978485390     1.059609790 
H6 H     0.219573300     1.049991640     0.767620910 
H7 H     0.209850080     0.693667350     0.729235610 
H8 H     0.166091380     0.448999390     0.983796050 
H9 H     0.175799850     0.805357680     1.022178810 
H10 H     0.306563080     0.876461840     0.729880010 
H11 H     0.296787850     0.519562560     0.692005100 
H12 H     0.252877550     0.276816560     0.947077850 
H13 H     0.262722750     0.633818440     0.984737340 
H14 H     0.393506910     0.703507330     0.692304850 
H15 H     0.383538940     0.345624780     0.655486410 
H16 H     0.339455500     0.106092970     0.911342920 
H17 H     0.349644310     0.464153630     0.947607810 
H18 H     0.480423750     0.530977760     0.654925600 
H19 H     0.470034690     0.171714770     0.619884560 
H20 H     0.425755140    -0.063110100     0.876767100 
H21 H     0.436597920     0.296426390     0.910766690 
H22 H     0.567339020     0.358297060     0.617579260 
H23 H     0.556169900    -0.002852530     0.585363150 
H24 H     0.511651990    -0.231002450     0.843444970 
H25 H     0.523646560     0.130535220     0.873956690 
H26 H     0.654683410     0.182749680     0.579541960 
H27 H     0.641667280    -0.182682550     0.552848560 
H28 H     0.597323500    -0.403078700     0.809406890 
H29 H     0.610739690    -0.040282560     0.837930640 
H30 H     0.741990490    -0.096928570     0.506176970 
H31 H     0.822410770    -0.304892580     0.429132410 
H32 H     0.924480820    -0.453624970     0.282455640 
H33 H     0.988371660    -0.766189240     0.275980820 
H34 H     0.792039510    -1.142937640     0.800822920 
H35 H     0.726571620    -0.831025640     0.810627700 

#END
data_-152.883_gel25_2_8956_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.1472
_cell_length_b 27.0724
_cell_length_c 4.6444
_cell_angle_alpha 94.3668
_cell_angle_beta 64.9819
_cell_angle_gamma 108.7356
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.003602490     0.722003600     0.393268300 
C2 C     0.122375050     0.695152010     0.344844010 
C3 C     0.078489280     0.638947200     0.248554020 
C4 C     0.196631910     0.611746360     0.199173600 
C5 C     0.152782940     0.555567370     0.102792200 
C6 C     0.271328520     0.528488970     0.052343910 
C7 C     0.227628760     0.472297260    -0.043901380 
C8 C     0.346755440     0.445398370    -0.096034670 
C9 C     0.303098260     0.389157900    -0.191557100 
C10 C     0.422970230     0.362489380    -0.245918360 
C11 C     0.379057010     0.306146250    -0.339638020 
C12 C     0.499802520     0.279743610    -0.396679990 
C13 C     0.454617080     0.223184630    -0.485802700 
C14 C     0.577178390     0.197628720    -0.542916550 
C15 C     0.425413920     0.104868070    -0.395723140 
C16 C     0.291196150     0.008198380    -0.349537900 
C17 C     0.297205230    -0.037414190    -0.514439270 
C18 C     0.198628230    -0.085986940    -0.367552150 
C19 C     0.092576490    -0.089271940    -0.052241500 
C20 C     0.084621690    -0.044714500     0.115324160 
C21 C     0.183301480     0.004062210    -0.031141070 
N1 N     0.535589600     0.143358350    -0.623157320 
N2 N     0.394690560     0.055571290    -0.515539820 
N3 N    -0.012488730    -0.140672810     0.104972470 
O1 O     0.362093290     0.113018460    -0.116861530 
O2 O    -0.098224250    -0.142704820     0.388111640 
O3 O    -0.008466710    -0.178675830    -0.056230180 
H1 H     0.037855420     0.762051420     0.461388210 
H2 H    -0.011626120     0.723648670     0.174970250 
H3 H    -0.108363870     0.700812720     0.580470040 
H4 H     0.137967170     0.695080110     0.564439260 
H5 H     0.234175900     0.717850350     0.162069010 
H6 H     0.062753200     0.638971420     0.028872440 
H7 H    -0.033365740     0.616184970     0.431453930 
H8 H     0.212334340     0.611741940     0.418869190 
H9 H     0.308429320     0.634543540     0.016322440 
H10 H     0.136753330     0.555552140    -0.116529610 
H11 H     0.041176760     0.532720280     0.285953890 
H12 H     0.287473450     0.528543690     0.271546390 
H13 H     0.382885730     0.551343170    -0.130970910 
H14 H     0.210947500     0.472212260    -0.262494350 
H15 H     0.116375580     0.449373880     0.139954690 
H16 H     0.363701620     0.445583190     0.122287560 
H17 H     0.457909410     0.468297520    -0.280341560 
H18 H     0.285392970     0.388920600    -0.409017610 
H19 H     0.192380370     0.366174360    -0.006467880 
H20 H     0.441144560     0.362910760    -0.028950650 
H21 H     0.533527800     0.385387210    -0.431941590 
H22 H     0.359866720     0.305613970    -0.555457460 
H23 H     0.269181920     0.283131650    -0.152560680 
H24 H     0.519711310     0.280600520    -0.181633690 
H25 H     0.609493000     0.302569270    -0.585537350 
H26 H     0.433870100     0.221742270    -0.700114450 
H27 H     0.347173820     0.199978960    -0.294730290 
H28 H     0.596622560     0.198129430    -0.328725140 
H29 H     0.686148810     0.219205970    -0.736346050 
H30 H     0.585434810     0.135141110    -0.851489760 
H31 H     0.453898410     0.053286440    -0.750724000 
H32 H     0.380243720    -0.034493170    -0.760268370 
H33 H     0.202044340    -0.121295360    -0.491575440 
H34 H     0.000823470    -0.048737640     0.359946850 
H35 H     0.178734350     0.038989870     0.095143420 

#END
data_-152.731_gel25_4_123_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 5.5736
_cell_length_b 46.1845
_cell_length_c 4.172
_cell_angle_alpha 90.0
_cell_angle_beta 87.5148
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.951706660     0.588955010     0.944719430 
C2 C     1.201586770     0.599250960     0.829109790 
C3 C     1.209820210     0.631518750     0.745570460 
C4 C     1.459067380     0.642048250     0.629970090 
C5 C     1.467305740     0.674308030     0.546584650 
C6 C     1.716882390     0.684825650     0.432170470 
C7 C     1.725427140     0.717078090     0.348532070 
C8 C     1.975451640     0.727585220     0.235972160 
C9 C     1.984268380     0.759818460     0.151474330 
C10 C     2.234856840     0.770315730     0.041354560 
C11 C     2.243679570     0.802506140    -0.045018310 
C12 C     2.494925870     0.812997500    -0.152228640 
C13 C     2.502590220     0.845081290    -0.242876660 
C14 C     2.755516230     0.855126530    -0.348071620 
C15 C     2.942668710     0.903217700    -0.331855680 
C16 C     3.083486240     0.954630270    -0.391279090 
C17 C     3.021049520     0.981748550    -0.516846140 
C18 C     3.159594870     1.005974960    -0.464939200 
C19 C     3.363089120     1.003209120    -0.285624690 
C20 C     3.428165970     0.976625490    -0.159195590 
C21 C     3.289660700     0.952283240    -0.210680940 
N1 N     2.766789820     0.885556630    -0.440891850 
N2 N     2.933976210     0.931328700    -0.455073300 
N3 N     3.511073890     1.028814960    -0.229938660 
O1 O     3.089904740     0.895142490    -0.143985770 
O2 O     3.681681350     1.026065580    -0.056779870 
O3 O     3.455468140     1.051514130    -0.360091940 
H1 H     0.951023330     0.565877830     1.003031400 
H2 H     0.888725050     0.600742490     1.159820720 
H3 H     0.820612300     0.592465460     0.760789370 
H4 H     1.262600850     0.586669390     0.618115290 
H5 H     1.330374280     0.594824520     1.014332350 
H6 H     1.148624290     0.644131980     0.956557850 
H7 H     1.081070140     0.635969210     0.560039680 
H8 H     1.520170810     0.629426600     0.419057830 
H9 H     1.587660970     0.637581530     0.815610430 
H10 H     1.405717500     0.686930350     0.757266770 
H11 H     1.339185450     0.678773040     0.360377410 
H12 H     1.778585310     0.672187700     0.221672020 
H13 H     1.844880350     0.680367640     0.618570830 
H14 H     1.662925540     0.729716450     0.558662910 
H15 H     1.598170780     0.721526210     0.161222240 
H16 H     2.038200990     0.714906710     0.026291880 
H17 H     2.102507790     0.723176440     0.423667360 
H18 H     1.920405600     0.772501970     0.360601530 
H19 H     1.858250400     0.764206040    -0.037479070 
H20 H     2.299143120     0.757558570    -0.166936810 
H21 H     2.360603020     0.766023980     0.230956950 
H22 H     2.177974880     0.815288590     0.162395220 
H23 H     2.119504970     0.806767150    -0.236379600 
H24 H     2.561200480     0.800084010    -0.358195890 
H25 H     2.618841250     0.808926120     0.040212510 
H26 H     2.435994000     0.858250050    -0.039165810 
H27 H     2.383650630     0.849118230    -0.439938380 
H28 H     2.821477070     0.842437940    -0.554239210 
H29 H     2.879693340     0.851895580    -0.155389130 
H30 H     2.648140970     0.892997880    -0.596231370 
H31 H     2.804333180     0.935669880    -0.609259120 
H32 H     2.862090960     0.983709050    -0.656436050 
H33 H     3.113647180     1.026912960    -0.560138260 
H34 H     3.587383040     0.975280130    -0.021041670 
H35 H     3.337424350     0.931518580    -0.114462550 

#END
data_-152.655_gel25_14_4567_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.1262
_cell_length_b 4.2913
_cell_length_c 56.9169
_cell_angle_alpha 90.0
_cell_angle_beta 97.8664
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.331614220     0.156940120     0.146661720 
C2 C     0.231014540     0.249071450     0.164918990 
C3 C     0.316570050     0.364878190     0.188299530 
C4 C     0.216950970     0.457972640     0.206679410 
C5 C     0.302482790     0.573856100     0.230048360 
C6 C     0.202671320     0.667959220     0.248376900 
C7 C     0.288022860     0.783761790     0.271761230 
C8 C     0.187967750     0.879452070     0.290012550 
C9 C     0.273118130     0.994627180     0.313431400 
C10 C     0.172766590     1.092415000     0.331582740 
C11 C     0.257777470     1.205923010     0.355060180 
C12 C     0.157096410     1.306236390     0.373095470 
C13 C     0.242366630     1.415309770     0.396668840 
C14 C     0.139588040     1.515576140     0.414391610 
C15 C     0.186475950     1.487062000     0.457869170 
C16 C     0.272595810     1.520157240     0.501603750 
C17 C     0.377977040     1.661493340     0.518663060 
C18 C     0.381802130     1.596191870     0.542513620 
C19 C     0.279408210     1.387461530     0.549508880 
C20 C     0.174275520     1.245111210     0.532958070 
C21 C     0.170072450     1.310049530     0.509025310 
N1 N     0.218345000     1.615780330     0.437167420 
N2 N     0.276533770     1.598956400     0.477942140 
N3 N     0.282940780     1.316804110     0.574781660 
O1 O     0.088371100     1.296407670     0.458584140 
O2 O     0.195742270     1.121827120     0.580327640 
O3 O     0.373071970     1.457040590     0.588912220 
H1 H     0.267738260     0.075616010     0.130148070 
H2 H     0.398928510     0.354541880     0.142359760 
H3 H     0.407267680    -0.030287010     0.153423050 
H4 H     0.162520000     0.049310900     0.168504910 
H5 H     0.153988910     0.431150130     0.157485330 
H6 H     0.385246760     0.564714880     0.184727950 
H7 H     0.393641060     0.182712720     0.195762490 
H8 H     0.148298800     0.258101470     0.210240000 
H9 H     0.139915710     0.640055400     0.199197440 
H10 H     0.371384150     0.773312750     0.226485170 
H11 H     0.379265010     0.391565770     0.237567770 
H12 H     0.133668810     0.468615520     0.251925630 
H13 H     0.125973340     0.850374700     0.240849670 
H14 H     0.357434010     0.982427680     0.268207300 
H15 H     0.364303900     0.600965480     0.279343760 
H16 H     0.118320530     0.681036430     0.293528930 
H17 H     0.111903370     1.062658060     0.282430870 
H18 H     0.343347040     1.192090740     0.309912210 
H19 H     0.348578370     0.810859530     0.321085380 
H20 H     0.102120590     0.895402130     0.335031770 
H21 H     0.097720530     1.277066200     0.323949770 
H22 H     0.329216090     1.401693350     0.351626760 
H23 H     0.331914000     1.020540580     0.362796890 
H24 H     0.085009730     1.111145030     0.376400850 
H25 H     0.083634460     1.493349650     0.365417180 
H26 H     0.315315150     1.609901710     0.393609420 
H27 H     0.313133550     1.226950520     0.404670780 
H28 H     0.068291830     1.321399480     0.417832600 
H29 H     0.068351090     1.707581500     0.407215060 
H30 H     0.300319970     1.772804040     0.437270050 
H31 H     0.354472190     1.756745050     0.475296920 
H32 H     0.457422830     1.823940920     0.513051990 
H33 H     0.462184590     1.703054630     0.555783750 
H34 H     0.096442570     1.084218250     0.539030300 
H35 H     0.089355040     1.201895770     0.495961920 

#END
data_-152.465_gel25_2_8090_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.4855
_cell_length_b 11.6286
_cell_length_c 29.4098
_cell_angle_alpha 72.4119
_cell_angle_beta 64.0481
_cell_angle_gamma 21.1991
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.053047570     0.099607830     0.731969820 
C2 C     1.200648420     0.051198200     0.756504760 
C3 C     1.036282710     0.131970010     0.817226290 
C4 C     1.182458360     0.084005390     0.842165110 
C5 C     1.018259890     0.164625860     0.902863820 
C6 C     1.165900210     0.115317490     0.927713270 
C7 C     1.001845120     0.195980470     0.988413970 
C8 C     1.151674330     0.144616340     1.013137680 
C9 C     0.987220380     0.225919110     1.073854990 
C10 C     1.139889270     0.171866750     1.098420070 
C11 C     0.973904560     0.254942670     1.159171970 
C12 C     1.129924750     0.197695670     1.183558090 
C13 C     0.959153880     0.285565810     1.244373310 
C14 C     1.120238070     0.225230110     1.267870010 
C15 C     0.783469930     0.528937500     1.356836810 
C16 C     0.435638220     0.802175400     1.453835010 
C17 C     0.293668200     0.837619360     1.506020280 
C18 C     0.100817520     1.036260510     1.550079190 
C19 C     0.048374060     1.202005410     1.542156550 
C20 C     0.186288470     1.170556710     1.490946840 
C21 C     0.379887620     0.971536290     1.446665500 
N1 N     0.956697970     0.312516000     1.325947710 
N2 N     0.626526130     0.597213650     1.411677030 
N3 N    -0.156396870     1.413499830     1.588719600 
O1 O     0.771806980     0.646610790     1.338071090 
O2 O    -0.197045120     1.555440950     1.580507780 
O3 O    -0.275268050     1.436113920     1.633218000 
H1 H     1.175200380     0.039861820     0.688626340 
H2 H     1.137147000    -0.062385720     0.739903790 
H3 H     0.730442370     0.359722360     0.748717890 
H4 H     1.120426590     0.210385070     0.746957500 
H5 H     1.524617610    -0.208849430     0.738095570 
H6 H     1.116195470    -0.027086850     0.826828770 
H7 H     0.712007530     0.392291950     0.835694950 
H8 H     1.102533980     0.243048440     0.832543680 
H9 H     1.506704420    -0.176323600     0.823661930 
H10 H     1.097429760     0.006113690     0.912499780 
H11 H     0.694048900     0.425190210     0.921396940 
H12 H     1.087071410     0.273577900     0.918039630 
H13 H     1.490123400    -0.145350760     0.909181100 
H14 H     1.079443330     0.038583480     0.998109670 
H15 H     0.677680200     0.457036260     1.006981780 
H16 H     1.074880590     0.301416920     1.003346320 
H17 H     1.475835150    -0.116669840     0.994615650 
H18 H     1.062248900     0.070361760     1.083687060 
H19 H     0.663177110     0.487732050     1.092413300 
H20 H     1.066309790     0.326341120     1.088411960 
H21 H     1.463908480    -0.090370230     1.079990040 
H22 H     1.045022770     0.102220930     1.169274810 
H23 H     0.650188900     0.517838550     1.177650800 
H24 H     1.061141020     0.348647430     1.173144440 
H25 H     1.453725510    -0.066023740     1.165344980 
H26 H     1.024780060     0.137021030     1.255359880 
H27 H     0.636964990     0.550480880     1.262794810 
H28 H     1.050229570     0.376619650     1.257857440 
H29 H     1.441963190    -0.038717840     1.251098220 
H30 H     0.960648420     0.220284350     1.342892930 
H31 H     0.652591360     0.486063040     1.422816100 
H32 H     0.335789730     0.707515870     1.511832040 
H33 H    -0.009698330     1.065636300     1.590346760 
H34 H     0.140375930     1.302904140     1.486296840 
H35 H     0.488702320     0.944311340     1.406703910 

#END
data_-152.450_gel25_15_13328_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 63.4417
_cell_length_b 4.2658
_cell_length_c 56.6925
_cell_angle_alpha 90.0
_cell_angle_beta 163.1722
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.081531170     0.429102900     0.939286690 
C2 C     0.131058170     0.473163450     0.970896270 
C3 C     0.090428350     0.592760990     0.905586750 
C4 C     0.139495240     0.637964680     0.936601250 
C5 C     0.098880600     0.757642030     0.871318560 
C6 C     0.148077830     0.803837680     0.902513350 
C7 C     0.107546370     0.923365410     0.837300040 
C8 C     0.156919590     0.971136630     0.868745370 
C9 C     0.116462390     1.089947120     0.803575260 
C10 C     0.166055580     1.139806440     0.835336710 
C11 C     0.125607900     1.256862330     0.770123780 
C12 C     0.175452160     1.309240190     0.802247540 
C13 C     0.134730950     1.421876320     0.736677190 
C14 C     0.185627250     1.473857420     0.770185560 
C15 C     0.157576820     1.421533220     0.697965650 
C16 C     0.112193410     1.441424490     0.607624750 
C17 C     0.057097660     1.569237250     0.534293350 
C18 C     0.050492580     1.482864840     0.503823500 
C19 C     0.099353810     1.266393760     0.546861060 
C20 C     0.154226630     1.137120350     0.619458460 
C21 C     0.161033310     1.223197050     0.650215900 
N1 N     0.147884080     1.576426750     0.708480990 
N2 N     0.114951780     1.541243690     0.633971740 
N3 N     0.092611500     1.173399130     0.514839400 
O1 O     0.199735630     1.203338830     0.740838520 
O2 O     0.141247860     1.012120170     0.558465800 
O3 O     0.038626770     1.262468220     0.446182540 
H1 H     0.111915000     0.344047810     0.987128180 
H2 H     0.055466500     0.650105530     0.916346550 
H3 H     0.038284860     0.259713670     0.889237520 
H4 H     0.157711480     0.250317080     0.995164450 
H5 H     0.174889030     0.637636910     1.022236970 
H6 H     0.063687370     0.815725330     0.881214670 
H7 H     0.046569420     0.428187940     0.854188310 
H8 H     0.166224510     0.414983710     0.960972630 
H9 H     0.183336460     0.802483990     0.988001160 
H10 H     0.072017980     0.980289150     0.846815850 
H11 H     0.055151390     0.592804540     0.819995640 
H12 H     0.174994670     0.581285450     0.927085330 
H13 H     0.191770930     0.968832560     0.953806940 
H14 H     0.080411040     1.145372950     0.812513800 
H15 H     0.064037370     0.757813570     0.786139450 
H16 H     0.184181490     0.749340770     0.893697120 
H17 H     0.200336030     1.137161130     0.919809400 
H18 H     0.088889330     1.310976080     0.778313650 
H19 H     0.073313340     0.923113040     0.752712450 
H20 H     0.193852930     0.919163500     0.860895260 
H21 H     0.209028530     1.307625970     0.885995850 
H22 H     0.097386000     1.476496780     0.744122710 
H23 H     0.083041600     1.087942420     0.719776480 
H24 H     0.204024120     1.090201980     0.828730840 
H25 H     0.217737840     1.480032850     0.852243920 
H26 H     0.105697160     1.640452880     0.709478590 
H27 H     0.093676720     1.248723630     0.687611800 
H28 H     0.213828330     1.255844230     0.796151610 
H29 H     0.226926520     1.649728720     0.818654590 
H30 H     0.112519920     1.755873310     0.671821130 
H31 H     0.081852370     1.722661390     0.602380680 
H32 H     0.019223540     1.737853110     0.501121360 
H33 H     0.008416050     1.579183390     0.447580690 
H34 H     0.191217880     0.969674870     0.651268640 
H35 H     0.203233340     1.125399080     0.706379780 

#END
data_-152.380_gel25_1_607_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 29.7041
_cell_length_b 4.7533
_cell_length_c 24.3581
_cell_angle_alpha 57.9827
_cell_angle_beta 160.7864
_cell_angle_gamma 136.8623
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.742527930     0.319691890     0.475279580 
C2 C     0.839627180     0.505073060     0.626629260 
C3 C     1.006006130     0.541623450     0.825268860 
C4 C     1.104345660     0.727340500     0.977904240 
C5 C     1.270743760     0.764094170     1.176532060 
C6 C     1.369638360     0.951981750     1.329542690 
C7 C     1.535983210     0.988697420     1.528193420 
C8 C     1.635772940     1.179932220     1.681814600 
C9 C     1.801714370     1.215582420     1.880236080 
C10 C     1.902698130     1.411209220     2.034675890 
C11 C     2.067556720     1.443794450     2.232327240 
C12 C     2.169995580     1.644667570     2.387775900 
C13 C     2.331936660     1.668753210     2.583084890 
C14 C     2.433052330     1.872684170     2.736815110 
C15 C     2.486073790     1.393777840     2.873234730 
C16 C     2.617257210     1.075224960     3.079847120 
C17 C     2.817615830     1.262312560     3.291701110 
C18 C     2.794663440     0.886048990     3.318318270 
C19 C     2.569352870     0.315699240     3.131711500 
C20 C     2.368899490     0.121437500     2.920783510 
C21 C     2.391207190     0.497493920     2.893439120 
N1 N     2.584998400     1.890076160     2.922083320 
N2 N     2.656270540     1.482654610     3.067872600 
N3 N     2.543636620    -0.086060130     3.158621980 
O1 O     2.271208390     0.924549520     2.679611530 
O2 O     2.344594050    -0.579955050     2.994302420 
O3 O     2.722994970     0.095724790     3.344179900 
H1 H     0.624655980     0.297880740     0.335182700 
H2 H     0.888500480     0.626061600     0.581797760 
H3 H     0.639997080    -0.109137680     0.392380990 
H4 H     0.689864620     0.198729690     0.514961260 
H5 H     0.936268680     0.928617290     0.702679080 
H6 H     1.155900890     0.847879170     0.937065770 
H7 H     0.909391410     0.117769280     0.749317180 
H8 H     0.954400460     0.421043610     0.866028680 
H9 H     1.200854920     1.151088580     1.053704840 
H10 H     1.420430150     1.069434890     1.288134980 
H11 H     1.174134950     0.340063900     1.100785780 
H12 H     1.219973860     0.646991160     1.217934040 
H13 H     1.466334070     1.376187670     1.405331130 
H14 H     1.685222040     1.292127110     1.639351250 
H15 H     1.439077400     0.563982320     1.452436110 
H16 H     1.486565060     0.877310530     1.570615190 
H17 H     1.733024040     1.605173750     1.757845850 
H18 H     1.950338400     1.515987010     1.990826020 
H19 H     1.704130120     0.789615970     1.804202960 
H20 H     1.754124490     1.112262200     1.923998100 
H21 H     2.001069130     1.838285200     2.111398150 
H22 H     2.215428290     1.739742380     2.342310850 
H23 H     1.968753370     1.015850330     2.155648890 
H24 H     2.022134220     1.351020440     2.277542970 
H25 H     2.270359880     2.074843730     2.465890120 
H26 H     2.480287510     1.959764460     2.694302630 
H27 H     2.231007850     1.237579260     2.505777200 
H28 H     2.286393110     1.579410990     2.627898980 
H29 H     2.538822000     2.307568850     2.820749920 
H30 H     2.763540530     2.270395870     3.084352360 
H31 H     2.829678250     1.889685470     3.220001470 
H32 H     2.992634910     1.707777240     3.436299800 
H33 H     2.947061860     1.024265910     3.480023770 
H34 H     2.196685440    -0.324465670     2.779589010 
H35 H     2.237802980     0.354305160     2.731241450 

#END
data_-152.379_gel25_2_1630_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 28.911
_cell_length_b 20.7505
_cell_length_c 4.1722
_cell_angle_alpha 145.7199
_cell_angle_beta 87.4081
_cell_angle_gamma 71.5008
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.215258100     0.160377870    -0.012254930 
C2 C     0.233669930     0.257132560     0.345167560 
C3 C     0.300525380     0.172279960     0.026512100 
C4 C     0.319426260     0.268030650     0.379827520 
C5 C     0.386263910     0.183186600     0.061072700 
C6 C     0.405125770     0.278984580     0.413322780 
C7 C     0.471945930     0.194333190     0.095439990 
C8 C     0.490764370     0.290149710     0.445822250 
C9 C     0.557548110     0.205783000     0.129786020 
C10 C     0.576317930     0.301600170     0.477621070 
C11 C     0.643029010     0.217588190     0.164834100 
C12 C     0.661753080     0.313381580     0.509531200 
C13 C     0.728297320     0.229668570     0.202696340 
C14 C     0.746063530     0.327355660     0.553003730 
C15 C     0.836832200     0.300754920     0.343226130 
C16 C     0.937378220     0.238505290     0.056527660 
C17 C     0.996719520     0.132054540    -0.297054480 
C18 C     1.040060870     0.143562810    -0.343677440 
C19 C     1.024196290     0.262565890    -0.034530160 
C20 C     0.965831160     0.369043300     0.317383270 
C21 C     0.922246400     0.357867260     0.365134230 
N1 N     0.809175040     0.250600470     0.277047390 
N2 N     0.896502710     0.218515990     0.078978660 
N3 N     1.069935930     0.275568480    -0.081225430 
O1 O     0.811775640     0.405773730     0.601357220 
O2 O     1.053922720     0.386594420     0.236119970 
O3 O     1.121606310     0.174486220    -0.435389090 
H1 H     0.167379540     0.223617450     0.224684740 
H2 H     0.238636410     0.070151270    -0.564407090 
H3 H     0.225917520     0.111277520     0.021853220 
H4 H     0.208655550     0.348396370     0.899885740 
H5 H     0.221152140     0.307818720     0.318831850 
H6 H     0.325607510     0.080837070    -0.528880320 
H7 H     0.313094460     0.121574070     0.053000380 
H8 H     0.294327560     0.359448010     0.935106110 
H9 H     0.306825160     0.318701530     0.353199240 
H10 H     0.411373050     0.091572100    -0.494544400 
H11 H     0.398859170     0.132804740     0.089163290 
H12 H     0.379981360     0.370677630     0.969051890 
H13 H     0.392545140     0.329266190     0.384697240 
H14 H     0.497106030     0.102316140    -0.460853420 
H15 H     0.484502770     0.144529020     0.126486950 
H16 H     0.465514430     0.382349670     1.002370780 
H17 H     0.478288140     0.339696550     0.413415300 
H18 H     0.582829310     0.113122700    -0.427552960 
H19 H     0.569975810     0.156925160     0.165663550 
H20 H     0.550872310     0.394580770     1.035373260 
H21 H     0.564085780     0.349964370     0.439131210 
H22 H     0.668554760     0.123983820    -0.393943130 
H23 H     0.655189260     0.170245710     0.208353380 
H24 H     0.635937810     0.407476480     1.068853710 
H25 H     0.649977360     0.359899040     0.461506870 
H26 H     0.754660300     0.134913390    -0.357416390 
H27 H     0.739966790     0.186082160     0.264433110 
H28 H     0.720716590     0.420643940     1.109065370 
H29 H     0.736008520     0.371399560     0.493331400 
H30 H     0.831336130     0.163396950     0.060752850 
H31 H     0.912734110     0.133665340    -0.123356360 
H32 H     1.008698200     0.039627000    -0.536523190 
H33 H     1.085768260     0.062608130    -0.613407100 
H34 H     0.955115250     0.459974890     0.551153520 
H35 H     0.876808850     0.439355510     0.635716020 

#END
data_-152.371_gel25_14_461_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 23.1726
_cell_length_b 4.5215
_cell_length_c 51.4766
_cell_angle_alpha 90.0
_cell_angle_beta 24.5058
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.007852790     0.502741030     0.098468400 
C2 C    -0.024232270     0.315517490     0.129740930 
C3 C    -0.074008770     0.494379850     0.173604080 
C4 C    -0.090879830     0.309089670     0.205184420 
C5 C    -0.140693320     0.487883820     0.249051560 
C6 C    -0.158010660     0.302040600     0.280774420 
C7 C    -0.207754890     0.480509600     0.324636040 
C8 C    -0.225780650     0.293915440     0.356587370 
C9 C    -0.275201270     0.472105190     0.400356250 
C10 C    -0.294165660     0.284570760     0.432611860 
C11 C    -0.342799910     0.462752830     0.476113430 
C12 C    -0.362895820     0.274144470     0.508739670 
C13 C    -0.409559330     0.453470220     0.551490650 
C14 C    -0.429518480     0.260429500     0.583795700 
C15 C    -0.377588500     0.595666850     0.598791500 
C16 C    -0.370372440     0.938924100     0.634126250 
C17 C    -0.453383800     1.069694700     0.687493840 
C18 C    -0.396036220     1.258604190     0.682187940 
C19 C    -0.254148620     1.318359120     0.622992800 
C20 C    -0.170132700     1.191565400     0.569615250 
C21 C    -0.227255250     1.001971880     0.574747590 
N1 N    -0.471818790     0.427228680     0.624049050 
N2 N    -0.436575190     0.751275080     0.643675120 
N3 N    -0.192637270     1.518862710     0.617008860 
O1 O    -0.254606750     0.605537200     0.542807550 
O2 O    -0.065841610     1.547289260     0.565079000 
O3 O    -0.271748660     1.646625300     0.664368360 
H1 H     0.027575950     0.369625400     0.067508840 
H2 H    -0.106630560     0.605661100     0.133445760 
H3 H     0.067888010     0.680284930     0.070404640 
H4 H     0.075258840     0.209763240     0.093711180 
H5 H    -0.097891950     0.135171630     0.156220870 
H6 H    -0.173550680     0.600496320     0.209664250 
H7 H    -0.000300760     0.674857040     0.147134020 
H8 H     0.008667690     0.203013130     0.169108680 
H9 H    -0.164567040     0.128671220     0.231623060 
H10 H    -0.240094350     0.594493460     0.285051550 
H11 H    -0.066858610     0.667874680     0.222601140 
H12 H    -0.058653450     0.195204030     0.244781240 
H13 H    -0.231916570     0.122190500     0.307243390 
H14 H    -0.306873240     0.588219150     0.360504530 
H15 H    -0.133592400     0.659652740     0.298134730 
H16 H    -0.126760780     0.185673770     0.320729010 
H17 H    -0.300153160     0.115146910     0.383171180 
H18 H    -0.373884170     0.581593070     0.436043550 
H19 H    -0.200457040     0.649841870     0.373716970 
H20 H    -0.195662650     0.174137520     0.396940780 
H21 H    -0.369344740     0.107559570     0.459444670 
H22 H    -0.440857000     0.574899020     0.511578620 
H23 H    -0.267114410     0.638191230     0.449214300 
H24 H    -0.265119550     0.160510920     0.473279140 
H25 H    -0.439404470     0.099879380     0.536030170 
H26 H    -0.507097480     0.569116790     0.587086930 
H27 H    -0.331946480     0.622982520     0.524191900 
H28 H    -0.332178780     0.148378440     0.548641340 
H29 H    -0.508209310     0.090473260     0.612490460 
H30 H    -0.572724130     0.424632130     0.670586540 
H31 H    -0.539678740     0.726932670     0.688803170 
H32 H    -0.563935570     1.021912630     0.733471230 
H33 H    -0.458648790     1.360495050     0.722792070 
H34 H    -0.060331100     1.242936140     0.524392000 
H35 H    -0.163689330     0.901764760     0.533885330 

