
data_-205.519_thym_phenan_14_606942 
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 9.9197
_cell_length_b 22.8036
_cell_length_c 6.9938
_cell_angle_alpha 90.0
_cell_angle_beta 72.6236
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.219503720     0.306577490    -0.339549990 
N2 N     0.483967850     0.354392970    -0.393418320 
C1 C     0.093644470     0.283180340    -0.313914500 
C2 C     0.066556900     0.222472160    -0.299618340 
C3 C     0.177717840     0.185000970    -0.313061060 
C4 C     0.433966610     0.171527390    -0.355760840 
C5 C     0.564006310     0.195031320    -0.382340850 
C6 C     0.718943010     0.282852500    -0.423458200 
C7 C     0.732578260     0.342892300    -0.435312310 
C8 C     0.610928380     0.376709460    -0.419246950 
C9 C     0.469140720     0.295536870    -0.381508610 
C10 C     0.329494280     0.270286820    -0.353077900 
C11 C     0.313958900     0.208256450    -0.340547030 
C12 C     0.585021940     0.257260360    -0.395854530 
H1 H     0.007756760     0.313815430    -0.303737390 
H2 H    -0.039528150     0.206213200    -0.278583180 
H3 H     0.162332960     0.137851420    -0.302823260 
H4 H     0.418636490     0.124381800    -0.345645700 
H5 H     0.654510970     0.167026490    -0.393807700 
H6 H     0.809510020     0.254860360    -0.434959020 
H7 H     0.833733220     0.364103330    -0.456432800 
H8 H     0.618608680     0.424265540    -0.428134460 
N3 N    -0.205659610     0.574857850     0.288648820 
N4 N    -0.092071320     0.487906210     0.308757790 
C13 C    -0.118649670     0.544889890     0.378413200 
C14 C    -0.259374770     0.550731940     0.145887310 
C15 C    -0.232100900     0.495141600     0.079898860 
C16 C    -0.288935970     0.467643580    -0.074970020 
C17 C    -0.141262760     0.459145670     0.164548000 
H9 H    -0.355369150     0.498306870    -0.126150170 
H10 H    -0.202845110     0.453232760    -0.204462820 
H11 H    -0.351192730     0.428598260    -0.015044390 
H12 H    -0.325583360     0.579761820     0.090247950 
H13 H    -0.227639730     0.616617950     0.334782250 
H14 H    -0.029141880     0.464080630     0.369537980 
O1 O    -0.071938470     0.566600240     0.503447510 
O2 O    -0.108281580     0.408564210     0.118879150 

#END
data_-203.041_thym_phenan_14_178077 
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 3.9628
_cell_length_b 18.6018
_cell_length_c 20.1032
_cell_angle_alpha 90.0
_cell_angle_beta 88.3826
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.586050400     1.119395020     0.271682050 
N2 N     0.696438970     0.988734850     0.209657140 
C1 C     0.534736390     1.181599310     0.301879730 
C2 C     0.644051800     1.197516370     0.366270910 
C3 C     0.815109840     1.145219820     0.400049410 
C4 C     1.051466010     1.021339660     0.402130960 
C5 C     1.105607810     0.957087170     0.371652020 
C6 C     1.040769590     0.877814390     0.273137810 
C7 C     0.921993260     0.868462150     0.210069950 
C8 C     0.750699620     0.926033860     0.180553160 
C9 C     0.811747740     0.998614490     0.271545400 
C10 C     0.753439610     1.067606900     0.304300340 
C11 C     0.875032750     1.077974630     0.369522790 
C12 C     0.988028760     0.944048410     0.305966980 
H1 H     0.399022600     1.221932920     0.274023700 
H2 H     0.593271210     1.249788530     0.388127230 
H3 H     0.904784460     1.154843390     0.449780900 
H4 H     1.140991970     1.030929350     0.451869750 
H5 H     1.239258480     0.914386770     0.396566380 
H6 H     1.174408710     0.835081800     0.298038670 
H7 H     0.957807390     0.818349640     0.183314370 
H8 H     0.654024770     0.920139110     0.130749320 
N3 N     0.600122680     0.914854770     0.880987600 
N4 N     0.882385400     0.909131650     0.979574410 
C13 C     0.757712630     0.953320680     0.930547590 
C14 C     0.571440190     0.840985530     0.880466370 
C15 C     0.694933510     0.798895740     0.928676600 
C16 C     0.667650760     0.718490720     0.929549700 
C17 C     0.866757680     0.833705820     0.983829400 
H9 H     0.534132270     0.698728340     0.886434970 
H10 H     0.917915070     0.693745650     0.929643570 
H11 H     0.534062710     0.700102680     0.974734550 
H12 H     0.441548530     0.819006710     0.838347480 
H13 H     0.505881360     0.944935790     0.844154850 
H14 H     0.999696790     0.934508540     1.016977170 
O1 O     0.781769900     1.018219780     0.930392490 
O2 O     0.989296020     0.802385550     1.030391070 

#END
data_-203.034_thym_phenan_60_957382 
loop_
_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 15.9491
_cell_length_b 12.9945
_cell_length_c 14.4293
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.617022170     0.239986060     0.797034340 
N2 N     0.687294330     0.229776760     0.622408710 
C1 C     0.583283070     0.243848390     0.880479560 
C2 C     0.553921930     0.157093020     0.929112680 
C3 C     0.560656200     0.062215640     0.887447750 
C4 C     0.605032340    -0.041770720     0.751205160 
C5 C     0.639544620    -0.046790360     0.665331970 
C6 C     0.704402990     0.041338160     0.530058180 
C7 C     0.730881660     0.131390330     0.489333240 
C8 C     0.720748180     0.223880510     0.538919400 
C9 C     0.661068080     0.141967560     0.663154050 
C10 C     0.623955470     0.147357440     0.755361760 
C11 C     0.596330390     0.054783590     0.798252690 
C12 C     0.668314920     0.044324550     0.619260000 
H1 H     0.578771030     0.319795630     0.911751490 
H2 H     0.526847120     0.165798810     0.997536510 
H3 H     0.539000070    -0.007005940     0.922065720 
H4 H     0.583342370    -0.110989270     0.785775720 
H5 H     0.645969090    -0.120082550     0.630013640 
H6 H     0.710835980    -0.031951480     0.494695180 
H7 H     0.758897260     0.132089660     0.420923480 
H8 H     0.741097920     0.296222280     0.508405640 
N3 N     0.869290100     0.071892350     0.166747000 
N4 N     0.945059980    -0.058047100     0.097298560 
C13 C     0.921747020     0.044568590     0.093938310 
C14 C     0.843124680     0.004520830     0.234674430 
C15 C     0.866486220    -0.095193860     0.236650500 
C16 C     0.839163080    -0.170312780     0.309541860 
C17 C     0.922133840    -0.132867940     0.163061920 
H9 H     0.798447190    -0.133688700     0.360659280 
H10 H     0.805447000    -0.234923120     0.278433650 
H11 H     0.893368150    -0.202996510     0.345381750 
H12 H     0.802269090     0.037591700     0.286738670 
H13 H     0.850633500     0.146022730     0.166954390 
H14 H     0.983402270    -0.081988100     0.045747290 
O1 O     0.944190730     0.104433450     0.034594220 
O2 O     0.947965500    -0.220553530     0.156474720 