#END
data_-152.138_gel25_9_8249_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 52.0555
_cell_length_b 4.1915
_cell_length_c 10.6906
_cell_angle_alpha 90.0
_cell_angle_beta 112.2394
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.355266740     0.865575760     0.005664190 
C2 C     0.343654500     0.762376090     0.111149290 
C3 C     0.312828300     0.674965040     0.049450750 
C4 C     0.301012020     0.571050290     0.154109930 
C5 C     0.270198670     0.483549760     0.092419530 
C6 C     0.258440600     0.378540390     0.197169110 
C7 C     0.227625810     0.291095300     0.135661490 
C8 C     0.215951380     0.184377330     0.240502220 
C9 C     0.185121680     0.097551010     0.179235390 
C10 C     0.173553740    -0.011418740     0.284175060 
C11 C     0.142688360    -0.096541850     0.223154960 
C12 C     0.131242290    -0.208214940     0.328192550 
C13 C     0.100295360    -0.288716880     0.267195050 
C14 C     0.089320760    -0.400938720     0.373874790 
C15 C     0.042420980    -0.346834190     0.374885780 
C16 C    -0.008201230    -0.344128120     0.336864880 
C17 C    -0.034176660    -0.468969880     0.254033520 
C18 C    -0.057835150    -0.396205390     0.277697680 
C19 C    -0.055644060    -0.196538410     0.385239880 
C20 C    -0.030188090    -0.070506700     0.468411390 
C21 C    -0.006416270    -0.142975110     0.445017910 
N1 N     0.059731380    -0.474164880     0.318474930 
N2 N     0.014588480    -0.429487540     0.305877360 
N3 N    -0.080665010    -0.118018810     0.410835740 
O1 O     0.050654840    -0.180809380     0.475840590 
O2 O    -0.078258150     0.066982820     0.503369790 
O3 O    -0.102568170    -0.242132400     0.338053040 
H1 H     0.377292500     0.926151520     0.052389920 
H2 H     0.353051480     0.675292930    -0.067794310 
H3 H     0.344272420     1.075080680    -0.050319630 
H4 H     0.346695760     0.954208810     0.185120920 
H5 H     0.355468290     0.557451620     0.167979070 
H6 H     0.309758430     0.483099240    -0.024678030 
H7 H     0.300982280     0.880003790    -0.007390540 
H8 H     0.304091400     0.762949720     0.228207460 
H9 H     0.312875160     0.366091850     0.210904220 
H10 H     0.267106560     0.292120220     0.018106990 
H11 H     0.258318260     0.688690920     0.035899970 
H12 H     0.261553950     0.569826510     0.271556910 
H13 H     0.270321640     0.173284010     0.253599280 
H14 H     0.224492540     0.100577230     0.060920110 
H15 H     0.215723090     0.496688570     0.079679610 
H16 H     0.219138130     0.374572120     0.315416290 
H17 H     0.227833920    -0.021589510     0.296269940 
H18 H     0.181901800    -0.091560830     0.103821740 
H19 H     0.173215670     0.304011500     0.124110510 
H20 H     0.176871880     0.177111050     0.359889970 
H21 H     0.185400890    -0.218684360     0.338904340 
H22 H     0.139305110    -0.283640530     0.146774940 
H23 H     0.130810170     0.111347630     0.169384300 
H24 H     0.134797550    -0.022009960     0.405024080 
H25 H     0.142997940    -0.417698760     0.381329640 
H26 H     0.096432010    -0.474100420     0.189816550 
H27 H     0.088424130    -0.078312380     0.216877440 
H28 H     0.092673420    -0.215429750     0.450068770 
H29 H     0.100367230    -0.614671360     0.425236710 
H30 H     0.052167820    -0.610382360     0.234926250 
H31 H     0.010078790    -0.568374060     0.223303360 
H32 H    -0.035696940    -0.624438330     0.170384250 
H33 H    -0.077899830    -0.490407030     0.214816320 
H34 H    -0.029261000     0.083718710     0.551022720 
H35 H     0.013476040    -0.047456710     0.508463610 

#END
data_-151.679_gel25_15_17930_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 20.3171
_cell_length_b 4.4729
_cell_length_c 52.7611
_cell_angle_alpha 90.0
_cell_angle_beta 112.0314
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.236322810     0.888582450     0.899688990 
C2 C     0.250169990     0.699882740     0.878018070 
C3 C     0.274609800     0.885544500     0.858791740 
C4 C     0.288683760     0.698859300     0.837050920 
C5 C     0.313142520     0.884459140     0.817838500 
C6 C     0.327449260     0.697289440     0.796173820 
C7 C     0.351880520     0.882548450     0.776935030 
C8 C     0.366554810     0.694737450     0.755388670 
C9 C     0.390829970     0.879660850     0.736086810 
C10 C     0.405990450     0.691055110     0.714695470 
C11 C     0.429870800     0.875843640     0.695278360 
C12 C     0.445616730     0.686339520     0.674070060 
C13 C     0.468480110     0.871970600     0.654437730 
C14 C     0.484207920     0.678003380     0.633488770 
C15 C     0.454824920     0.984268920     0.592059700 
C16 C     0.448127420     1.312080520     0.552561300 
C17 C     0.489718910     1.479812410     0.541579580 
C18 C     0.458500060     1.645458420     0.517975710 
C19 C     0.384890130     1.644341640     0.505100520 
C20 C     0.342748390     1.480185720     0.515587270 
C21 C     0.373860270     1.313754070     0.539250050 
N1 N     0.505000650     0.850401970     0.614235430 
N2 N     0.483890620     1.151532190     0.576425490 
N3 N     0.351405430     1.819867360     0.480068540 
O1 O     0.391308840     0.956928940     0.586516370 
O2 O     0.286959520     1.798249620     0.468129010 
O3 O     0.389881760     1.978308070     0.472533710 
H1 H     0.219051840     0.750553460     0.913143150 
H2 H     0.284292580     1.008175610     0.912467510 
H3 H     0.195013770     1.055569160     0.890203740 
H4 H     0.201815030     0.577398430     0.865923510 
H5 H     0.290400150     0.529822930     0.888050620 
H6 H     0.322985260     1.008400880     0.870879840 
H7 H     0.234355560     1.055726260     0.848726360 
H8 H     0.240303520     0.576043640     0.824974990 
H9 H     0.328924270     0.528735860     0.847136460 
H10 H     0.361437600     1.007791190     0.829916070 
H11 H     0.272838860     1.054123770     0.807695920 
H12 H     0.279179350     0.573736490     0.784111220 
H13 H     0.367785740     0.527778810     0.806331780 
H14 H     0.400011410     1.006947290     0.789001440 
H15 H     0.311432480     1.051299330     0.766689120 
H16 H     0.318480370     0.569820390     0.743360980 
H17 H     0.407102940     0.526397090     0.765653390 
H18 H     0.438708470     1.005785540     0.748115150 
H19 H     0.350119530     1.046893660     0.725702980 
H20 H     0.358214360     0.564010930     0.702739960 
H21 H     0.446911080     0.524619450     0.725096590 
H22 H     0.477388400     1.004548190     0.707214840 
H23 H     0.388732770     1.040601080     0.684706690 
H24 H     0.398257250     0.556189980     0.662267170 
H25 H     0.487158410     0.522886850     0.684651100 
H26 H     0.515705610     1.004089340     0.665990420 
H27 H     0.426499890     1.030416020     0.643358210 
H28 H     0.437055220     0.549503970     0.621592720 
H29 H     0.526833330     0.519180940     0.643737830 
H30 H     0.557063360     0.878128890     0.618170550 
H31 H     0.537280430     1.159006160     0.582905910 
H32 H     0.547080910     1.479447650     0.551753680 
H33 H     0.489836260     1.775251760     0.509344720 
H34 H     0.285740760     1.484492700     0.505045280 
H35 H     0.342016250     1.185245080     0.547656200 

#END
data_-151.493_gel25_33_6939_final 
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 10.6404
_cell_length_b 4.1895
_cell_length_c 48.6435
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.740141570     0.552112700     0.629374330 
C2 C     0.612420720     0.644238000     0.641437670 
C3 C     0.618294690     0.722894110     0.672141050 
C4 C     0.491030820     0.815701700     0.684406820 
C5 C     0.496918840     0.894452000     0.715097630 
C6 C     0.369658550     0.988372180     0.727308140 
C7 C     0.375360920     1.067055430     0.758000740 
C8 C     0.248143390     1.162712330     0.770132080 
C9 C     0.253582850     1.240756310     0.800838790 
C10 C     0.126436270     1.338701840     0.812869420 
C11 C     0.131579560     1.415013480     0.843608500 
C12 C     0.004528380     1.515705410     0.855524140 
C13 C     0.009545190     1.587362100     0.886334150 
C14 C    -0.118314710     1.688694290     0.897786240 
C15 C    -0.204648120     1.621183810     0.944248790 
C16 C    -0.258504890     1.603882390     0.994457740 
C17 C    -0.223515480     1.724698540     1.020340510 
C18 C    -0.290432540     1.645507150     1.043712530 
C19 C    -0.393613030     1.443379050     1.041324320 
C20 C    -0.429893180     1.321236850     1.015955200 
C21 C    -0.363038670     1.400152270     0.992470550 
N1 N    -0.116418130     1.753287350     0.927244140 
N2 N    -0.185878750     1.695660830     0.971960470 
N3 N    -0.464948730     1.358046440     1.066040430 
O1 O    -0.291202940     1.457831690     0.935871020 
O2 O    -0.550616160     1.164647000     1.063575270 
O3 O    -0.434676730     1.485267550     1.087764550 
H1 H     0.733274470     0.497632860     0.607447510 
H2 H     0.808197920     0.745909440     0.631806670 
H3 H     0.778575300     0.341564690     0.639699970 
H4 H     0.545344760     0.449194660     0.638181360 
H5 H     0.574649240     0.850486490     0.630288710 
H6 H     0.685476850     0.917968440     0.675425490 
H7 H     0.656020980     0.516519010     0.683321790 
H8 H     0.423897410     0.620599500     0.681112760 
H9 H     0.453383200     1.022006280     0.673208720 
H10 H     0.564249710     1.089092210     0.718402730 
H11 H     0.534261260     0.687941190     0.726313230 
H12 H     0.302288880     0.793879420     0.723982420 
H13 H     0.332405980     1.195003850     0.716091950 
H14 H     0.443057020     1.260793500     0.761343660 
H15 H     0.412127460     0.860051090     0.769238960 
H16 H     0.180366790     0.969308700     0.766737130 
H17 H     0.211552320     1.370094960     0.758914210 
H18 H     0.321811740     1.433093870     0.804262960 
H19 H     0.289490710     1.032831810     0.812080630 
H20 H     0.058075690     1.146967820     0.809349570 
H21 H     0.090812720     1.547431440     0.801686910 
H22 H     0.200504530     1.605330370     0.847188200 
H23 H     0.166190350     1.205589700     0.854823070 
H24 H    -0.064549760     1.326324440     0.851776480 
H25 H    -0.029680530     1.726712020     0.844433370 
H26 H     0.078627630     1.775830120     0.890385110 
H27 H     0.040723500     1.375218040     0.897545360 
H28 H    -0.187122300     1.499965790     0.894240030 
H29 H    -0.152051770     1.903769500     0.887405870 
H30 H    -0.046150040     1.887078650     0.934919100 
H31 H    -0.111034970     1.832997530     0.976609840 
H32 H    -0.142921600     1.882126160     1.022015870 
H33 H    -0.264502360     1.736568490     1.063703150 
H34 H    -0.510538850     1.164936560     1.014869160 
H35 H    -0.389846840     1.307716400     0.972649340 

#END
data_-151.150_gel25_33_327_final 
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 9.2325
_cell_length_b 57.1157
_cell_length_c 4.1452
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.231889730     0.923570040     0.520474450 
C2 C     0.139327890     0.902595590     0.621321280 
C3 C     0.228892610     0.880636920     0.692206720 
C4 C     0.137338760     0.859557360     0.793650290 
C5 C     0.226885430     0.837609210     0.864632950 
C6 C     0.135207280     0.816570300     0.967214250 
C7 C     0.224573540     0.794603250     1.038144670 
C8 C     0.132757160     0.773626160     1.142496920 
C9 C     0.221889020     0.751623920     1.212800660 
C10 C     0.129914700     0.730727010     1.319484410 
C11 C     0.218808270     0.708673210     1.388055660 
C12 C     0.126670290     0.687869200     1.497534880 
C13 C     0.215543790     0.665752160     1.561397490 
C14 C     0.121373300     0.645211050     1.671714200 
C15 C     0.162928930     0.603187660     1.586841700 
C16 C     0.246642410     0.561453670     1.553204730 
C17 C     0.356177180     0.545996510     1.654942220 
C18 C     0.354322820     0.522714090     1.564372930 
C19 C     0.241981160     0.514679220     1.369941260 
C20 C     0.132591410     0.529641560     1.266617580 
C21 C     0.134062850     0.552999550     1.356989290 
N1 N     0.203400900     0.623790100     1.729065630 
N2 N     0.256824930     0.584642520     1.655446210 
N3 N     0.239424210     0.490005080     1.272606040 
O1 O     0.055000800     0.601308840     1.420014950 
O2 O     0.150517830     0.484076030     1.068852160 
O3 O     0.326521920     0.476725270     1.400851720 
H1 H     0.165309600     0.938998010     0.471790290 
H2 H     0.309391710     0.928213680     0.709701820 
H3 H     0.293823190     0.919682150     0.301840460 
H4 H     0.060565940     0.898649090     0.430966620 
H5 H     0.075765230     0.907150440     0.835772090 
H6 H     0.307835790     0.884572880     0.882576180 
H7 H     0.292493370     0.876054500     0.477623620 
H8 H     0.058417610     0.855633080     0.603251010 
H9 H     0.073768180     0.864159960     1.008159960 
H10 H     0.306023470     0.841544200     1.054545810 
H11 H     0.290196690     0.832964860     0.649936630 
H12 H     0.055978200     0.812646720     0.777459030 
H13 H     0.071985650     0.821223610     1.182025060 
H14 H     0.304158460     0.798545320     1.227105210 
H15 H     0.287365700     0.789887750     0.822993500 
H16 H     0.052959080     0.769714530     0.953894670 
H17 H     0.070200330     0.778343340     1.358009720 
H18 H     0.302194290     0.755557220     1.400279800 
H19 H     0.283823120     0.746824450     0.996793040 
H20 H     0.049233440     0.726851250     1.132651150 
H21 H     0.068436110     0.735509840     1.536265110 
H22 H     0.300183480     0.712558880     1.573393640 
H23 H     0.279356430     0.703770900     1.170652540 
H24 H     0.044710050     0.684091950     1.313199220 
H25 H     0.066881140     0.692718650     1.716469520 
H26 H     0.298304710     0.669307660     1.744731350 
H27 H     0.272631510     0.660527070     1.341542960 
H28 H     0.040233110     0.641311730     1.487961430 
H29 H     0.064030380     0.649583970     1.894530990 
H30 H     0.293398960     0.624676300     1.865452760 
H31 H     0.343086360     0.588166310     1.796451380 
H32 H     0.443383860     0.552410480     1.806482530 
H33 H     0.437799260     0.510672550     1.640762410 
H34 H     0.047010810     0.522795350     1.115820580 
H35 H     0.050169810     0.564835240     1.279165710 

#END
data_-151.143_gel25_14_3461_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 33.0869
_cell_length_b 4.4135
_cell_length_c 19.2011
_cell_angle_alpha 90.0
_cell_angle_beta 50.9899
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.278154100     0.793412060     0.078734380 
C2 C     0.304046430     0.863733680    -0.019237150 
C3 C     0.361803760     0.779876940    -0.083631730 
C4 C     0.388066230     0.849015490    -0.181832380 
C5 C     0.445799380     0.765069170    -0.246205660 
C6 C     0.471956300     0.833305520    -0.344416510 
C7 C     0.529697540     0.749633580    -0.408880580 
C8 C     0.555702100     0.816414840    -0.507101990 
C9 C     0.613477230     0.733576790    -0.571659030 
C10 C     0.639287520     0.798421900    -0.669893940 
C11 C     0.697132980     0.717353310    -0.734479840 
C12 C     0.722720940     0.779860560    -0.832736980 
C13 C     0.780708190     0.702760870    -0.897028930 
C14 C     0.805440380     0.765875720    -0.994874500 
C15 C     0.895476810     0.865301420    -1.056413200 
C16 C     0.991164510     0.881511940    -1.134611220 
C17 C     1.039515390     0.773786120    -1.210844690 
C18 C     1.085471840     0.879706420    -1.232402910 
C19 C     1.083340930     1.095821000    -1.177411390 
C20 C     1.035997080     1.205514220    -1.101754480 
C21 C     0.989829490     1.099889490    -1.079925840 
N1 N     0.860959500     0.698829740    -1.057404210 
N2 N     0.946734060     0.762591890    -1.117767470 
N3 N     1.131944850     1.208933990    -1.199819790 
O1 O     0.882556050     1.082553520    -1.007349170 
O2 O     1.128963780     1.409401830    -1.152606900 
O3 O     1.172792080     1.096167510    -1.264561290 
H1 H     0.236972020     0.855061740     0.123182170 
H2 H     0.280845710     0.551789460     0.088095150 
H3 H     0.296902210     0.917922100     0.100814930 
H4 H     0.299775410     1.105545870    -0.026382560 
H5 H     0.283731190     0.742312310    -0.038941040 
H6 H     0.366125210     0.537902550    -0.076489650 
H7 H     0.382180300     0.901444090    -0.063998490 
H8 H     0.383725420     1.090958970    -0.188928210 
H9 H     0.367655040     0.727420270    -0.201384760 
H10 H     0.450156570     0.523269560    -0.238981520 
H11 H     0.466251480     0.887189180    -0.226820320 
H12 H     0.467560980     1.075037180    -0.351636430 
H13 H     0.451500680     0.710979550    -0.363767820 
H14 H     0.534117880     0.508132630    -0.401447400 
H15 H     0.550207300     0.872834110    -0.389779310 
H16 H     0.551185180     1.057754840    -0.514511640 
H17 H     0.535225970     0.692686190    -0.526193280 
H18 H     0.618039070     0.492571250    -0.563962120 
H19 H     0.634016300     0.858552370    -0.552903890 
H20 H     0.634547700     1.039121620    -0.677538070 
H21 H     0.618852560     0.672421580    -0.688704010 
H22 H     0.701973090     0.477133650    -0.726512980 
H23 H     0.717654570     0.845113230    -0.716172960 
H24 H     0.717566510     1.019553180    -0.840558320 
H25 H     0.702421460     0.650269070    -0.851245540 
H26 H     0.786436200     0.463699990    -0.889691450 
H27 H     0.801312260     0.836831680    -0.880173150 
H28 H     0.800658940     1.004630920    -1.003014770 
H29 H     0.786466550     0.632088220    -1.014940990 
H30 H     0.873079900     0.520576780    -1.098912530 
H31 H     0.953051040     0.580305820    -1.155111050 
H32 H     1.040817790     0.605232190    -1.253348420 
H33 H     1.122838450     0.798736380    -1.290719590 
H34 H     1.035815300     1.373365150    -1.060578860 
H35 H     0.952804310     1.182430330    -1.021565310 

#END
data_-150.946_gel25_19_2060_final 
loop_
_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 57.9903
_cell_length_b 4.1049
_cell_length_c 9.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.077880300     0.719071200     0.516267590 
C2 C     0.099027900     0.801568610     0.609103400 
C3 C     0.120538170     0.873341090     0.517644250 
C4 C     0.141787620     0.956504900     0.609464140 
C5 C     0.163287810     1.028377940     0.518026620 
C6 C     0.184500200     1.112692710     0.610001590 
C7 C     0.206019430     1.184485190     0.518742350 
C8 C     0.227175420     1.270596910     0.610902850 
C9 C     0.248728530     1.341716810     0.519861770 
C10 C     0.269811410     1.430196340     0.612242150 
C11 C     0.291412020     1.499521370     0.521397060 
C12 C     0.312410330     1.590841320     0.614014770 
C13 C     0.334062480     1.655389890     0.523079620 
C14 C     0.354809940     1.747445490     0.617796510 
C15 C     0.396438820     1.679456950     0.578958380 
C16 C     0.437664610     1.656581370     0.496127430 
C17 C     0.452790610     1.759893030     0.385172990 
C18 C     0.475972070     1.682720800     0.390174400 
C19 C     0.484238270     1.500294980     0.507139790 
C20 C     0.469604300     1.395670250     0.618009150 
C21 C     0.446348300     1.472627740     0.613391540 
N1 N     0.375782300     1.804982170     0.533705280 
N2 N     0.414556900     1.744927570     0.482548760 
N3 N     0.508808310     1.417192710     0.513058430 
O1 O     0.398693260     1.528704820     0.692672240 
O2 O     0.515177790     1.228911790     0.608836200 
O3 O     0.521566000     1.541020310     0.421697070 
H1 H     0.062780700     0.669373720     0.584231020 
H2 H     0.073513270     0.920313250     0.442867650 
H3 H     0.081024730     0.503748720     0.448620400 
H4 H     0.102709920     0.599353330     0.683835760 
H5 H     0.095222270     1.012783700     0.678384860 
H6 H     0.116866030     1.075586550     0.442728270 
H7 H     0.124370510     0.661984900     0.448318060 
H8 H     0.145448140     0.754236810     0.684358740 
H9 H     0.137935150     1.167799060     0.678760850 
H10 H     0.159615000     1.230183960     0.442904240 
H11 H     0.167181710     0.816849230     0.448981940 
H12 H     0.188162410     0.911040570     0.685220560 
H13 H     0.180597490     1.324350480     0.678959580 
H14 H     0.202336140     1.385383070     0.443149850 
H15 H     0.209983830     0.972410510     0.450201940 
H16 H     0.230830190     1.070050090     0.686721740 
H17 H     0.223209490     1.483062620     0.679214200 
H18 H     0.245048390     1.541196150     0.443510110 
H19 H     0.252776180     1.128648670     0.452156860 
H20 H     0.273437520     1.231351880     0.688993910 
H21 H     0.265780570     1.644086450     0.679502790 
H22 H     0.287770690     1.696938500     0.443914770 
H23 H     0.295561790     1.284850490     0.455045480 
H24 H     0.315948950     1.394417520     0.692121940 
H25 H     0.308313840     1.807116300     0.679628200 
H26 H     0.330737460     1.850795530     0.444116100 
H27 H     0.338534560     1.437730140     0.460121240 
H28 H     0.358467630     1.551646260     0.695074730 
H29 H     0.351184130     1.967695870     0.680969720 
H30 H     0.374579930     1.928330100     0.438972000 
H31 H     0.410742940     1.871997800     0.391410580 
H32 H     0.446198050     1.902012360     0.294354540 
H33 H     0.487760520     1.760457830     0.305653250 
H34 H     0.476623290     1.254433170     0.707207380 
H35 H     0.434765900     1.393601120     0.698370570 

#END
data_-150.896_gel25_19_1620_final 
loop_
_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 58.0084
_cell_length_b 9.1485
_cell_length_c 4.1045
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.672029810     0.734397080     0.030314820 
C2 C     0.650889340     0.641553510    -0.052256650 
C3 C     0.629385730     0.733032750    -0.123998560 
C4 C     0.608143450     0.641205300    -0.207235980 
C5 C     0.586649910     0.732662910    -0.279078480 
C6 C     0.565444670     0.640680510    -0.363467050 
C7 C     0.543932110     0.731959800    -0.435229090 
C8 C     0.522783250     0.639792040    -0.521414860 
C9 C     0.501236810     0.730853060    -0.592504410 
C10 C     0.480161050     0.638465670    -0.681058320 
C11 C     0.458567130     0.729330450    -0.750352930 
C12 C     0.437575930     0.636706040    -0.841747660 
C13 C     0.415930470     0.727660340    -0.906265280 
C14 C     0.395190050     0.632936530    -0.998396770 
C15 C     0.353564270     0.671582370    -0.931054990 
C16 C     0.312342960     0.754280240    -0.908574490 
C17 C     0.297215960     0.865173010    -1.012152850 
C18 C     0.274033440     0.860004960    -0.935527350 
C19 C     0.265767190     0.742932680    -0.753387280 
C20 C     0.280402160     0.632121550    -0.648507300 
C21 C     0.303659230     0.636906200    -0.724916630 
N1 N     0.374224150     0.717045100    -1.055905180 
N2 N     0.335451690     0.768028560    -0.996368900 
N3 N     0.241195970     0.736837060    -0.670864930 
O1 O     0.351303050     0.557673170    -0.780975300 
O2 O     0.234820910     0.640947910    -0.482858080 
O3 O     0.228442930     0.828172120    -0.794869610 
H1 H     0.687124750     0.666419050     0.079988650 
H2 H     0.676395840     0.807832170    -0.170904900 
H3 H     0.668885530     0.802029950     0.245696570 
H4 H     0.647208110     0.566785780     0.149936080 
H5 H     0.654694610     0.572285740    -0.263531070 
H6 H     0.633057090     0.807984130    -0.326221370 
H7 H     0.625553750     0.802345230     0.087417010 
H8 H     0.604483710     0.566275290    -0.004990530 
H9 H     0.611995530     0.571922290    -0.418589470 
H10 H     0.590321930     0.807820700    -0.480861690 
H11 H     0.582756390     0.801693840    -0.067490580 
H12 H     0.561783240     0.565426150    -0.161837790 
H13 H     0.569346990     0.571736320    -0.575183970 
H14 H     0.547614600     0.807587660    -0.636103780 
H15 H     0.539968110     0.800486290    -0.223095470 
H16 H     0.519129270     0.563937800    -0.320891380 
H17 H     0.526748780     0.571494690    -0.733939420 
H18 H     0.504916160     0.807240040    -0.791959980 
H19 H     0.497189600     0.798543800    -0.379377750 
H20 H     0.476535740     0.561678600    -0.482237880 
H21 H     0.484191480     0.571219360    -0.895006800 
H22 H     0.462207670     0.806848010    -0.947745470 
H23 H     0.454417830     0.795667450    -0.535624190 
H24 H     0.434038080     0.558563630    -0.645348860 
H25 H     0.441671980     0.571107490    -1.058080290 
H26 H     0.419254780     0.806659100    -1.101645480 
H27 H     0.411458950     0.790603210    -0.688549450 
H28 H     0.391533170     0.555623260    -0.802622210 
H29 H     0.398815560     0.569778970    -1.218704150 
H30 H     0.375432160     0.811936610    -1.178706840 
H31 H     0.339271120     0.859336230    -1.122858760 
H32 H     0.303808560     0.956075690    -1.154046230 
H33 H     0.262244180     0.944477210    -1.013473760 
H34 H     0.273383110     0.542836740    -0.507504880 
H35 H     0.315242420     0.551974410    -0.645685800 

#END
data_-150.838_gel25_33_412_final 
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 9.2218
_cell_length_b 57.1768
_cell_length_c 4.1464
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.267385980     0.076707180     0.553787640 
C2 C     0.360060740     0.097631960     0.655652470 
C3 C     0.270504720     0.119606860     0.724865070 
C4 C     0.362170080     0.140637070     0.827310010 
C5 C     0.272631700     0.162601460     0.896620220 
C6 C     0.364417530     0.183591090     1.000204970 
C7 C     0.275060190     0.205574300     1.069465340 
C8 C     0.366978230     0.226502270     1.174823440 
C9 C     0.277857930     0.248520490     1.243460240 
C10 C     0.369925990     0.269368500     1.351152630 
C11 C     0.281050160     0.291437990     1.418060250 
C12 C     0.373272400     0.312193370     1.528551010 
C13 C     0.284431590     0.334325650     1.590750830 
C14 C     0.378682300     0.354817680     1.702112740 
C15 C     0.337015990     0.396750610     1.613230710 
C16 C     0.253232310     0.438425130     1.575963320 
C17 C     0.142725680     0.453853940     1.673401770 
C18 C     0.144396040     0.477055500     1.580150810 
C19 C     0.257530810     0.485036920     1.387333650 
C20 C     0.367886790     0.470101290     1.288247820 
C21 C     0.366602580     0.446824390     1.381318690 
N1 N     0.296704380     0.376251490     1.757914880 
N2 N     0.243169750     0.415318650     1.680686210 
N3 N     0.259899490     0.509624910     1.287170110 
O1 O     0.444780190     0.398529180     1.445326240 
O2 O     0.345793530     0.515295600     1.075647040 
O3 O     0.175671940     0.523096450     1.420997850 
H1 H     0.333960840     0.061266500     0.506332320 
H2 H     0.189164700     0.072113200     0.741881220 
H3 H     0.206089180     0.080596990     0.334252080 
H4 H     0.439536560     0.101528990     0.466461030 
H5 H     0.422991270     0.093074960     0.871040210 
H6 H     0.190847560     0.115720430     0.914068490 
H7 H     0.207536830     0.124191410     0.509344100 
H8 H     0.441805110     0.144511840     0.638076640 
H9 H     0.425107680     0.136032370     1.042757440 
H10 H     0.192780820     0.158716030     1.085364300 
H11 H     0.209954880     0.167247750     0.680989410 
H12 H     0.444358900     0.187465100     0.811620000 
H13 H     0.427004140     0.178935900     1.215949050 
H14 H     0.194764660     0.201681900     1.257250920 
H15 H     0.212905470     0.210291430     0.853386400 
H16 H     0.447485650     0.230364230     0.987399630 
H17 H     0.428896260     0.221783590     1.391260440 
H18 H     0.196845770     0.244637010     1.429754140 
H19 H     0.216566030     0.253321110     1.026536540 
H20 H     0.451311800     0.273194420     1.165510810 
H21 H     0.430759820     0.264584730     1.568842200 
H22 H     0.198973910     0.287602320     1.602197170 
H23 H     0.221151440     0.296340700     1.199760370 
H24 H     0.455929780     0.315920590     1.345426340 
H25 H     0.432407460     0.307343870     1.748369920 
H26 H     0.200978850     0.330820150     1.772858910 
H27 H     0.228009280     0.339549270     1.370046530 
H28 H     0.460518750     0.358667200     1.519556840 
H29 H     0.435363800     0.350445450     1.925769340 
H30 H     0.206839630     0.375446640     1.895130380 
H31 H     0.157048630     0.411881430     1.822761840 
H32 H     0.054905100     0.447482040     1.823709490 
H33 H     0.060177440     0.489074420     1.653233440 
H34 H     0.454065140     0.476904320     1.138595840 
H35 H     0.451239450     0.435010470     1.306787380 

#END
data_-150.712_gel25_19_343_final 
loop_
_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 52.2369
_cell_length_b 9.2263
_cell_length_c 4.5542
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.394205390     0.260420860     0.502780390 
C2 C     0.372047110     0.192762310     0.674382490 
C3 C     0.352842780     0.113427620     0.477867850 
C4 C     0.330612510     0.045206630     0.647413620 
C5 C     0.311420720    -0.034149270     0.450962670 
C6 C     0.289253240    -0.102771550     0.620973520 
C7 C     0.270036060    -0.182115070     0.424849500 
C8 C     0.247966170    -0.251371450     0.595472420 
C9 C     0.228693420    -0.330478010     0.399678420 
C10 C     0.206751360    -0.400574270     0.571057690 
C11 C     0.187383000    -0.478998400     0.375419950 
C12 C     0.165591470    -0.550110450     0.547650720 
C13 C     0.146059440    -0.626626110     0.351288460 
C14 C     0.124508390    -0.697389580     0.528027480 
C15 C     0.080513170    -0.722777160     0.344914810 
C16 C     0.038911230    -0.780666290     0.095446360 
C17 C     0.027743010    -0.868635800    -0.122020430 
C18 C     0.001996080    -0.857474930    -0.187937040 
C19 C    -0.012863800    -0.757463070    -0.035498530 
C20 C    -0.002232110    -0.669444760     0.180295000 
C21 C     0.023578480    -0.680339800     0.247054240 
N1 N     0.105395960    -0.769064110     0.345251560 
N2 N     0.064998880    -0.798897990     0.147990600 
N3 N    -0.040187090    -0.744917030    -0.104546360 
O1 O     0.072776840    -0.625796270     0.503057000 
O2 O    -0.053003850    -0.660078920     0.041247550 
O3 O    -0.048630210    -0.820110750    -0.304435540 
H1 H     0.407629030     0.316139090     0.648282330 
H2 H     0.404915310     0.177739590     0.381976410 
H3 H     0.387199490     0.339528000     0.342778520 
H4 H     0.362010040     0.277283390     0.798436380 
H5 H     0.379621990     0.116796910     0.837887150 
H6 H     0.362873720     0.028859360     0.353441700 
H7 H     0.345237360     0.189397440     0.314232370 
H8 H     0.320593700     0.129805000     0.771806780 
H9 H     0.338238260    -0.030700790     0.811004600 
H10 H     0.321446150    -0.118548220     0.326081230 
H11 H     0.303740970     0.041798640     0.287806560 
H12 H     0.279240670    -0.018409020     0.746073810 
H13 H     0.296946960    -0.178764270     0.783979460 
H14 H     0.280060530    -0.266150290     0.298949840 
H15 H     0.262259540    -0.106029970     0.262568290 
H16 H     0.237975510    -0.167410460     0.721887820 
H17 H     0.255757860    -0.327637860     0.757339840 
H18 H     0.238696340    -0.413984650     0.272118930 
H19 H     0.220789860    -0.254063540     0.238871850 
H20 H     0.196812330    -0.317197920     0.699533860 
H21 H     0.214664990    -0.477405190     0.731048050 
H22 H     0.197319050    -0.561804750     0.245358770 
H23 H     0.179308270    -0.401990250     0.217036100 
H24 H     0.155774540    -0.467473140     0.679162410 
H25 H     0.173661780    -0.627959910     0.704677150 
H26 H     0.155644390    -0.709316610     0.217749960 
H27 H     0.137509710    -0.548691250     0.199017640 
H28 H     0.114596720    -0.615314460     0.657832870 
H29 H     0.132222970    -0.778026580     0.680128680 
H30 H     0.111095300    -0.849594240     0.211341830 
H31 H     0.073411220    -0.877236670     0.027542170 
H32 H     0.039472280    -0.946319560    -0.239844100 
H33 H    -0.006805270    -0.924341710    -0.354480290 
H34 H    -0.014350580    -0.592982850     0.294290430 
H35 H     0.032130210    -0.613008970     0.413630480 

#END
data_-150.450_gel25_19_1563_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 18.1506
_cell_length_b 28.4042
_cell_length_c 4.257
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.339267770     0.204309720     0.070030780 
C2 C     0.388215460     0.162475260     0.157572390 
C3 C     0.344729690     0.117011640     0.211399080 
C4 C     0.393189720     0.074928380     0.298776830 
C5 C     0.349717650     0.029476690     0.352459590 
C6 C     0.398288740    -0.012613600     0.438666400 
C7 C     0.354903530    -0.058090690     0.492581980 
C8 C     0.403619740    -0.100195700     0.576956050 
C9 C     0.360324050    -0.145684590     0.631709340 
C10 C     0.409219200    -0.187811630     0.713669920 
C11 C     0.365969110    -0.233262230     0.770290910 
C12 C     0.415065700    -0.275421920     0.849369900 
C13 C     0.371630790    -0.320647770     0.910335300 
C14 C     0.421796790    -0.362361810     0.987709480 
C15 C     0.397984250    -0.446287530     0.893045980 
C16 C     0.358915850    -0.531020560     0.879644880 
C17 C     0.304991580    -0.562423850     0.991404110 
C18 C     0.303323650    -0.608679730     0.891069500 
C19 C     0.355999380    -0.623939630     0.676552210 
C20 C     0.409786160    -0.593516720     0.562941790 
C21 C     0.411629270    -0.547103980     0.662958170 
N1 N     0.381573220    -0.405754270     1.051951800 
N2 N     0.356631930    -0.485010920     0.993032530 
N3 N     0.354613400    -0.672983990     0.569378520 
O1 O     0.443642370    -0.448027020     0.683807080 
O2 O     0.403846780    -0.686043130     0.392708400 
O3 O     0.304220840    -0.698108740     0.662939770 
H1 H     0.371693940     0.236253420     0.032587400 
H2 H     0.308455710     0.197256850    -0.145864110 
H3 H     0.299156370     0.211686000     0.255540730 
H4 H     0.419660980     0.170856470     0.370256930 
H5 H     0.429019410     0.156600100    -0.028272690 
H6 H     0.313193320     0.108606910    -0.001293060 
H7 H     0.303899400     0.122847120     0.397522530 
H8 H     0.424714670     0.083355190     0.511408870 
H9 H     0.434003340     0.069132790     0.112570550 
H10 H     0.318065210     0.021098410     0.140084270 
H11 H     0.309023370     0.035218220     0.539189510 
H12 H     0.429993910    -0.004224560     0.650867780 
H13 H     0.438943420    -0.018349610     0.251750060 
H14 H     0.322989420    -0.066398720     0.280792840 
H15 H     0.314445720    -0.052429800     0.680345630 
H16 H     0.435657160    -0.091855160     0.788322300 
H17 H     0.443974530    -0.105884600     0.388796080 
H18 H     0.327988870    -0.153918560     0.420953730 
H19 H     0.320255210    -0.140090740     0.821047020 
H20 H     0.441772680    -0.179514590     0.923642760 
H21 H     0.449090180    -0.193499700     0.523635460 
H22 H     0.333008500    -0.241450940     0.561249290 
H23 H     0.326530310    -0.227718370     0.961964660 
H24 H     0.448367190    -0.267101760     1.057070980 
H25 H     0.454182880    -0.281184080     0.656498360 
H26 H     0.337872630    -0.329302530     0.704644760 
H27 H     0.333802320    -0.315417750     1.107417370 
H28 H     0.454702940    -0.354314970     1.195437420 
H29 H     0.459813570    -0.369288510     0.793875120 
H30 H     0.343476030    -0.405667680     1.223678790 
H31 H     0.320303120    -0.479588630     1.168488330 
H32 H     0.264132360    -0.550230000     1.158678190 
H33 H     0.262231400    -0.633140890     0.975183160 
H34 H     0.449822990    -0.606579830     0.396479360 
H35 H     0.452907510    -0.523051970     0.577324050 

#END
data_-150.327_gel25_2_1493_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 20.2778
_cell_length_b 7.0302
_cell_length_c 20.2448
_cell_angle_alpha 23.3154
_cell_angle_beta 94.5324
_cell_angle_gamma 87.8783
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.281235720     0.328532840     0.351291120 
C2 C     0.267649510     0.151870230     0.337609640 
C3 C     0.192588010     0.153908930     0.320472680 
C4 C     0.178427010    -0.021693190     0.306507620 
C5 C     0.103383520    -0.019455780     0.289306790 
C6 C     0.089255330    -0.193377560     0.274698820 
C7 C     0.014242930    -0.191604070     0.257572230 
C8 C     0.000144410    -0.362855030     0.241959320 
C9 C    -0.074806180    -0.362500040     0.225238890 
C10 C    -0.088875970    -0.530215930     0.208301870 
C11 C    -0.163712640    -0.532856320     0.192594540 
C12 C    -0.177762550    -0.696331310     0.174071500 
C13 C    -0.252364570    -0.705631530     0.160939940 
C14 C    -0.265311860    -0.868154230     0.141840670 
C15 C    -0.350505290    -1.193217230     0.180675270 
C16 C    -0.452166790    -1.443864220     0.208574300 
C17 C    -0.523933430    -1.351989790     0.179851620 
C18 C    -0.559856840    -1.593925080     0.214107700 
C19 C    -0.523937270    -1.931958060     0.277799370 
C20 C    -0.453019970    -2.028449070     0.307128320 
C21 C    -0.416818450    -1.786498690     0.272901710 
N1 N    -0.335863830    -0.887981820     0.131957510 
N2 N    -0.419981010    -1.184119680     0.170658520 
N3 N    -0.561709230    -2.190442850     0.314632280 
O1 O    -0.307139580    -1.442922810     0.226453100 
O2 O    -0.528432640    -2.498118000     0.375981910 
O3 O    -0.624467890    -2.083649800     0.281901330 
H1 H     0.335133120     0.324003280     0.363154360 
H2 H     0.249528480     0.710624970     0.236174230 
H3 H     0.269061100     0.088706760     0.465085510 
H4 H     0.301120290    -0.226874760     0.452498210 
H5 H     0.281880540     0.390377990     0.225283900 
H6 H     0.159035620     0.532801850     0.205570370 
H7 H     0.178304070    -0.084973260     0.432902140 
H8 H     0.211995080    -0.400490560     0.421406990 
H9 H     0.192742330     0.217316230     0.194085530 
H10 H     0.069796300     0.359082930     0.174624790 
H11 H     0.089094760    -0.259408520     0.401914680 
H12 H     0.122882570    -0.571722420     0.389292100 
H13 H     0.103521430     0.046915480     0.162007940 
H14 H    -0.019414310     0.186329250     0.143332530 
H15 H     0.000035600    -0.433436050     0.370577670 
H16 H     0.033902820    -0.740314340     0.355991830 
H17 H     0.014248570    -0.120250170     0.128733970 
H18 H    -0.108616490     0.014342080     0.111711820 
H19 H    -0.088810880    -0.607266150     0.338910100 
H20 H    -0.054881310    -0.906169110     0.321450840 
H21 H    -0.075112020    -0.284041260     0.094193970 
H22 H    -0.197816790    -0.157874420     0.080142630 
H23 H    -0.177330170    -0.782077900     0.307302060 
H24 H    -0.143337350    -1.069760850     0.285910280 
H25 H    -0.164609040    -0.444679020     0.058542700 
H26 H    -0.287387900    -0.334519960     0.049846640 
H27 H    -0.265209040    -0.965251110     0.277781100 
H28 H    -0.231427110    -1.240929420     0.253447990 
H29 H    -0.254128070    -0.612818220     0.024645670 
H30 H    -0.373082050    -0.686996640     0.094863890 
H31 H    -0.451459610    -0.963685400     0.131083540 
H32 H    -0.551532590    -1.087868600     0.130186270 
H33 H    -0.614949080    -1.526817340     0.192675490 
H34 H    -0.426805920    -2.293279440     0.356659080 
H35 H    -0.361866430    -1.856731240     0.294848040 

#END
data_-149.849_gel25_14_3657_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 56.4407
_cell_length_b 4.281
_cell_length_c 18.0577
_cell_angle_alpha 90.0
_cell_angle_beta 29.9001
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.216886160     0.335639340     0.685281890 
C2 C     0.180252870     0.382465710     0.846151020 
C3 C     0.130557560     0.459387820     0.951512560 
C4 C     0.093626460     0.506357290     1.112766250 
C5 C     0.043944270     0.583130310     1.218097160 
C6 C     0.007016280     0.628873690     1.379407750 
C7 C    -0.042682140     0.705812070     1.484882910 
C8 C    -0.079611880     0.749655680     1.646273380 
C9 C    -0.129312110     0.827352730     1.751876250 
C10 C    -0.166248020     0.868702610     1.913371110 
C11 C    -0.215903550     0.948205430     2.018960010 
C12 C    -0.252854420     0.986585520     2.180589650 
C13 C    -0.302300340     1.070506390     2.285541590 
C14 C    -0.338699770     1.106534830     2.446548510 
C15 C    -0.425235290     1.031818640     2.678576600 
C16 C    -0.513867700     1.044038890     2.903312700 
C17 C    -0.550063500     1.164899530     2.955883270 
C18 C    -0.596688140     1.070093660     3.090809920 
C19 C    -0.607490360     0.852008750     3.174675150 
C20 C    -0.572291740     0.729424890     3.124888880 
C21 C    -0.525494660     0.823877110     2.989630180 
N1 N    -0.385987760     1.191694390     2.548471590 
N2 N    -0.467830070     1.152325730     2.766188830 
N3 N    -0.656891270     0.750655210     3.318017530 
O1 O    -0.422919560     0.805674700     2.713040150 
O2 O    -0.665286560     0.556865000     3.388971030 
O3 O    -0.686964770     0.865897060     3.358612420 
H1 H     0.251994110     0.280672610     0.612582600 
H2 H     0.206500910     0.144148290     0.676678510 
H3 H     0.220342860     0.546190470     0.641971540 
H4 H     0.192023600     0.570541260     0.851169410 
H5 H     0.178362820     0.171301210     0.885511480 
H6 H     0.118754140     0.271364330     0.946499380 
H7 H     0.132405670     0.670838450     0.912260490 
H8 H     0.105450670     0.694332520     1.117704180 
H9 H     0.091816330     0.294841990     1.151886040 
H10 H     0.032155720     0.395500920     1.212935690 
H11 H     0.045713190     0.795070240     1.179239350 
H12 H     0.018820760     0.816297520     1.384568310 
H13 H     0.005248660     0.416778860     1.418214730 
H14 H    -0.054426710     0.518946900     1.479351340 
H15 H    -0.040968500     0.918593000     1.446466110 
H16 H    -0.067822770     0.936025250     1.651780650 
H17 H    -0.081364320     0.536553280     1.684686090 
H18 H    -0.141024680     0.641800850     1.745867300 
H19 H    -0.127624120     1.041401470     1.713986920 
H20 H    -0.154451130     1.053344340     1.919319620 
H21 H    -0.168050780     0.654094450     1.951374100 
H22 H    -0.227632950     0.764771420     2.012439190 
H23 H    -0.214198900     1.164105800     1.981744680 
H24 H    -0.240960620     1.168486570     2.186914730 
H25 H    -0.254810630     0.769703560     2.218179440 
H26 H    -0.314572150     0.890849320     2.279953610 
H27 H    -0.300739170     1.290563680     2.250577290 
H28 H    -0.327118680     1.288699400     2.453402260 
H29 H    -0.341929900     0.889316750     2.486762790 
H30 H    -0.389290730     1.377701600     2.523741060 
H31 H    -0.465614510     1.340710340     2.726860000 
H32 H    -0.541325440     1.334899150     2.889779780 
H33 H    -0.624803470     1.161203410     3.132432530 
H34 H    -0.581974050     0.560420930     3.192943120 
H35 H    -0.497774320     0.731275160     2.949349370 

#END
data_-149.348_gel25_14_888_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 27.5382
_cell_length_b 4.5822
_cell_length_c 52.6079
_cell_angle_alpha 90.0
_cell_angle_beta 160.5832
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.690985570     0.666389710     0.488509100 
C2 C     0.780093740     0.490330330     0.513266570 
C3 C     0.848674630     0.679709420     0.526337170 
C4 C     0.938191170     0.505733170     0.551203750 
C5 C     1.006794200     0.695077180     0.564298510 
C6 C     1.096726500     0.520888450     0.589440230 
C7 C     1.165353490     0.709872490     0.602525830 
C8 C     1.255932910     0.535464590     0.628094350 
C9 C     1.324371790     0.723959840     0.641035080 
C10 C     1.415804240     0.549312110     0.667164800 
C11 C     1.483612320     0.737267750     0.679697890 
C12 C     1.576072510     0.562385090     0.706499650 
C13 C     1.641983070     0.750115380     0.717914410 
C14 C     1.734396740     0.571105950     0.744982690 
C15 C     1.743299780     0.721141790     0.704586270 
C16 C     1.783771060     0.941988990     0.681482410 
C17 C     1.864642810     1.155398920     0.708299490 
C18 C     1.844866560     1.199596740     0.672781220 
C19 C     1.743271780     1.029215820     0.609713400 
C20 C     1.662166570     0.817037900     0.582240970 
C21 C     1.681710630     0.772034930     0.617714890 
N1 N     1.796513010     0.744587690     0.755073390 
N2 N     1.810478270     0.911849650     0.720617890 
N3 N     1.721597480     1.075169780     0.571692850 
O1 O     1.647894950     0.548863640     0.651577360 
O2 O     1.627314430     0.930051030     0.514484570 
O3 O     1.799144120     1.256396470     0.599377110 
H1 H     0.643474070     0.526032170     0.479681590 
H2 H     0.759103800     0.829176800     0.531686370 
H3 H     0.601428680     0.782682180     0.434955140 
H4 H     0.710197240     0.324765370     0.469900840 
H5 H     0.866638380     0.370393980     0.565915850 
H6 H     0.918588530     0.845642620     0.569701190 
H7 H     0.762124960     0.799724440     0.473653770 
H8 H     0.868240500     0.339839740     0.507832900 
H9 H     1.024668320     0.385770100     0.603870370 
H10 H     1.076503670     0.861383100     0.607549540 
H11 H     0.920332020     0.814522080     0.511591340 
H12 H     1.027067230     0.354402960     0.546229540 
H13 H     1.183215650     0.401626320     0.642172880 
H14 H     1.234616690     0.877034610     0.645540820 
H15 H     1.078862140     0.828273160     0.549719100 
H16 H     1.186775380     0.367880500     0.585171530 
H17 H     1.342563890     0.417552500     0.680980950 
H18 H     1.392978080     0.892510070     0.683680900 
H19 H     1.237721700     0.840620580     0.588041290 
H20 H     1.347382820     0.380017110     0.624685090 
H21 H     1.502794810     0.433605780     0.720329140 
H22 H     1.551335780     0.907891930     0.721807070 
H23 H     1.396636570     0.851108470     0.626401290 
H24 H     1.508598640     0.390596670     0.664649580 
H25 H     1.663769120     0.450152170     0.760136320 
H26 H     1.709417370     0.923533510     0.759492480 
H27 H     1.554766630     0.856977910     0.664101830 
H28 H     1.667368280     0.401026650     0.703241970 
H29 H     1.824561730     0.464094790     0.799445310 
H30 H     1.875471830     0.889652890     0.798229080 
H31 H     1.888316000     1.045451510     0.765999990 
H32 H     1.943620310     1.287311700     0.757507150 
H33 H     1.906225350     1.362799190     0.692793360 
H34 H     1.584230310     0.688705390     0.533129010 
H35 H     1.619816070     0.608567890     0.597195690 

#END
data_-149.220_gel25_14_1139_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 23.6589
_cell_length_b 4.1532
_cell_length_c 22.9355
_cell_angle_alpha 90.0
_cell_angle_beta 76.7883
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.737650150     0.232435940     0.096933700 
C2 C     0.720296710     0.147565170     0.163545310 
C3 C     0.655292350     0.080571950     0.185624900 
C4 C     0.637481840    -0.004915730     0.252197180 
C5 C     0.572502270    -0.072009350     0.274260940 
C6 C     0.554800300    -0.158641070     0.340792260 
C7 C     0.489829580    -0.225661840     0.362939540 
C8 C     0.472279860    -0.314077450     0.429396040 
C9 C     0.407300800    -0.380441670     0.451668590 
C10 C     0.389943100    -0.471206920     0.518022890 
C11 C     0.324926230    -0.535804490     0.540445570 
C12 C     0.307786080    -0.629387250     0.606677350 
C13 C     0.242657200    -0.689260420     0.629193670 
C14 C     0.226534890    -0.783656780     0.695418920 
C15 C     0.134924770    -0.681261170     0.768584170 
C16 C     0.033248810    -0.633639080     0.830943100 
C17 C    -0.024588530    -0.724732610     0.833704780 
C18 C    -0.069087520    -0.621655100     0.880039130 
C19 C    -0.055911090    -0.425266190     0.924265740 
C20 C     0.000932950    -0.332316560     0.922442510 
C21 C     0.045675230    -0.435245080     0.876056460 
N1 N     0.164478450    -0.836881140     0.718217990 
N2 N     0.075440610    -0.748162840     0.782687180 
N3 N    -0.102915700    -0.314688890     0.973516950 
O1 O     0.158525840    -0.504918890     0.798191720 
O2 O    -0.089618720    -0.161346130     1.014034350 
O3 O    -0.152853190    -0.382107540     0.971285080 
H1 H     0.784238640     0.278638140     0.082357960 
H2 H     0.726932180     0.036401350     0.069450270 
H3 H     0.714808890     0.447933280     0.087228950 
H4 H     0.732679120     0.344498650     0.189934780 
H5 H     0.744840260    -0.063947670     0.172285460 
H6 H     0.642843990    -0.116383970     0.159210760 
H7 H     0.630686120     0.292226400     0.176929530 
H8 H     0.649947260     0.192063210     0.278581940 
H9 H     0.662119570    -0.216508030     0.260843610 
H10 H     0.560003540    -0.268522880     0.247795480 
H11 H     0.547849290     0.139805390     0.265762990 
H12 H     0.567343780     0.037716420     0.367259160 
H13 H     0.579447910    -0.370580060     0.349250360 
H14 H     0.477233250    -0.421259530     0.336338410 
H15 H     0.465170200    -0.013326400     0.354713060 
H16 H     0.484988190    -0.118836020     0.455992940 
H17 H     0.496882950    -0.526790270     0.437562350 
H18 H     0.394508010    -0.574607580     0.424889920 
H19 H     0.382695810    -0.167156250     0.443822240 
H20 H     0.402940810    -0.277685000     0.544786490 
H21 H     0.414400610    -0.685286830     0.525793430 
H22 H     0.311774840    -0.727887320     0.513473380 
H23 H     0.300472520    -0.320987140     0.533147010 
H24 H     0.321292880    -0.438312230     0.633587950 
H25 H     0.331945250    -0.845759850     0.613902240 
H26 H     0.228521930    -0.879292330     0.602518200 
H27 H     0.218452580    -0.471618580     0.623404370 
H28 H     0.239599120    -0.593164440     0.722372010 
H29 H     0.249154480    -1.003854470     0.703014690 
H30 H     0.143484820    -0.980866890     0.694871930 
H31 H     0.060480700    -0.897773480     0.755029000 
H32 H    -0.034475030    -0.877887690     0.799024750 
H33 H    -0.113669710    -0.689792240     0.882658470 
H34 H     0.009569150    -0.179637480     0.957563010 
H35 H     0.089966540    -0.365571840     0.873947700 

#END
data_-149.073_gel25_14_5039_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 39.6138
_cell_length_b 4.4806
_cell_length_c 20.0291
_cell_angle_alpha 90.0
_cell_angle_beta 39.0123
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.704822670     0.588328500     0.365304450 
C2 C     0.746357150     0.776223170     0.264156720 
C3 C     0.785437190     0.588279420     0.162799410 
C4 C     0.827122780     0.774123660     0.061145260 
C5 C     0.866175190     0.586235110    -0.040176000 
C6 C     0.907709520     0.772496030    -0.141765040 
C7 C     0.946811520     0.584957390    -0.243164270 
C8 C     0.988111550     0.771753280    -0.344657940 
C9 C     1.027334580     0.584595040    -0.446150330 
C10 C     1.068327870     0.772045410    -0.547523530 
C11 C     1.107774270     0.585131510    -0.649072950 
C12 C     1.148405760     0.773312110    -0.750315560 
C13 C     1.188274320     0.585830120    -0.851683220 
C14 C     1.228368530     0.778423890    -0.951881500 
C15 C     1.312715290     0.497478730    -1.089139810 
C16 C     1.393219550     0.185744200    -1.240997300 
C17 C     1.414415340    -0.006381800    -1.322477100 
C18 C     1.462483430    -0.152902790    -1.386136250 
C19 C     1.489880190    -0.107786700    -1.368569190 
C20 C     1.469689570     0.081101650    -1.288521760 
C21 C     1.421504650     0.228469340    -1.224533980 
N1 N     1.267398700     0.604559060    -1.049648830 
N2 N     1.344535220     0.324466470    -1.180515620 
N3 N     1.540868880    -0.262801000    -1.435724550 
O1 O     1.324109970     0.550977610    -1.048760310 
O2 O     1.564625680    -0.214111250    -1.419792300 
O3 O     1.556782150    -0.432384440    -1.503982090 
H1 H     0.677424780     0.727964280     0.436385810 
H2 H     0.680719250     0.455993520     0.367585100 
H3 H     0.724243050     0.433087540     0.370023230 
H4 H     0.769095930     0.911429870     0.264995230 
H5 H     0.725835540     0.934700760     0.262719890 
H6 H     0.762713510     0.452698120     0.161914980 
H7 H     0.806023960     0.429690790     0.164129970 
H8 H     0.849822750     0.909663750     0.062083280 
H9 H     0.806496640     0.932654500     0.059909380 
H10 H     0.843474640     0.450200380    -0.041019220 
H11 H     0.886910280     0.428184610    -0.039104460 
H12 H     0.930379460     0.908742720    -0.140888260 
H13 H     0.886945340     0.930383120    -0.142808350 
H14 H     0.924138440     0.447900180    -0.243881820 
H15 H     0.967743300     0.427866410    -0.242359970 
H16 H     1.010705680     0.909307840    -0.343844620 
H17 H     0.967145900     0.928408890    -0.345488480 
H18 H     1.004745360     0.445883450    -0.446757980 
H19 H     1.048526640     0.429098550    -0.445632150 
H20 H     1.090768900     0.911638330    -0.546731690 
H21 H     1.047107960     0.926695560    -0.548185670 
H22 H     1.085379250     0.443948110    -0.649672790 
H23 H     1.129317950     0.432229540    -0.648873700 
H24 H     1.170530230     0.915878400    -0.749347020 
H25 H     1.126854070     0.924817490    -0.750887040 
H26 H     1.166652940     0.441369970    -0.853509700 
H27 H     1.210772750     0.439489690    -0.852665970 
H28 H     1.250687500     0.919310890    -0.951492700 
H29 H     1.207504310     0.925108700    -0.954876300 
H30 H     1.259300680     0.555599630    -1.085188460 
H31 H     1.331246080     0.294380620    -1.207152610 
H32 H     1.392783430    -0.040307340    -1.335613730 
H33 H     1.479171670    -0.301064380    -1.448922620 
H34 H     1.492053170     0.110884150    -1.277154510 
H35 H     1.405279110     0.375654170    -1.162158820 

#END
data_-149.040_gel25_14_2330_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 11.0012
_cell_length_b 4.222
_cell_length_c 48.8312
_cell_angle_alpha 90.0
_cell_angle_beta 101.9758
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.421394540     0.722196890     0.619145780 
C2 C     0.539735970     0.823869980     0.609713800 
C3 C     0.517296770     0.908123130     0.578579640 
C4 C     0.635078210     1.010488840     0.568933900 
C5 C     0.612630990     1.094831860     0.537812330 
C6 C     0.730428340     1.198288970     0.528224120 
C7 C     0.708163040     1.282577070     0.497104510 
C8 C     0.825945060     1.387737110     0.487598160 
C9 C     0.803935930     1.471410080     0.456468810 
C10 C     0.921681520     1.578814130     0.447066350 
C11 C     0.899960900     1.660793760     0.415907880 
C12 C     1.017649620     1.770891300     0.406623930 
C13 C     0.996055450     1.848276890     0.375389540 
C14 C     1.114774540     1.958958720     0.366593280 
C15 C     1.166928110     1.879715130     0.320548430 
C16 C     1.187119780     1.859122670     0.270320610 
C17 C     1.134121110     1.970689850     0.243330430 
C18 C     1.180874760     1.878581400     0.220391520 
C19 C     1.281759240     1.672674200     0.224335770 
C20 C     1.335613160     1.559504810     0.250818990 
C21 C     1.289004560     1.651381030     0.273873820 
N1 N     1.097008620     2.029236360     0.336784530 
N2 N     1.134226590     1.963716650     0.292281930 
N3 N     1.331745770     1.573659540     0.200087460 
O1 O     1.249914030     1.694577900     0.330000380 
O2 O     1.424281010     1.404503320     0.204364140 
O3 O     1.277964830     1.665931150     0.176913450 
H1 H     0.440029020     0.663867410     0.641438410 
H2 H     0.351669390     0.910823690     0.615537530 
H3 H     0.380047460     0.513267700     0.607575350 
H4 H     0.608938600     0.633770640     0.614135060 
H5 H     0.580898310     1.028318000     0.622098870 
H6 H     0.447974930     1.098252860     0.574127700 
H7 H     0.476163320     0.703559110     0.566163110 
H8 H     0.704357440     0.820326460     0.573394540 
H9 H     0.676144080     1.214974440     0.581366270 
H10 H     0.543156010     1.284526470     0.533335710 
H11 H     0.571857410     0.890163880     0.525368290 
H12 H     0.799950920     1.008738500     0.532722670 
H13 H     0.771112990     1.403071260     0.540667070 
H14 H     0.638317340     1.471363000     0.492580650 
H15 H     0.667947290     1.077459220     0.484648850 
H16 H     0.895894110     1.199276580     0.492176920 
H17 H     0.865974740     1.593223940     0.500030080 
H18 H     0.733536520     1.658792240     0.451849460 
H19 H     0.764569170     1.265432200     0.444026090 
H20 H     0.992255030     1.392017980     0.451786300 
H21 H     0.960731390     1.785586100     0.459444170 
H22 H     0.828813960     1.846163140     0.411113460 
H23 H     0.861894580     1.453401310     0.403517720 
H24 H     1.089026650     1.586423350     0.411593160 
H25 H     1.055243470     1.979855980     0.418882490 
H26 H     0.924523760     2.031904230     0.370111470 
H27 H     0.961384110     1.638392870     0.363070510 
H28 H     1.185775380     1.775164840     0.371353590 
H29 H     1.151500390     2.172082840     0.378127690 
H30 H     1.029136080     2.180877320     0.328226340 
H31 H     1.063942490     2.119409840     0.286735960 
H32 H     1.055462610     2.131149630     0.240444210 
H33 H     1.140990590     1.962449970     0.199561980 
H34 H     1.413879780     1.399922460     0.253103020 
H35 H     1.329604650     1.566026530     0.294542940 

#END
data_-148.664_gel25_4_6797_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 23.686
_cell_length_b 4.1644
_cell_length_c 11.5526
_cell_angle_alpha 90.0
_cell_angle_beta 75.3802
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.234612300    -0.285192330     0.567182920 
C2 C     0.218066830    -0.186548620     0.452487230 
C3 C     0.154063700    -0.086597470     0.473973390 
C4 C     0.137072450     0.012876440     0.359813630 
C5 C     0.073095850     0.112913880     0.381305890 
C6 C     0.056232320     0.213467670     0.267114510 
C7 C    -0.007737410     0.313435960     0.288432690 
C8 C    -0.024418680     0.415680840     0.174230840 
C9 C    -0.088408800     0.515012430     0.195311400 
C10 C    -0.104858420     0.619488500     0.081111450 
C11 C    -0.168916970     0.717097500     0.101938200 
C12 C    -0.185101550     0.824255220    -0.012246640 
C13 C    -0.249351100     0.917235360     0.008521820 
C14 C    -0.264505830     1.024708020    -0.106676790 
C15 C    -0.357856550     0.981888650    -0.161611000 
C16 C    -0.460416990     0.994446110    -0.184524690 
C17 C    -0.516935180     1.108187860    -0.131151400 
C18 C    -0.563127460     1.037484960    -0.179776050 
C19 C    -0.552998490     0.851103910    -0.282934870 
C20 C    -0.497504480     0.736195790    -0.337198340 
C21 C    -0.451070840     0.806640280    -0.288715950 
N1 N    -0.325800410     1.109624780    -0.089539540 
N2 N    -0.416357020     1.076812810    -0.129650860 
N3 N    -0.601818020     0.774832060    -0.334928030 
O1 O    -0.337018650     0.805735630    -0.245660380 
O2 O    -0.590882670     0.630931710    -0.430537160 
O3 O    -0.650804330     0.859513000    -0.279634000 
H1 H     0.280501550    -0.354916140     0.549305810 
H2 H     0.227416720    -0.087803920     0.631788690 
H3 H     0.208325510    -0.489006250     0.610042390 
H4 H     0.226919710    -0.385732890     0.388375510 
H5 H     0.245996370     0.012398640     0.409836990 
H6 H     0.145145570     0.112638780     0.538200250 
H7 H     0.126068800    -0.285651020     0.516598480 
H8 H     0.146007480    -0.186393540     0.295627850 
H9 H     0.165098200     0.211848650     0.317253980 
H10 H     0.064120590     0.311730590     0.445686400 
H11 H     0.045049790    -0.086258530     0.423587590 
H12 H     0.065254840     0.014784380     0.202685650 
H13 H     0.084275450     0.412762500     0.224916760 
H14 H    -0.016824040     0.511378280     0.353182870 
H15 H    -0.035801060     0.113773910     0.330184910 
H16 H    -0.015214270     0.218037740     0.109375260 
H17 H     0.003595570     0.615739470     0.132653290 
H18 H    -0.097713630     0.711612080     0.260615150 
H19 H    -0.116437430     0.314414790     0.236259050 
H20 H    -0.095338150     0.423427860     0.015629370 
H21 H    -0.076963160     0.820939640     0.040459880 
H22 H    -0.178612590     0.911784760     0.167992400 
H23 H    -0.196825070     0.514954530     0.141653640 
H24 H    -0.175033790     0.630391300    -0.078539600 
H25 H    -0.157461080     1.028078460    -0.051524560 
H26 H    -0.260065880     1.110388550     0.074984770 
H27 H    -0.277071450     0.712302380     0.045006740 
H28 H    -0.254870710     0.831640620    -0.172610310 
H29 H    -0.238342710     1.233107700    -0.145151570 
H30 H    -0.344540070     1.254403900    -0.020840170 
H31 H    -0.428966160     1.223447630    -0.058349780 
H32 H    -0.524444360     1.253328420    -0.050715180 
H33 H    -0.606725270     1.123246910    -0.139631990 
H34 H    -0.491240430     0.592149580    -0.417253230 
H35 H    -0.407788440     0.719624460    -0.329599820 

#END
data_-148.564_gel25_14_227_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.0853
_cell_length_b 5.2939
_cell_length_c 51.0003
_cell_angle_alpha 90.0
_cell_angle_beta 83.7794
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.648677350     0.384858630     0.139362220 
C2 C     0.661843400     0.645604010     0.151896970 
C3 C     0.685620650     0.633411770     0.181240660 
C4 C     0.699115850     0.893267470     0.193965410 
C5 C     0.722951580     0.881063310     0.223296880 
C6 C     0.737049230     1.141068810     0.235968010 
C7 C     0.760810280     1.129223950     0.265302720 
C8 C     0.775852140     1.389387130     0.277896600 
C9 C     0.799222010     1.377979560     0.307247300 
C10 C     0.815509120     1.638320360     0.319742740 
C11 C     0.837910430     1.627274030     0.349127860 
C12 C     0.855690650     1.887805660     0.361510720 
C13 C     0.875640360     1.876407710     0.390967500 
C14 C     0.893845190     2.138778900     0.402912070 
C15 C     0.826087890     2.302637260     0.447844860 
C16 C     0.784325540     2.402699860     0.496210980 
C17 C     0.816222800     2.313246820     0.521152830 
C18 C     0.755847850     2.439636290     0.543904110 
C19 C     0.662453700     2.658079720     0.541835290 
C20 C     0.629428550     2.749928410     0.517393390 
C21 C     0.689786040     2.623735440     0.494533770 
N1 N     0.910298500     2.133146580     0.431101580 
N2 N     0.849800460     2.263775900     0.474291340 
N3 N     0.597835770     2.792963200     0.565893670 
O1 O     0.740567400     2.471282980     0.440264010 
O2 O     0.513149080     2.981836810     0.563492880 
O3 O     0.632307520     2.708786260     0.587040210 
H1 H     0.631997800     0.399076680     0.118426850 
H2 H     0.760924140     0.273136000     0.141038230 
H3 H     0.543022590     0.278977420     0.149074750 
H4 H     0.549642030     0.755503870     0.149423880 
H5 H     0.765912430     0.749913800     0.141392280 
H6 H     0.797844120     0.523295620     0.183739850 
H7 H     0.581458840     0.529165210     0.191776260 
H8 H     0.586893990     1.003286680     0.191456630 
H9 H     0.803268210     0.997355050     0.183412600 
H10 H     0.834972260     0.770591290     0.225814950 
H11 H     0.618618860     0.777549610     0.233869040 
H12 H     0.625107760     1.251643030     0.233430400 
H13 H     0.841463210     1.244419510     0.225394490 
H14 H     0.872424440     1.017902610     0.267854630 
H15 H     0.656089830     1.026783620     0.275901460 
H16 H     0.664422280     1.500927200     0.275295260 
H17 H     0.880791710     1.491519590     0.267315740 
H18 H     0.910184790     1.265399960     0.309873650 
H19 H     0.693846460     1.277126900     0.317856910 
H20 H     0.704882830     1.751268370     0.317025380 
H21 H     0.921322860     1.738689200     0.309187270 
H22 H     0.947895880     1.513010230     0.351898890 
H23 H     0.731508260     1.528817040     0.359722560 
H24 H     0.746249150     2.002546100     0.358579330 
H25 H     0.962916930     1.985620650     0.351030560 
H26 H     0.984439940     1.761443350     0.394190150 
H27 H     0.767120370     1.784422350     0.401588030 
H28 H     0.784678660     2.252996080     0.400171260 
H29 H     1.002844310     2.235924980     0.393106860 
H30 H     0.979828180     1.996151640     0.438092860 
H31 H     0.923232010     2.118177850     0.478361090 
H32 H     0.889141370     2.142741060     0.522584730 
H33 H     0.779411290     2.372856000     0.563169720 
H34 H     0.556467240     2.920181780     0.516531350 
H35 H     0.665403920     2.692260800     0.475433750 