#END
data_-202.629_thym_phenan_14_144543 
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 4.1067
_cell_length_b 23.7081
_cell_length_c 15.4623
_cell_angle_alpha 90.0
_cell_angle_beta 77.9351
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.036982890     0.604687300     0.401217310 
N2 N    -0.210241140     0.684729060     0.302253990 
C1 C     0.155652080     0.566830130     0.449092310 
C2 C     0.254566820     0.579052460     0.528932540 
C3 C     0.226324900     0.633759770     0.559269080 
C4 C     0.065492240     0.733196490     0.538091200 
C5 C    -0.055905260     0.772556720     0.489417760 
C6 C    -0.279355700     0.797566290     0.356708500 
C7 C    -0.367986680     0.780627210     0.279694560 
C8 C    -0.327969950     0.723388090     0.255526240 
C9 C    -0.122395600     0.700795410     0.377973980 
C10 C     0.008172970     0.658531190     0.430229140 
C11 C     0.100701130     0.675497770     0.510018180 
C12 C    -0.152526530     0.757538610     0.408569400 
H1 H     0.175161430     0.523944940     0.423563450 
H2 H     0.350072740     0.545876440     0.564955250 
H3 H     0.299003360     0.645336980     0.620467550 
H4 H     0.138313930     0.744792650     0.599250830 
H5 H    -0.081987140     0.816182420     0.510961140 
H6 H    -0.305462810     0.841210380     0.378221960 
H7 H    -0.466306380     0.810173350     0.238179570 
H8 H    -0.395925200     0.708820490     0.194978030 
N3 N    -0.025063170     0.587020350     0.209528470 
N4 N     0.290931970     0.544355740     0.086070940 
C13 C     0.216836180     0.594181220     0.132825280 
C14 C    -0.175429590     0.536111390     0.236152950 
C15 C    -0.099939570     0.488060250     0.189607730 
C16 C    -0.258761780     0.432080840     0.216804420 
C17 C     0.153343630     0.490494150     0.107198070 
H9 H    -0.441209400     0.435327310     0.279052250 
H10 H    -0.383354030     0.415685420     0.166089330 
H11 H    -0.071103820     0.400860030     0.224608980 
H12 H    -0.359483830     0.537437880     0.297553100 
H13 H    -0.087167000     0.622297850     0.245619170 
H14 H     0.466222190     0.547231390     0.029530620 
O1 O     0.346725130     0.639150690     0.110070810 
O2 O     0.245073780     0.450541680     0.059003150 

#END
data_-202.568_thym_phenan_14_249677 
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 3.9424
_cell_length_b 21.5394
_cell_length_c 17.3997
_cell_angle_alpha 90.0
_cell_angle_beta 87.0925
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.761161700     0.777692080     0.991315540 
N2 N     0.869131770     0.795053330     1.145379810 
C1 C     0.707773390     0.769925620     0.917666040 
C2 C     0.535149900     0.812913940     0.872842690 
C3 C     0.414086580     0.866415140     0.907635510 
C4 C     0.345707190     0.931222840     1.025789040 
C5 C     0.398639640     0.939748130     1.101543870 
C6 C     0.634812120     0.901918080     1.222932440 
C7 C     0.807019640     0.856628060     1.260837810 
C8 C     0.919017550     0.803887020     1.219011640 
C9 C     0.700535960     0.839148900     1.107506930 
C10 C     0.643498500     0.829980380     1.026155160 
C11 C     0.465791880     0.876472460     0.986284550 
C12 C     0.576303260     0.894252870     1.144194420 
H1 H     0.806265480     0.727248440     0.891657360 
H2 H     0.500131380     0.803585420     0.812567340 
H3 H     0.279548250     0.901016540     0.875579320 
H4 H     0.211010540     0.965811730     0.993766140 
H5 H     0.307132940     0.981275780     1.131179190 
H6 H     0.543304390     0.943444780     1.252605660 
H7 H     0.856693650     0.860914200     1.321288770 
H8 H     1.055712880     0.767348300     1.247513410 
N3 N     0.044827230     0.833855390     0.545804630 
N4 N     0.313977350     0.925287920     0.510506320 
C13 C     0.212947960     0.867017970     0.486938460 
C14 C    -0.014390900     0.856265880     0.619497490 
C15 C     0.086417940     0.913148700     0.641317940 
C16 C     0.025740580     0.938848860     0.720931440 
C17 C     0.266648700     0.952522180     0.583761180 
H9 H    -0.111266910     0.905733250     0.758509830 
H10 H     0.266091330     0.950361980     0.746236220 
H11 H    -0.120728370     0.981905110     0.719709480 
H12 H    -0.148795910     0.824765370     0.658870880 
H13 H    -0.032941550     0.791052460     0.531200850 
H14 H     0.437722970     0.951443330     0.469713190 
O1 O     0.263900480     0.846780420     0.422450980 
O2 O     0.371142100     1.004566990     0.595554420 

#END
data_-202.111_thym_phenan_61_2503 
loop_
_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 18.0665
_cell_length_b 23.2324
_cell_length_c 7.3576
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.093806960     0.806935730     0.288641470 
N2 N     0.227460460     0.846364030     0.421333610 
C1 C     0.030162410     0.787543910     0.225365160 
C2 C     0.012420880     0.728759350     0.208865800 
C3 C     0.064407460     0.688858620     0.261773440 
C4 C     0.189559990     0.668397730     0.387309130 
C5 C     0.255285710     0.687779230     0.452467920 
C6 C     0.337941290     0.769548350     0.533182390 
C7 C     0.349014060     0.828057850     0.543004980 
C8 C     0.291582260     0.864667370     0.484937770 
C9 C     0.215884300     0.789048820     0.411016490 
C10 C     0.145311500     0.768227760     0.340937270 
C11 C     0.133156410     0.707818880     0.330103960 
C12 C     0.270152160     0.748227940     0.466017830 
H1 H    -0.009886870     0.820023180     0.184625670 
H2 H    -0.040970630     0.715810840     0.155685420 
H3 H     0.053400960     0.643041300     0.251858400 
H4 H     0.178589730     0.622584530     0.377316840 
H5 H     0.297804000     0.657750620     0.495555360 
H6 H     0.380492870     0.739530760     0.576281640 
H7 H     0.400351930     0.846006020     0.593858010 
H8 H     0.298820590     0.911100220     0.491140350 
N3 N    -0.092097460     0.425282440     1.183940820 
N4 N    -0.048581070     0.513036640     1.283912530 
C13 C    -0.054469490     0.454694030     1.319903770 
C14 C    -0.120585620     0.451180810     1.030511290 
C15 C    -0.114320450     0.508102600     0.998076280 
C16 C    -0.144635860     0.537524280     0.832630520 
C17 C    -0.075432660     0.543628750     1.132627970 
H9 H    -0.171959280     0.506912210     0.742193400 
H10 H    -0.184485570     0.570825800     0.870746710 
H11 H    -0.100516530     0.559158470     0.757292210 
H12 H    -0.148479290     0.422373010     0.937158240 
H13 H    -0.097780150     0.382616560     1.204726680 
H14 H    -0.021547750     0.536510600     1.378869310 
O1 O    -0.029798460     0.431466520     1.454222200 
O2 O    -0.065794610     0.595260160     1.120549910 

#END
data_-201.745_thym_phenan_14_575192 
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 3.8811
_cell_length_b 20.8885
_cell_length_c 18.4195
_cell_angle_alpha 90.0
_cell_angle_beta 88.6462
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.495947150     0.264270470     0.616159360 
N2 N     0.339757020     0.210005630     0.484279420 
C1 C     0.569370860     0.290773980     0.678970800 
C2 C     0.491277370     0.354637010     0.697467510 
C3 C     0.328323660     0.391958310     0.647192540 
C4 C     0.076010980     0.401848280     0.524762210 
C5 C    -0.000641380     0.375181210     0.459908830 
C6 C     0.008944140     0.280921220     0.377288570 
C7 C     0.097991390     0.217977510     0.365340830 
C8 C     0.263817050     0.184627220     0.421019860 
C9 C     0.253716150     0.271729460     0.496699030 
C10 C     0.336211010     0.300386240     0.566335380 
C11 C     0.245456680     0.365437930     0.579380300 
C12 C     0.085525680     0.309831880     0.444202590 
H1 H     0.698018590     0.260174880     0.717669270 
H2 H     0.559050220     0.373361870     0.750098720 
H3 H     0.262395280     0.441455540     0.658840440 
H4 H     0.010233030     0.451349800     0.536374500 
H5 H    -0.128874080     0.402962760     0.418742270 
H6 H    -0.119286910     0.308690240     0.336089150 
H7 H     0.043273790     0.194173770     0.314632370 
H8 H     0.337219750     0.134825620     0.413058170 
N3 N     0.437994710     0.882590030     0.419985280 
N4 N     0.175253480     0.981152860     0.410775600 
C13 C     0.258577670     0.930953000     0.456253370 
C14 C     0.523125310     0.884198160     0.346905340 
C15 C     0.439246140     0.933527720     0.303522740 
C16 C     0.528194020     0.936713030     0.223931270 
C17 C     0.249255020     0.987571000     0.335987780 
H9 H     0.670225660     0.894226040     0.205979880 
H10 H     0.295226400     0.940854080     0.192023820 
H11 H     0.684434790     0.979031730     0.211471230 
H12 H     0.663369170     0.842789180     0.326679870 
H13 H     0.503553560     0.844973140     0.451050710 
H14 H     0.044266620     1.017753920     0.434539850 
O1 O     0.184828780     0.928936330     0.520463140 
O2 O     0.157837330     1.034942760     0.303326300 