#END
data_-148.506_gel25_33_494_final 
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 14.4189
_cell_length_b 4.7037
_cell_length_c 32.4719
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.225051810     0.915852210     0.878723090 
C2 C     0.163296910     1.073808630     0.847999800 
C3 C     0.075335150     0.909051490     0.836730210 
C4 C     0.013014990     1.065348380     0.806043480 
C5 C    -0.074934410     0.900683690     0.794791610 
C6 C    -0.137347850     1.057752770     0.764219890 
C7 C    -0.225309140     0.893333860     0.752918140 
C8 C    -0.287880690     1.051508600     0.722530540 
C9 C    -0.375776340     0.887151460     0.711111570 
C10 C    -0.438563220     1.046738740     0.680967840 
C11 C    -0.526219650     0.881949390     0.669333180 
C12 C    -0.589277620     1.043180450     0.639481040 
C13 C    -0.676176780     0.876306330     0.627434750 
C14 C    -0.738357890     1.041848350     0.597715640 
C15 C    -0.817421740     0.695445950     0.553328630 
C16 C    -0.921917200     0.352127570     0.516621950 
C17 C    -1.006626910     0.205920780     0.520412500 
C18 C    -1.032269610     0.001794090     0.492003560 
C19 C    -0.972873780    -0.057838200     0.459356910 
C20 C    -0.888836280     0.084054110     0.455000220 
C21 C    -0.862888830     0.288927020     0.483421700 
N1 N    -0.820983120     0.885168910     0.585226440 
N2 N    -0.901440770     0.554542330     0.546621490 
N3 N    -0.999585300    -0.274402740     0.429129480 
O1 O    -0.747952110     0.656549960     0.532766440 
O2 O    -0.948113180    -0.312453760     0.399608290 
O3 O    -1.071947290    -0.405028110     0.435162480 
H1 H     0.287223150     1.038262180     0.886262530 
H2 H     0.187928410     0.874037310     0.907486880 
H3 H     0.247476260     0.710833460     0.866285800 
H4 H     0.202736250     1.118651190     0.819870620 
H5 H     0.143766930     1.281126030     0.860773590 
H6 H     0.035835020     0.863887870     0.864869930 
H7 H     0.094810230     0.701559300     0.823917460 
H8 H     0.052549100     1.110485150     0.777919040 
H9 H    -0.006395780     1.272798180     0.818880080 
H10 H    -0.114378910     0.854995130     0.822922470 
H11 H    -0.055558290     0.693511210     0.781857290 
H12 H    -0.097888690     1.103684570     0.736102950 
H13 H    -0.156736680     1.264839740     0.777184620 
H14 H    -0.264619430     0.846500030     0.781047010 
H15 H    -0.205952680     0.686706710     0.739798100 
H16 H    -0.248523830     1.098914730     0.694438160 
H17 H    -0.307341700     1.257894120     0.735707470 
H18 H    -0.414935640     0.838454420     0.739215730 
H19 H    -0.356340680     0.681447630     0.697719190 
H20 H    -0.399314090     1.096458700     0.652933810 
H21 H    -0.458269560     1.251966670     0.694450610 
H22 H    -0.565260100     0.830441830     0.697361590 
H23 H    -0.506564670     0.677796390     0.655541070 
H24 H    -0.550045590     1.096315810     0.611585220 
H25 H    -0.609499640     1.246593960     0.653409400 
H26 H    -0.715942670     0.820955390     0.655083390 
H27 H    -0.656356260     0.676332830     0.612634510 
H28 H    -0.699704030     1.093602780     0.569810710 
H29 H    -0.761030750     1.241828900     0.611626590 
H30 H    -0.879680850     0.911613380     0.601545450 
H31 H    -0.954601260     0.603140330     0.565520480 
H32 H    -1.052518410     0.253728250     0.545967810 
H33 H    -1.097094720    -0.112020620     0.494577570 
H34 H    -0.844435150     0.032295610     0.429257030 
H35 H    -0.798035690     0.400946460     0.480514750 

#END
data_-148.335_gel25_19_273_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 18.3304
_cell_length_b 28.1666
_cell_length_c 4.2452
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.665370540     0.705242320     0.534859410 
C2 C     0.616021710     0.662935670     0.610063710 
C3 C     0.658582620     0.617528940     0.684079460 
C4 C     0.609724270     0.574999910     0.759978940 
C5 C     0.652275120     0.529614230     0.834090780 
C6 C     0.603338110     0.487163600     0.911095000 
C7 C     0.645798110     0.441741030     0.985120180 
C8 C     0.596766300     0.399409090     1.063852010 
C9 C     0.639116790     0.353919480     1.137216280 
C10 C     0.589972190     0.311741190     1.218225800 
C11 C     0.632228310     0.266156050     1.289845410 
C12 C     0.582961200     0.224155250     1.373588570 
C13 C     0.625280510     0.178462090     1.440595570 
C14 C     0.574994030     0.137004290     1.524944400 
C15 C     0.598141830     0.052692320     1.416412330 
C16 C     0.640730950    -0.031702180     1.370145530 
C17 C     0.695537070    -0.063366780     1.468756440 
C18 C     0.697546440    -0.109477030     1.357912250 
C19 C     0.644315230    -0.124329510     1.146060840 
C20 C     0.589639920    -0.093647380     1.045448130 
C21 C     0.587435220    -0.047384610     1.156122090 
N1 N     0.614021340     0.092795750     1.584829810 
N2 N     0.642755640     0.014145140     1.493362150 
N3 N     0.646165680    -0.173185150     1.027197200 
O1 O     0.549472470     0.050959170     1.221544440 
O2 O     0.595530900    -0.186375210     0.860252100 
O3 O     0.698341910    -0.198025340     1.101792140 
H1 H     0.633614670     0.737164680     0.483377070 
H2 H     0.701474840     0.713324190     0.733034410 
H3 H     0.699824740     0.697873040     0.330092550 
H4 H     0.579343200     0.656279850     0.410878990 
H5 H     0.580856030     0.671685340     0.810776190 
H6 H     0.695351310     0.624162100     0.883302540 
H7 H     0.693768020     0.608723710     0.483232900 
H8 H     0.572967800     0.568390400     0.560735010 
H9 H     0.574556390     0.583846160     0.960766930 
H10 H     0.689149100     0.536246050     1.032899350 
H11 H     0.687313390     0.520685930     0.633063680 
H12 H     0.566416490     0.480554860     0.712430350 
H13 H     0.568343510     0.496108960     1.112251180 
H14 H     0.682912500     0.448388240     1.183074220 
H15 H     0.680578960     0.432674020     0.783540420 
H16 H     0.559540750     0.392823520     0.866225940 
H17 H     0.562097840     0.408476390     1.265821160 
H18 H     0.676616670     0.360550290     1.333836880 
H19 H     0.673475800     0.344691710     0.934634880 
H20 H     0.552276220     0.305226760     1.022198790 
H21 H     0.555828370     0.320928870     1.421623960 
H22 H     0.670297820     0.272692220     1.484528970 
H23 H     0.665908060     0.256735200     1.085647680 
H24 H     0.544587730     0.217838510     1.179833750 
H25 H     0.549634620     0.233457360     1.579373920 
H26 H     0.664059700     0.184328310     1.633409630 
H27 H     0.657243600     0.168420970     1.233340790 
H28 H     0.537015880     0.130432140     1.331835050 
H29 H     0.542805200     0.145307620     1.734695950 
H30 H     0.654686360     0.092891690     1.744063430 
H31 H     0.681426880     0.019544140     1.658387510 
H32 H     0.736837210    -0.051486470     1.633973280 
H33 H     0.739348960    -0.134125300     1.431697450 
H34 H     0.549178700    -0.106399510     0.880753130 
H35 H     0.545457930    -0.023139680     1.080687560 

#END
data_-147.979_gel25_2_995_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 22.5189
_cell_length_b 22.8992
_cell_length_c 4.1478
_cell_angle_alpha 113.5322
_cell_angle_beta 110.1378
_cell_angle_gamma 33.6816
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.332033360     0.913577760     0.392004130 
C2 C     0.215755770     1.020714330     0.507941160 
C3 C     0.155188900     1.009370980     0.464472090 
C4 C     0.038811720     1.116074770     0.580064940 
C5 C    -0.021717840     1.104722310     0.536734520 
C6 C    -0.137968180     1.211437770     0.653685420 
C7 C    -0.198634530     1.200243830     0.610379290 
C8 C    -0.314675320     1.306944130     0.729402220 
C9 C    -0.375563360     1.295970790     0.685526080 
C10 C    -0.491325300     1.402637810     0.807257240 
C11 C    -0.552504370     1.391906730     0.761634850 
C12 C    -0.667936830     1.498523800     0.886587350 
C13 C    -0.729385740     1.487873550     0.835974820 
C14 C    -0.844406700     1.595283830     0.963848560 
C15 C    -1.004592150     1.658280860     0.753485160 
C16 C    -1.149374890     1.693022120     0.563922630 
C17 C    -1.175339400     1.653063240     0.543310120 
C18 C    -1.272550690     1.704141930     0.400731960 
C19 C    -1.344997680     1.796263170     0.276916020 
C20 C    -1.321034010     1.837184320     0.294691770 
C21 C    -1.223641600     1.786198900     0.437550610 
N1 N    -0.905254200     1.587575700     0.912998970 
N2 N    -1.049653470     1.636590310     0.711352940 
N3 N    -1.448232620     1.850791800     0.124925280 
O1 O    -1.049091370     1.732989030     0.661280180 
O2 O    -1.512118700     1.934106290     0.030858400 
O3 O    -1.464639180     1.809790000     0.100689720 
H1 H     0.373389310     0.923973120     0.426226960 
H2 H     0.376665250     0.855260150     0.544641380 
H3 H     0.336235170     0.877883450     0.114407610 
H4 H     0.173567340     1.078363420     0.356743610 
H5 H     0.213749950     1.056004430     0.784012400 
H6 H     0.197393600     0.951624970     0.615533270 
H7 H     0.157094120     0.974112510     0.188169980 
H8 H    -0.003337900     1.173780970     0.428986740 
H9 H     0.036999110     1.151269320     0.856320560 
H10 H     0.020546440     1.046843330     0.687188290 
H11 H    -0.020161650     1.069785030     0.260362850 
H12 H    -0.180215440     1.269354780     0.503485240 
H13 H    -0.139458170     1.246298500     0.930135070 
H14 H    -0.156195350     1.142041410     0.759560820 
H15 H    -0.197540740     1.165793950     0.333722550 
H16 H    -0.357059350     1.365227480     0.580812620 
H17 H    -0.315684690     1.341240350     1.006272430 
H18 H    -0.332925020     1.237290760     0.832661970 
H19 H    -0.375096170     1.262253500     0.408373780 
H20 H    -0.533850640     1.461452630     0.661189220 
H21 H    -0.491710550     1.436101010     1.084848740 
H22 H    -0.509711940     1.332591750     0.905707550 
H23 H    -0.552914800     1.359302750     0.483750840 
H24 H    -0.710475910     1.558008240     0.744220310 
H25 H    -0.667492690     1.530761350     1.165391360 
H26 H    -0.687493770     1.428318580     0.976206590 
H27 H    -0.732257150     1.458204470     0.557163690 
H28 H    -0.887176630     1.654495390     0.821211140 
H29 H    -0.845110080     1.626977080     1.243774060 
H30 H    -0.870974250     1.526738760     0.985612950 
H31 H    -1.005692650     1.572540460     0.797307940 
H32 H    -1.118368990     1.581174700     0.640439330 
H33 H    -1.293425590     1.674250050     0.383275310 
H34 H    -1.379230940     1.908913770     0.196023710 
H35 H    -1.203766200     1.816809470     0.453429980 

#END
data_-147.179_gel25_15_16307_final 
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 23.2909
_cell_length_b 4.1556
_cell_length_c 46.8388
_cell_angle_alpha 90.0
_cell_angle_beta 103.7897
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.040068380     0.668368430     0.632058920 
C2 C    -0.017540680     0.760553420     0.640257550 
C3 C    -0.009083400     0.837991480     0.672948040 
C4 C    -0.066440650     0.930851940     0.681377310 
C5 C    -0.057979110     1.008385710     0.714055070 
C6 C    -0.115344840     1.102371150     0.722426610 
C7 C    -0.106969970     1.179837270     0.755099560 
C8 C    -0.164330160     1.275578370     0.763389790 
C9 C    -0.156075950     1.352399250     0.796067900 
C10 C    -0.213421340     1.450453680     0.804255350 
C11 C    -0.205300100     1.525526240     0.836956200 
C12 C    -0.262621820     1.626356390     0.845026860 
C13 C    -0.254547200     1.696731810     0.877795920 
C14 C    -0.312333860     1.798235730     0.885348020 
C15 C    -0.339804370     1.699792780     0.932063700 
C16 C    -0.352488220     1.661846230     0.983684460 
C17 C    -0.327569310     1.758918160     1.012781920 
C18 C    -0.350851080     1.654146040     1.035666140 
C19 C    -0.399602860     1.450008780     1.029541550 
C20 C    -0.424949820     1.351056490     1.000953740 
C21 C    -0.401734790     1.455660100     0.977946590 
N1 N    -0.305973130     1.861572680     0.916572870 
N2 N    -0.326260570     1.778592490     0.961938300 
N3 N    -0.424488620     1.337598130     1.053718400 
O1 O    -0.378147360     1.508919970     0.920724950 
O2 O    -0.468355450     1.164865450     1.047570280 
O3 O    -0.399919860     1.423016740     1.078711600 
H1 H     0.032776450     0.614773060     0.608617750 
H2 H     0.072434670     0.863576680     0.637167010 
H3 H     0.059974100     0.455468440     0.644251590 
H4 H    -0.049600510     0.564137960     0.634313490 
H5 H    -0.037289240     0.969168450     0.627216700 
H6 H     0.023031420     1.034436450     0.678925660 
H7 H     0.010649870     0.629246880     0.686020790 
H8 H    -0.098534420     0.734379420     0.675391270 
H9 H    -0.086140280     1.139526440     0.668289030 
H10 H    -0.025790810     1.204391720     0.720059670 
H11 H    -0.038419300     0.799502300     0.727150780 
H12 H    -0.147555120     0.906515040     0.716398900 
H13 H    -0.134862640     1.311376410     0.709333560 
H14 H    -0.074603580     1.374931410     0.761156810 
H15 H    -0.087675900     0.970455130     0.768198230 
H16 H    -0.196743890     1.080824580     0.757274830 
H17 H    -0.183538180     1.485340610     0.750319100 
H18 H    -0.123444940     1.546076380     0.802229500 
H19 H    -0.137183730     1.142089490     0.809139090 
H20 H    -0.246131750     1.257390840     0.797988210 
H21 H    -0.232169220     1.661571430     0.791257450 
H22 H    -0.172314230     1.717156610     0.843306200 
H23 H    -0.187020980     1.313707030     0.849951240 
H24 H    -0.295710550     1.435679770     0.838494320 
H25 H    -0.280689480     1.839763720     0.832177830 
H26 H    -0.221400290     1.886469700     0.884648650 
H27 H    -0.237877620     1.482171390     0.890662720 
H28 H    -0.345258340     1.608204610     0.879038360 
H29 H    -0.330048170     2.015701700     0.873268490 
H30 H    -0.274665340     2.017650680     0.926703100 
H31 H    -0.293629480     1.939891120     0.968995630 
H32 H    -0.289553060     1.918100010     1.017360550 
H33 H    -0.332113340     1.726821770     1.058100770 
H34 H    -0.462793020     1.192425670     0.997008410 
H35 H    -0.420823920     1.381407670     0.955663930 

#END
data_-147.043_gel25_14_1406_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 27.3437
_cell_length_b 4.6492
_cell_length_c 55.5367
_cell_angle_alpha 90.0
_cell_angle_beta 18.622
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.358250120     0.502577190     0.230964230 
C2 C     0.267338650     0.667147860     0.254286010 
C3 C     0.193891300     0.470359190     0.269715030 
C4 C     0.102530930     0.632838150     0.293168110 
C5 C     0.029060410     0.436093390     0.308620270 
C6 C    -0.062735290     0.598843420     0.332341170 
C7 C    -0.136226340     0.402440330     0.347781360 
C8 C    -0.228700800     0.565501630     0.371918820 
C9 C    -0.301987780     0.369538240     0.387212500 
C10 C    -0.395357510     0.532960650     0.411898240 
C11 C    -0.467974600     0.337440310     0.426786450 
C12 C    -0.562423460     0.501241990     0.452129340 
C13 C    -0.633044110     0.305748260     0.465915080 
C14 C    -0.727405800     0.473793440     0.491471870 
C15 C    -0.741870300     0.307444690     0.456309270 
C16 C    -0.788521600     0.071027210     0.438117620 
C17 C    -0.872388770    -0.148544910     0.465837330 
C18 C    -0.854940380    -0.202049080     0.433374740 
C19 C    -0.752688050    -0.034897410     0.372496980 
C20 C    -0.668640850     0.183243560     0.344184920 
C21 C    -0.685846100     0.237581460     0.376597120 
N1 N    -0.793904390     0.292511870     0.503790790 
N2 N    -0.813016190     0.110439660     0.474125050 
N3 N    -0.733462170    -0.090704200     0.337721130 
O1 O    -0.644322480     0.477806870     0.404307650 
O2 O    -0.648424600     0.069006870     0.286669030 
O3 O    -0.803649320    -0.294216830     0.361764120 
H1 H     0.409229490     0.648065280     0.220402760 
H2 H     0.284764520     0.351375120     0.274976340 
H3 H     0.451075230     0.378468890     0.179446900 
H4 H     0.342700740     0.821450970     0.210039120 
H5 H     0.177696100     0.795089370     0.304855080 
H6 H     0.118507120     0.315687940     0.313964200 
H7 H     0.283539100     0.342319810     0.219113960 
H8 H     0.177952880     0.787476010     0.248912250 
H9 H     0.012958050     0.760835620     0.343752530 
H10 H    -0.046113330     0.281039260     0.352761770 
H11 H     0.118624690     0.308575570     0.257992090 
H12 H     0.012387400     0.754086270     0.288237320 
H13 H    -0.152330230     0.726190350     0.382995980 
H14 H    -0.210941440     0.246515290     0.391698410 
H15 H    -0.046617460     0.275894030     0.297046990 
H16 H    -0.154092810     0.721871820     0.328087520 
H17 H    -0.318461810     0.691580070     0.422736660 
H18 H    -0.376028630     0.212191610     0.430779640 
H19 H    -0.212190070     0.244627410     0.336279270 
H20 H    -0.321504100     0.691095620     0.368485710 
H21 H    -0.485522870     0.656948260     0.463009460 
H22 H    -0.541110590     0.177952120     0.469846560 
H23 H    -0.377800100     0.215199200     0.375530240 
H24 H    -0.489539740     0.661972990     0.409309780 
H25 H    -0.653371200     0.621921130     0.503738190 
H26 H    -0.705897780     0.143250520     0.508489500 
H27 H    -0.542528340     0.190107640     0.414091710 
H28 H    -0.655005120     0.632790650     0.448780690 
H29 H    -0.820988820     0.589186160     0.543960970 
H30 H    -0.874717990     0.148777770     0.546196390 
H31 H    -0.892355950    -0.020832790     0.518435450 
H32 H    -0.951857580    -0.277879140     0.513321930 
H33 H    -0.918604930    -0.370049140     0.454109040 
H34 H    -0.590278180     0.308824990     0.296835870 
H35 H    -0.621660070     0.405764740     0.355386900 

#END
data_-146.799_gel25_14_3815_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 21.4685
_cell_length_b 4.178
_cell_length_c 57.4527
_cell_angle_alpha 90.0
_cell_angle_beta 155.0271
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.334518310     0.440378070     0.048053620 
C2 C     0.235571260     0.417980480    -0.006972850 
C3 C     0.322410710     0.376994160    -0.000212770 
C4 C     0.224449940     0.353991960    -0.055018590 
C5 C     0.311265350     0.312891300    -0.048257500 
C6 C     0.213112890     0.288723710    -0.103102280 
C7 C     0.299749340     0.247768230    -0.096419120 
C8 C     0.201354350     0.221775000    -0.151307250 
C9 C     0.287790580     0.181574980    -0.144717810 
C10 C     0.189100600     0.153174490    -0.199656020 
C11 C     0.275396460     0.114841710    -0.193142230 
C12 C     0.176378840     0.083555610    -0.248134910 
C13 C     0.262926020     0.049942490    -0.241539000 
C14 C     0.161801560     0.017776300    -0.296992210 
C15 C     0.195071330     0.152737470    -0.326996320 
C16 C     0.271867510     0.239193100    -0.342478350 
C17 C     0.379615840     0.156823510    -0.322563320 
C18 C     0.372117190     0.272737740    -0.347599340 
C19 C     0.255850330     0.473353750    -0.393084790 
C20 C     0.148130340     0.557853180    -0.413471490 
C21 C     0.155257490     0.442046240    -0.388482980 
N1 N     0.241791850    -0.009305530    -0.291833660 
N2 N     0.287819210     0.111898160    -0.314792560 
N3 N     0.247301310     0.597529850    -0.419809610 
O1 O     0.083030320     0.313473360    -0.365287440 
O2 O     0.144438780     0.776039030    -0.459461680 
O3 O     0.343709290     0.515487550    -0.400896020 
H1 H     0.269750130     0.469092050     0.042029080 
H2 H     0.401885090     0.224659940     0.072817800 
H3 H     0.409732910     0.644539790     0.072267770 
H4 H     0.166983240     0.633476820    -0.031450340 
H5 H     0.158938340     0.216731870    -0.030957290 
H6 H     0.391181220     0.161458860     0.024315480 
H7 H     0.399090230     0.578426190     0.023762000 
H8 H     0.155703180     0.569522310    -0.079527050 
H9 H     0.147804750     0.152574770    -0.078961140 
H10 H     0.380259040     0.097747370    -0.023649490 
H11 H     0.387659960     0.514659970    -0.024437570 
H12 H     0.144017950     0.503712680    -0.127735100 
H13 H     0.136802120     0.086798180    -0.126886760 
H14 H     0.369249180     0.033407780    -0.071622200 
H15 H     0.375646800     0.450289570    -0.072829970 
H16 H     0.131617980     0.435774180    -0.176158320 
H17 H     0.125673910     0.018834610    -0.174826490 
H18 H     0.358103590    -0.031526440    -0.119637730 
H19 H     0.362871630     0.385361760    -0.121474100 
H20 H     0.118369480     0.365616110    -0.224828340 
H21 H     0.114435760    -0.051446930    -0.222786100 
H22 H     0.346914550    -0.096364690    -0.167677070 
H23 H     0.349158990     0.320606170    -0.170424140 
H24 H     0.104210010     0.293692910    -0.273725080 
H25 H     0.103296350    -0.123775540    -0.270695840 
H26 H     0.335965570    -0.158915570    -0.215860890 
H27 H     0.333338290     0.259800850    -0.220230540 
H28 H     0.090430180     0.227414370    -0.322441560 
H29 H     0.090976820    -0.192853770    -0.319310860 
H30 H     0.335058570    -0.139857760    -0.260615320 
H31 H     0.377841460    -0.026490150    -0.282073170 
H32 H     0.469912120     0.000289100    -0.287068830 
H33 H     0.454169140     0.211392060    -0.332695620 
H34 H     0.059384740     0.714152920    -0.448883050 
H35 H     0.072731960     0.505040350    -0.403739750 

#END
data_-146.082_gel25_2_1198_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.4906
_cell_length_b 28.9677
_cell_length_c 4.265
_cell_angle_alpha 52.4136
_cell_angle_beta 36.6514
_cell_angle_gamma 67.9082
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.981952100     0.841682850     0.740883640 
C2 C     0.866218940     0.858957100     1.014435040 
C3 C     0.884714510     0.924433870     0.572467630 
C4 C     0.769489170     0.942161630     0.841372050 
C5 C     0.787989100     1.007610680     0.399419390 
C6 C     0.672709760     1.025202800     0.668040470 
C7 C     0.691039150     1.090645940     0.226831760 
C8 C     0.575713690     1.108043750     0.494786610 
C9 C     0.593821980     1.173511600     0.054942270 
C10 C     0.478451160     1.190662040     0.321921270 
C11 C     0.496345890     1.256208390    -0.115749940 
C12 C     0.380933100     1.273075220     0.149951010 
C13 C     0.398870680     1.338836550    -0.284254150 
C14 C     0.282457280     1.354645920    -0.010620490 
C15 C     0.230726740     1.451808400    -0.169878260 
C16 C     0.208710830     1.557919910    -0.536813570 
C17 C     0.255359400     1.614846220    -1.075778940 
C18 C     0.210164260     1.663328810    -1.031683130 
C19 C     0.117263990     1.655111530    -0.443468270 
C20 C     0.069780020     1.599255610     0.095435520 
C21 C     0.114849920     1.550527450     0.053133550 
N1 N     0.297007260     1.417411290    -0.411478930 
N2 N     0.259498060     1.511496430    -0.623384600 
N3 N     0.068975370     1.706368580    -0.393330690 
O1 O     0.153809900     1.431902970     0.386334290 
O2 O    -0.013661250     1.697637210     0.131839200 
O3 O     0.114163440     1.755046880    -0.880416180 
H1 H     0.966203990     0.794742470     1.065350190 
H2 H     1.041420790     0.848003750     0.294171380 
H3 H     1.028605750     0.869338650     0.646461110 
H4 H     0.807292540     0.850932190     1.467950320 
H5 H     0.819893570     0.829625590     1.119363910 
H6 H     0.943753050     0.932525200     0.118195460 
H7 H     0.931016800     0.953833260     0.467447290 
H8 H     0.710492130     0.934052760     1.295591880 
H9 H     0.723253650     0.912730390     0.946349890 
H10 H     0.847188360     1.015761720    -0.055305880 
H11 H     0.833954030     1.037065070     0.295574630 
H12 H     0.613460150     1.017002780     1.123032200 
H13 H     0.626825130     0.995750510     0.771449930 
H14 H     0.750622280     1.098913220    -0.228990520 
H15 H     0.736491150     1.120123120     0.125330640 
H16 H     0.516020740     1.099654470     0.951245470 
H17 H     0.530425250     1.078615060     0.595072360 
H18 H     0.653980270     1.182006070    -0.402713330 
H19 H     0.638499330     1.202960480    -0.042565560 
H20 H     0.418106460     1.181944360     0.780694320 
H21 H     0.434046620     1.161345820     0.416997700 
H22 H     0.557285110     1.265109100    -0.576215800 
H23 H     0.539839890     1.285545390    -0.206757430 
H24 H     0.319742790     1.263788990     0.612181410 
H25 H     0.337832370     1.244005340     0.236696270 
H26 H     0.460239260     1.348791570    -0.749264250 
H27 H     0.439233380     1.368007620    -0.359874840 
H28 H     0.221601140     1.345800710     0.447711550 
H29 H     0.240037160     1.327077080     0.062777120 
H30 H     0.359865580     1.435441480    -0.874158370 
H31 H     0.324796180     1.523159970    -1.070982240 
H32 H     0.327809960     1.620854680    -1.532607710 
H33 H     0.245227350     1.707264570    -1.441920410 
H34 H    -0.002360400     1.594518130     0.544565760 
H35 H     0.079112060     1.506931780     0.465850650 

#END
data_-145.897_gel25_4_4548_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 12.9768
_cell_length_b 4.1304
_cell_length_c 21.4577
_cell_angle_alpha 90.0
_cell_angle_beta 108.4432
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.906482110     0.702110550     0.258306940 
C2 C     1.014858870     0.771496080     0.246818140 
C3 C     1.002679550     0.844124490     0.174884530 
C4 C     1.110619540     0.914222460     0.162867100 
C5 C     1.098433690     0.986951730     0.090960670 
C6 C     1.206409580     1.058190540     0.079069390 
C7 C     1.194381550     1.130821330     0.007182940 
C8 C     1.302379470     1.203845210    -0.004532580 
C9 C     1.290560320     1.275782720    -0.076416890 
C10 C     1.398573680     1.351160340    -0.087911110 
C11 C     1.386963980     1.421288180    -0.159830010 
C12 C     1.494985370     1.499490510    -0.171073540 
C13 C     1.483367170     1.564868390    -0.243134850 
C14 C     1.592230130     1.643707150    -0.253201210 
C15 C     1.650820770     1.545862510    -0.349768630 
C16 C     1.681709480     1.504424060    -0.459194090 
C17 C     1.638076130     1.592907100    -0.525710110 
C18 C     1.685898770     1.490723670    -0.571403570 
C19 C     1.778422040     1.297874770    -0.550687190 
C20 C     1.822946100     1.207549670    -0.485203140 
C21 C     1.775232770     1.309592870    -0.439235000 
N1 N     1.583535460     1.701778870    -0.321719810 
N2 N     1.628406490     1.617815410    -0.416405750 
N3 N     1.829507090     1.188259490    -0.598914510 
O1 O     1.723395800     1.365257050    -0.319211660 
O2 O     1.916358820     1.044668750    -0.578422100 
O3 O     1.782280150     1.246656020    -0.657013430 
H1 H     0.917514610     0.651521980     0.310022530 
H2 H     0.851269860     0.908665050     0.243634320 
H3 H     0.866071770     0.492596070     0.229667490 
H4 H     1.069436770     0.564051930     0.263272760 
H5 H     1.054844760     0.976979350     0.277282870 
H6 H     0.948002890     1.051609990     0.158350990 
H7 H     0.962720840     0.638497550     0.144352230 
H8 H     1.165256430     0.706719140     0.179416630 
H9 H     1.150514040     1.119795280     0.193429460 
H10 H     1.043614110     1.194016670     0.074360520 
H11 H     1.058792500     0.781116100     0.060397570 
H12 H     1.261271500     0.851273840     0.095722130 
H13 H     1.245976140     1.264163220     0.109622100 
H14 H     1.139218100     1.337022810    -0.009551000 
H15 H     1.155219140     0.924386900    -0.023357340 
H16 H     1.357634030     0.997982600     0.012331860 
H17 H     1.341392980     1.410685740     0.025937440 
H18 H     1.234886000     1.480632290    -0.093406340 
H19 H     1.252116550     1.068276680    -0.106853260 
H20 H     1.454401210     1.146924920    -0.070683790 
H21 H     1.436772660     1.559512020    -0.057649860 
H22 H     1.330604170     1.624165540    -0.177267340 
H23 H     1.349612810     1.212061240    -0.190033450 
H24 H     1.551544460     1.297578870    -0.153228580 
H25 H     1.531988420     1.710352620    -0.141210590 
H26 H     1.426698750     1.765778440    -0.261681460 
H27 H     1.448913740     1.352332000    -0.272882690 
H28 H     1.648512510     1.442447730    -0.235858430 
H29 H     1.628709220     1.858580050    -0.225048740 
H30 H     1.524387690     1.849364090    -0.348551490 
H31 H     1.566320050     1.770698890    -0.436814780 
H32 H     1.565900300     1.743307500    -0.541439390 
H33 H     1.653169370     1.556879950    -0.622614350 
H34 H     1.894879700     1.057593830    -0.470864540 
H35 H     1.808657430     1.241919720    -0.388297060 

#END
data_-145.809_gel25_2_8645_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 28.6427
_cell_length_b 16.4315
_cell_length_c 4.5066
_cell_angle_alpha 144.9526
_cell_angle_beta 107.3432
_cell_angle_gamma 85.732
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.286320480     0.488213300     0.203360300 
C2 C     0.245953140     0.527527770     0.054497330 
C3 C     0.203928920     0.561629650     0.261077120 
C4 C     0.163377950     0.601253930     0.114848130 
C5 C     0.121380160     0.635401190     0.321570360 
C6 C     0.080965820     0.675549800     0.176854810 
C7 C     0.038924070     0.709661800     0.383025170 
C8 C    -0.001280150     0.750629010     0.240781200 
C9 C    -0.043427010     0.784435980     0.445395610 
C10 C    -0.083356910     0.826481920     0.306453610 
C11 C    -0.125694250     0.859471300     0.507862670 
C12 C    -0.165301780     0.902811420     0.372922910 
C13 C    -0.207989010     0.933619020     0.567328060 
C14 C    -0.247025210     0.977282730     0.430192230 
C15 C    -0.336603550     0.902329720     0.209415060 
C16 C    -0.422880280     0.865653030     0.171303310 
C17 C    -0.448792230     0.925327040     0.512494200 
C18 C    -0.500039740     0.855536330     0.271309150 
C19 C    -0.525904670     0.724572470    -0.317414530 
C20 C    -0.501067760     0.663621210    -0.662826360 
C21 C    -0.449681700     0.733298960    -0.422540820 
N1 N    -0.288615940     1.004849660     0.603138760 
N2 N    -0.371229630     0.943078970     0.449097880 
N3 N    -0.580263220     0.649835810    -0.576189380 
O1 O    -0.347806800     0.787996460    -0.298512530 
O2 O    -0.601464190     0.531502940    -1.095033160 
O3 O    -0.601364920     0.710147040    -0.257981510 
H1 H     0.315861950     0.464594740     0.051744820 
H2 H     0.305555070     0.579851670     0.662987360 
H3 H     0.268692880     0.389799310     0.012984140 
H4 H     0.228120000     0.435400950    -0.406594650 
H5 H     0.264774460     0.624021660     0.238122010 
H6 H     0.221742370     0.653770600     0.722546180 
H7 H     0.185043940     0.465072900     0.077233020 
H8 H     0.145587900     0.509101820    -0.346565780 
H9 H     0.182302300     0.697780920     0.298739010 
H10 H     0.139172470     0.727340700     0.782816470 
H11 H     0.102356890     0.538770120     0.136666600 
H12 H     0.063203860     0.583680160    -0.284320410 
H13 H     0.100014050     0.772239170     0.362156750 
H14 H     0.056691850     0.801184310     0.843933750 
H15 H     0.019725200     0.612786560     0.196030460 
H16 H    -0.018969520     0.659265590    -0.219961140 
H17 H     0.017941220     0.847682620     0.428816740 
H18 H    -0.025738800     0.875308420     0.905751790 
H19 H    -0.062850320     0.687113320     0.254936720 
H20 H    -0.100898140     0.735897020    -0.153573560 
H21 H    -0.063928520     0.924180920     0.498947790 
H22 H    -0.108194180     0.949400920     0.967337710 
H23 H    -0.145411630     0.761424680     0.311928530 
H24 H    -0.182533510     0.813330500    -0.085964750 
H25 H    -0.145617570     1.001594090     0.572489140 
H26 H    -0.191261720     1.022646870     1.025630640 
H27 H    -0.228531880     0.834232650     0.358915410 
H28 H    -0.264478720     0.888093970    -0.026567210 
H29 H    -0.228140200     1.077910980     0.638683580 
H30 H    -0.280771360     1.098148800     1.019733020 
H31 H    -0.357828970     1.040343760     0.875321040 
H32 H    -0.428326640     1.027481620     0.971208510 
H33 H    -0.520363020     0.900182450     0.528554940 
H34 H    -0.522363200     0.561759330    -1.118504950 
H35 H    -0.429841260     0.687632100    -0.683779520 