#END
data_-201.502_thym_phenan_14_67157 
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 12.4567
_cell_length_b 5.3487
_cell_length_c 25.7245
_cell_angle_alpha 90.0
_cell_angle_beta 120.6463
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.691103870     0.479366530     0.805343830 
N2 N     0.834703990     0.106649090     0.884771540 
C1 C     0.623460030     0.658329420     0.767354100 
C2 C     0.668671510     0.826440190     0.740837680 
C3 C     0.790827950     0.803676870     0.755232430 
C4 C     0.994167760     0.581689410     0.812477940 
C5 C     1.064791840     0.398522330     0.851550680 
C6 C     1.084718960     0.041059110     0.917813150 
C7 C     1.030310800    -0.112180690     0.940874630 
C8 C     0.904331560    -0.070732570     0.922706500 
C9 C     0.886960500     0.258281370     0.861805960 
C10 C     0.811137410     0.455106160     0.819867680 
C11 C     0.866279980     0.614830660     0.795686600 
C12 C     1.013474840     0.232910630     0.877114900 
H1 H     0.527265730     0.671948370     0.756774750 
H2 H     0.607940310     0.969250480     0.709962840 
H3 H     0.830099950     0.928541030     0.735972910 
H4 H     1.033483650     0.706591860     0.793256670 
H5 H     1.161570000     0.374276860     0.864122140 
H6 H     1.181530900     0.016741480     0.930408250 
H7 H     1.082103180    -0.261493190     0.972229320 
H8 H     0.858939650    -0.188985850     0.940231210 
N3 N     0.636567610     1.312540810     0.402338950 
N4 N     0.569087540     1.110761490     0.459724170 
C13 C     0.657518100     1.118446570     0.442313890 
C14 C     0.538653650     1.478714410     0.382091500 
C15 C     0.453423490     1.467874300     0.399554770 
C16 C     0.346018500     1.645745950     0.378390600 
C17 C     0.466235370     1.270107310     0.441921000 
H9 H     0.346327930     1.784865660     0.347404350 
H10 H     0.257165290     1.545394430     0.355431440 
H11 H     0.349598050     1.742755210     0.416651620 
H12 H     0.535072310     1.619676950     0.351003350 
H13 H     0.698735440     1.324937300     0.388381820 
H14 H     0.580100600     0.972607430     0.488924660 
O1 O     0.743779330     0.973410550     0.459696720 
O2 O     0.396362510     1.238891190     0.461315560 

#END
data_-201.457_thym_phenan_2_374444 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.2745
_cell_length_b 12.9588
_cell_length_c 7.1449
_cell_angle_alpha 94.6136
_cell_angle_beta 50.1664
_cell_angle_gamma 79.175
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.656781100     0.569518830     0.170494000 
N2 N     0.347156350     0.700774880     0.413591170 
C1 C     0.804307900     0.505889960     0.054412730 
C2 C     0.852031250     0.391213940    -0.013817030 
C3 C     0.738415020     0.341962150     0.043514200 
C4 C     0.455571660     0.360665870     0.232535370 
C5 C     0.303320270     0.425192400     0.352162030 
C6 C     0.104756370     0.610572480     0.541175170 
C7 C     0.072274790     0.721771300     0.598430680 
C8 C     0.198692970     0.762629130     0.529871310 
C9 C     0.380634740     0.591522420     0.356291540 
C10 C     0.544126930     0.522211350     0.227941010 
C11 C     0.579308180     0.407082010     0.167627700 
C12 C     0.261950930     0.541604760     0.416888430 
H1 H     0.891614490     0.546997120     0.011364300 
H2 H     0.975384040     0.343861920    -0.108942650 
H3 H     0.769165320     0.253849660    -0.005206980 
H4 H     0.486250060     0.272569860     0.183978990 
H5 H     0.210087610     0.389633500     0.400919240 
H6 H     0.011448540     0.575047110     0.590013080 
H7 H    -0.046996710     0.777275690     0.693741740 
H8 H     0.176452090     0.850181790     0.572839720 
N3 N     0.440884610     0.180359150     0.741173070 
N4 N     0.382934270     0.031935220     0.902240960 
C13 C     0.466686920     0.106553490     0.851394050 
C14 C     0.343253910     0.179441290     0.687664670 
C15 C     0.262820180     0.105978870     0.738466610 
C16 C     0.155751000     0.102878190     0.682729980 
C17 C     0.280756370     0.023841900     0.855688160 
H9 H     0.151027780     0.167839420     0.597233070 
H10 H     0.199734040     0.024602860     0.554257110 
H11 H     0.032048880     0.111471080     0.855484230 
H12 H     0.335550040     0.242383570     0.601584080 
H13 H     0.499843790     0.236175890     0.700507820 
H14 H     0.397483560    -0.023766880     0.982939990 
O1 O     0.552960870     0.108094590     0.897109650 
O2 O     0.215389280    -0.046844100     0.911471830 

#END
data_-201.439_thym_phenan_14_500193 
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 4.4107
_cell_length_b 22.1416
_cell_length_c 22.8167
_cell_angle_alpha 90.0
_cell_angle_beta 41.8429
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.122767840     0.604745810     0.575035620 
N2 N     0.383998200     0.679268370     0.663093460 
C1 C     1.478458560     0.569483690     0.532234350 
C2 C     1.915080260     0.581380510     0.446887910 
C3 C     1.976942740     0.632879330     0.405192520 
C4 C     1.647936840     0.726032310     0.408741510 
C5 C     1.284686000     0.762658920     0.452014810 
C6 C     0.465006220     0.785358000     0.585373120 
C7 C     0.054547170     0.769049000     0.668649190 
C8 C     0.033438310     0.715253220     0.704483050 
C9 C     0.788750990     0.694758750     0.581339530 
C10 C     1.178853350     0.655405910     0.534837120 
C11 C     1.605284970     0.671762200     0.448680960 
C12 C     0.848072480     0.748125940     0.538913800 
H1 H     1.419797350     0.529116020     0.566761180 
H2 H     2.192484120     0.550441190     0.415541560 
H3 H     2.306919060     0.644095730     0.339412630 
H4 H     1.977752540     0.737242810     0.342953130 
H5 H     1.318810190     0.803685360     0.421469760 
H6 H     0.498938450     0.826397130     0.554847280 
H7 H    -0.246946670     0.796518820     0.706317320 
H8 H    -0.286627720     0.701249390     0.770169200 
N3 N     0.897103110     0.418106640     0.224922910 
N4 N     1.233460310     0.458102010     0.093883860 
C13 C     1.010814800     0.408936680     0.150129930 
C14 C     0.995419880     0.470193130     0.241365520 
C15 C     1.213018630     0.517560260     0.185677530 
C16 C     1.324556190     0.574788430     0.201691010 
C17 C     1.349613570     0.513037000     0.104283990 
H9 H     1.205194030     0.573123610     0.264163680 
H10 H     1.691236810     0.582802360     0.149054660 
H11 H     1.169714660     0.613736740     0.202343400 
H12 H     0.884395860     0.470402180     0.302624480 
H13 H     0.734788280     0.383354900     0.267716660 
H14 H     1.323870350     0.453777000     0.038278240 
O1 O     0.923197820     0.362928650     0.136366790 
O2 O     1.546921920     0.552187550     0.048548570 

#END
data_-201.222_thym_phenan_14_333135 
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 3.893
_cell_length_b 22.0886
_cell_length_c 17.5959
_cell_angle_alpha 90.0
_cell_angle_beta 78.506
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.034527240     0.787104590     0.496018130 
N2 N     0.437428910     0.789169850     0.347936370 
C1 C    -0.158776150     0.786708880     0.566742700 
C2 C    -0.347603050     0.837101130     0.602008890 
C3 C    -0.330654520     0.890159800     0.560468930 
C4 C    -0.098503420     0.946380460     0.438505970 
C5 C     0.099712290     0.947407670     0.365714670 
C6 C     0.494083300     0.894397120     0.257453240 
C7 C     0.667106880     0.842301660     0.229088480 
C8 C     0.629252790     0.790743570     0.277091180 
C9 C     0.266245130     0.839985610     0.376457820 
C10 C     0.053512620     0.838897430     0.454653760 
C11 C    -0.126801160     0.892469790     0.484669270 
C12 C     0.286268820     0.894595900     0.332914050 
H1 H    -0.167494700     0.744184330     0.598220610 
H2 H    -0.501344730     0.833629910     0.660380630 
H3 H    -0.471565460     0.930261570     0.585035690 
H4 H    -0.239197020     0.986494020     0.463067430 
H5 H     0.120300810     0.988343840     0.331018780 
H6 H     0.514798550     0.935333610     0.222726270 
H7 H     0.829014130     0.840445160     0.171408040 
H8 H     0.763098730     0.748946590     0.256177180 
N3 N     0.761419050     0.327647950     0.549196550 
N4 N     0.607486770     0.422332490     0.512087690 
C13 C     0.653036870     0.361809990     0.491994840 
C14 C     0.818250670     0.351255130     0.618180180 
C15 C     0.772703190     0.410366360     0.636617170 
C16 C     0.832098230     0.437395570     0.711113000 
C17 C     0.657725950     0.450928510     0.580484050 
H9 H     0.914972980     0.403052990     0.748315860 
H10 H     1.032377400     0.472753480     0.699869030 
H11 H     0.593186870     0.458941610     0.742759710 
H12 H     0.902307560     0.318737950     0.656810050 
H13 H     0.798402020     0.283255440     0.536927560 
H14 H     0.528266040     0.449277140     0.472354840 
O1 O     0.604529610     0.340558050     0.431569230 
O2 O     0.606547730     0.504957350     0.589627580 

#END
data_-200.982_thym_phenan_60_266779 
loop_
_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 22.6245
_cell_length_b 7.1088
_cell_length_c 18.5304
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.269660620     0.798267260     0.617984190 
N2 N     0.228439710     0.918726110     0.750389350 
C1 C     0.289921800     0.741027140     0.554908540 
C2 C     0.350372140     0.728709320     0.537465970 
C3 C     0.391049360     0.779239340     0.589142880 
C4 C     0.411362210     0.895902610     0.713292830 
C5 C     0.391098740     0.955213040     0.778379740 
C6 C     0.306689930     1.025890910     0.860080250 
C7 C     0.246558850     1.032098310     0.870906650 
C8 C     0.209292210     0.976613030     0.813895480 
C9 C     0.287347680     0.911947340     0.739069710 
C10 C     0.309115250     0.848352660     0.669152340 
C11 C     0.371202570     0.841254300     0.657265850 
C12 C     0.328955550     0.964800320     0.792956510 
H1 H     0.256798310     0.701937720     0.515108190 
H2 H     0.363961260     0.680485030     0.484535870 
H3 H     0.438150210     0.772141240     0.578378520 
H4 H     0.458457860     0.888925110     0.702534400 
H5 H     0.421692090     0.996461670     0.820603910 
H6 H     0.337271630     1.067185840     0.902331790 
H7 H     0.227846970     1.078219870     0.921742900 
H8 H     0.161580760     0.980146720     0.820939650 
N3 N     0.874953130     0.157283740     0.339511030 
N4 N     0.976819430     0.148499680     0.340199300 
C13 C     0.925945870     0.125918480     0.299523870 
C14 C     0.874873960     0.205085290     0.411626900 
C15 C     0.924925320     0.226218990     0.450305860 
C16 C     0.926308500     0.278172200     0.528724540 
C17 C     0.981670620     0.196774250     0.413592700 
H9 H     0.881737680     0.297309570     0.550098080 
H10 H     0.948590410     0.169392970     0.560350120 
H11 H     0.951228460     0.408156640     0.537000140 
H12 H     0.831479010     0.224772960     0.435159340 
H13 H     0.836800770     0.142059180     0.312011050 
H14 H     1.015302630     0.127322590     0.313578320 
O1 O     0.925435460     0.083697770     0.236213750 
O2 O     1.029938430     0.211235380     0.441838760 

#END
data_-200.861_thym_phenan_2_1024784 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 14.6357
_cell_length_b 11.9827
_cell_length_c 9.843
_cell_angle_alpha 113.9455
_cell_angle_beta 150.0103
_cell_angle_gamma 59.6429
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.107691390     0.296620030     0.573068000 
N2 N    -0.220510280     0.228879540     0.083554970 
C1 C     0.264339540     0.329503300     0.805745200 
C2 C     0.331501640     0.397745000     0.827700060 
C3 C     0.228053540     0.432591330     0.592816620 
C4 C    -0.054067720     0.432696250     0.088275070 
C5 C    -0.215378500     0.399340970    -0.152389850 
C6 C    -0.443500460     0.293872220    -0.408909560 
C7 C    -0.495014040     0.227126770    -0.405065770 
C8 C    -0.377637980     0.197020380    -0.151738990 
C9 C    -0.168381390     0.294412640     0.082610730 
C10 C     0.004931480     0.330175810     0.341095650 
C11 C     0.059771870     0.399235020     0.339924980 
C12 C    -0.276549900     0.329753350    -0.161766480 
H1 H     0.343217790     0.300763060     0.988054070 
H2 H     0.461476660     0.421642520     1.025580030 
H3 H     0.273727810     0.485339820     0.598838610 
H4 H    -0.008379930     0.485371450     0.094237570 
H5 H    -0.301019280     0.424887260    -0.342311130 
H6 H    -0.529204880     0.319388660    -0.598937130 
H7 H    -0.622265040     0.197973830    -0.590801520 
H8 H    -0.414876810     0.144306180    -0.142616920 
N3 N     0.692342700     0.059832570     0.277659260 
N4 N     0.845055770     0.021042620     0.663535830 
C13 C     0.695065290     0.009089440     0.385721400 
C14 C     0.823725810     0.116097080     0.429352820 
C15 C     0.968703360     0.126914370     0.699774680 
C16 C     1.113834490     0.187473340     0.870314930 
C17 C     0.986154510     0.076361620     0.836558580 
H9 H     1.087239630     0.220863510     0.747542340 
H10 H     1.108344920     0.269973210     0.968429070 
H11 H     1.261541920     0.118362550     1.034034300 
H12 H     0.802232570     0.151119320     0.315249030 
H13 H     0.585124590     0.053357250     0.075529990 
H14 H     0.853698640    -0.014549970     0.752640220 
O1 O     0.578629900    -0.039920430     0.250234790 
O2 O     1.109516470     0.079690570     1.078294060 