#END
data_-145.462_gel25_2_457_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 21.308
_cell_length_b 4.562
_cell_length_c 13.4133
_cell_angle_alpha 70.2058
_cell_angle_beta 117.1171
_cell_angle_gamma 98.3901
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.957980430     0.174669730     0.067843830 
C2 C     0.977941740     0.216382380     0.187151000 
C3 C     0.913858480     0.239326520     0.207190030 
C4 C     0.933248830     0.280761210     0.326349480 
C5 C     0.869184870     0.303571320     0.346395440 
C6 C     0.888674190     0.343828380     0.465781480 
C7 C     0.824672500     0.366829640     0.485953300 
C8 C     0.844289160     0.405245790     0.605666690 
C9 C     0.780357490     0.429043580     0.625900890 
C10 C     0.800129530     0.465035530     0.746035500 
C11 C     0.736252990     0.490692460     0.766123300 
C12 C     0.756196200     0.523787020     0.886757040 
C13 C     0.692264730     0.553937070     0.905942700 
C14 C     0.713411900     0.585528650     1.027215430 
C15 C     0.661191570     0.754733270     1.128733170 
C16 C     0.587346300     0.904371400     1.206063820 
C17 C     0.517445780     0.922215210     1.188253560 
C18 C     0.502326630     1.040487730     1.257175050 
C19 C     0.557473020     1.142441880     1.345066760 
C20 C     0.626947010     1.126948750     1.364238910 
C21 C     0.642319300     1.008436640     1.295320220 
N1 N     0.653340810     0.619832740     1.046892780 
N2 N     0.597911310     0.782137780     1.132629460 
N3 N     0.541808840     1.268544720     1.418426810 
O1 O     0.717936550     0.839126670     1.192195910 
O2 O     0.591690380     1.335403100     1.500552280 
O3 O     0.479634980     1.299864380     1.393282310 
H1 H     1.004669200     0.158565970     0.055917660 
H2 H     0.927449330    -0.037627320     0.059319720 
H3 H     0.925766630     0.370735720    -0.004572080 
H4 H     1.009784830     0.426519570     0.194467180 
H5 H     1.011605750     0.021116160     0.257933780 
H6 H     0.881921620     0.029179230     0.199807200 
H7 H     0.880148040     0.434837990     0.136421340 
H8 H     0.965188010     0.490870110     0.333687170 
H9 H     0.966966890     0.085204950     0.397039320 
H10 H     0.837158420     0.093779470     0.338810750 
H11 H     0.835540980     0.499574380     0.275895070 
H12 H     0.920754110     0.553448390     0.473422650 
H13 H     0.922286610     0.147654200     0.536240260 
H14 H     0.792450400     0.157722140     0.477905500 
H15 H     0.791190310     0.563736450     0.415785220 
H16 H     0.876640400     0.613941740     0.613835680 
H17 H     0.877665630     0.207945370     0.675789710 
H18 H     0.747798610     0.221093280     0.617165330 
H19 H     0.747178170     0.627367830     0.556180900 
H20 H     0.832920240     0.672228320     0.754979110 
H21 H     0.833083170     0.265984690     0.815730630 
H22 H     0.703157310     0.284582480     0.756459370 
H23 H     0.703597560     0.691152000     0.697048540 
H24 H     0.789672630     0.728625600     0.896700410 
H25 H     0.788448880     0.322027710     0.955903140 
H26 H     0.658189500     0.350879740     0.895869510 
H27 H     0.660846930     0.759145240     0.838863680 
H28 H     0.746385100     0.790238740     1.037144970 
H29 H     0.744043410     0.382053180     1.097061830 
H30 H     0.605563650     0.552991000     0.995958100 
H31 H     0.553952130     0.704583020     1.075983880 
H32 H     0.474764650     0.842232590     1.119508760 
H33 H     0.448886860     1.055545040     1.244357690 
H34 H     0.668450180     1.208219150     1.433310240 
H35 H     0.695845570     0.994687670     1.308974520 

#END
data_-145.335_gel25_1_3307_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
_cell_length_a 25.8947
_cell_length_b 10.4041
_cell_length_c 4.8284
_cell_angle_alpha 35.367
_cell_angle_beta 101.9142
_cell_angle_gamma 122.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.555691420     0.259875180     0.002072050 
C2 C     0.500502890     0.253713050    -0.187435990 
C3 C     0.471822620     0.355388440    -0.206482200 
C4 C     0.416626330     0.350359050    -0.396131730 
C5 C     0.387978250     0.452115460    -0.415370800 
C6 C     0.332978370     0.448006080    -0.607068750 
C7 C     0.304248120     0.549563820    -0.626303790 
C8 C     0.249560210     0.546925610    -0.821151460 
C9 C     0.220638170     0.647738790    -0.839432230 
C10 C     0.166362350     0.647053810    -1.038408740 
C11 C     0.137090520     0.746162160    -1.053868260 
C12 C     0.083305650     0.747834430    -1.257772470 
C13 C     0.053375750     0.842858500    -1.265296420 
C14 C    -0.000053960     0.844036910    -1.472403730 
C15 C    -0.084488060     0.727805670    -1.006602250 
C16 C    -0.158550110     0.705921150    -0.686321810 
C17 C    -0.174492930     0.869036370    -0.871799640 
C18 C    -0.226840450     0.744013130    -0.513627660 
C19 C    -0.263878520     0.452685510     0.036754370 
C20 C    -0.249020770     0.287341700     0.229058330 
C21 C    -0.196573680     0.411927290    -0.128880220 
N1 N    -0.030236830     0.929260400    -1.474844980 
N2 N    -0.104989350     0.848924150    -1.074736570 
N3 N    -0.319428480     0.318742310     0.419170390 
O1 O    -0.112239760     0.468786480    -0.576660670 
O2 O    -0.352709750     0.058940140     0.898040690 
O3 O    -0.329348490     0.474694220     0.237353680 
H1 H     0.575319070     0.186694300     0.011208950 
H2 H     0.600615720     0.482956920    -0.270673600 
H3 H     0.533945280     0.115551820     0.413302730 
H4 H     0.456888150     0.029525550     0.085079110 
H5 H     0.523094600     0.394029310    -0.593999420 
H6 H     0.515445850     0.579710440    -0.478884300 
H7 H     0.449158110     0.214957070     0.200376900 
H8 H     0.373031450     0.126041070    -0.123687160 
H9 H     0.439336110     0.490772950    -0.802886160 
H10 H     0.431584540     0.676192400    -0.686884480 
H11 H     0.365103870     0.311304930    -0.008398190 
H12 H     0.289399990     0.224008620    -0.335897650 
H13 H     0.355902000     0.588990000    -1.014189800 
H14 H     0.347847790     0.773169730    -0.895954950 
H15 H     0.281065050     0.407904280    -0.218782230 
H16 H     0.206033580     0.323500800    -0.552291400 
H17 H     0.272827440     0.689067770    -1.229124110 
H18 H     0.264185020     0.870608350    -1.106133170 
H19 H     0.197013270     0.504624710    -0.430891240 
H20 H     0.122954900     0.424519770    -0.773133340 
H21 H     0.190110840     0.791141850    -1.447907860 
H22 H     0.180483340     0.967949540    -1.316221980 
H23 H     0.112828430     0.600725140    -0.643720790 
H24 H     0.040174260     0.526588050    -0.997667270 
H25 H     0.107740180     0.895072830    -1.669874920 
H26 H     0.096015190     1.063596470    -1.522804650 
H27 H     0.027477020     0.692424730    -0.852734490 
H28 H    -0.043267890     0.623753810    -1.212508340 
H29 H     0.024097770     0.995842980    -1.888490340 
H30 H    -0.008594970     1.141680840    -1.822860310 
H31 H    -0.078335100     1.066388990    -1.449021140 
H32 H    -0.145343360     1.096085900    -1.301639860 
H33 H    -0.239566440     0.866921990    -0.650849970 
H34 H    -0.278860110     0.061660170     0.659205010 
H35 H    -0.184375770     0.287010710     0.013095070 

#END
data_-145.310_gel25_2_5767_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 24.9228
_cell_length_b 18.0807
_cell_length_c 4.7998
_cell_angle_alpha 74.2759
_cell_angle_beta 85.9783
_cell_angle_gamma 142.6464
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.631398870     0.841368150     0.546739870 
C2 C     0.534001580     0.746179750     0.527287850 
C3 C     0.534230280     0.830074310     0.342686950 
C4 C     0.437173640     0.735874340     0.321508730 
C5 C     0.437424100     0.819759360     0.136850820 
C6 C     0.340467020     0.725503090     0.114815970 
C7 C     0.340566760     0.809199510    -0.069627390 
C8 C     0.243791930     0.714909920    -0.093055380 
C9 C     0.243635910     0.798331850    -0.276724030 
C10 C     0.147111510     0.704021810    -0.302012800 
C11 C     0.146590250     0.787108850    -0.483915780 
C12 C     0.050372500     0.692798600    -0.511466440 
C13 C     0.049399240     0.775627440    -0.689138370 
C14 C    -0.047256270     0.679436290    -0.715005080 
C15 C    -0.114729050     0.700929570    -1.008064150 
C16 C    -0.166148570     0.759709000    -1.295932990 
C17 C    -0.147348640     0.861961220    -1.421290650 
C18 C    -0.197910780     0.846506800    -1.576937810 
C19 C    -0.268152700     0.727733620    -1.608482250 
C20 C    -0.287918870     0.625367890    -1.486516740 
C21 C    -0.237353020     0.640508060    -1.330339860 
N1 N    -0.050735710     0.755433510    -0.878737370 
N2 N    -0.111893070     0.783510510    -1.142469220 
N3 N    -0.322166070     0.710559790    -1.772980740 
O1 O    -0.167862420     0.592054230    -1.007767000 
O2 O    -0.390501200     0.598118850    -1.768671420 
O3 O    -0.295798250     0.809811750    -1.905372630 
H1 H     0.629262890     0.778849070     0.679255880 
H2 H     0.697644670     0.928679440     0.298662380 
H3 H     0.643226010     0.891434890     0.676056330 
H4 H     0.468702110     0.657828290     0.778541070 
H5 H     0.522654990     0.694555710     0.404280030 
H6 H     0.599606010     0.918602410     0.091217450 
H7 H     0.545522190     0.881719790     0.465742480 
H8 H     0.371837230     0.647371140     0.572996110 
H9 H     0.425943950     0.684263060     0.198512290 
H10 H     0.502878800     0.908459760    -0.114408950 
H11 H     0.448394490     0.871088970     0.260239910 
H12 H     0.274999060     0.636723770     0.366041410 
H13 H     0.329575740     0.674271040    -0.008760800 
H14 H     0.406231280     0.898302860    -0.320481380 
H15 H     0.351043850     0.859966290     0.054636350 
H16 H     0.178104940     0.625622710     0.157732510 
H17 H     0.233472480     0.664393890    -0.217893320 
H18 H     0.309592060     0.888079580    -0.526996730 
H19 H     0.253374160     0.848176140    -0.150879480 
H20 H     0.081126000     0.613951840    -0.051864810 
H21 H     0.137633750     0.654658710    -0.429058920 
H22 H     0.212897880     0.877803400    -0.733419960 
H23 H     0.155215300     0.835474930    -0.355467890 
H24 H    -0.015934310     0.601609660    -0.262131470 
H25 H     0.042134270     0.645235990    -0.642167750 
H26 H     0.115546440     0.867482300    -0.938665450 
H27 H     0.055144520     0.820324910    -0.555208740 
H28 H    -0.113370220     0.589042170    -0.467206460 
H29 H    -0.055066720     0.634300000    -0.852373140 
H30 H    -0.007936580     0.845753580    -0.883411720 
H31 H    -0.065078380     0.871745420    -1.129264250 
H32 H    -0.092462580     0.954240770    -1.395580010 
H33 H    -0.184189830     0.924217910    -1.674118030 
H34 H    -0.342959150     0.534487400    -1.515445950 
H35 H    -0.251725050     0.562234440    -1.234422820 

#END
data_-145.298_gel25_14_2007_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 11.5729
_cell_length_b 4.2027
_cell_length_c 59.1654
_cell_angle_alpha 90.0
_cell_angle_beta 50.4521
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.321465820     0.461585050     0.871762080 
C2 C     0.226491030     0.505048260     0.862288210 
C3 C     0.312650980     0.433799570     0.829766140 
C4 C     0.218605470     0.476231890     0.820067990 
C5 C     0.304726690     0.404880100     0.787559100 
C6 C     0.210354390     0.446274690     0.777921840 
C7 C     0.296319810     0.375167210     0.745415440 
C8 C     0.201492870     0.414906930     0.735864810 
C9 C     0.287352680     0.344647990     0.703348480 
C10 C     0.191951020     0.382193450     0.693907820 
C11 C     0.277890590     0.313823860     0.661360670 
C12 C     0.181826330     0.348727370     0.652045490 
C13 C     0.268548550     0.284773780     0.619416210 
C14 C     0.170250730     0.319781030     0.610613540 
C15 C     0.202009970     0.397227230     0.565793330 
C16 C     0.278293460     0.427696680     0.515521620 
C17 C     0.387461570     0.325362850     0.486379830 
C18 C     0.378430200     0.408610550     0.464950490 
C19 C     0.259176680     0.596215840     0.472596080 
C20 C     0.150008690     0.699988310     0.501257640 
C21 C     0.158665310     0.616948050     0.522808980 
N1 N     0.251072430     0.265082160     0.579478530 
N2 N     0.295954510     0.333066250     0.535742300 
N3 N     0.248988160     0.685762270     0.449965080 
O1 O     0.087134800     0.552374010     0.578724210 
O2 O     0.145842660     0.860743990     0.457110360 
O3 O     0.344403550     0.580278410     0.425176230 
H1 H     0.257223220     0.513536880     0.895056560 
H2 H     0.362931660     0.217260570     0.867940810 
H3 H     0.418954770     0.619533130     0.859424820 
H4 H     0.183634190     0.749373260     0.866956360 
H5 H     0.127769720     0.350217770     0.875472850 
H6 H     0.355685700     0.189348000     0.825065640 
H7 H     0.411444890     0.588797760     0.816548630 
H8 H     0.175590850     0.720659080     0.824777430 
H9 H     0.119842280     0.321217400     0.833301810 
H10 H     0.348024550     0.160685850     0.782832130 
H11 H     0.403291700     0.560387640     0.774313730 
H12 H     0.166937040     0.690367040     0.782671930 
H13 H     0.111852530     0.290567760     0.791165920 
H14 H     0.340200820     0.131451330     0.740637540 
H15 H     0.394494960     0.531698660     0.732159070 
H16 H     0.157331940     0.658383150     0.740700560 
H17 H     0.103484840     0.257860140     0.749096140 
H18 H     0.332175330     0.101713360     0.698468430 
H19 H     0.384883130     0.502868800     0.690107250 
H20 H     0.146630380     0.624681880     0.698893810 
H21 H     0.094742340     0.222966940     0.707080960 
H22 H     0.324120040     0.072096200     0.656294410 
H23 H     0.374364830     0.474689710     0.648176750 
H24 H     0.134812700     0.589708630     0.657295560 
H25 H     0.085861450     0.186040140     0.665091780 
H26 H     0.316612770     0.044693860     0.613842550 
H27 H     0.362250860     0.451508690     0.606313740 
H28 H     0.123996070     0.559941690     0.615644860 
H29 H     0.076257540     0.153049680     0.622904000 
H30 H     0.346658710     0.138239700     0.568061990 
H31 H     0.388369130     0.201969260     0.527291340 
H32 H     0.480087360     0.179175880     0.480609420 
H33 H     0.461546700     0.331682930     0.442497790 
H34 H     0.058941650     0.845359970     0.506406620 
H35 H     0.075052650     0.695228950     0.545126060 

#END
data_-144.781_gel25_2_1848_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.913
_cell_length_b 25.6373
_cell_length_c 10.4226
_cell_angle_alpha 98.5286
_cell_angle_beta 151.0098
_cell_angle_gamma 77.5746
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.747616760     0.773190620     0.328810090 
C2 C     0.765951860     0.801549410     0.224265650 
C3 C     0.844891940     0.857771460     0.317930740 
C4 C     0.864135040     0.886471590     0.214682840 
C5 C     0.943173380     0.942666430     0.308410900 
C6 C     0.963488080     0.971232700     0.205794160 
C7 C     1.042359800     1.027443830     0.299226460 
C8 C     1.064367740     1.055812370     0.197654690 
C9 C     1.142480170     1.112082470     0.290343350 
C10 C     1.166727460     1.140196520     0.190173100 
C11 C     1.243011330     1.196590180     0.281414010 
C12 C     1.269951560     1.224409400     0.182946770 
C13 C     1.341690140     1.281064170     0.271201890 
C14 C     1.368799840     1.308031480     0.171463990 
C15 C     1.330623850     1.399805000     0.094549790 
C16 C     1.331539940     1.496962330     0.084932730 
C17 C     1.412537140     1.543861150     0.214768260 
C18 C     1.354466920     1.591691510     0.121993360 
C19 C     1.213922400     1.592923890    -0.103024530 
C20 C     1.131956500     1.547064680    -0.234459360 
C21 C     1.189869180     1.499023550    -0.141995880 
N1 N     1.432026250     1.362473890     0.249406080 
N2 N     1.398234240     1.450468340     0.191628070 
N3 N     1.151274320     1.643547410    -0.202746120 
O1 O     1.197584950     1.389447420    -0.106096910 
O2 O     1.026825780     1.643432680    -0.401512750 
O3 O     1.227080100     1.683099810    -0.081336920 
H1 H     0.691398680     0.733157450     0.259284570 
H2 H     0.971410830     0.768815750     0.546186700 
H3 H     0.566342950     0.795921780     0.263181490 
H4 H     0.541496520     0.804325070     0.006483470 
H5 H     0.943453870     0.777316910     0.287151190 
H6 H     1.069435600     0.855042280     0.535912310 
H7 H     0.667243410     0.882070530     0.254941980 
H8 H     0.639591370     0.889180200    -0.003260290 
H9 H     1.041759000     0.862136500     0.277715570 
H10 H     1.167381480     0.939978750     0.526352250 
H11 H     0.765183220     0.967058510     0.244849570 
H12 H     0.739400350     0.973879640    -0.012133610 
H13 H     1.141643880     0.946830990     0.269553930 
H14 H     1.265901560     1.024829210     0.517155710 
H15 H     0.863578290     1.051926240     0.234590400 
H16 H     0.841103140     1.058324090    -0.020239640 
H17 H     1.243609590     1.031348610     0.262792480 
H18 H     1.364968650     1.109626360     0.508233480 
H19 H     0.962341430     1.136646820     0.223954260 
H20 H     0.944746600     1.142462720    -0.027637430 
H21 H     1.347796920     1.115707810     0.257526150 
H22 H     1.463940270     1.194440180     0.499193130 
H23 H     1.060717220     1.221218610     0.212269790 
H24 H     1.049837810     1.226224420    -0.034661870 
H25 H     1.453989030     1.199952770     0.253777900 
H26 H     1.560929200     1.279850630     0.488610310 
H27 H     1.154891740     1.305961760     0.195624770 
H28 H     1.149462830     1.310197960    -0.045125100 
H29 H     1.557010820     1.284798360     0.246324790 
H30 H     1.541201470     1.372520300     0.413996410 
H31 H     1.509388540     1.454572750     0.359758910 
H32 H     1.522007700     1.542541140     0.390077230 
H33 H     1.415413730     1.627978290     0.219812300 
H34 H     1.023198290     1.549499780    -0.408622420 
H35 H     1.127930420     1.463106410    -0.241364380 

#END
data_-144.749_gel25_33_2345_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 8.7358
_cell_length_b 4.9623
_cell_length_c 50.2483
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.216949990     0.444957720     0.246089180 
C2 C     0.354270950     0.565836990     0.260731030 
C3 C     0.379186470     0.443574950     0.288361590 
C4 C     0.516390310     0.562907750     0.303168550 
C5 C     0.541327400     0.440601090     0.330785500 
C6 C     0.678922910     0.559446660     0.345525280 
C7 C     0.703987000     0.437461470     0.373151410 
C8 C     0.842164050     0.555472440     0.387791630 
C9 C     0.867214160     0.434213480     0.415449030 
C10 C     1.006145860     0.551093600     0.429960980 
C11 C     1.030819500     0.431168140     0.457682800 
C12 C     1.170648800     0.546661870     0.472045960 
C13 C     1.193766040     0.429314670     0.499902000 
C14 C     1.334457210     0.546776180     0.513848830 
C15 C     1.278425550     0.545870810     0.561745370 
C16 C     1.249560230     0.470459810     0.610877650 
C17 C     1.293932190     0.300160960     0.631897000 
C18 C     1.240344870     0.342062930     0.657438850 
C19 C     1.141255150     0.556316640     0.662157280 
C20 C     1.095910140     0.727178410     0.641687890 
C21 C     1.149427010     0.685838630     0.616049290 
N1 N     1.357516650     0.441233620     0.540638300 
N2 N     1.308880080     0.413812290     0.585743380 
N3 N     1.083806910     0.601765680     0.689201600 
O1 O     1.191523520     0.736580190     0.559688100 
O2 O     1.003776190     0.800778780     0.693064710 
O3 O     1.119202140     0.437762940     0.706397140 
H1 H     0.201932580     0.535505240     0.226428730 
H2 H     0.231000680     0.227592990     0.243342460 
H3 H     0.111042040     0.476595990     0.257293650 
H4 H     0.338935560     0.784239420     0.262684160 
H5 H     0.458062200     0.537398200     0.248786170 
H6 H     0.394448080     0.224926030     0.286430740 
H7 H     0.275388360     0.472080650     0.300339670 
H8 H     0.501078620     0.781518010     0.305088980 
H9 H     0.620098400     0.534357790     0.291172290 
H10 H     0.556314180     0.221910730     0.328874710 
H11 H     0.437794560     0.469698770     0.342811860 
H12 H     0.664019270     0.778163940     0.347416050 
H13 H     0.782425890     0.530144500     0.333493540 
H14 H     0.718356690     0.218609240     0.371275450 
H15 H     0.600747000     0.467673400     0.385226160 
H16 H     0.827976550     0.774386070     0.389616960 
H17 H     0.945397660     0.524734260     0.375724690 
H18 H     0.880654820     0.215111650     0.413649610 
H19 H     0.764343420     0.466256280     0.427570110 
H20 H     0.993022870     0.770289180     0.431666860 
H21 H     1.109076240     0.518032880     0.417874770 
H22 H     1.042980760     0.211731790     0.456032410 
H23 H     0.928465780     0.466111120     0.469844510 
H24 H     1.158937620     0.766208950     0.473531000 
H25 H     1.273247770     0.509945770     0.459965110 
H26 H     1.205163320     0.209566880     0.498714650 
H27 H     1.093229690     0.471093760     0.512219150 
H28 H     1.322769690     0.765085490     0.515505080 
H29 H     1.438162950     0.505479760     0.502364940 
H30 H     1.428391170     0.283339530     0.543102040 
H31 H     1.382860680     0.257995410     0.585162220 
H32 H     1.371221670     0.133548850     0.628039490 
H33 H     1.273499150     0.212706650     0.673744650 
H34 H     1.018823460     0.891598380     0.646080480 
H35 H     1.115487140     0.816279590     0.599954380 

#END
data_-143.981_gel25_9_5632_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 50.7636
_cell_length_b 4.9572
_cell_length_c 8.7178
_cell_angle_alpha 90.0
_cell_angle_beta 89.4066
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.214978530     0.309087750     0.693812620 
C2 C     0.200156100     0.185059220     0.559173950 
C3 C     0.172894910     0.309558900     0.535874530 
C4 C     0.157910810     0.187099820     0.401354140 
C5 C     0.130663110     0.311641960     0.378031130 
C6 C     0.115745420     0.189650070     0.243105700 
C7 C     0.088488110     0.313867180     0.219660020 
C8 C     0.073668940     0.192680200     0.084132020 
C9 C     0.046379960     0.316174350     0.060711730 
C10 C     0.031687790     0.196079830    -0.075598650 
C11 C     0.004334260     0.318259060    -0.098620110 
C12 C    -0.010210580     0.199505730    -0.235861100 
C13 C    -0.037697280     0.319171580    -0.257280480 
C14 C    -0.051833330     0.198374940    -0.395408470 
C15 C    -0.099235610     0.202934620    -0.336157920 
C16 C    -0.147809700     0.282193770    -0.304032900 
C17 C    -0.168520070     0.453566860    -0.347662130 
C18 C    -0.193828070     0.413496660    -0.292359640 
C19 C    -0.198620830     0.200017940    -0.192278760 
C20 C    -0.178455220     0.028120410    -0.147640740 
C21 C    -0.153051760     0.067622730    -0.202876990 
N1 N    -0.078276340     0.306113610    -0.416756020 
N2 N    -0.122896770     0.337006670    -0.365090720 
N3 N    -0.225418170     0.156512440    -0.133010450 
O1 O    -0.097328100     0.011799980    -0.249252910 
O2 O    -0.229137550    -0.035908700    -0.047233600 
O3 O    -0.242565410     0.315427980    -0.172745350 
H1 H     0.234368430     0.216853770     0.707714440 
H2 H     0.217898740     0.525856970     0.677045960 
H3 H     0.204014750     0.282204170     0.801473360 
H4 H     0.198022250    -0.032790780     0.577152650 
H5 H     0.211852620     0.208732290     0.453588280 
H6 H     0.175007060     0.527660490     0.517969450 
H7 H     0.161165440     0.285822680     0.641471420 
H8 H     0.155809080    -0.030962500     0.419307820 
H9 H     0.169658450     0.210881430     0.295844960 
H10 H     0.132755870     0.529796450     0.360403100 
H11 H     0.118884860     0.287309550     0.483374060 
H12 H     0.113672340    -0.028536330     0.260648590 
H13 H     0.127529260     0.214187550     0.137789860 
H14 H     0.090547480     0.532208230     0.202652160 
H15 H     0.076660370     0.288414960     0.324727110 
H16 H     0.071659360    -0.025733910     0.100952540 
H17 H     0.085489500     0.218660160    -0.020933610 
H18 H     0.048365230     0.534804790     0.044640110 
H19 H     0.034503940     0.288882330     0.165434110 
H20 H     0.029794550    -0.022665230    -0.059854390 
H21 H     0.043530260     0.224392350    -0.180388190 
H22 H     0.006174270     0.537283490    -0.113397560 
H23 H    -0.007585740     0.288051470     0.005620680 
H24 H    -0.011887720    -0.019662540    -0.221551300 
H25 H     0.001630820     0.231488310    -0.340358300 
H26 H    -0.036314140     0.538583430    -0.271245670 
H27 H    -0.049780840     0.282077870    -0.154768080 
H28 H    -0.053678700    -0.019536910    -0.381117370 
H29 H    -0.040579780     0.234968570    -0.500999860 
H30 H    -0.080608200     0.464417630    -0.487581530 
H31 H    -0.122216620     0.492998740    -0.439226450 
H32 H    -0.164606640     0.619563660    -0.425733950 
H33 H    -0.209895740     0.543692680    -0.324928590 
H34 H    -0.182897070    -0.135652370    -0.069745810 
H35 H    -0.137193460    -0.063641110    -0.169505830 

#END
data_-143.443_gel25_15_13940_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 26.3297
_cell_length_b 4.1555
_cell_length_c 42.5919
_cell_angle_alpha 90.0
_cell_angle_beta 108.0551
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.178549980     1.182889000     0.894976850 
C2 C     0.232441120     1.255519810     0.889922340 
C3 C     0.227866880     1.330850500     0.853969190 
C4 C     0.281552070     1.404202540     0.848648530 
C5 C     0.276973900     1.479631970     0.812708980 
C6 C     0.330672890     1.554112750     0.807452340 
C7 C     0.326172630     1.629447870     0.771523630 
C8 C     0.379876780     1.705694880     0.766356120 
C9 C     0.375480790     1.780346840     0.730429230 
C10 C     0.429185200     1.858922860     0.725373960 
C11 C     0.424895800     1.931783940     0.689429790 
C12 C     0.478595650     2.013155410     0.684501710 
C13 C     0.474310420     2.081302320     0.648483120 
C14 C     0.528401440     2.163273240     0.644148420 
C15 C     0.560204590     2.076472680     0.596353420 
C16 C     0.578340080     2.044071840     0.541961790 
C17 C     0.559296320     2.143912090     0.508795690 
C18 C     0.584646690     2.049887140     0.486330590 
C19 C     0.629572200     1.853862460     0.496983530 
C20 C     0.649095110     1.752363070     0.529641750 
C21 C     0.623788530     1.846200050     0.552243800 
N1 N     0.525497520     2.224070480     0.609911620 
N2 N     0.550391730     2.149785340     0.562963170 
N3 N     0.656628890     1.752864140     0.473273360 
O1 O     0.596225420     1.901510590     0.612068490 
O2 O     0.696566770     1.584340730     0.483475980 
O3 O     0.637688310     1.842955020     0.444580940 
H1 H     0.182965120     1.130413050     0.920839330 
H2 H     0.151265020     1.387306020     0.887464280 
H3 H     0.159368150     0.974890070     0.880290950 
H4 H     0.259374370     1.050113750     0.898320710 
H5 H     0.251377870     1.459411310     0.905514740 
H6 H     0.200886320     1.536298660     0.845530850 
H7 H     0.208945220     1.126820270     0.838343090 
H8 H     0.308512580     1.198734760     0.857094610 
H9 H     0.300441320     1.608175680     0.864289220 
H10 H     0.249924400     1.684661270     0.804236250 
H11 H     0.258210520     1.275404940     0.797069240 
H12 H     0.357742080     1.349229440     0.815951690 
H13 H     0.349399340     1.758474350     0.823086550 
H14 H     0.298956510     1.833615630     0.762981440 
H15 H     0.307646770     1.424638340     0.755897680 
H16 H     0.407134870     1.501860170     0.774964240 
H17 H     0.398329880     1.910907140     0.781946360 
H18 H     0.348018430     1.983168740     0.721755500 
H19 H     0.357310120     1.574487860     0.714858690 
H20 H     0.456717700     1.656704190     0.734167820 
H21 H     0.447237340     2.065623780     0.740856170 
H22 H     0.397105480     2.132647800     0.680526970 
H23 H     0.407263660     1.724234660     0.673980830 
H24 H     0.506474930     1.813237260     0.693609960 
H25 H     0.496060710     2.222336410     0.699779650 
H26 H     0.446393140     2.280255980     0.639023060 
H27 H     0.458108600     1.870524910     0.633276510 
H28 H     0.556153600     1.964019790     0.653004660 
H29 H     0.545639000     2.376508570     0.658571640 
H30 H     0.496185840     2.367161980     0.596142080 
H31 H     0.519445190     2.297530110     0.552378840 
H32 H     0.524234270     2.296715320     0.500699150 
H33 H     0.570411350     2.124792380     0.460798910 
H34 H     0.684089980     1.600244940     0.537047610 
H35 H     0.638377530     1.769828860     0.577642840 

#END
data_-143.357_gel25_2_6076_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 25.6885
_cell_length_b 4.1447
_cell_length_c 13.4939
_cell_angle_alpha 73.3103
_cell_angle_beta 125.8999
_cell_angle_gamma 106.0086
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.046054800     0.336152420     0.940999990 
C2 C     0.027547370     0.326906720     0.811375050 
C3 C     0.086405430     0.359827160     0.805039680 
C4 C     0.068421950     0.350505890     0.675785070 
C5 C     0.127261910     0.383280270     0.669469550 
C6 C     0.109183940     0.372629780     0.540251210 
C7 C     0.167966920     0.405535050     0.533752080 
C8 C     0.149766480     0.392824550     0.404623910 
C9 C     0.208487070     0.426507470     0.397855170 
C10 C     0.190136670     0.411091430     0.268858670 
C11 C     0.248811790     0.446733180     0.261770470 
C12 C     0.230295500     0.428089070     0.132939590 
C13 C     0.289034870     0.468730760     0.125656900 
C14 C     0.269407580     0.447964310    -0.003769320 
C15 C     0.328303980     0.727498070    -0.104744510 
C16 C     0.404421020     0.955722820    -0.175874700 
C17 C     0.466718010     0.942885020    -0.144317580 
C18 C     0.489170160     1.141599620    -0.216975490 
C19 C     0.449127550     1.356106200    -0.322518040 
C20 C     0.387387240     1.372857340    -0.355485640 
C21 C     0.364696460     1.173929590    -0.282871170 
N1 N     0.324611610     0.491660800    -0.013614240 
N2 N     0.385624260     0.747057120    -0.097505690 
N3 N     0.472664470     1.567957860    -0.399951280 
O1 O     0.285442900     0.899744550    -0.184473520 
O2 O     0.435327470     1.743331130    -0.495152380 
O3 O     0.528408770     1.557355240    -0.364882330 
H1 H     0.003168110     0.311748200     0.942915450 
H2 H     0.073561530     0.128878290     1.008506320 
H3 H     0.076317140     0.575303670     0.972591650 
H4 H    -0.001166840     0.532078520     0.745163710 
H5 H    -0.004040700     0.088833510     0.780739000 
H6 H     0.115205880     0.154696250     0.871343850 
H7 H     0.118036730     0.598160020     0.835616990 
H8 H     0.039619360     0.555614340     0.609532520 
H9 H     0.036783700     0.112155790     0.645291600 
H10 H     0.156146030     0.178619000     0.735907320 
H11 H     0.158832720     0.621996510     0.699654250 
H12 H     0.080250130     0.577077450     0.473785230 
H13 H     0.077641670     0.133761960     0.510156040 
H14 H     0.197033590     0.201813450     0.600524810 
H15 H     0.199390800     0.645008820     0.563357590 
H16 H     0.120579870     0.596039800     0.337796750 
H17 H     0.118438760     0.152991140     0.375185530 
H18 H     0.237867650     0.224338970     0.465104920 
H19 H     0.239635450     0.667184890     0.426608000 
H20 H     0.160540740     0.612335430     0.201524750 
H21 H     0.159193710     0.169735340     0.240367340 
H22 H     0.278692290     0.246969860     0.329621190 
H23 H     0.279483080     0.689217440     0.289247960 
H24 H     0.200061410     0.626330350     0.065016650 
H25 H     0.199990530     0.184344990     0.105818960 
H26 H     0.319823750     0.272536550     0.193449700 
H27 H     0.318577180     0.714993380     0.149741700 
H28 H     0.239635300     0.646213260    -0.071504830 
H29 H     0.240585180     0.202610160    -0.030686980 
H30 H     0.361028140     0.353886330     0.050775280 
H31 H     0.417873620     0.592413130    -0.027557070 
H32 H     0.497624600     0.774937690    -0.061847910 
H33 H     0.536906570     1.134178460    -0.193729220 
H34 H     0.357607900     1.542325510    -0.438108050 
H35 H     0.316986910     1.183678980    -0.307048720 