#END
data_-200.612_thym_phenan_2_936740 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 12.203
_cell_length_b 16.9029
_cell_length_c 12.1974
_cell_angle_alpha 70.8709
_cell_angle_beta 50.0394
_cell_angle_gamma 29.4233
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.046645630     0.368273060     0.805247520 
N2 N     0.382551820     0.339583350     0.635999250 
C1 C    -0.113048330     0.381279240     0.886930040 
C2 C    -0.145269400     0.336332640     1.009286480 
C3 C    -0.002025120     0.275017180     1.046577800 
C4 C     0.325665010     0.195991880     0.995183620 
C5 C     0.490962480     0.181789250     0.911911440 
C6 C     0.685620940     0.216152480     0.700108200 
C7 C     0.700715000     0.264052120     0.583027430 
C8 C     0.543928670     0.325197410     0.555901860 
C9 C     0.365843890     0.293044890     0.751232750 
C10 C     0.188492770     0.308179240     0.840595480 
C11 C     0.171007550     0.259101840     0.962012870 
C12 C     0.515427220     0.229600900     0.788483690 
H1 H    -0.223867120     0.430151280     0.854988290 
H2 H    -0.279970140     0.350239130     1.071601130 
H3 H    -0.020002200     0.238738290     1.139999650 
H4 H     0.307912400     0.159594710     1.088503430 
H5 H     0.607667220     0.133893070     0.937473310 
H6 H     0.802433760     0.168230680     0.725612860 
H7 H     0.829159580     0.255531570     0.512753580 
H8 H     0.551961370     0.363917140     0.464068950 
N3 N     0.100699760     0.376554700     0.366266600 
N4 N     0.302761600     0.167638930     0.450558020 
C13 C     0.068516160     0.311688740     0.452811300 
C14 C     0.338317280     0.306064110     0.287291030 
C15 C     0.564071210     0.165818590     0.286718180 
C16 C     0.825497470     0.086073410     0.201968710 
C17 C     0.554370900     0.085755820     0.374233310 
H9 H     0.809934710     0.155465380     0.140519540 
H10 H     0.783191560     0.117117960     0.303013910 
H11 H     1.090512940    -0.079749180     0.097548070 
H12 H     0.331025990     0.371589000     0.225170460 
H13 H    -0.065484430     0.481877420     0.364926600 
H14 H     0.290402980     0.115086500     0.511854830 
O1 O    -0.141684090     0.375017480     0.521942170 
O2 O     0.742347610    -0.040689830     0.383513880 

#END
data_-200.469_thym_phenan_61_592879 
loop_
_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 15.901
_cell_length_b 25.33
_cell_length_c 7.3862
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.220133720     0.683879630     0.787632120 
N2 N     0.103425800     0.611012020     0.906599630 
C1 C     0.275373710     0.719102530     0.731111140 
C2 C     0.261934670     0.774032730     0.735436100 
C3 C     0.186700320     0.792368040     0.802604680 
C4 C     0.046416790     0.772627430     0.935649570 
C5 C    -0.010982020     0.736803360     0.994062860 
C6 C    -0.052158340     0.643245900     1.045927940 
C7 C    -0.031982260     0.590521950     1.035010720 
C8 C     0.047101250     0.576572950     0.963837430 
C9 C     0.084415460     0.662874600     0.916597180 
C10 C     0.146039240     0.701352690     0.853765740 
C11 C     0.125955260     0.756001190     0.864343750 
C12 C     0.006323950     0.681318690     0.986192630 
H1 H     0.334274150     0.703504670     0.678767090 
H2 H     0.310068240     0.800776860     0.686745220 
H3 H     0.173315130     0.834342650     0.808924690 
H4 H     0.032993950     0.814591220     0.941892090 
H5 H    -0.071109400     0.749601580     1.047890850 
H6 H    -0.112314600     0.656025590     1.099764110 
H7 H    -0.075297860     0.560165200     1.079597790 
H8 H     0.064711360     0.535191140     0.953578360 
N3 N     0.205216910     0.086197720    -0.162752050 
N4 N     0.083843630     0.044935090    -0.067166460 
C13 C     0.124481570     0.092648690    -0.094387000 
C14 C     0.241075990     0.037781830    -0.199117640 
C15 C     0.200450380    -0.008251640    -0.171483090 
C16 C     0.237677140    -0.061492650    -0.209742200 
C17 C     0.114437840    -0.006317340    -0.099599710 
H9 H     0.301438600    -0.058044420    -0.263329970 
H10 H     0.239607540    -0.085503870    -0.086793030 
H11 H     0.199232430    -0.083146610    -0.307435170 
H12 H     0.304581110     0.039346050    -0.251970230 
H13 H     0.237211390     0.119975510    -0.184418470 
H14 H     0.024664320     0.047407640    -0.017488540 
O1 O     0.093725100     0.135399890    -0.062723160 
O2 O     0.070761240    -0.044631460    -0.068468460 

#END
data_-200.205_thym_phenan_2_970480 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.1594
_cell_length_b 13.0816
_cell_length_c 19.2563
_cell_angle_alpha 116.0745
_cell_angle_beta 159.9315
_cell_angle_gamma 63.1022
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.184091790    -0.193792990     0.229872500 
N2 N    -0.012233060    -0.127217640     0.286678720 
C1 C     0.277213360    -0.224517900     0.202480420 
C2 C     0.286279280    -0.146780950     0.174741320 
C3 C     0.192628430    -0.031558200     0.176157200 
C4 C    -0.009270990     0.123566340     0.207801800 
C5 C    -0.105976060     0.156300850     0.235633550 
C6 C    -0.209431940     0.104671320     0.292247130 
C7 C    -0.208199690     0.020872900     0.317768010 
C8 C    -0.106732100    -0.094299350     0.313627360 
C9 C    -0.012244350    -0.045834690     0.261485680 
C10 C     0.091396620    -0.080988020     0.231474740 
C11 C     0.091304330     0.004831490     0.204930770 
C12 C    -0.110092820     0.073062280     0.263052740 
H1 H     0.350005020    -0.316086700     0.202105370 
H2 H     0.365404610    -0.177927680     0.152983490 
H3 H     0.195496690     0.031805150     0.155556730 
H4 H    -0.006647280     0.186937440     0.187093550 
H5 H    -0.181960490     0.246302680     0.237635790 
H6 H    -0.285500310     0.194683890     0.294241380 
H7 H    -0.282816200     0.041902660     0.340584380 
H8 H    -0.103409400    -0.162320040     0.333346440 
N3 N     0.859340630     0.356990640     0.717627250 
N4 N     1.031471240     0.532409370     0.822898030 
C13 C     1.134766270     0.414580140     0.839166710 
C14 C     0.521379240     0.410887990     0.594853960 
C15 C     0.426293820     0.525806590     0.581311480 
C16 C     0.061177580     0.586938860     0.449241610 
C17 C     0.695911700     0.595730420     0.703033290 
H9 H    -0.116944430     0.526439990     0.365424580 
H10 H     0.126360310     0.646919380     0.539882110 
H11 H    -0.108355310     0.637884740     0.340947600 
H12 H     0.336228240     0.354013710     0.509326810 
H13 H     0.923117370     0.270871910     0.724983150 
H14 H     1.222481850     0.578537880     0.908441140 
O1 O     1.430885160     0.366263470     0.946635470 
O2 O     0.646519170     0.699770990     0.705300750 

#END
data_-200.187_thym_phenan_15_1773560 
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 27.7137
_cell_length_b 8.7129
_cell_length_c 14.1999
_cell_angle_alpha 90.0
_cell_angle_beta 117.8247
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.194178030     0.544839190     0.033080360 
N2 N     0.117616470     0.772808580    -0.008823400 
C1 C     0.231175850     0.436881160     0.053652110 
C2 C     0.287662450     0.459342530     0.116812540 
C3 C     0.305655420     0.602408900     0.159989640 
C4 C     0.283594960     0.872379420     0.182508850 
C5 C     0.245957820     0.984486460     0.161868710 
C6 C     0.148978910     1.068960060     0.074164020 
C7 C     0.094849920     1.033456270     0.011265060 
C8 C     0.081419820     0.882777460    -0.028298770 
C9 C     0.170870080     0.806134340     0.052803840 
C10 C     0.211299230     0.685760780     0.074925910 
C11 C     0.267413040     0.720976580     0.139877450 
C12 C     0.188947720     0.954644320     0.096888530 
H1 H     0.215805110     0.324956690     0.018541920 
H2 H     0.315830510     0.365506150     0.130487290 
H3 H     0.348777220     0.625557350     0.209284270 
H4 H     0.326709080     0.895587280     0.231748850 
H5 H     0.258428790     1.098921310     0.194322400 
H6 H     0.161431140     1.183448860     0.106596560 
H7 H     0.063020490     1.118257520    -0.007871250 
H8 H     0.038958290     0.851506340    -0.078241020 
N3 N     0.081894320     1.451578460     0.321242630 
N4 N     0.034402420     1.457204250     0.137869130 
C13 C     0.057237740     1.365880120     0.228111450 
C14 C     0.083610630     1.609752680     0.323758030 
C15 C     0.061159280     1.696621330     0.234921820 
C16 C     0.062315040     1.868702370     0.235016390 
C17 C     0.033831690     1.618395800     0.131553250 
H9 H     0.083379870     1.913983610     0.316002590 
H10 H     0.082847200     1.911210370     0.190531190 
H11 H     0.020924560     1.915412000     0.195793490 
H12 H     0.104360250     1.659648530     0.402665490 
H13 H     0.099155940     1.389619020     0.389006340 
H14 H     0.015845130     1.400359940     0.067707700 
O1 O     0.056074410     1.226929370     0.226934200 
O2 O     0.011950280     1.682326450     0.045588190 

#END
data_-200.143_thym_phenan_2_236254 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.2035
_cell_length_b 8.4931
_cell_length_c 39.6406
_cell_angle_alpha 153.2934
_cell_angle_beta 147.6034
_cell_angle_gamma 49.226
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.754878840     0.421844210     1.072865550 
N2 N     1.234606120     0.840164190     1.224152770 
C1 C     0.524579030     0.219786250     0.999652530 
C2 C     0.307412910    -0.092907940     0.877901470 
C3 C     0.335821080    -0.195604240     0.831878420 
C4 C     0.620649970    -0.079541370     0.864602650 
C5 C     0.856455000     0.126229200     0.938984020 
C6 C     1.317474410     0.660664120     1.141492220 
C7 C     1.515535840     0.960633210     1.258907240 
C8 C     1.462942570     1.037984150     1.295570270 
C9 C     1.038616130     0.545034790     1.108717660 
C10 C     0.785288890     0.324155450     1.028830160 
C11 C     0.578841430     0.013179880     0.907190490 
C12 C     1.070464030     0.442032240     1.062249930 
H1 H     0.507732630     0.307204660     1.038412980 
H2 H     0.123702180    -0.246445720     0.822784510 
H3 H     0.174413630    -0.434614030     0.738599210 
H4 H     0.459252600    -0.318355920     0.771350710 
H5 H     0.887039660     0.054876810     0.906287410 
H6 H     1.348163080     0.589442920     1.108835330 
H7 H     1.707788380     1.134834250     1.322339990 
H8 H     1.615832710     1.273429730     1.387863960 
N3 N     0.325059390     1.015435280     0.565730390 
N4 N     0.384946190     1.000660850     0.518449670 
C13 C     0.216190750     1.010088170     0.509282820 
C14 C     0.572894090     1.010937630     0.624129870 
C15 C     0.734141560     1.001359500     0.631950600 
C16 C     1.004563950     0.996468820     0.694826880 
C17 C     0.640023190     0.995516240     0.575610780 
H9 H     1.053709130     1.003420950     0.733599500 
H10 H     1.009414290     0.737962180     0.635143740 
H11 H     1.162644190     1.243755610     0.764074020 
H12 H     0.629418420     1.016049940     0.663644160 
H13 H     0.208572610     1.021760050     0.561122520 
H14 H     0.315134370     0.996673990     0.478808070 
O1 O    -0.001990730     1.013508430     0.458105810 
O2 O     0.764476070     0.987007000     0.575872740 

#END
data_-200.030_thym_phenan_2_258707 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.6477
_cell_length_b 12.1417
_cell_length_c 13.4368
_cell_angle_alpha 87.3612
_cell_angle_beta 131.7444
_cell_angle_gamma 66.3204
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.641296520     0.671393880     0.238740060 
N2 N     0.583702840     0.744067250     0.015952820 
C1 C     0.666804430     0.636425460     0.344361920 
C2 C     0.515857080     0.589978750     0.333780570 
C3 C     0.329999620     0.580200130     0.205712210 
C4 C     0.106212290     0.608765310    -0.045927390 
C5 C     0.077781800     0.644554660    -0.155496320 
C6 C     0.211976060     0.729024750    -0.250252550 
C7 C     0.370790030     0.773020760    -0.227287160 
C8 C     0.554194450     0.778553590    -0.091394920 
C9 C     0.429112350     0.700700330    -0.005164920 
C10 C     0.459505400     0.662333970     0.112470940 
C11 C     0.296506120     0.616645040     0.090126390 
C12 C     0.237369890     0.691190230    -0.138240790 
H1 H     0.815189810     0.645121430     0.444330880 
H2 H     0.547060150     0.562941970     0.424874430 
H3 H     0.208782430     0.544885280     0.192144130 
H4 H    -0.015141960     0.573533830    -0.059566480 
H5 H    -0.066627600     0.638425320    -0.258292810 
H6 H     0.067536780     0.722927100    -0.353104700 
H7 H     0.356918260     0.802896280    -0.310763160 
H8 H     0.682208510     0.812967590    -0.070247340 
N3 N     1.005674980     0.949877760     0.125802240 
N4 N     1.299668300     0.980869150     0.330898830 
C13 C     1.184030870     0.993094810     0.193176730 
C14 C     0.950216590     0.900071190     0.188872990 
C15 C     1.065255620     0.888854600     0.323250990 
C16 C     1.009063730     0.835210900     0.394752890 
C17 C     1.257394010     0.931746270     0.404966180 
H9 H     0.862663050     0.807226490     0.323752620 
H10 H     1.209630800     0.746338960     0.503737620 
H11 H     0.915612920     0.910565260     0.415782640 
H12 H     0.806533920     0.870511800     0.122347440 
H13 H     0.917005280     0.956809750     0.025232800 
H14 H     1.431374670     1.011108140     0.384824240 
O1 O     1.231428270     1.036461950     0.136731360 
O2 O     1.375165910     0.927226940     0.526593530 

#END
data_-199.836_thym_phenan_14_494223 
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 7.9524
_cell_length_b 16.0896
_cell_length_c 13.2733
_cell_angle_alpha 90.0
_cell_angle_beta 119.039
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.289500420     0.792553660     0.683478540 
N2 N    -0.054745870     0.876202370     0.605042690 
C1 C     0.453939030     0.752662790     0.719933870 
C2 C     0.545504020     0.740528000     0.653093500 
C3 C     0.458940380     0.772066660     0.542908260 
C4 C     0.185753800     0.849330420     0.386688150 
C5 C     0.016458230     0.890422890     0.348099690 
C6 C    -0.245612210     0.943189960     0.382367820 
C7 C    -0.321453510     0.951174220     0.455561850 
C8 C    -0.219388060     0.916290730     0.566524170 
C9 C     0.021247110     0.867943910     0.534083070 
C10 C     0.203018140     0.823768650     0.575495980 
C11 C     0.283005460     0.815090570     0.500659440 
C12 C    -0.069860220     0.900787300     0.420249140 
H1 H     0.519143580     0.728424760     0.807332300 
H2 H     0.680604100     0.707114420     0.688462730 
H3 H     0.523773040     0.764415560     0.487962830 
H4 H     0.250480720     0.841650640     0.331705520 
H5 H    -0.056591580     0.916208840     0.261733010 
H6 H    -0.318752170     0.968987190     0.295982120 
H7 H    -0.456092780     0.983332770     0.429474510 
H8 H    -0.275984320     0.921645900     0.626176250 
N3 N     0.119929580    -0.119830950     0.845902820 
N4 N     0.306398870    -0.051770180     1.017708010 
C13 C     0.281687840    -0.071060450     0.909646090 
C14 C    -0.002239810    -0.146303000     0.885650420 
C15 C     0.024477810    -0.126895130     0.991261370 
C16 C    -0.105739620    -0.154661870     1.036935600 
C17 C     0.191096510    -0.075380800     1.066445520 
H9 H    -0.224670010    -0.192090120     0.973578370 
H10 H    -0.026454290    -0.191374050     1.115496990 
H11 H    -0.164907800    -0.101213260     1.060049870 
H12 H    -0.122101300    -0.183976370     0.825608720 
H13 H     0.096516050    -0.135486360     0.766575660 
H14 H     0.422358640    -0.016224120     1.067755370 
O1 O     0.388093160    -0.048306510     0.873832950 
O2 O     0.232124410    -0.053321920     1.163270770 