#END
data_-142.804_gel25_14_7340_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 24.6745
_cell_length_b 4.173
_cell_length_c 25.9696
_cell_angle_alpha 90.0
_cell_angle_beta 55.9988
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.045572430     0.503746280     0.279522520 
C2 C     0.027019190     0.596316010     0.344471920 
C3 C     0.086334750     0.638385030     0.348249580 
C4 C     0.068315000     0.731347400     0.413017300 
C5 C     0.127614470     0.773523420     0.416784480 
C6 C     0.109519800     0.867659950     0.481530000 
C7 C     0.168759420     0.909788310     0.485389250 
C8 C     0.150572950     1.005745180     0.550083490 
C9 C     0.209737010     1.047249430     0.554079520 
C10 C     0.191441000     1.145599190     0.618699870 
C11 C     0.250527950     1.185371110     0.622860670 
C12 C     0.232114530     1.286584380     0.687388670 
C13 C     0.291187420     1.321643110     0.691659630 
C14 C     0.271678880     1.424127980     0.756472010 
C15 C     0.328953170     1.284103430     0.806055350 
C16 C     0.404052710     1.196415200     0.841263750 
C17 C     0.467249780     1.262885260     0.826226080 
C18 C     0.488356050     1.140324490     0.861564940 
C19 C     0.446040680     0.948998540     0.912585080 
C20 C     0.383375240     0.880238120     0.928309960 
C21 C     0.362029060     1.002753360     0.892991880 
N1 N     0.327111470     1.454070850     0.762006660 
N2 N     0.386730180     1.329465820     0.803169140 
N3 N     0.468137600     0.817840970     0.950240170 
O1 O     0.284250550     1.113322170     0.844139540 
O2 O     0.428303690     0.670250570     0.997478350 
O3 O     0.525260610     0.863465560     0.932241520 
H1 H     0.002361390     0.475698760     0.278126040 
H2 H     0.076773580     0.686479310     0.245351550 
H3 H     0.072503770     0.277201570     0.264481250 
H4 H    -0.005377150     0.413185600     0.377976610 
H5 H    -0.001277850     0.819452680     0.359023960 
H6 H     0.118818020     0.821501390     0.314699090 
H7 H     0.114671660     0.415090200     0.333728040 
H8 H     0.035829880     0.548208790     0.446541770 
H9 H     0.039971240     0.954582980     0.427496610 
H10 H     0.160175220     0.956165430     0.383168720 
H11 H     0.155884140     0.550096730     0.402460600 
H12 H     0.076911980     0.685193540     0.515159000 
H13 H     0.081281490     1.091197610     0.495808790 
H14 H     0.201490500     1.091444090     0.451609000 
H15 H     0.196868180     0.685909000     0.471356910 
H16 H     0.117728040     0.824492970     0.583888840 
H17 H     0.122567520     1.229958120     0.564031850 
H18 H     0.242762050     1.227351780     0.520066010 
H19 H     0.237547280     0.822546390     0.540476070 
H20 H     0.158211810     0.966225630     0.652751570 
H21 H     0.163850110     1.371003860     0.632172120 
H22 H     0.284022430     1.363195940     0.588555270 
H23 H     0.277825610     0.959352810     0.609898140 
H24 H     0.198284900     1.109906650     0.721723640 
H25 H     0.205208990     1.513991850     0.700172100 
H26 H     0.325548600     1.497056220     0.657399770 
H27 H     0.317280250     1.093308790     0.680400920 
H28 H     0.238318410     1.247835700     0.790716860 
H29 H     0.246305920     1.654714160     0.769162620 
H30 H     0.365023930     1.592857430     0.731267420 
H31 H     0.420566150     1.476305410     0.769699490 
H32 H     0.499930150     1.412260160     0.786357360 
H33 H     0.536762310     1.189476600     0.850494030 
H34 H     0.351824020     0.730802290     0.968257620 
H35 H     0.313630870     0.951935650     0.904514150 

#END
data_-142.030_gel25_9_6191_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 42.507
_cell_length_b 5.5202
_cell_length_c 9.5514
_cell_angle_alpha 90.0
_cell_angle_beta 98.9218
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.321733140     0.488496950     0.187331860 
C2 C     0.295221750     0.333658440     0.232736840 
C3 C     0.278567200     0.171602400     0.113770340 
C4 C     0.252025560     0.015745210     0.158131100 
C5 C     0.235386060    -0.146323530     0.039215230 
C6 C     0.208930150    -0.302730520     0.083907770 
C7 C     0.192254340    -0.464831600    -0.034899360 
C8 C     0.165933890    -0.622108120     0.010258180 
C9 C     0.149175620    -0.783929400    -0.108496470 
C10 C     0.123033690    -0.942359350    -0.062750380 
C11 C     0.106128220    -1.103241660    -0.181614530 
C12 C     0.080198310    -1.263073060    -0.135192430 
C13 C     0.063024460    -1.421117530    -0.254728770 
C14 C     0.037298700    -1.580012380    -0.205849470 
C15 C    -0.005494720    -1.639350780    -0.407272180 
C16 C    -0.044347290    -1.769799210    -0.618967620 
C17 C    -0.051196490    -1.956668040    -0.719258570 
C18 C    -0.076710140    -1.938869860    -0.827662720 
C19 C    -0.095690400    -1.732400340    -0.836499810 
C20 C    -0.089367700    -1.545527390    -0.738544760 
C21 C    -0.063807850    -1.562733800    -0.629672480 
N1 N     0.020208570    -1.729586100    -0.318620000 
N2 N    -0.018174710    -1.802386980    -0.513162270 
N3 N    -0.122775610    -1.712171550    -0.951339410 
O1 O    -0.016263370    -1.437802910    -0.393683840 
O2 O    -0.139054030    -1.528220990    -0.956477050 
O3 O    -0.127562190    -1.880672180    -1.035669340 
H1 H     0.333235090     0.602062470     0.274229470 
H2 H     0.340118810     0.374909800     0.152231510 
H3 H     0.312386500     0.607998500     0.099217600 
H4 H     0.277517300     0.451447110     0.270365160 
H5 H     0.305064180     0.220295590     0.323277530 
H6 H     0.296272150     0.053731640     0.075962220 
H7 H     0.268689780     0.284918320     0.023119320 
H8 H     0.234334470     0.133688310     0.195942720 
H9 H     0.261925510    -0.097430120     0.248792500 
H10 H     0.253084210    -0.263919030     0.001182010 
H11 H     0.225412380    -0.033189280    -0.051335470 
H12 H     0.191245640    -0.185174770     0.122064210 
H13 H     0.218924970    -0.415909750     0.174413750 
H14 H     0.209951670    -0.581814920    -0.073416890 
H15 H     0.182144250    -0.351666700    -0.125210070 
H16 H     0.148272420    -0.505193040     0.049071320 
H17 H     0.176076590    -0.735534880     0.100409710 
H18 H     0.166850270    -0.900057150    -0.147833690 
H19 H     0.138874880    -0.670485360    -0.198347360 
H20 H     0.105427330    -0.826343100    -0.022881550 
H21 H     0.133377390    -1.056452940     0.026756360 
H22 H     0.123731340    -1.218301490    -0.222239820 
H23 H     0.095557280    -0.989183540    -0.270650650 
H24 H     0.062723360    -1.148095580    -0.093697910 
H25 H     0.090821540    -1.378494300    -0.046757740 
H26 H     0.080253740    -1.536575320    -0.297534110 
H27 H     0.051744390    -1.306525760    -0.341758190 
H28 H     0.019760550    -1.466101330    -0.165275040 
H29 H     0.047690490    -1.700572810    -0.120161600 
H30 H     0.028447300    -1.897149490    -0.333157080 
H31 H    -0.007358460    -1.964707210    -0.514596420 
H32 H    -0.036269480    -2.117016900    -0.711584380 
H33 H    -0.082212320    -2.081021400    -0.905352460 
H34 H    -0.104617100    -1.387825470    -0.748656480 
H35 H    -0.058566940    -1.419676640    -0.552849460 

#END
data_-141.817_gel25_2_6301_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.2497
_cell_length_b 14.7233
_cell_length_c 17.8998
_cell_angle_alpha 94.1969
_cell_angle_beta 85.6721
_cell_angle_gamma 94.931
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.193715700     0.037304020     0.089219360 
C2 C     0.278402020     0.140391980     0.098883970 
C3 C     0.202453420     0.180443590     0.178909570 
C4 C     0.286591070     0.283523900     0.189204140 
C5 C     0.210778270     0.323551520     0.269211750 
C6 C     0.296160430     0.426582720     0.279477620 
C7 C     0.220365530     0.466733520     0.359444480 
C8 C     0.307640240     0.569673130     0.369689820 
C9 C     0.231333140     0.610000170     0.449577280 
C10 C     0.321078080     0.712814420     0.459807150 
C11 C     0.243217670     0.753336450     0.539553030 
C12 C     0.335894920     0.856001520     0.549780170 
C13 C     0.253626110     0.896583980     0.629248330 
C14 C     0.349407090     0.999166380     0.638280030 
C15 C     0.081645560     1.111457440     0.723171630 
C16 C    -0.163037580     1.210369490     0.828162260 
C17 C    -0.217382170     1.220102080     0.906752450 
C18 C    -0.392214230     1.288656680     0.940614460 
C19 C    -0.514746280     1.348400410     0.895722290 
C20 C    -0.463954060     1.340067930     0.817951440 
C21 C    -0.288704040     1.271419470     0.783789440 
N1 N     0.268607490     1.039780110     0.713301640 
N2 N     0.015610030     1.139392100     0.798645770 
N3 N    -0.700785560     1.421224940     0.931264760 
O1 O    -0.014118160     1.147431340     0.671067540 
O2 O    -0.795768740     1.474861540     0.890527640 
O3 O    -0.750613510     1.424207490     0.999760640 
H1 H     0.250693880     0.010507480     0.031660430 
H2 H     0.323109520     0.000715800     0.126529810 
H3 H    -0.059276540     0.020624110     0.102547870 
H4 H     0.151288100     0.175176870     0.059741920 
H5 H     0.531105530     0.155400740     0.083385210 
H6 H     0.329414630     0.145627810     0.218142390 
H7 H    -0.050489860     0.165504750     0.194461780 
H8 H     0.159627370     0.318293680     0.149956570 
H9 H     0.539516150     0.298385360     0.173621570 
H10 H     0.337188630     0.288654690     0.308485160 
H11 H    -0.042270530     0.308909980     0.284752760 
H12 H     0.169995140     0.461480790     0.240161090 
H13 H     0.549277890     0.441167280     0.263964850 
H14 H     0.345629170     0.431624140     0.398802010 
H15 H    -0.032960940     0.452490040     0.374873400 
H16 H     0.182953550     0.604773200     0.330223780 
H17 H     0.561126900     0.583838350     0.354379110 
H18 H     0.354727150     0.574614170     0.489110960 
H19 H    -0.022430810     0.596304400     0.464752230 
H20 H     0.198727220     0.748172260     0.420076350 
H21 H     0.575149370     0.726424330     0.444902560 
H22 H     0.363769340     0.717651510     0.579415080 
H23 H    -0.011151570     0.740420520     0.554258020 
H24 H     0.217028700     0.891582340     0.509577320 
H25 H     0.590907700     0.868862010     0.535590500 
H26 H     0.370265340     0.861390740     0.670079050 
H27 H    -0.001557370     0.885857770     0.642982180 
H28 H     0.230056480     1.034860440     0.598663080 
H29 H     0.604505440     1.012789830     0.626213770 
H30 H     0.343295940     1.011772520     0.757755430 
H31 H     0.107114850     1.104704580     0.837269230 
H32 H    -0.120995210     1.173206980     0.941331170 
H33 H    -0.435721070     1.296831380     1.000884930 
H34 H    -0.562663090     1.387699310     0.784842360 
H35 H    -0.247008400     1.263978240     0.723611230 

#END
data_-141.352_gel25_2_1264_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.3863
_cell_length_b 24.6691
_cell_length_c 18.8249
_cell_angle_alpha 134.6479
_cell_angle_beta 122.2806
_cell_angle_gamma 50.735
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.120436230     0.815075650     0.969051260 
C2 C     0.049147730     0.817556470     0.882284090 
C3 C     0.206225910     0.729795020     0.787418800 
C4 C     0.136025760     0.731565280     0.700118740 
C5 C     0.292916980     0.643830200     0.605273740 
C6 C     0.221137430     0.645708660     0.517916790 
C7 C     0.378013150     0.558027110     0.423024890 
C8 C     0.303842220     0.560044140     0.335571180 
C9 C     0.461350890     0.472426800     0.240682500 
C10 C     0.384064390     0.474612180     0.153095820 
C11 C     0.543465390     0.387059190     0.058353780 
C12 C     0.462490570     0.389427660    -0.029405090 
C13 C     0.627209830     0.301889460    -0.123513600 
C14 C     0.541578670     0.305733630    -0.210389420 
C15 C     0.776638790     0.215112200    -0.369902140 
C16 C     1.054262050     0.101294130    -0.532332890 
C17 C     1.230976950     0.013281160    -0.600825430 
C18 C     1.347411050    -0.021811080    -0.685248210 
C19 C     1.287291960     0.031335320    -0.701839610 
C20 C     1.113161650     0.118488570    -0.635169530 
C21 C     0.995938910     0.153915110    -0.550437380 
N1 N     0.701598400     0.223053060    -0.300495270 
N2 N     0.945893600     0.131388120    -0.449170180 
N3 N     1.410546020    -0.005465470    -0.791189420 
O1 O     0.699318770     0.275350190    -0.363170900 
O2 O     1.282516870     0.041177710    -0.815646020 
O3 O     1.634892640    -0.080855840    -0.836276620 
H1 H     0.005073870     0.878494340     1.035701910 
H2 H    -0.026146220     0.780956560     0.946721540 
H3 H     0.439181900     0.783166640     0.991650250 
H4 H     0.191222760     0.853656510     0.907334120 
H5 H    -0.271095040     0.851651220     0.862874450 
H6 H     0.064391230     0.693585680     0.762319060 
H7 H     0.526820290     0.695632410     0.806753620 
H8 H     0.277841570     0.767786970     0.725263650 
H9 H    -0.184586500     0.765753700     0.680866400 
H10 H     0.151771790     0.607535830     0.580242660 
H11 H     0.613715360     0.609693830     0.624427810 
H12 H     0.361950270     0.682065210     0.542964350 
H13 H    -0.099743380     0.679815220     0.498768390 
H14 H     0.238291190     0.521553010     0.398166720 
H15 H     0.699191390     0.524020910     0.442040610 
H16 H     0.442773920     0.596671270     0.360482940 
H17 H    -0.017479710     0.593928680     0.316482710 
H18 H     0.323993490     0.435622880     0.216022430 
H19 H     0.783056070     0.438702880     0.259606440 
H20 H     0.519989290     0.511692960     0.177861380 
H21 H     0.062129060     0.508060580     0.133948040 
H22 H     0.409774770     0.349697650     0.033855900 
H23 H     0.865828770     0.353854320     0.077246800 
H24 H     0.593836450     0.427256250    -0.004676230 
H25 H     0.139645870     0.422118820    -0.048803440 
H26 H     0.499144450     0.263271410    -0.148883020 
H27 H     0.950546190     0.269826630    -0.105116780 
H28 H     0.673937010     0.342911570    -0.186240060 
H29 H     0.220208820     0.336211490    -0.232299620 
H30 H     0.769631360     0.171778310    -0.308568230 
H31 H     0.997471700     0.086381250    -0.447193700 
H32 H     1.276794130    -0.027694650    -0.587297300 
H33 H     1.483538870    -0.089278280    -0.738380340 
H34 H     1.070997910     0.157842880    -0.650451360 
H35 H     0.860520250     0.221310190    -0.498001420 

#END
data_-141.341_gel25_15_15453_final 
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 47.8402
_cell_length_b 4.186
_cell_length_c 32.1065
_cell_angle_alpha 90.0
_cell_angle_beta 43.4244
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.224034530     1.022933430     0.573081090 
C2 C     0.180444160     1.142701200     0.614513190 
C3 C     0.157731810     1.186507290     0.680313950 
C4 C     0.114105860     1.306590520     0.722133720 
C5 C     0.091408160     1.350498320     0.787907040 
C6 C     0.047836110     1.471738030     0.829620470 
C7 C     0.025086340     1.515637660     0.895418180 
C8 C    -0.018397260     1.638663250     0.936976470 
C9 C    -0.041234160     1.682001130     1.002827490 
C10 C    -0.084600190     1.807371560     1.044187440 
C11 C    -0.107556030     1.849058700     1.110122670 
C12 C    -0.150782970     1.977233580     1.151255960 
C13 C    -0.173864600     2.014285450     1.217306400 
C14 C    -0.216929690     2.143838750     1.257548790 
C15 C    -0.276732220     2.030011970     1.365618020 
C16 C    -0.330800100     1.960821250     1.478554530 
C17 C    -0.341568120     2.044848680     1.531184200 
C18 C    -0.377847950     1.942996270     1.587629900 
C19 C    -0.403799010     1.754975680     1.591826530 
C20 C    -0.393780030     1.669104480     1.540422350 
C21 C    -0.357429400     1.770830950     1.483740920 
N1 N    -0.239810340     2.176327540     1.320990260 
N2 N    -0.293663480     2.073533070     1.423474920 
N3 N    -0.442317410     1.645742870     1.651560980 
O1 O    -0.293142590     1.879885000     1.355580360 
O2 O    -0.464621940     1.481488290     1.653873400 
O3 O    -0.449973290     1.725142730     1.695774940 
H1 H     0.239545320     0.994186280     0.526414390 
H2 H     0.241866160     1.189991680     0.572593580 
H3 H     0.224502490     0.791571600     0.588439130 
H4 H     0.163535740     0.974953950     0.613113800 
H5 H     0.180790560     1.370457940     0.597272740 
H6 H     0.174646350     1.354221480     0.681761620 
H7 H     0.157346530     0.958606810     0.697626140 
H8 H     0.097212060     1.138843050     0.720659610 
H9 H     0.114525910     1.534413970     0.704774680 
H10 H     0.108342940     1.517713670     0.789377070 
H11 H     0.090889990     1.122551350     0.805336210 
H12 H     0.030908660     1.304702520     0.828112430 
H13 H     0.048379930     1.699776070     0.812181010 
H14 H     0.042082500     1.681803610     0.896917260 
H15 H     0.024390690     1.287365310     0.912956340 
H16 H    -0.035370540     1.472908310     0.935379080 
H17 H    -0.017667910     1.867231640     0.919465790 
H18 H    -0.024170220     1.846525390     1.004423820 
H19 H    -0.042171400     1.453092840     1.020461790 
H20 H    -0.101617740     1.643586450     1.042408340 
H21 H    -0.083628320     2.036921960     1.026656120 
H22 H    -0.090444950     2.011197850     1.111949470 
H23 H    -0.108832470     1.619115900     1.127831040 
H24 H    -0.167792460     1.816244620     1.149098010 
H25 H    -0.149486670     2.208482090     1.133783370 
H26 H    -0.157106390     2.174053780     1.220102030 
H27 H    -0.176085290     1.782766280     1.235371430 
H28 H    -0.234024520     1.983197040     1.255797440 
H29 H    -0.216051650     2.378215390     1.241584720 
H30 H    -0.227178470     2.298435140     1.331015340 
H31 H    -0.277420240     2.202248640     1.426574900 
H32 H    -0.321149340     2.191499910     1.527495450 
H33 H    -0.386459070     2.005761940     1.628374730 
H34 H    -0.414672710     1.522833890     1.545386230 
H35 H    -0.349187040     1.706568890     1.443439940 

#END
data_-140.374_gel25_9_8206_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 51.8285
_cell_length_b 7.3779
_cell_length_c 5.724
_cell_angle_alpha 90.0
_cell_angle_beta 88.6355
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.201480260     0.204421580     0.827689830 
C2 C     0.184887410     0.287358950     1.024755310 
C3 C     0.157724500     0.206290150     1.042383260 
C4 C     0.140973820     0.288192160     1.239154090 
C5 C     0.113823590     0.207093050     1.256825430 
C6 C     0.097130130     0.288668240     1.454245620 
C7 C     0.069968860     0.207786720     1.472101340 
C8 C     0.053360110     0.288801900     1.670486160 
C9 C     0.026169400     0.208409790     1.688292820 
C10 C     0.009669650     0.288666160     1.887929010 
C11 C    -0.017575440     0.209170070     1.905106740 
C12 C    -0.033949190     0.288496210     2.106228670 
C13 C    -0.061293340     0.210726060     2.120923090 
C14 C    -0.077280700     0.291368340     2.323660440 
C15 C    -0.121818960     0.279775630     2.187188100 
C16 C    -0.168248440     0.221681670     2.097202600 
C17 C    -0.191442940     0.160255690     2.202602250 
C18 C    -0.214721530     0.182900590     2.093479240 
C19 C    -0.214950250     0.267836280     1.876508820 
C20 C    -0.192263930     0.329634110     1.769130410 
C21 C    -0.168883250     0.307204050     1.878032310 
N1 N    -0.103589160     0.221500320     2.339009390 
N2 N    -0.145644680     0.193336390     2.219177900 
N3 N    -0.239574980     0.292117250     1.759600710 
O1 O    -0.117605090     0.396523580     2.040841310 
O2 O    -0.239391030     0.376724130     1.575331070 
O3 O    -0.258940470     0.226235820     1.853106890 
H1 H     0.220759640     0.264517360     0.819250070 
H2 H     0.203745960     0.058246800     0.852363180 
H3 H     0.192662650     0.225218240     0.657943400 
H4 H     0.183411030     0.434193610     0.998724060 
H5 H     0.194459720     0.268671150     1.191826010 
H6 H     0.159180620     0.059289870     1.068286790 
H7 H     0.148120320     0.225024060     0.875276570 
H8 H     0.139528620     0.435165660     1.213182510 
H9 H     0.150597140     0.269427120     1.406137900 
H10 H     0.115265460     0.060063330     1.282295990 
H11 H     0.104168300     0.226228960     1.090082240 
H12 H     0.095706020     0.435716050     1.428916520 
H13 H     0.106791050     0.269394380     1.620948620 
H14 H     0.071388520     0.060644260     1.496607880 
H15 H     0.060262120     0.227676130     1.305760560 
H16 H     0.051985930     0.435985400     1.646294740 
H17 H     0.063059170     0.268558770     1.836814230 
H18 H     0.027532370     0.061094480     1.711329800 
H19 H     0.016412150     0.229535260     1.522468220 
H20 H     0.008391000     0.436043910     1.865445550 
H21 H     0.019391600     0.266857750     2.053823580 
H22 H    -0.016332560     0.061624410     1.926086800 
H23 H    -0.027379820     0.232251800     1.740021380 
H24 H    -0.035040980     0.436114320     2.086057910 
H25 H    -0.024228300     0.264226730     2.271635690 
H26 H    -0.060482800     0.062980680     2.140391840 
H27 H    -0.071277440     0.238425930     1.958445410 
H28 H    -0.078538640     0.438160080     2.303402780 
H29 H    -0.068158280     0.264048010     2.490323780 
H30 H    -0.107780460     0.124643410     2.457728090 
H31 H    -0.146992460     0.098509590     2.345698130 
H32 H    -0.191087170     0.094146280     2.371797890 
H33 H    -0.232659830     0.136287280     2.172510720 
H34 H    -0.193167900     0.395017230     1.600573810 
H35 H    -0.151122400     0.354281270     1.797362410 

#END
data_-137.613_gel25_33_968_final 
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 10.6026
_cell_length_b 4.5264
_cell_length_c 45.9966
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.564625470     0.962548800     0.254214300 
C2 C     0.648904660     0.785998150     0.233554050 
C3 C     0.726423120     0.981802980     0.213135620 
C4 C     0.811168390     0.807359230     0.192395770 
C5 C     0.888695970     1.003116210     0.171992640 
C6 C     0.973743810     0.828349860     0.151341190 
C7 C     1.051296330     1.023755420     0.130912430 
C8 C     1.136819050     0.848600400     0.110397680 
C9 C     1.214232740     1.043576750     0.089901820 
C10 C     1.300383700     0.867959830     0.069566030 
C11 C     1.377308800     1.062549880     0.048941210 
C12 C     1.464220860     0.886433830     0.028816750 
C13 C     1.539641230     1.081194690     0.007935680 
C14 C     1.626209910     0.900721360    -0.011891140 
C15 C     1.653487980     1.129709870    -0.059888090 
C16 C     1.713950180     1.409910480    -0.104860910 
C17 C     1.799130610     1.621554300    -0.115656170 
C18 C     1.789451740     1.724691830    -0.143844690 
C19 C     1.693752190     1.615883920    -0.161558180 
C20 C     1.608543450     1.406646040    -0.151348330 
C21 C     1.617959690     1.302643880    -0.123095600 
N1 N     1.697643420     1.081272350    -0.032348380 
N2 N     1.730431840     1.318012960    -0.076190760 
N3 N     1.682830230     1.724593990    -0.191477390 
O1 O     1.557309840     1.016949730    -0.069169650 
O2 O     1.606400260     1.603153580    -0.207497010 
O3 O     1.750869660     1.930981550    -0.198733300 
H1 H     0.510526040     0.817506280     0.268553730 
H2 H     0.620732310     1.110204460     0.267912960 
H3 H     0.497502500     1.099091040     0.242126400 
H4 H     0.590743860     0.635308730     0.220569780 
H5 H     0.712968580     0.645800240     0.246197220 
H6 H     0.784615480     1.132868340     0.226111240 
H7 H     0.662378180     1.122103200     0.200457070 
H8 H     0.752938110     0.656331180     0.179432280 
H9 H     0.875140040     0.667108240     0.205094320 
H10 H     0.946731770     1.154594850     0.184951890 
H11 H     0.824755400     1.142876630     0.159236660 
H12 H     0.915735690     0.676672120     0.138399590 
H13 H     1.037704140     0.688761250     0.164112870 
H14 H     1.108984370     1.176171610     0.143848230 
H15 H     0.987360060     1.162527570     0.118052140 
H16 H     1.079183220     0.695715630     0.097506960 
H17 H     1.200880240     0.710293150     0.123277340 
H18 H     1.271426840     1.197517130     0.102779420 
H19 H     1.150187380     1.180694430     0.076902420 
H20 H     1.243277530     0.713189660     0.056772750 
H21 H     1.364743560     0.731754000     0.082583690 
H22 H     1.433871750     1.218777360     0.061696210 
H23 H     1.313005380     1.196971700     0.035753130 
H24 H     1.407749050     0.728901470     0.016213890 
H25 H     1.529193210     0.753541250     0.042016810 
H26 H     1.596291630     1.240553510     0.020263230 
H27 H     1.475212410     1.208897430    -0.005756240 
H28 H     1.570237950     0.744926400    -0.024595620 
H29 H     1.693691870     0.773018220     0.000965110 
H30 H     1.777566780     1.178402380    -0.025431570 
H31 H     1.807976480     1.399097370    -0.066329690 
H32 H     1.873460010     1.705236610    -0.101693200 
H33 H     1.854219670     1.887227120    -0.152388150 
H34 H     1.535407000     1.327025440    -0.165715930 
H35 H     1.552757760     1.140520300    -0.114830310 

#END
data_-135.801_gel25_4_6970_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 4.2849
_cell_length_b 5.5068
_cell_length_c 49.7614
_cell_angle_alpha 90.0
_cell_angle_beta 109.076
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.419175180     1.656564230     0.529144700 
C2 C     0.335792990     1.412834400     0.539895450 
C3 C     0.388504670     1.412451230     0.571839510 
C4 C     0.305457800     1.169534110     0.582807470 
C5 C     0.358032000     1.169193770     0.614738980 
C6 C     0.273688380     0.926414760     0.625652510 
C7 C     0.326269980     0.925711980     0.657582940 
C8 C     0.239944130     0.683215580     0.668419350 
C9 C     0.293107570     0.681944580     0.700358970 
C10 C     0.204189650     0.439846300     0.711097710 
C11 C     0.259050430     0.437836190     0.743062410 
C12 C     0.167049610     0.196231830     0.753690140 
C13 C     0.226637670     0.193527010     0.785715580 
C14 C     0.131832010    -0.049289410     0.795854450 
C15 C     0.397462720    -0.229004800     0.842992620 
C16 C     0.627393610    -0.349100070     0.894373620 
C17 C     0.621838570    -0.290591490     0.921739590 
C18 C     0.801686160    -0.424427200     0.945174970 
C19 C     0.989707090    -0.619223560     0.941355490 
C20 C     0.998809050    -0.680333900     0.914507110 
C21 C     0.818741710    -0.546584300     0.890954050 
N1 N     0.191568390    -0.057773270     0.826422320 
N2 N     0.439006510    -0.204706950     0.871921270 
N3 N     1.181447170    -0.761827320     0.966129630 
O1 O     0.527945510    -0.387401170     0.833294940 
O2 O     1.339919890    -0.934998540     0.962049780 
O3 O     1.172110290    -0.699394620     0.989516200 
H1 H     0.378974050     1.651870320     0.506295850 
H2 H     0.266347750     1.802459460     0.533107970 
H3 H     0.677629140     1.705383350     0.539894340 
H4 H     0.486769600     1.269204510     0.535093850 
H5 H     0.078318060     1.365402350     0.528296480 
H6 H     0.237650900     1.556270240     0.576671790 
H7 H     0.646216540     1.459766370     0.583470310 
H8 H     0.456315760     1.025811830     0.577965930 
H9 H     0.047769760     1.122373870     0.571159780 
H10 H     0.207732700     1.313246750     0.619593820 
H11 H     0.615884490     1.215740880     0.626399700 
H12 H     0.423747450     0.782312930     0.620776150 
H13 H     0.015748340     0.880050680     0.613992770 
H14 H     0.177121260     1.070362040     0.662480190 
H15 H     0.584490350     0.971099320     0.669257310 
H16 H     0.388528920     0.538472260     0.663467970 
H17 H    -0.018495580     0.638185190     0.656769450 
H18 H     0.145826090     0.827442410     0.705344830 
H19 H     0.551929950     0.725604680     0.712022180 
H20 H     0.350450870     0.294207240     0.706012550 
H21 H    -0.055064490     0.396765650     0.699501770 
H22 H     0.114595290     0.584395050     0.748214520 
H23 H     0.518752580     0.478897290     0.754674740 
H24 H     0.309859650     0.049563590     0.748364560 
H25 H    -0.093526530     0.156004750     0.742215110 
H26 H     0.085955810     0.339939850     0.791352080 
H27 H     0.487750940     0.227778470     0.797267110 
H28 H     0.274937260    -0.195503890     0.790742210 
H29 H    -0.129571680    -0.088684200     0.785128610 
H30 H     0.088130970     0.070484100     0.835199980 
H31 H     0.319179980    -0.066734780     0.877618700 
H32 H     0.474590540    -0.138378480     0.924525170 
H33 H     0.799603350    -0.381307870     0.966296470 
H34 H     1.147524550    -0.832822440     0.912333620 
H35 H     0.822913270    -0.591417370     0.869997180 

#END
data_-133.701_gel25_2_4356_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.2538
_cell_length_b 20.0685
_cell_length_c 4.2162
_cell_angle_alpha 73.5726
_cell_angle_beta 83.1923
_cell_angle_gamma 46.4656
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.297696660     0.015856880     0.134219400 
C2 C     0.397450240    -0.082488120     0.282651840 
C3 C     0.474712000    -0.079477940     0.284301370 
C4 C     0.574760710    -0.177486060     0.432625530 
C5 C     0.651985420    -0.174465680     0.434388160 
C6 C     0.751918990    -0.272479280     0.583938520 
C7 C     0.829243500    -0.269599710     0.585755380 
C8 C     0.928995950    -0.367593730     0.737178260 
C9 C     1.006477750    -0.364909170     0.738507170 
C10 C     1.105993190    -0.462866370     0.892379270 
C11 C     1.183669030    -0.460393160     0.892120060 
C12 C     1.282909670    -0.558298520     1.048910660 
C13 C     1.360716480    -0.555883220     1.043972260 
C14 C     1.459212060    -0.654398010     1.203026740 
C15 C     1.618873490    -0.716923510     1.066331870 
C16 C     1.772953480    -0.756229090     0.955141660 
C17 C     1.822186480    -0.728860110     0.978516600 
C18 C     1.912840390    -0.776513380     0.874528120 
C19 C     1.955171650    -0.852464440     0.745505380 
C20 C     1.907849150    -0.880749510     0.720142890 
C21 C     1.816941780    -0.833150510     0.824220600 
N1 N     1.535020280    -0.654262870     1.196381940 
N2 N     1.681835390    -0.704323610     1.065522830 
N3 N     2.051288280    -0.903270390     0.634323590 
O1 O     1.636635640    -0.777908460     0.964875770 
O2 O     2.087977430    -0.971690700     0.531247660 
O3 O     2.089396370    -0.874289540     0.650905630 
H1 H     0.243957180     0.011658030     0.136507380 
H2 H     0.273214070     0.065936880     0.274214460 
H3 H     0.298740210     0.046673830    -0.123787410 
H4 H     0.419286930    -0.131789910     0.142701900 
H5 H     0.393852370    -0.112742740     0.537900610 
H6 H     0.452892420    -0.030096260     0.424144550 
H7 H     0.478411410    -0.049257450     0.028883270 
H8 H     0.596529600    -0.226830130     0.292744640 
H9 H     0.570974200    -0.207645610     0.687961850 
H10 H     0.630130150    -0.124967570     0.573654190 
H11 H     0.655970750    -0.144537170     0.179011980 
H12 H     0.773745560    -0.322007680     0.444892570 
H13 H     0.747888220    -0.302340420     0.839375140 
H14 H     0.807271590    -0.219816700     0.723796370 
H15 H     0.833574860    -0.240105960     0.330225380 
H16 H     0.950885410    -0.417439590     0.599643810 
H17 H     0.924634350    -0.396957670     0.992916300 
H18 H     0.984400220    -0.314710490     0.874616330 
H19 H     1.011243620    -0.336061340     0.482636450 
H20 H     1.127910320    -0.513168090     0.757179300 
H21 H     1.101250430    -0.491506200     1.148714940 
H22 H     1.161574730    -0.409651030     1.025400850 
H23 H     1.189004940    -0.432519230     0.635703610 
H24 H     1.304678540    -0.609161070     0.917051510 
H25 H     1.277719440    -0.585883300     1.306329890 
H26 H     1.339696720    -0.505017240     1.174214710 
H27 H     1.367767610    -0.530599070     0.787181970 
H28 H     1.481370140    -0.705065350     1.071157320 
H29 H     1.455690170    -0.681676790     1.462479530 
H30 H     1.522848890    -0.604770190     1.277836430 
H31 H     1.659781290    -0.651527450     1.155537390 
H32 H     1.788637580    -0.669546450     1.079393540 
H33 H     1.951372800    -0.756176330     0.891034840 
H34 H     1.942916840    -0.940063260     0.618718930 
H35 H     1.779248970    -0.854120960     0.806412470 