#END
data_-199.733_thym_phenan_14_141000 
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 3.9255
_cell_length_b 15.432
_cell_length_c 24.7218
_cell_angle_alpha 90.0
_cell_angle_beta 91.1276
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.382453800     0.297154860     0.322865590 
N2 N     0.072338710     0.405308160     0.395996010 
C1 C     0.530037040     0.246032580     0.287512110 
C2 C     0.574092940     0.267528360     0.232740500 
C3 C     0.456626310     0.346624920     0.214717850 
C4 C     0.169440980     0.486345180     0.234918550 
C5 C     0.016824320     0.539505360     0.270864850 
C6 C    -0.178242400     0.567921500     0.364366120 
C7 C    -0.206941330     0.539889590     0.416910700 
C8 C    -0.076493240     0.457583680     0.430558220 
C9 C     0.102173350     0.432044550     0.344309450 
C10 C     0.265905880     0.374933190     0.305691530 
C11 C     0.297238810     0.403157250     0.251228300 
C12 C    -0.020747920     0.513987100     0.326172990 
H1 H     0.620504000     0.183951150     0.302866960 
H2 H     0.697686820     0.222410150     0.205872690 
H3 H     0.484615220     0.366260520     0.172884850 
H4 H     0.197208880     0.505977540     0.193087980 
H5 H    -0.079546100     0.602409660     0.258303230 
H6 H    -0.274715830     0.630845020     0.351821510 
H7 H    -0.326280730     0.579537050     0.447354010 
H8 H    -0.095753960     0.433763570     0.471789610 
N3 N     0.300350750     0.214408770     0.418715740 
N4 N     0.116556840     0.088167940     0.458590770 
C13 C     0.134566700     0.135671280     0.411193340 
C14 C     0.431686400     0.242362760     0.467825680 
C15 C     0.411197090     0.195138850     0.513544000 
C16 C     0.551525980     0.223695390     0.567514790 
C17 C     0.241386430     0.110481500     0.510478740 
H9 H     0.672966950     0.287165260     0.564840120 
H10 H     0.349601960     0.227202290     0.597277030 
H11 H     0.738650970     0.177123470     0.583198220 
H12 H     0.553591970     0.305321120     0.467074520 
H13 H     0.318840780     0.251235850     0.385216590 
H14 H    -0.001852920     0.030099820     0.455337660 
O1 O     0.019792220     0.111896660     0.367854680 
O2 O     0.205294830     0.061430860     0.548398260 

#END
data_-199.697_thym_phenan_14_571408 
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 10.2004
_cell_length_b 15.2284
_cell_length_c 10.3392
_cell_angle_alpha 90.0
_cell_angle_beta 71.4439
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.228952450     1.105377560     0.457292010 
N2 N     0.021237160     1.225832210     0.476795160 
C1 C     0.327647180     1.047241870     0.447315480 
C2 C     0.337748740     0.966187910     0.379296180 
C3 C     0.238956510     0.945966170     0.319300860 
C4 C     0.025746120     0.989064440     0.267397130 
C5 C    -0.076417930     1.048264740     0.277037310 
C6 C    -0.186177660     1.192440670     0.359309380 
C7 C    -0.185366290     1.269534970     0.428436150 
C8 C    -0.078627570     1.282858630     0.485446390 
C9 C     0.021651480     1.149924590     0.409214900 
C10 C     0.131328170     1.086315190     0.398923250 
C11 C     0.131688250     1.006333890     0.327688640 
C12 C    -0.081238370     1.129768580     0.347733380 
H1 H     0.404331190     1.064949980     0.495626630 
H2 H     0.421622280     0.921443100     0.375000420 
H3 H     0.242193390     0.884357100     0.265601840 
H4 H     0.028906530     0.927449760     0.213766100 
H5 H    -0.156387920     1.034856360     0.231232880 
H6 H    -0.266202370     1.179058090     0.313524510 
H7 H    -0.264246650     1.319193750     0.439388430 
H8 H    -0.075434470     1.343187400     0.540665580 
N3 N     0.764838890     0.796133220     0.951643830 
N4 N     0.622862400     0.917643660     0.988346200 
C13 C     0.734073660     0.877729020     1.014035390 
C14 C     0.692723600     0.758842010     0.873194010 
C15 C     0.584579870     0.798775180     0.849507960 
C16 C     0.504162930     0.759997390     0.764669520 
C17 C     0.542656050     0.885602050     0.910270060 
H9 H     0.544914000     0.695780850     0.724413220 
H10 H     0.395145470     0.752615550     0.824765120 
H11 H     0.507402280     0.803134680     0.679184820 
H12 H     0.729400200     0.694811270     0.831545220 
H13 H     0.845130110     0.764610830     0.967832170 
H14 H     0.596132240     0.977406910     1.031472110 
O1 O     0.798075400     0.909730150     1.082901350 
O2 O     0.447463880     0.928793780     0.897219280 

#END
data_-199.518_thym_phenan_14_88124 
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 10.7603
_cell_length_b 7.1486
_cell_length_c 20.2387
_cell_angle_alpha 90.0
_cell_angle_beta 74.1587
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.533648240     0.257619670     0.070725010 
N2 N     0.438674350     0.252718620    -0.042956330 
C1 C     0.577948400     0.260774200     0.125433370 
C2 C     0.506564990     0.325311770     0.190452790 
C3 C     0.382929620     0.389183020     0.197736440 
C4 C     0.203962000     0.452976460     0.144786690 
C5 C     0.157283190     0.450654260     0.088889500 
C6 C     0.188614580     0.379288290    -0.034919570 
C7 C     0.267399320     0.312993700    -0.095844630 
C8 C     0.392176240     0.251156030    -0.096925110 
C9 C     0.362340000     0.317402060     0.017145040 
C10 C     0.412491720     0.320003840     0.077173620 
C11 C     0.331985340     0.388197460     0.140492600 
C12 C     0.234667240     0.383260510     0.023972980 
H1 H     0.675901960     0.209446310     0.118199480 
H2 H     0.548946140     0.324022020     0.233252800 
H3 H     0.323931320     0.440268630     0.246789950 
H4 H     0.144973380     0.504163030     0.193815090 
H5 H     0.060303640     0.499893090     0.092417290 
H6 H     0.091621810     0.428542150    -0.031421290 
H7 H     0.235338600     0.307814420    -0.142124870 
H8 H     0.456535070     0.198094300    -0.144383650 
N3 N     0.258730170     0.881218750     0.048581590 
N4 N     0.046826950     0.980305730     0.076996390 
C13 C     0.151872010     0.920612320     0.024969300 
C14 C     0.260373250     0.899776620     0.116151840 
C15 C     0.157034590     0.958334160     0.166054590 
C16 C     0.155744820     0.979844500     0.239946520 
C17 C     0.038225730     1.003914980     0.147118810 
H9 H     0.248733520     0.941257420     0.247964160 
H10 H     0.133716310     1.124155480     0.257058540 
H11 H     0.080572490     0.892533970     0.272960770 
H12 H     0.351103440     0.863582910     0.126400780 
H13 H     0.337621860     0.837480260     0.012339090 
H14 H    -0.033769160     1.010831840     0.062529990 
O1 O     0.151693210     0.904034070    -0.034553280 
O2 O    -0.061631230     1.057973190     0.186768590 