#END
data_-133.159_gel25_14_3485_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 28.3429
_cell_length_b 18.8182
_cell_length_c 4.2635
_cell_angle_alpha 90.0
_cell_angle_beta 88.1776
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.232775290     0.913396310     0.157096020 
C2 C     0.191092930     0.866664970     0.068476400 
C3 C     0.145625980     0.908863830     0.023829380 
C4 C     0.103718810     0.862620290    -0.065208860 
C5 C     0.058272860     0.904812080    -0.109959840 
C6 C     0.016444270     0.858520230    -0.200143700 
C7 C    -0.029037660     0.900621310    -0.244843160 
C8 C    -0.070747470     0.854281200    -0.336804770 
C9 C    -0.116295250     0.896259170    -0.380886700 
C10 C    -0.157851380     0.849867180    -0.475185980 
C11 C    -0.203493430     0.891710220    -0.517564710 
C12 C    -0.244872080     0.845268290    -0.614662300 
C13 C    -0.290622170     0.887059940    -0.652423520 
C14 C    -0.331453140     0.839654820    -0.750697420 
C15 C    -0.416183570     0.855185020    -0.631872400 
C16 C    -0.500987460     0.891773450    -0.559843970 
C17 C    -0.534480690     0.941664200    -0.657200510 
C18 C    -0.581037880     0.937552260    -0.552342060 
C19 C    -0.594499300     0.883067410    -0.347828710 
C20 C    -0.562000050     0.833176200    -0.248588760 
C21 C    -0.515282890     0.837115980    -0.353275800 
N1 N    -0.375702260     0.878113410    -0.783215970 
N2 N    -0.454811430     0.899830210    -0.676705670 
N3 N    -0.643824270     0.878433320    -0.235337280 
O1 O    -0.418138740     0.800903360    -0.476560270 
O2 O    -0.654810800     0.829200980    -0.059609180 
O3 O    -0.671238690     0.924154160    -0.323696690 
H1 H     0.264754010     0.881966050     0.187095040 
H2 H     0.240540650     0.953259610    -0.024166700 
H3 H     0.225178960     0.941722110     0.377119180 
H4 H     0.184749740     0.826246360     0.250189380 
H5 H     0.200066970     0.837577040    -0.148135880 
H6 H     0.151945960     0.949370300    -0.157875650 
H7 H     0.136596550     0.937966650     0.240594600 
H8 H     0.097422240     0.822125560     0.116517690 
H9 H     0.112788880     0.833533740    -0.281916260 
H10 H     0.064590680     0.945410550    -0.291205910 
H11 H     0.049122180     0.933765920     0.106941280 
H12 H     0.010149750     0.817879480    -0.019066610 
H13 H     0.025611570     0.829612080    -0.417155990 
H14 H    -0.022706400     0.941432380    -0.425135940 
H15 H    -0.038324300     0.929310160    -0.027485160 
H16 H    -0.077016620     0.813371420    -0.156900080 
H17 H    -0.061461400     0.825710550    -0.554496780 
H18 H    -0.109983270     0.937411310    -0.559679080 
H19 H    -0.125738510     0.924512620    -0.162698340 
H20 H    -0.164046130     0.808541420    -0.297094600 
H21 H    -0.148449580     0.821841030    -0.694076220 
H22 H    -0.197279970     0.933365890    -0.694158890 
H23 H    -0.213123540     0.919263650    -0.298049010 
H24 H    -0.250865040     0.803344360    -0.439171100 
H25 H    -0.235362700     0.818092900    -0.835563990 
H26 H    -0.285080250     0.929346330    -0.826706770 
H27 H    -0.300855920     0.912866570    -0.430544440 
H28 H    -0.337703040     0.798124770    -0.575612690 
H29 H    -0.322945330     0.813658980    -0.974803620 
H30 H    -0.375431270     0.923289270    -0.909541850 
H31 H    -0.449207530     0.943473220    -0.809886020 
H32 H    -0.523677070     0.983983870    -0.816676380 
H33 H    -0.607086300     0.975539230    -0.625237850 
H34 H    -0.573706760     0.791569050    -0.089667480 
H35 H    -0.489636620     0.798903000    -0.278802570 

#END
data_-130.427_gel25_2_8009_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.6729
_cell_length_b 59.3593
_cell_length_c 7.1191
_cell_angle_alpha 133.2623
_cell_angle_beta 157.7248
_cell_angle_gamma 58.9231
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.275246640     0.528965110     0.299254750 
C2 C     0.155936580     0.557751760     0.268356080 
C3 C     0.242707640     0.573321820     0.280608560 
C4 C     0.124097380     0.602121210     0.249203380 
C5 C     0.210716320     0.617675710     0.261194220 
C6 C     0.090688170     0.646385190     0.227316230 
C7 C     0.177254200     0.661980530     0.239566680 
C8 C     0.055076190     0.690547060     0.201843660 
C9 C     0.142180400     0.706233590     0.215585220 
C10 C     0.017198850     0.734611290     0.172805990 
C11 C     0.106022940     0.750459220     0.190288870 
C12 C    -0.022284730     0.778612210     0.141467740 
C13 C     0.071545840     0.794751580     0.168485500 
C14 C    -0.060430970     0.822724870     0.116383080 
C15 C     0.377520190     0.862994910     0.731999310 
C16 C     0.736660250     0.899313700     1.168564840 
C17 C     0.721404660     0.904725630     0.984243710 
C18 C     1.020453210     0.928594670     1.441432530 
C19 C     1.339206870     0.947356480     2.091116490 
C20 C     1.360403870     0.942436450     2.284266330 
C21 C     1.061070710     0.918528790     1.827222670 
N1 N     0.031218800     0.838910610     0.151707000 
N2 N     0.422846840     0.874751170     0.676659270 
N3 N     1.657683840     0.972694010     2.578772820 
O1 O     0.619375740     0.873240480     1.243567960 
O2 O     1.938385610     0.988018040     3.146420800 
O3 O     1.624587190     0.977074030     2.389966220 
H1 H     0.209686200     0.518291150     0.288925220 
H2 H     0.139398890     0.508074690    -0.108348820 
H3 H     0.570354250     0.538206300     0.741393760 
H4 H     0.289378620     0.577959940     0.673217530 
H5 H    -0.138701100     0.548035170    -0.170373370 
H6 H     0.109457540     0.553110020    -0.124226460 
H7 H     0.537610070     0.583074410     0.719788650 
H8 H     0.257359120     0.622318340     0.654008400 
H9 H    -0.170770020     0.592344940    -0.189985440 
H10 H     0.078120200     0.597468900    -0.142777190 
H11 H     0.505671090     0.627533330     0.701076980 
H12 H     0.222998480     0.666578950     0.630911880 
H13 H    -0.204329230     0.636503820    -0.212862840 
H14 H     0.046029320     0.641769620    -0.162674530 
H15 H     0.472424570     0.671989630     0.680904650 
H16 H     0.185630180     0.710723400     0.603198730 
H17 H    -0.240246960     0.680499180    -0.240231410 
H18 H     0.013179660     0.686038040    -0.183823630 
H19 H     0.437699930     0.716457230     0.659285960 
H20 H     0.144989040     0.754740600     0.570597220 
H21 H    -0.278623550     0.724333300    -0.272317880 
H22 H    -0.019617330     0.730325600    -0.204775900 
H23 H     0.402007500     0.760990280     0.637591100 
H24 H     0.101410460     0.798620040     0.533883240 
H25 H    -0.318937240     0.768009940    -0.308492110 
H26 H    -0.049616360     0.774987770    -0.220484290 
H27 H     0.367860260     0.806083220     0.623269170 
H28 H     0.063858170     0.842782820     0.508464450 
H29 H    -0.357120110     0.812310830    -0.337887090 
H30 H    -0.161715530     0.831059400    -0.261589570 
H31 H     0.203917330     0.864491160     0.228736120 
H32 H     0.471772330     0.889979970     0.476570690 
H33 H     1.012279820     0.932980840     1.306179300 
H34 H     1.612384680     0.957468770     2.793115820 
H35 H     1.072701350     0.914389950     1.968333630 

#END
data_-127.632_gel25_33_1000_final 
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 9.1356
_cell_length_b 4.5754
_cell_length_c 53.4236
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.995049370     1.028882870     0.765073230 
C2 C     1.055495610     0.831189530     0.744423070 
C3 C     1.118675530     1.001746300     0.722267640 
C4 C     1.179586440     0.806015780     0.701514790 
C5 C     1.242796490     0.976531340     0.679371780 
C6 C     1.304158610     0.780476830     0.658677400 
C7 C     1.367351470     0.950629520     0.636513820 
C8 C     1.429422090     0.754181530     0.615908930 
C9 C     1.492355650     0.923900970     0.593699780 
C10 C     1.555362340     0.726983060     0.573211400 
C11 C     1.617562210     0.896338050     0.550924220 
C12 C     1.681696940     0.698907740     0.530572120 
C13 C     1.741869390     0.868549900     0.508153560 
C14 C     1.805919160     0.667024640     0.488090260 
C15 C     1.800182570     0.783766490     0.443229330 
C16 C     1.826972960     0.971640250     0.399331650 
C17 C     1.906422680     1.168930120     0.384377040 
C18 C     1.878148980     1.194422820     0.359060480 
C19 C     1.769366650     1.021318370     0.348455300 
C20 C     1.689509910     0.824855180     0.362875340 
C21 C     1.717564170     0.798629260     0.388267980 
N1 N     1.861861460     0.823510280     0.466316560 
N2 N     1.862460990     0.959855640     0.424685090 
N3 N     1.738664430     1.047480190     0.321612830 
O1 O     1.701837170     0.609941770     0.439353220 
O2 O     1.649342840     0.878616340     0.312462720 
O3 O     1.804206050     1.237073190     0.309870890 
H1 H     0.950857420     0.901624060     0.780656020 
H2 H     1.080511090     1.172014570     0.772540470 
H3 H     0.907133990     1.168455320     0.757952440 
H4 H     0.968658200     0.685746520     0.737674190 
H5 H     1.140678210     0.688777950     0.752188500 
H6 H     1.205546080     1.147550590     0.729005570 
H7 H     1.033467640     1.144238490     0.714471380 
H8 H     1.092691510     0.660260300     0.694788720 
H9 H     1.264741810     0.663593680     0.709331270 
H10 H     1.329480930     1.122760340     0.686102340 
H11 H     1.157582840     1.118436930     0.671508870 
H12 H     1.217524230     0.634055660     0.651961040 
H13 H     1.389420680     0.638745030     0.666551270 
H14 H     1.453640990     1.097827530     0.643238590 
H15 H     1.281971300     1.091509580     0.628569980 
H16 H     1.343240860     0.606535090     0.609221190 
H17 H     1.514980710     0.613748940     0.623859450 
H18 H     1.578054810     1.072652980     0.600394670 
H19 H     1.406616530     1.063100240     0.585656050 
H20 H     1.469856130     0.577439840     0.566586030 
H21 H     1.641501380     0.588640640     0.581248120 
H22 H     1.702449040     1.047386990     0.557539190 
H23 H     1.531201630     1.032830010     0.542753500 
H24 H     1.597088260     0.546631720     0.524085210 
H25 H     1.768859970     0.563820870     0.538708070 
H26 H     1.826343100     1.022463680     0.514393130 
H27 H     1.654489820     0.998194200     0.499610570 
H28 H     1.721772260     0.516331030     0.481482670 
H29 H     1.895537790     0.536480340     0.495777510 
H30 H     1.943020500     0.969327570     0.468808870 
H31 H     1.943396320     1.096293310     0.429979250 
H32 H     1.991043600     1.303100920     0.392801140 
H33 H     1.938329360     1.345132940     0.347378540 
H34 H     1.605835710     0.693861950     0.354008990 
H35 H     1.656757670     0.647503680     0.399719130 

#END
data_-127.441_gel25_15_14661_final 
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 108.194
_cell_length_b 4.983
_cell_length_c 8.8771
_cell_angle_alpha 90.0
_cell_angle_beta 110.7966
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.487156950     1.293549730     0.041921360 
C2 C     0.479083390     1.182369120    -0.124696720 
C3 C     0.465108530     1.299315510    -0.193578430 
C4 C     0.456952470     1.189620350    -0.360318370 
C5 C     0.442984160     1.306616480    -0.429197620 
C6 C     0.434858180     1.197458600    -0.596206150 
C7 C     0.420884770     1.314144530    -0.665237540 
C8 C     0.412803220     1.205894830    -0.832642330 
C9 C     0.398815180     1.321849670    -0.901731580 
C10 C     0.390790810     1.214825810    -1.069650890 
C11 C     0.376774780     1.329404120    -1.138504200 
C12 C     0.368816500     1.223878440    -1.307040840 
C13 C     0.354747350     1.335716560    -1.374618140 
C14 C     0.346991240     1.228417940    -1.543369060 
C15 C     0.323691120     1.214085120    -1.566736380 
C16 C     0.299510030     1.275522770    -1.618176240 
C17 C     0.288606310     1.442541430    -1.695383360 
C18 C     0.276393200     1.390992960    -1.684744100 
C19 C     0.274997100     1.170261360    -1.596118260 
C20 C     0.285636180     1.002482000    -1.518859100 
C21 C     0.297898290     1.053490870    -1.529274470 
N1 N     0.333462440     1.328781110    -1.609384320 
N2 N     0.311464560     1.342008870    -1.635043760 
N3 N     0.262071790     1.114558200    -1.584155050 
O1 O     0.325524830     1.018636310    -1.479168320 
O2 O     0.261005850     0.912821860    -1.510751590 
O3 O     0.253071910     1.273300750    -1.648340250 
H1 H     0.497085610     1.207055000     0.088104840 
H2 H     0.488201200     1.511630840     0.038059360 
H3 H     0.482370970     1.249539410     0.128977230 
H4 H     0.478441940     0.963336160    -0.118217550 
H5 H     0.484253730     1.223188440    -0.208442170 
H6 H     0.465739200     1.518581170    -0.200014570 
H7 H     0.459921850     1.258420740    -0.109884230 
H8 H     0.456327260     0.970391120    -0.353813020 
H9 H     0.462148730     1.230555380    -0.443889720 
H10 H     0.443606750     1.525893010    -0.435389300 
H11 H     0.437772360     1.265145560    -0.345868520 
H12 H     0.434244950     0.978167960    -0.590065070 
H13 H     0.440072650     1.239131390    -0.679490620 
H14 H     0.421494200     1.533516430    -0.670861270 
H15 H     0.415648100     1.271580730    -0.582315230 
H16 H     0.412217670     0.986491320    -0.827118110 
H17 H     0.418035550     1.248979280    -0.915557740 
H18 H     0.399392860     1.541365000    -0.906540980 
H19 H     0.393554870     1.277488100    -0.819308290 
H20 H     0.390257340     0.995269890    -1.065005710 
H21 H     0.396032410     1.260196170    -1.152167070 
H22 H     0.377287170     1.549096940    -1.142266540 
H23 H     0.371493720     1.282196730    -1.056747280 
H24 H     0.368383000     1.004158300    -1.303454970 
H25 H     0.374054060     1.272851050    -1.389136480 
H26 H     0.355035420     1.555533000    -1.378387420 
H27 H     0.349383700     1.281841460    -1.295137480 
H28 H     0.346471560     1.009887790    -1.540065550 
H29 H     0.351921000     1.281897120    -1.627476240 
H30 H     0.331575670     1.490344050    -1.682069100 
H31 H     0.311064290     1.502441240    -1.705821620 
H32 H     0.289783490     1.614253250    -1.764222590 
H33 H     0.267946650     1.517736990    -1.743403170 
H34 H     0.284190360     0.832830000    -1.451084770 
H35 H     0.306247260     0.925564170    -1.470193180 

#END
data_-127.297_gel25_14_7833_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 50.6686
_cell_length_b 4.9767
_cell_length_c 8.8879
_cell_angle_alpha 90.0
_cell_angle_beta 93.366
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.526007870     0.953539030     0.360334190 
C2 C     0.542105660     1.065143300     0.234092140 
C3 C     0.570055190     0.948241080     0.234726890 
C4 C     0.586318110     1.058358780     0.108772700 
C5 C     0.614254550     0.941406710     0.109377380 
C6 C     0.630457250     1.050986620    -0.016994870 
C7 C     0.658403820     0.934345390    -0.016516700 
C8 C     0.674517520     1.043016220    -0.143506120 
C9 C     0.702493350     0.927107170    -0.143012600 
C10 C     0.718492570     1.034550960    -0.270800780 
C11 C     0.746524330     0.920020020    -0.269931990 
C12 C     0.762391220     1.025964150    -0.398666010 
C13 C     0.790529510     0.914175420    -0.396257290 
C14 C     0.805991700     1.021893630    -0.526209900 
C15 C     0.852601070     1.036264530    -0.433578730 
C16 C     0.900970700     0.974860020    -0.364680490 
C17 C     0.922780080     0.807939470    -0.387765130 
C18 C     0.947214190     0.859493770    -0.316309320 
C19 C     0.950012360     1.080132460    -0.220556310 
C20 C     0.928732390     1.247814140    -0.196102090 
C21 C     0.904200270     1.196799240    -0.267577340 
N1 N     0.833048540     0.921588370    -0.524922950 
N2 N     0.877053570     0.908374910    -0.441090040 
N3 N     0.975871380     1.135840320    -0.144229480 
O1 O     0.848941770     1.231675470    -0.355038480 
O2 O     0.978003190     1.337451630    -0.065288510 
O3 O     0.993877790     0.977226490    -0.163828320 
H1 H     0.506149630     1.040010420     0.357133020 
H2 H     0.523930700     0.735183510     0.351193850 
H3 H     0.535607840     0.997517120     0.471109140 
H4 H     0.543377570     1.284445500     0.243844240 
H5 H     0.531737370     1.024353010     0.124713970 
H6 H     0.568804870     0.728705910     0.225071260 
H7 H     0.580456150     0.989107090     0.344135130 
H8 H     0.587557530     1.277857350     0.118470320 
H9 H     0.575898040     1.017452230    -0.000560420 
H10 H     0.613020460     0.721860370     0.100006090 
H11 H     0.624705640     0.982850260     0.218546100 
H12 H     0.631672570     1.270547080    -0.007720720 
H13 H     0.620000840     1.009340850    -0.126132380 
H14 H     0.657196250     0.714702860    -0.025255280 
H15 H     0.668904460     0.976883920     0.092369760 
H16 H     0.675677280     1.262690370    -0.134985670 
H17 H     0.664025620     0.999956400    -0.252364270 
H18 H     0.701349530     0.707320130    -0.150779990 
H19 H     0.713041020     0.971446570    -0.034506350 
H20 H     0.719547840     1.254378560    -0.263417320 
H21 H     0.707982340     0.989201760    -0.379307270 
H22 H     0.745511530     0.700054280    -0.276328780 
H23 H     0.757113160     0.967209850    -0.161986950 
H24 H     0.763246140     1.245956950    -0.392837670 
H25 H     0.751889450     0.977007650    -0.506733760 
H26 H     0.789965550     0.694087460    -0.401545710 
H27 H     0.801282510     0.968045010    -0.290172550 
H28 H     0.807019040     1.240695940    -0.520235610 
H29 H     0.796105480     0.968429800    -0.634758360 
H30 H     0.836815540     0.760056830    -0.588298540 
H31 H     0.877846960     0.747972700    -0.509957610 
H32 H     0.920421040     0.636299590    -0.462602220 
H33 H     0.964108890     0.732824280    -0.333040420 
H34 H     0.931628810     1.417395710    -0.120994810 
H35 H     0.887500840     1.324651030    -0.249937480 

#END
data_-124.647_gel25_14_727_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.0699
_cell_length_b 5.5942
_cell_length_c 92.5235
_cell_angle_alpha 90.0
_cell_angle_beta 59.7499
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.856360000     0.772640970     0.988448080 
C2 C     1.105422040     0.910230340     0.973499610 
C3 C     0.977902030     1.087325620     0.965946360 
C4 C     1.225185090     1.226099430     0.950993880 
C5 C     1.097688370     1.403201250     0.943447930 
C6 C     1.345252380     1.542472650     0.928535640 
C7 C     1.218165510     1.719578070     0.920968920 
C8 C     1.466056220     1.859647400     0.906120930 
C9 C     1.339468530     2.036450150     0.898510200 
C10 C     1.587742500     2.177582880     0.883747270 
C11 C     1.461585480     2.353451620     0.876061410 
C12 C     1.710273290     2.495882470     0.861399740 
C13 C     1.583817220     2.669030670     0.853585120 
C14 C     1.836186110     2.810137030     0.839001020 
C15 C     1.667813870     2.895608010     0.818862010 
C16 C     1.467983080     3.053680640     0.800820750 
C17 C     1.314024700     3.248766550     0.798821810 
C18 C     1.228606640     3.245013540     0.786803810 
C19 C     1.297231770     3.044506150     0.776625420 
C20 C     1.449251170     2.849710660     0.778378170 
C21 C     1.535330510     2.852827820     0.790413370 
N1 N     1.721599890     2.973751030     0.831156070 
N2 N     1.545659040     3.072200810     0.813241980 
N3 N     1.206957200     3.039183020     0.763862270 
O1 O     1.724077660     2.692821830     0.813337580 
O2 O     1.259569450     2.856547760     0.755533090 
O3 O     1.083863960     3.217981630     0.762266880 
H1 H     0.953605430     0.647849720     0.993604740 
H2 H     0.705367240     0.894646280     0.998481140 
H3 H     0.714943250     0.669511270     0.984854580 
H4 H     1.257311960     0.783791890     0.963802210 
H5 H     1.248252010     1.007003610     0.977334970 
H6 H     0.825663750     1.213877770     0.975646270 
H7 H     0.835042580     0.990610830     0.962093810 
H8 H     1.377348310     1.099478790     0.941301420 
H9 H     1.367928790     1.322679480     0.954858510 
H10 H     0.945003290     1.529523220     0.953147680 
H11 H     0.955555460     1.306624590     0.939542610 
H12 H     1.498115520     1.416170080     0.918841450 
H13 H     1.487191800     1.639106400     0.932452720 
H14 H     1.064444410     1.845388340     0.930675690 
H15 H     1.077218650     1.622896580     0.916988020 
H16 H     1.620184690     1.733857780     0.896429190 
H17 H     1.606550980     1.956622320     0.910120810 
H18 H     1.184128910     2.161566730     0.908217230 
H19 H     1.200394920     1.939367510     0.894422450 
H20 H     1.743793340     2.052493320     0.874069280 
H21 H     1.725993760     2.275375600     0.887861260 
H22 H     1.303926610     2.477741280     0.885749320 
H23 H     1.325461620     2.255556130     0.871820440 
H24 H     1.868995510     2.371542600     0.851768270 
H25 H     1.845109080     2.595237390     0.865674080 
H26 H     1.423844650     2.794027450     0.863102590 
H27 H     1.455314770     2.570083590     0.848941910 
H28 H     1.993554260     2.686998210     0.829346310 
H29 H     1.967458920     2.914986160     0.843179870 
H30 H     1.672122060     3.142776440     0.835413140 
H31 H     1.508026020     3.234260220     0.818702160 
H32 H     1.261382950     3.404382480     0.806814010 
H33 H     1.110209590     3.393589790     0.785148140 
H34 H     1.498848200     2.696985880     0.770252510 
H35 H     1.653296860     2.703475640     0.791941680 

#END
data_-124.002_gel25_14_3688_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 32.417
_cell_length_b 4.7792
_cell_length_c 14.683
_cell_angle_alpha 90.0
_cell_angle_beta 96.7961
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.474894990     0.881703640     0.332684900 
C2 C     0.444070300     1.043508140     0.383915220 
C3 C     0.432866420     0.890271500     0.469176900 
C4 C     0.402079560     1.050499230     0.520988960 
C5 C     0.390893530     0.897352090     0.606242000 
C6 C     0.360223050     1.058347510     0.658166640 
C7 C     0.348986790     0.905443840     0.743416180 
C8 C     0.318502600     1.067540650     0.795531030 
C9 C     0.307147950     0.914692410     0.880685850 
C10 C     0.276910540     1.078197580     0.933058960 
C11 C     0.265337690     0.924902680     1.017928900 
C12 C     0.235395340     1.090048710     1.070624690 
C13 C     0.223405170     0.934632190     1.154668790 
C14 C     0.193595890     1.103930500     1.206491900 
C15 C     0.149219230     0.769233230     1.276419720 
C16 C     0.112571820     0.440808830     1.373304760 
C17 C     0.115960940     0.311418520     1.459951520 
C18 C     0.087509230     0.112116500     1.480061890 
C19 C     0.055223790     0.040422160     1.413098540 
C20 C     0.051266770     0.165624820     1.327014670 
C21 C     0.079732270     0.365611490     1.306596570 
N1 N     0.181151330     0.958123100     1.286120100 
N2 N     0.142586350     0.639439350     1.358762880 
N3 N     0.024954520    -0.171113690     1.433924810 
O1 O     0.128566090     0.722153900     1.203257690 
O2 O    -0.003106050    -0.230257550     1.373574350 
O3 O     0.029492190    -0.276691840     1.510600530 
H1 H     0.482385390     0.995877850     0.272251960 
H2 H     0.503985870     0.843960950     0.376846930 
H3 H     0.462259150     0.677936760     0.309668050 
H4 H     0.415615010     1.083993150     0.337607430 
H5 H     0.457039550     1.249245900     0.404150510 
H6 H     0.461332410     0.849476570     0.515550410 
H7 H     0.419857960     0.684367620     0.448987530 
H8 H     0.373628880     1.091264200     0.474586210 
H9 H     0.415111930     1.256354790     0.541121640 
H10 H     0.419350380     0.856035410     0.652564140 
H11 H     0.377762720     0.691773760     0.586115750 
H12 H     0.331780250     1.099901860     0.611831060 
H13 H     0.373384560     1.263842710     0.678313950 
H14 H     0.377441110     0.862987310     0.789618010 
H15 H     0.335668770     0.700405730     0.723256610 
H16 H     0.290085110     1.110555170     0.749286670 
H17 H     0.331878200     1.272350890     0.815810170 
H18 H     0.335576650     0.870388390     0.926752670 
H19 H     0.293555210     0.710557430     0.860370020 
H20 H     0.248552590     1.123498220     0.886910930 
H21 H     0.290594980     1.281890350     0.953668430 
H22 H     0.293689150     0.877823000     1.063889300 
H23 H     0.251341510     0.722275460     0.997280450 
H24 H     0.207177510     1.138709260     1.024492590 
H25 H     0.249530090     1.292003300     1.091872170 
H26 H     0.251374410     0.883847610     1.201285920 
H27 H     0.208392440     0.736109930     1.133559300 
H28 H     0.165369870     1.151290070     1.160939780 
H29 H     0.207717880     1.302751260     1.230177790 
H30 H     0.197546190     0.991524870     1.347734220 
H31 H     0.161558530     0.694178040     1.415364360 
H32 H     0.141236400     0.368549590     1.511759590 
H33 H     0.089777240     0.011170640     1.546304600 
H34 H     0.025797080     0.104836380     1.276678380 
H35 H     0.077132430     0.464754380     1.240257410 

#END
data_-123.421_gel25_61_8844_final 
loop_
_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 8.7484
_cell_length_b 104.1105
_cell_length_c 5.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.087375210     0.265958110     0.544563690 
C2 C     1.214378100     0.274448820     0.431122060 
C3 C     1.216241360     0.287963190     0.551177230 
C4 C     1.342978120     0.296531880     0.439245460 
C5 C     1.344872160     0.310039980     0.559346810 
C6 C     1.472038440     0.318580890     0.447921570 
C7 C     1.474056780     0.332094740     0.567711160 
C8 C     1.601858760     0.340594500     0.457147840 
C9 C     1.603852350     0.354123030     0.576216840 
C10 C     1.732477730     0.362569880     0.466819170 
C11 C     1.734073430     0.376124890     0.584546460 
C12 C     1.863674660     0.384510590     0.476575820 
C13 C     1.863674010     0.398112370     0.591665560 
C14 C     1.994473690     0.406307970     0.481825610 
C15 C     1.908668350     0.428759730     0.468199710 
C16 C     1.845496020     0.452074540     0.531621310 
C17 C     1.872444910     0.462728100     0.697592170 
C18 C     1.805510810     0.474478880     0.644873830 
C19 C     1.710449220     0.475658190     0.424012410 
C20 C     1.682228960     0.465259570     0.257256110 
C21 C     1.749165540     0.453461140     0.309440230 
N1 N     1.995417440     0.419396820     0.585326980 
N2 N     1.917465530     0.440584660     0.599250970 
N3 N     1.638905020     0.488092910     0.367066900 
O1 O     1.832858680     0.426919180     0.268391770 
O2 O     1.562226260     0.489025320     0.163686190 
O3 O     1.659961870     0.496844380     0.526487480 
H1 H     1.088793390     0.256371110     0.455768480 
H2 H     1.099600270     0.264833130     0.760261180 
H3 H     0.974724430     0.270154350     0.507024450 
H4 H     1.201493860     0.275179820     0.214391450 
H5 H     1.325543700     0.269874590     0.465445410 
H6 H     1.229031670     0.287242090     0.768145970 
H7 H     1.105045230     0.292553240     0.516784980 
H8 H     1.330145390     0.297247460     0.222313110 
H9 H     1.454098000     0.291932160     0.473678140 
H10 H     1.357374750     0.309325470     0.776340870 
H11 H     1.233912560     0.314655940     0.524379760 
H12 H     1.459633560     0.319286720     0.230906680 
H13 H     1.582968990     0.313962070     0.483089520 
H14 H     1.485919880     0.331390150     0.784830810 
H15 H     1.363369900     0.336736870     0.531654670 
H16 H     1.590214950     0.341276830     0.239980630 
H17 H     1.712524420     0.335956120     0.493723400 
H18 H     1.614734490     0.353444940     0.793529640 
H19 H     1.493527640     0.358791080     0.538366920 
H20 H     1.721981620     0.363206660     0.249436990 
H21 H     1.842817860     0.357919320     0.505675380 
H22 H     1.743572160     0.375504160     0.802112920 
H23 H     1.624279800     0.380817570     0.543854590 
H24 H     1.854747060     0.385057120     0.258935270 
H25 H     1.973619980     0.379859570     0.519026340 
H26 H     1.872064600     0.397704880     0.809466380 
H27 H     1.755679880     0.402898210     0.544301320 
H28 H     1.985420030     0.406936880     0.265396700 
H29 H     2.104988490     0.401955480     0.528814920 
H30 H     2.056638210     0.421275400     0.750497620 
H31 H     1.983783770     0.441031230     0.763234010 
H32 H     1.946710280     0.461722690     0.869413220 
H33 H     1.825236280     0.482729520     0.770804830 
H34 H     1.607790260     0.466525880     0.087469100 
H35 H     1.728567680     0.445303780     0.182316790 

#END
data_-123.347_gel25_9_7788_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 4.9275
_cell_length_b 79.093
_cell_length_c 5.8859
_cell_angle_alpha 90.0
_cell_angle_beta 80.9293
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.173369660     0.515841270     0.050908080 
C2 C     0.057234720     0.530033810    -0.081954100 
C3 C     0.270636590     0.537669520    -0.271309790 
C4 C     0.156483610     0.551867940    -0.405446510 
C5 C     0.369798040     0.559495970    -0.594796960 
C6 C     0.255044230     0.573649900    -0.729335390 
C7 C     0.468115200     0.581298110    -0.918685950 
C8 C     0.352527920     0.595381260    -1.053878120 
C9 C     0.565439890     0.603074600    -1.242959710 
C10 C     0.448801540     0.617064280    -1.379027930 
C11 C     0.661843980     0.624837570    -1.567282490 
C12 C     0.544001060     0.638715990    -1.704427650 
C13 C     0.758248690     0.646633860    -1.890270870 
C14 C     0.635794830     0.660424090    -2.025765170 
C15 C     1.013320780     0.680408620    -2.143326030 
C16 C     1.404609880     0.698384770    -2.332166090 
C17 C     1.575658640     0.701465670    -2.543003930 
C18 C     1.782874670     0.713385880    -2.559530960 
C19 C     1.820595500     0.722374190    -2.363707570 
C20 C     1.653971830     0.719539590    -2.153586210 
C21 C     1.445927320     0.707598790    -2.136339750 
N1 N     0.837179700     0.668367930    -2.201618010 
N2 N     1.200818580     0.686146650    -2.330678260 
N3 N     2.040262700     0.735025580    -2.379926230 
O1 O     1.004466380     0.685639370    -1.947727250 
O2 O     2.106616150     0.740191940    -2.200212980 
O3 O     2.144949090     0.739702180    -2.572600330 
H1 H     0.016776800     0.510608060     0.184677030 
H2 H     0.252716700     0.505487070    -0.064000860 
H3 H     0.342805200     0.520422470     0.134183100 
H4 H    -0.026353920     0.540052320     0.037716630 
H5 H    -0.116321140     0.525219560    -0.158711230 
H6 H     0.354574570     0.527649170    -0.391112460 
H7 H     0.444378390     0.542501520    -0.194633830 
H8 H     0.072552650     0.561881060    -0.285573990 
H9 H    -0.017255050     0.547024280    -0.481986070 
H10 H     0.454181570     0.549478120    -0.714413220 
H11 H     0.543258760     0.564379830    -0.518268670 
H12 H     0.170428990     0.583661310    -0.609716820 
H13 H     0.081686460     0.568754270    -0.805917350 
H14 H     0.553469210     0.571278300    -1.037881190 
H15 H     0.640996820     0.586256860    -0.842068260 
H16 H     0.266621560     0.605384020    -0.934651770 
H17 H     0.179974540     0.590403260    -1.130785810 
H18 H     0.652412530     0.593062480    -1.361612750 
H19 H     0.737277470     0.608139490    -1.165958440 
H20 H     0.360839090     0.627043740    -1.260308140 
H21 H     0.277648250     0.611972330    -1.456736580 
H22 H     0.751320680     0.614856100    -1.685344660 
H23 H     0.831890680     0.630054630    -1.489483680 
H24 H     0.452922990     0.648635420    -1.586161580 
H25 H     0.375123230     0.633463330    -1.783677360 
H26 H     0.851676650     0.636834660    -2.009412890 
H27 H     0.923812790     0.652246890    -1.811424230 
H28 H     0.546427270     0.670367900    -1.908783030 
H29 H     0.471915790     0.655262780    -2.110674480 
H30 H     0.850700690     0.664350870    -2.365236810 
H31 H     1.189878740     0.680934980    -2.485288400 
H32 H     1.544828110     0.694397650    -2.694836760 
H33 H     1.915644450     0.715864570    -2.720360000 
H34 H     1.689152210     0.726756440    -2.005055570 
H35 H     1.314892810     0.705242230    -1.974911950 

#END
data_-123.068_gel25_4_8351_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 5.702
_cell_length_b 5.1453
_cell_length_c 39.5497
_cell_angle_alpha 90.0
_cell_angle_beta 87.5359
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.260991370     1.241485120     0.476918880 
C2 C     0.140905060     1.346685930     0.445889040 
C3 C    -0.034639080     1.155279010     0.431532660 
C4 C    -0.155950920     1.258741930     0.400503640 
C5 C    -0.331503240     1.067429330     0.386161460 
C6 C    -0.453306800     1.171581890     0.355209260 
C7 C    -0.628839790     0.980470100     0.340823850 
C8 C    -0.751436390     1.085605080     0.309995220 
C9 C    -0.926638180     0.894542230     0.295520730 
C10 C    -1.050293410     1.000929040     0.264855840 
C11 C    -1.224536580     0.809517370     0.250232290 
C12 C    -1.349485190     0.917354110     0.219762540 
C13 C    -1.521026910     0.724275970     0.204890940 
C14 C    -1.644568480     0.836432270     0.174554290 
C15 C    -1.728270540     0.482296290     0.135219600 
C16 C    -1.884506600     0.119360830     0.100258140 
C17 C    -2.079792560    -0.044525780     0.096999680 
C18 C    -2.075646990    -0.242707310     0.073400350 
C19 C    -1.874537810    -0.278486320     0.052740860 
C20 C    -1.679532610    -0.118833270     0.055516860 
C21 C    -1.683039700     0.080140720     0.079147490 
N1 N    -1.806313780     0.654322060     0.159566930 
N2 N    -1.903456760     0.314246600     0.124699750 
N3 N    -1.868810770    -0.488568450     0.027675570 
O1 O    -1.526586550     0.478934460     0.123784840 
O2 O    -1.688107230    -0.517826410     0.010180980 
O3 O    -2.045360790    -0.622945360     0.025681810 
H1 H     0.385025650     1.382011500     0.486666340 
H2 H     0.132156480     1.196027040     0.497371490 
H3 H     0.358073120     1.062920170     0.470800330 
H4 H     0.273995280     1.396106910     0.426097480 
H5 H     0.050016600     1.528724100     0.452483610 
H6 H    -0.167854600     1.105544650     0.451331010 
H7 H     0.056197260     0.973046670     0.424904340 
H8 H    -0.022673790     1.308472000     0.380720450 
H9 H    -0.246663920     1.440972250     0.407156540 
H10 H    -0.464509860     1.017244080     0.405962390 
H11 H    -0.240755950     0.885403300     0.379424960 
H12 H    -0.320314570     1.221997230     0.335418210 
H13 H    -0.544121520     1.353534560     0.361969920 
H14 H    -0.761386220     0.929312180     0.360645230 
H15 H    -0.537918030     0.798869440     0.333931940 
H16 H    -0.618900450     1.137310980     0.290201030 
H17 H    -0.842669470     1.266958650     0.316926690 
H18 H    -1.058565410     0.841765090     0.315352890 
H19 H    -0.835214550     0.713725260     0.288408290 
H20 H    -0.918376670     1.054690050     0.245076700 
H21 H    -1.142453070     1.181223610     0.272023740 
H22 H    -1.355733160     0.754237020     0.270041310 
H23 H    -1.132150640     0.630073150     0.242802420 
H24 H    -1.218220250     0.974228350     0.200058520 
H25 H    -1.443361420     1.095919630     0.227263610 
H26 H    -1.652940760     0.665089220     0.224377050 
H27 H    -1.427179760     0.548361930     0.196627000 
H28 H    -1.514522510     0.891799880     0.154810770 
H29 H    -1.743926610     1.010799550     0.181880860 
H30 H    -1.974409410     0.651285180     0.168416010 
H31 H    -2.064680130     0.334066360     0.135889980 
H32 H    -2.235880270    -0.015269360     0.113215800 
H33 H    -2.224376080    -0.369911650     0.070657770 
H34 H    -1.526335740    -0.152254280     0.039048680 
H35 H    -1.533530990     0.205687110     0.081637690 

#END
data_-122.805_gel25_19_3887_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 5.731
_cell_length_b 5.2233
_cell_length_c 77.8072
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.399731210     0.496897900     0.510354410 
C2 C     0.271116810     0.397194900     0.526229370 
C3 C     0.091158390     0.586853430     0.533246000 
C4 C    -0.038682870     0.488855120     0.549118120 
C5 C    -0.218644600     0.678418610     0.556127650 
C6 C    -0.348948210     0.579727090     0.571961590 
C7 C    -0.528903200     0.769099310     0.578993350 
C8 C    -0.659953170     0.669417740     0.594765740 
C9 C    -0.839605990     0.858756620     0.601842820 
C10 C    -0.971652900     0.757812270     0.617533570 
C11 C    -1.150399700     0.947521930     0.624686010 
C12 C    -1.283666490     0.845113760     0.640279410 
C13 C    -1.459809830     1.036516000     0.647555960 
C14 C    -1.591616120     0.929841730     0.663087580 
C15 C    -1.688887940     1.283204200     0.682640280 
C16 C    -1.856898760     1.644453070     0.699936620 
C17 C    -2.053050050     1.805040360     0.701383990 
C18 C    -2.057307810     2.003113120     0.713153540 
C19 C    -1.863852200     2.042109340     0.723636140 
C20 C    -1.668152530     1.885748390     0.722429130 
C21 C    -1.663245720     1.686895300     0.710644650 
N1 N    -1.757999330     1.110512860     0.670438450 
N2 N    -1.867124390     1.449431890     0.687733560 
N3 N    -1.867055100     2.252090460     0.736137450 
O1 O    -1.492028830     1.288596240     0.688515840 
O2 O    -1.692578840     2.284703520     0.744975750 
O3 O    -2.044321640     2.383026480     0.737018670 
H1 H     0.526785470     0.357745160     0.505604770 
H2 H     0.277678680     0.537951420     0.499894710 
H3 H     0.493625430     0.674194040     0.513241050 
H4 H     0.397625580     0.352164550     0.536359170 
H5 H     0.183547460     0.216442100     0.523106390 
H6 H    -0.035474360     0.632190690     0.523112320 
H7 H     0.178664550     0.767802150     0.536385860 
H8 H     0.088015850     0.443520190     0.559244100 
H9 H    -0.126058710     0.307905420     0.545965780 
H10 H    -0.345070720     0.724200750     0.545992120 
H11 H    -0.131259620     0.859179580     0.559322690 
H12 H    -0.222532310     0.533716830     0.582092420 
H13 H    -0.436393140     0.399034470     0.568754190 
H14 H    -0.654869510     0.815838890     0.568846220 
H15 H    -0.441390850     0.949465170     0.582267880 
H16 H    -0.533986420     0.622134390     0.604899780 
H17 H    -0.747764120     0.489287690     0.591470770 
H18 H    -0.964960150     0.907092770     0.591688200 
H19 H    -0.751659090     1.038385860     0.605230390 
H20 H    -0.846288350     0.708499320     0.627662570 
H21 H    -1.060317280     0.578685350     0.614117080 
H22 H    -1.275045300     0.998330810     0.614539970 
H23 H    -1.061587490     1.125851130     0.628236640 
H24 H    -1.158913210     0.792720050     0.650374230 
H25 H    -1.373943330     0.667631260     0.636691280 
H26 H    -1.585286570     1.091215700     0.637568670 
H27 H    -1.369786240     1.211499200     0.651534830 
H28 H    -1.468094620     0.878930970     0.673200330 
H29 H    -1.687419950     0.756489520     0.659581870 
H30 H    -1.922315210     1.111853520     0.665880950 
H31 H    -2.023765190     1.427995050     0.682014920 
H32 H    -2.203133250     1.773287390     0.693157490 
H33 H    -2.206789630     2.127800250     0.714385780 
H34 H    -1.521045500     1.921615510     0.730778670 
H35 H    -1.513075510     1.563876550     0.709538890 

#END
data_-122.076_gel25_18_76_final 
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 5.6135
_cell_length_b 82.855
_cell_length_c 4.9649
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.784375430     0.481590740    -0.458180210 
C2 C     0.645969260     0.467516530    -0.581801690 
C3 C     0.468580690     0.459835770    -0.385845360 
C4 C     0.328992010     0.445753790    -0.507617610 
C5 C     0.151597710     0.438080280    -0.311748830 
C6 C     0.011517600     0.424038860    -0.434159580 
C7 C    -0.165882020     0.416345870    -0.238527460 
C8 C    -0.306750310     0.402369000    -0.361834170 
C9 C    -0.483852370     0.394633680    -0.166326460 
C10 C    -0.625771190     0.380742130    -0.290768610 
C11 C    -0.801949820     0.372933360    -0.095042990 
C12 C    -0.945151370     0.359143250    -0.220793480 
C13 C    -1.118632510     0.351205530    -0.023634870 
C14 C    -1.260502460     0.337500320    -0.153818080 
C15 C    -1.346357560     0.317584680     0.199477950 
C16 C    -1.505161730     0.299606470     0.564539940 
C17 C    -1.700380450     0.297415190     0.738512920 
C18 C    -1.696763970     0.285611000     0.935098020 
C19 C    -1.496260840     0.275843560     0.959085200 
C20 C    -1.301335120     0.277792680     0.789329860 
C21 C    -1.304314750     0.289614590     0.591917730 
N1 N    -1.424473750     0.329557340     0.031503310 
N2 N    -1.523549890     0.311789510     0.372084210 
N3 N    -1.491084870     0.263308460     1.167419960 
O1 O    -1.143072220     0.312462930     0.195835690 
O2 O    -1.310288950     0.255104550     1.187268050 
O3 O    -1.668154680     0.261765080     1.309865480 
H1 H     0.909363610     0.486857530    -0.602351140 
H2 H     0.663679400     0.491172710    -0.391912940 
H3 H     0.886633380     0.477655610    -0.282383630 
H4 H     0.771118610     0.458265810    -0.651913580 
H5 H     0.550072070     0.471690780    -0.761147860 
H6 H     0.343317960     0.469088150    -0.315399890 
H7 H     0.564417810     0.455644500    -0.206318760 
H8 H     0.454323690     0.436508520    -0.578051370 
H9 H     0.233290300     0.449956610    -0.687131430 
H10 H     0.026563880     0.447331320    -0.240845920 
H11 H     0.247292450     0.433838800    -0.132502590 
H12 H     0.136532840     0.414793730    -0.505292680 
H13 H    -0.084233010     0.428291470    -0.613311050 
H14 H    -0.290406240     0.425601070    -0.166628300 
H15 H    -0.070089450     0.412032700    -0.059830830 
H16 H    -0.182244710     0.393129610    -0.434280270 
H17 H    -0.402833800     0.406699920    -0.540235610 
H18 H    -0.607686910     0.403884910    -0.092777570 
H19 H    -0.387669200     0.390219520     0.011392980 
H20 H    -0.501959860     0.371521310    -0.365297150 
H21 H    -0.722660090     0.385180480    -0.467878980 
H22 H    -0.924964610     0.382159680    -0.018959690 
H23 H    -0.704969500     0.368374900     0.081006520 
H24 H    -0.822079640     0.349975160    -0.298455050 
H25 H    -1.043583910     0.363732130    -0.395821720 
H26 H    -1.242371910     0.360258450     0.056298000 
H27 H    -1.020638180     0.346268470     0.148154480 
H28 H    -1.138631370     0.328306540    -0.229895940 
H29 H    -1.364423560     0.341988800    -0.324381510 
H30 H    -1.593922730     0.333484450     0.040331930 
H31 H    -1.685991710     0.316910280     0.358016470 
H32 H    -1.855992340     0.305086780     0.718421210 
H33 H    -1.845443840     0.283811000     1.069974620 
H34 H    -1.148617560     0.269986590     0.813723610 
H35 H    -1.154860260     0.291290320     0.458645100 

#END
data_-120.993_gel25_33_1057_final 
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 5.0409
_cell_length_b 82.657
_cell_length_c 5.5567
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.030813520     0.732972520     0.168530220 
C2 C    -0.143596300     0.718416380     0.304323530 
C3 C     0.053592110     0.711008600     0.482491330 
C4 C    -0.057371340     0.696447910     0.619485430 
C5 C     0.139725940     0.689047180     0.797660410 
C6 C     0.028104350     0.674524960     0.935157990 
C7 C     0.224981870     0.667104140     1.113332500 
C8 C     0.112430990     0.652643470     1.251638050 
C9 C     0.309216230     0.645180280     1.429501050 
C10 C     0.195485160     0.630801040     1.568883560 
C11 C     0.392539060     0.623265880     1.745796770 
C12 C     0.277445510     0.608983550     1.886493980 
C13 C     0.476010000     0.601325850     2.060657300 
C14 C     0.356503180     0.587119090     2.200010490 
C15 C     0.707844700     0.567365040     2.286169320 
C16 C     1.072380780     0.549660430     2.445152650 
C17 C     1.247076940     0.547696270     2.640486010 
C18 C     1.441293310     0.535900030     2.636827430 
C19 C     1.462148880     0.525911640     2.436166790 
C20 C     1.291625050     0.527634210     2.241126770 
C21 C     1.096582620     0.539447400     2.244149250 
N1 N     0.543468190     0.579437610     2.364513870 
N2 N     0.882454510     0.561852160     2.463591390 
N3 N     1.667952470     0.513383560     2.430938400 
O1 O     0.699755690     0.561938570     2.082582300 
O2 O     1.685041580     0.504985950     2.249849730 
O3 O     1.811189100     0.512039690     2.608259370 
H1 H    -0.175657130     0.738031680     0.042930080 
H2 H     0.027323910     0.742595310     0.293090350 
H3 H     0.145344830     0.729582060     0.065063090 
H4 H    -0.205720140     0.709120820     0.175329280 
H5 H    -0.323379130     0.722044710     0.401408610 
H6 H     0.116042510     0.720306520     0.611602010 
H7 H     0.233563700     0.707363600     0.385463550 
H8 H    -0.119814750     0.687157230     0.490306910 
H9 H    -0.237337610     0.700104670     0.716379330 
H10 H     0.202628550     0.698345130     0.926541600 
H11 H     0.319455000     0.685351050     0.700762870 
H12 H    -0.035028930     0.665232340     0.806296010 
H13 H    -0.151539300     0.678232410     1.032115130 
H14 H     0.288864560     0.676409300     1.241704430 
H15 H     0.404219170     0.663334960     1.016316090 
H16 H     0.047999340     0.643352760     1.123286360 
H17 H    -0.066529200     0.656430810     1.348953990 
H18 H     0.374728440     0.654486310     1.557182750 
H19 H     0.487562260     0.641307990     1.332060940 
H20 H     0.128988240     0.621523010     1.441228370 
H21 H     0.017718720     0.634698270     1.667045170 
H22 H     0.460566130     0.632554170     1.872655710 
H23 H     0.569343380     0.619245860     1.647508600 
H24 H     0.207826150     0.599749740     1.759584770 
H25 H     0.101618660     0.613034910     1.986261030 
H26 H     0.547939400     0.610449190     2.188222810 
H27 H     0.648883340     0.596917320     1.961232910 
H28 H     0.288453930     0.577862100     2.074314790 
H29 H     0.185111680     0.591074730     2.305316750 
H30 H     0.555938790     0.583619310     2.534210480 
H31 H     0.872127690     0.567214770     2.626277610 
H32 H     1.229432960     0.555539250     2.796219640 
H33 H     1.576692150     0.534273180     2.785591950 
H34 H     1.313561520     0.519660190     2.088288800 
H35 H     0.962757670     0.540949230     2.094608520 

#END
data_-120.962_gel25_33_2189_final 
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 9.5673
_cell_length_b 4.5726
_cell_length_c 50.5861
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.013534610     0.953899210     0.924447310 
C2 C     0.092990960     0.767443360     0.944562510 
C3 C     0.166548090     0.949509960     0.965805450 
C4 C     0.246228290     0.765057660     0.986046070 
C5 C     0.319712310     0.947072470     1.007287470 
C6 C     0.398910370     0.762227360     1.027569780 
C7 C     0.472514460     0.943895540     1.048818990 
C8 C     0.550963190     0.758550370     1.069167940 
C9 C     0.624922940     0.939834400     1.090399400 
C10 C     0.702388330     0.753879620     1.110837240 
C11 C     0.777077780     0.934900500     1.131992400 
C12 C     0.853376530     0.748267820     1.152539440 
C13 C     0.929629120     0.929793880     1.173440640 
C14 C     1.004690740     0.738873730     1.193828010 
C15 C     1.077565750     0.824695220     1.239730470 
C16 C     1.179788200     0.980635210     1.283192600 
C17 C     1.279248040     1.168390380     1.294675450 
C18 C     1.305023170     1.161791120     1.321547710 
C19 C     1.230867750     0.965803330     1.337231760 
C20 C     1.132084480     0.778286660     1.326308270 
C21 C     1.105927290     0.784298010     1.299369840 
N1 N     1.080167510     0.907070070     1.213734120 
N2 N     1.160331180     1.001543750     1.255952350 
N3 N     1.257802470     0.957368570     1.365752460 
O1 O     1.008715350     0.619240650     1.247788280 
O2 O     1.194058260     0.776410540     1.378942300 
O3 O     1.342667470     1.132038090     1.374754900 
H1 H    -0.038075850     0.818542340     0.909546490 
H2 H    -0.066827170     1.086208880     0.934140710 
H3 H     0.084127820     1.103719450     0.914134700 
H4 H     0.170553920     0.632402130     0.934286180 
H5 H     0.020599260     0.614500810     0.954115090 
H6 H     0.089011560     1.084917570     0.976092530 
H7 H     0.239099270     1.102556420     0.956264550 
H8 H     0.323716500     0.629691880     0.975749090 
H9 H     0.173600280     0.612070100     0.995568350 
H10 H     0.242283410     1.082920790     1.017548770 
H11 H     0.392610450     1.099580910     0.997779690 
H12 H     0.476253210     0.626174030     1.017309210 
H13 H     0.325930800     0.609881640     1.037079600 
H14 H     0.395263700     1.080739760     1.059020570 
H15 H     0.545917560     1.095447890     1.039326280 
H16 H     0.627998070     0.621225530     1.058964730 
H17 H     0.477430980     0.607428970     1.078685400 
H18 H     0.548038530     1.078287670     1.100522470 
H19 H     0.699033160     1.089801810     1.080901060 
H20 H     0.778870460     0.614575250     1.100709450 
H21 H     0.628100680     0.604747830     1.120402250 
H22 H     0.700881810     1.075753690     1.142027180 
H23 H     0.852181370     1.082293660     1.122460900 
H24 H     0.928859640     0.606081640     1.142483710 
H25 H     0.778028230     0.602252370     1.162215340 
H26 H     0.855361890     1.073798740     1.183600620 
H27 H     1.007240680     1.070677960     1.163938750 
H28 H     1.080499170     0.598324270     1.183906470 
H29 H     0.930256480     0.597559390     1.204120000 
H30 H     1.138373840     1.078210010     1.207800680 
H31 H     1.213068400     1.165942870     1.247184120 
H32 H     1.336612830     1.320505670     1.282298210 
H33 H     1.381145630     1.304707490     1.330602200 
H34 H     1.076432920     0.628927650     1.339089130 
H35 H     1.029741030     0.640587830     1.290576700 

#END
data_-117.769_gel25_14_1426_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 69.0979
_cell_length_b 5.5606
_cell_length_c 10.2315
_cell_angle_alpha 90.0
_cell_angle_beta 144.5668
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.975614400     0.820567040     0.493289590 
C2 C     0.945929230     0.969307620     0.281863240 
C3 C     0.930891940     1.129711480     0.305498270 
C4 C     0.901198750     1.279477280     0.094986250 
C5 C     0.886176060     1.439895170     0.118657590 
C6 C     0.856563690     1.590213960    -0.091703200 
C7 C     0.841499670     1.750656360    -0.068367630 
C8 C     0.812016480     1.901850800    -0.278426220 
C9 C     0.796864490     2.062001720    -0.255638410 
C10 C     0.767552210     2.214358040    -0.465272770 
C11 C     0.752249610     2.373556180    -0.443236860 
C12 C     0.723140780     2.527324140    -0.652343560 
C13 C     0.707578860     2.683676160    -0.631150910 
C14 C     0.678625810     2.836501920    -0.841636170 
C15 C     0.638160930     2.892806180    -0.886584830 
C16 C     0.601976190     3.020294270    -0.897824530 
C17 C     0.596562310     3.207358240    -0.837455590 
C18 C     0.572241260     3.188080910    -0.876081360 
C19 C     0.553023090     2.979913040    -0.976170260 
C20 C     0.557936320     2.792814530    -1.037240500 
C21 C     0.582296810     2.811499670    -0.998817630 
N1 N     0.663002070     2.984337480    -0.827007780 
N2 N     0.627010590     3.054445860    -0.852831720 
N3 N     0.527202390     2.958117210    -1.017397990 
O1 O     0.626840160     2.691291490    -0.963164900 
O2 O     0.511531950     2.769138070    -1.097877820 
O3 O     0.522792630     3.130438790    -0.968839780 
H1 H     0.985882260     0.708069300     0.471933300 
H2 H     0.995686870     0.936791660     0.639433200 
H3 H     0.968301950     0.702101740     0.533521700 
H4 H     0.926525230     0.848973080     0.137205610 
H5 H     0.953721580     1.081713380     0.242145880 
H6 H     0.950300860     1.250130820     0.450349570 
H7 H     0.923065220     1.017348860     0.345121810 
H8 H     0.881804630     1.158988240    -0.049783820 
H9 H     0.909049460     1.391703680     0.055490200 
H10 H     0.905584340     1.560044320     0.263714080 
H11 H     0.878244280     1.327696090     0.157589990 
H12 H     0.837166610     1.470104150    -0.236809970 
H13 H     0.864518910     1.702461780    -0.130461180 
H14 H     0.860921170     1.870206540     0.077213830 
H15 H     0.833417230     1.638401340    -0.030513700 
H16 H     0.792625190     1.782368580    -0.424108950 
H17 H     0.820136850     2.014373650    -0.315918440 
H18 H     0.816285380     2.180714040    -0.109300240 
H19 H     0.788568990     1.949431750    -0.219420040 
H20 H     0.748189710     2.095757400    -0.611769970 
H21 H     0.775900280     2.327585580    -0.500876880 
H22 H     0.771630730     2.491220720    -0.295931450 
H23 H     0.743648540     2.260320030    -0.409506680 
H24 H     0.703872920     2.409745510    -0.799807430 
H25 H     0.731808960     2.641932150    -0.685142080 
H26 H     0.726618740     2.801717020    -0.483775740 
H27 H     0.698176270     2.569764020    -0.603831290 
H28 H     0.659311700     2.719988540    -0.988518100 
H29 H     0.687105190     2.956224270    -0.872993530 
H30 H     0.671737750     3.151828460    -0.764205270 
H31 H     0.638162970     3.216876600    -0.788331310 
H32 H     0.611665330     3.369037330    -0.759458450 
H33 H     0.567847760     3.330366960    -0.830438370 
H34 H     0.542542720     2.633772590    -1.114664700 
H35 H     0.586437650     2.668291370    -1.045096310 

#END
data_-113.598_gel25_60_14343_final 
loop_
_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 104.398
_cell_length_b 5.2813
_cell_length_c 9.2394
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.012312100     1.285195670     0.911546110 
C2 C     0.022770550     1.088350080     0.939625960 
C3 C     0.036057020     1.175308790     0.890241010 
C4 C     0.046592350     0.979862250     0.917982970 
C5 C     0.059875010     1.066845230     0.868664360 
C6 C     0.070407330     0.871556010     0.896980710 
C7 C     0.083695540     0.958177190     0.847665180 
C8 C     0.094224760     0.763216860     0.876853180 
C9 C     0.107516140     0.849222920     0.827300490 
C10 C     0.118042240     0.654730330     0.857625090 
C11 C     0.131326480     0.739842750     0.807368860 
C12 C     0.141850810     0.545941900     0.839040560 
C13 C     0.155087900     0.629883970     0.786813410 
C14 C     0.165466000     0.433731840     0.820073010 
C15 C     0.184516580     0.363359690     0.669389120 
C16 C     0.205152250     0.368360750     0.530073040 
C17 C     0.216597520     0.504844420     0.510501120 
C18 C     0.225911190     0.420362980     0.415830700 
C19 C     0.223820010     0.197013490     0.339537530 
C20 C     0.212582660     0.059058730     0.357197210 
C21 C     0.203221650     0.143142220     0.452053630 
N1 N     0.178149000     0.507627890     0.769140360 
N2 N     0.196269430     0.466986680     0.627561880 
N3 N     0.233653640     0.106427580     0.238781930 
O1 O     0.180343760     0.163748450     0.623277690 
O2 O     0.231139580    -0.079556870     0.164731420 
O3 O     0.243831330     0.222218960     0.234455730 
H1 H     0.002938620     1.218446010     0.947959170 
H2 H     0.014377840     1.462395470     0.968332540 
H3 H     0.011568010     1.328883320     0.796069550 
H4 H     0.020326250     0.911159030     0.884294170 
H5 H     0.023094610     1.043373910     1.055425240 
H6 H     0.038509540     1.352760130     0.945493250 
H7 H     0.035744820     1.220230770     0.774319020 
H8 H     0.044133980     0.802478210     0.862735680 
H9 H     0.046893950     0.935039690     1.033907800 
H10 H     0.062323510     1.244516430     0.923667510 
H11 H     0.059586660     1.111078470     0.752669810 
H12 H     0.067954440     0.693806640     0.842095030 
H13 H     0.070694600     0.827518580     1.013007460 
H14 H     0.086131840     1.136401310     0.902153570 
H15 H     0.083426310     1.001254870     0.731525200 
H16 H     0.091776190     0.584819490     0.822643310 
H17 H     0.094502810     0.720594780     0.993056170 
H18 H     0.109943520     1.028283590     0.880938000 
H19 H     0.107260390     0.890478620     0.710949270 
H20 H     0.115591570     0.475379340     0.804492380 
H21 H     0.118325990     0.614306570     0.974085400 
H22 H     0.133758460     0.920045690     0.859693560 
H23 H     0.131076260     0.778259560     0.690740270 
H24 H     0.139373320     0.365347950     0.787539770 
H25 H     0.142163950     0.508878150     0.955893810 
H26 H     0.157669590     0.810848760     0.837178470 
H27 H     0.154900780     0.661203430     0.669759270 
H28 H     0.163070510     0.254176870     0.768259090 
H29 H     0.166114010     0.399827910     0.936597630 
H30 H     0.181899870     0.671703710     0.804771120 
H31 H     0.198790610     0.633543450     0.672627710 
H32 H     0.218148440     0.678836310     0.570415220 
H33 H     0.234736500     0.523455630     0.399796230 
H34 H     0.211283510    -0.113614910     0.296173540 
H35 H     0.194458810     0.038604290     0.467075310 

#END
data_-106.388_gel25_14_1193_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 54.9356
_cell_length_b 4.7971
_cell_length_c 10.5787
_cell_angle_alpha 90.0
_cell_angle_beta 70.7665
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.518723100     0.756260880     0.356509180 
C2 C     0.543935800     0.921319290     0.308220570 
C3 C     0.567843010     0.739166430     0.286654210 
C4 C     0.593172100     0.902223410     0.238201390 
C5 C     0.617071130     0.720100530     0.216593080 
C6 C     0.642389270     0.883321870     0.167658730 
C7 C     0.666308040     0.701544210     0.146058470 
C8 C     0.691610210     0.864915160     0.096378990 
C9 C     0.715550830     0.683624560     0.075020590 
C10 C     0.740832980     0.847146070     0.024362030 
C11 C     0.764783130     0.666427380     0.003702970 
C12 C     0.790044450     0.830079360    -0.048127370 
C13 C     0.813935470     0.649730120    -0.066838940 
C14 C     0.838963350     0.817279910    -0.119183700 
C15 C     0.877341830     0.701977820    -0.059314800 
C16 C     0.917197160     0.510609490    -0.024709150 
C17 C     0.936045230     0.300853980    -0.067173340 
C18 C     0.955805340     0.280959920    -0.013826280 
C19 C     0.956848920     0.472308220     0.083099480 
C20 C     0.938432800     0.681320090     0.126539470 
C21 C     0.918591160     0.701976030     0.073261290 
N1 N     0.862017100     0.650700040    -0.135763040 
N2 N     0.897942490     0.515619020    -0.083643400 
N3 N     0.977742300     0.452229590     0.140250930 
O1 O     0.873416720     0.892913430     0.020757870 
O2 O     0.978374800     0.626001270     0.224024850 
O3 O     0.993380760     0.262464400     0.100868050 
H1 H     0.501986520     0.891160770     0.370911840 
H2 H     0.518273780     0.594871020     0.284199230 
H3 H     0.516435660     0.652661690     0.451903320 
H4 H     0.543642610     1.085373600     0.380875110 
H5 H     0.545434080     1.028508230     0.214406620 
H6 H     0.568146010     0.574761060     0.214008100 
H7 H     0.566369500     0.631907610     0.380526740 
H8 H     0.592856020     1.066591530     0.310861170 
H9 H     0.594622480     1.009434580     0.144360940 
H10 H     0.617361380     0.555354870     0.144151110 
H11 H     0.615661300     0.613390310     0.310491700 
H12 H     0.642092130     1.048233210     0.240028000 
H13 H     0.643792100     0.989853970     0.073719520 
H14 H     0.666561920     0.536013470     0.074045140 
H15 H     0.664964320     0.595845730     0.240106720 
H16 H     0.691336040     1.030835520     0.168226430 
H17 H     0.692959800     0.970136290     0.002199630 
H18 H     0.715768450     0.516819530     0.003676670 
H19 H     0.714278710     0.579614140     0.169358310 
H20 H     0.740575960     1.014638210     0.095407490 
H21 H     0.742139020     0.950222430    -0.070259060 
H22 H     0.764984370     0.497717030    -0.066670020 
H23 H     0.763592340     0.565152200     0.098512240 
H24 H     0.789762240     0.999863510     0.021781700 
H25 H     0.791324320     0.929774210    -0.143508610 
H26 H     0.814414400     0.478431730    -0.136263720 
H27 H     0.813043610     0.555192700     0.028722720 
H28 H     0.838816360     0.985419910    -0.049447300 
H29 H     0.840819990     0.911886070    -0.215962670 
H30 H     0.865864570     0.490789530    -0.200945570 
H31 H     0.899357490     0.365042880    -0.152184130 
H32 H     0.935082340     0.152488110    -0.142785110 
H33 H     0.970387010     0.120830080    -0.045539000 
H34 H     0.939848370     0.826369980     0.201974850 
H35 H     0.904161780     0.862635610     0.105746910 

#END
data_-92.092_gel25_61_8530_final 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,1/2-y,1/2+z
8 1/2+x,+y,1/2-z
_cell_length_a 9.0544
_cell_length_b 109.4378
_cell_length_c 4.7177
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.858142530     0.486921600     0.124903870 
C2 C     0.809370350     0.475681880    -0.043625550 
C3 C     0.770353440     0.464764280     0.144863090 
C4 C     0.721264850     0.453475400    -0.021637500 
C5 C     0.682206120     0.442563320     0.166806850 
C6 C     0.632608430     0.431296440     0.000013840 
C7 C     0.593573210     0.420373580     0.188119630 
C8 C     0.543181620     0.409140450     0.020980350 
C9 C     0.504430270     0.398197360     0.208664280 
C10 C     0.452992720     0.387008160     0.041116910 
C11 C     0.415027610     0.376034910     0.228403890 
C12 C     0.362334760     0.364896800     0.060419660 
C13 C     0.326510350     0.353884610     0.247801500 
C14 C     0.273533010     0.342874740     0.075652290 
C15 C     0.323400650     0.321762900     0.224017830 
C16 C     0.341196580     0.300919460     0.443220890 
C17 C     0.280062490     0.293355000     0.653937050 
C18 C     0.332477360     0.281638750     0.696497060 
C19 C     0.447282820     0.277379460     0.527172270 
C20 C     0.509340280     0.284695010     0.317652220 
C21 C     0.457057850     0.296448250     0.274299810 
N1 N     0.240978270     0.332184100     0.249314810 
N2 N     0.281837740     0.312605260     0.414588510 
N3 N     0.503560730     0.264963560     0.571387720 
O1 O     0.421979490     0.320621400     0.050470940 
O2 O     0.612200170     0.261799980     0.434948440 
O3 O     0.438584770     0.258462070     0.742564890 
H1 H     0.885118370     0.494576120    -0.014683620 
H2 H     0.770995150     0.489948430     0.269483470 
H3 H     0.956044020     0.484919260     0.252756900 
H4 H     0.897210140     0.473010640    -0.191117710 
H5 H     0.713560220     0.478018510    -0.175032790 
H6 H     0.682500880     0.467430910     0.292716140 
H7 H     0.866217350     0.462413320     0.276366040 
H8 H     0.809133130     0.450814920    -0.169454880 
H9 H     0.625438300     0.455836920    -0.153093760 
H10 H     0.594558250     0.445229800     0.315050060 
H11 H     0.778114340     0.440178580     0.297788500 
H12 H     0.720188540     0.428635660    -0.148417990 
H13 H     0.536647950     0.433686420    -0.130801020 
H14 H     0.506353330     0.423044700     0.337249400 
H15 H     0.689684760     0.417948730     0.318144330 
H16 H     0.630248570     0.406484620    -0.128593420 
H17 H     0.446900170     0.411567760    -0.108592810 
H18 H     0.417871370     0.400865500     0.359235810 
H19 H     0.600933020     0.395723600     0.337086390 
H20 H     0.539276340     0.384368990    -0.110240640 
H21 H     0.356123350     0.389476420    -0.086419090 
H22 H     0.329415940     0.378680680     0.381139240 
H23 H     0.512174960     0.373499190     0.354215490 
H24 H     0.447523410     0.362305950    -0.093551510 
H25 H     0.264459830     0.367410550    -0.063903040 
H26 H     0.241715560     0.356362570     0.403506610 
H27 H     0.424780220     0.351161160     0.367119920 
H28 H     0.358411750     0.340224970    -0.076645390 
H29 H     0.173728850     0.345156900    -0.043643650 
H30 H     0.160330960     0.332794200     0.395390920 
H31 H     0.198619590     0.314534780     0.549328740 
H32 H     0.190582890     0.296750480     0.785041330 
H33 H     0.286528240     0.275742840     0.857624230 
H34 H     0.598355670     0.281085220     0.190073700 
H35 H     0.503838660     0.302239980     0.112898250 

#END