#END
data_-199.362_thym_phenan_14_133027 
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 4.1346
_cell_length_b 17.4643
_cell_length_c 25.2124
_cell_angle_alpha 90.0
_cell_angle_beta 54.4179
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.360410420     0.699586310     0.721708230 
N2 N     0.505676220     0.544101640     0.703758130 
C1 C     0.291364330     0.773949920     0.729721290 
C2 C     0.266829450     0.820784470     0.686721390 
C3 C     0.317647760     0.787295410     0.632945110 
C4 C     0.447882270     0.669750260     0.567518370 
C5 C     0.519491520     0.593312650     0.558673280 
C6 C     0.615236920     0.469117410     0.596186600 
C7 C     0.632727870     0.429217530     0.641513770 
C8 C     0.575436490     0.469820540     0.694618750 
C9 C     0.487708720     0.583923250     0.659640500 
C10 C     0.411030040     0.666027400     0.669115440 
C11 C     0.392150830     0.707952750     0.622598230 
C12 C     0.541226680     0.548602950     0.604183310 
H1 H     0.252283380     0.798885870     0.772631090 
H2 H     0.209285000     0.881550610     0.696253150 
H3 H     0.301277330     0.820896810     0.598361290 
H4 H     0.431759440     0.703336780     0.532910590 
H5 H     0.561549170     0.564676240     0.516883410 
H6 H     0.657369970     0.440446180     0.554390740 
H7 H     0.688906490     0.368134930     0.636987810 
H8 H     0.587761840     0.439744250     0.731180050 
N3 N     0.342200280     0.583257990     0.825463740 
N4 N     0.133442850     0.527766320     0.923547030 
C13 C     0.186862280     0.518270740     0.864372840 
C14 C     0.432397830     0.649852520     0.843659590 
C15 C     0.377773880     0.657967440     0.901561780 
C16 C     0.473048680     0.729567970     0.922747130 
C17 C     0.215239210     0.592820020     0.946796470 
H9 H     0.593335530     0.773809280     0.885210660 
H10 H     0.207398750     0.752079470     0.967649380 
H11 H     0.689440140     0.717913080     0.933438720 
H12 H     0.551389340     0.695472190     0.807894070 
H13 H     0.385442250     0.578921670     0.781881630 
H14 H     0.020929870     0.481997840     0.953795510 
O1 O     0.108245210     0.460140850     0.847878800 
O2 O     0.151422580     0.592286310     1.000331330 

#END
data_-199.143_thym_phenan_2_924774 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.7034
_cell_length_b 15.1783
_cell_length_c 10.0375
_cell_angle_alpha 118.085
_cell_angle_beta 143.2318
_cell_angle_gamma 45.896
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.813681220    -0.039210680     0.646630610 
N2 N     0.638800870     0.062884380     0.805537670 
C1 C     0.895886960    -0.086859780     0.569659490 
C2 C     0.832115180    -0.014548520     0.445059850 
C3 C     0.674466370     0.113759710     0.400259690 
C4 C     0.417561360     0.301384810     0.438244990 
C5 C     0.331485170     0.351584750     0.516273290 
C6 C     0.316445200     0.322680580     0.725301240 
C7 C     0.391677520     0.242557650     0.845220700 
C8 C     0.553857670     0.112834270     0.880516580 
C9 C     0.566430860     0.140476480     0.687650650 
C10 C     0.658760130     0.086567470     0.603724690 
C11 C     0.582398260     0.168403450     0.479497420 
C12 C     0.403070810     0.273040360     0.642264760 
H1 H     1.020201140    -0.188485230     0.607596450 
H2 H     0.906450020    -0.059849440     0.386873690 
H3 H     0.619803750     0.173635290     0.305026340 
H4 H     0.362763840     0.361275630     0.342920650 
H5 H     0.206692300     0.452321030     0.484528560 
H6 H     0.191596340     0.423436070     0.693575700 
H7 H     0.329018770     0.277267110     0.911615880 
H8 H     0.616300040     0.047324020     0.974677210 
N3 N     0.043410110     0.757208860     0.906939620 
N4 N     0.342077540     0.544637640     1.050846370 
C13 C     0.226489160     0.649136570     0.935545860 
C14 C    -0.017145640     0.760289080     0.984015790 
C15 C     0.097559120     0.657398630     1.095804260 
C16 C     0.036101560     0.657696050     1.181800070 
C17 C     0.294987800     0.537489540     1.136300610 
H9 H    -0.112062200     0.751706080     1.143059500 
H10 H    -0.013721940     0.595288300     1.105977670 
H11 H     0.190543370     0.623075640     1.365613640 
H12 H    -0.164199200     0.851828170     0.948384350 
H13 H    -0.045983310     0.835660920     0.823376020 
H14 H     0.477363660     0.463239780     1.076392340 
O1 O     0.277732500     0.647601260     0.866725390 
O2 O     0.413235680     0.437910490     1.234504040 

#END
data_-199.141_thym_phenan_15_1001468 
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 19.712
_cell_length_b 6.9487
_cell_length_c 26.2407
_cell_angle_alpha 90.0
_cell_angle_beta 56.7789
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.329351540     1.046047550     0.481641370 
N2 N     0.169663450     0.956060740     0.526578310 
C1 C     0.405478730     1.089502410     0.460727400 
C2 C     0.433280710     1.145031080     0.497842900 
C3 C     0.377967050     1.154840060     0.559774960 
C4 C     0.235504840     1.117189030     0.648025780 
C5 C     0.156985730     1.073037570     0.670119940 
C6 C     0.051165710     0.970834440     0.651728070 
C7 C     0.031124660     0.918439210     0.611006740 
C8 C     0.093133050     0.913456420     0.548622690 
C9 C     0.190137360     1.007668870     0.566053820 
C10 C     0.274458640     1.055199970     0.542325760 
C11 C     0.295984930     1.109579020     0.583957770 
C12 C     0.132312870     1.017442660     0.630011950 
H1 H     0.447871450     1.080473590     0.411622160 
H2 H     0.496737120     1.178812600     0.477624630 
H3 H     0.396356490     1.196771320     0.590335380 
H4 H     0.253861970     1.159214510     0.678591120 
H5 H     0.111436700     1.079069720     0.718662290 
H6 H     0.005578660     0.976864390     0.700278310 
H7 H    -0.030553990     0.881649860     0.626006000 
H8 H     0.079026980     0.872592030     0.515413020 
N3 N     0.181880900     0.451078910     0.122631070 
N4 N     0.103912800     0.426956540     0.227370610 
C13 C     0.104479640     0.462068620     0.175177400 
C14 C     0.250536560     0.410289240     0.122357200 
C15 C     0.248697620     0.376700770     0.173716710 
C16 C     0.322223810     0.331894860     0.174926200 
C17 C     0.169981110     0.384220450     0.232160480 
H9 H     0.376990500     0.329239320     0.129010570 
H10 H     0.330159100     0.438706260     0.201849570 
H11 H     0.315772800     0.192481280     0.196461150 
H12 H     0.306419190     0.406925150     0.077669680 
H13 H     0.185152760     0.475996780     0.083490040 
H14 H     0.048887790     0.433098820     0.267012400 
O1 O     0.044642860     0.498326630     0.174831450 
O2 O     0.159598360     0.356869820     0.281711390 

#END
data_-199.116_thym_phenan_14_543020 
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 3.9721
_cell_length_b 17.8646
_cell_length_c 20.9963
_cell_angle_alpha 90.0
_cell_angle_beta 87.1467
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.262813090     0.487188460     0.221940830 
N2 N     0.198226880     0.640925550     0.216899980 
C1 C     0.291957160     0.413639130     0.223818570 
C2 C     0.172464250     0.365053690     0.177208180 
C3 C     0.015438280     0.395810710     0.126448570 
C4 C    -0.182147810     0.509590440     0.071048010 
C5 C    -0.214053960     0.585172910     0.068582070 
C6 C    -0.116963170     0.710419570     0.116161840 
C7 C     0.009771480     0.752221190     0.164522180 
C8 C     0.165682670     0.714348870     0.213955090 
C9 C     0.074991180     0.599256900     0.169737160 
C10 C     0.109071330     0.518076140     0.172400240 
C11 C    -0.020877700     0.474203200     0.122679150 
C12 C    -0.087220810     0.631766170     0.117528000 
H1 H     0.417163600     0.390869660     0.264447720 
H2 H     0.204812930     0.305094930     0.181720070 
H3 H    -0.080880610     0.360770860     0.089252040 
H4 H    -0.278651760     0.474570210     0.033868210 
H5 H    -0.336425030     0.611677570     0.029394600 
H6 H    -0.239375880     0.736959680     0.076978650 
H7 H    -0.008409370     0.812739080     0.165073010 
H8 H     0.268039400     0.745973730     0.252805020 
N3 N    -0.470744650     0.546293080     0.337931600 
N4 N    -0.194832000     0.511130040     0.427229100 
C13 C    -0.301096660     0.489469130     0.368151340 
C14 C    -0.527937480     0.616360400     0.363805000 
C15 C    -0.422606520     0.636328650     0.421468730 
C16 C    -0.480659750     0.712026030     0.450875490 
C17 C    -0.239550160     0.580719720     0.457863640 
H9 H    -0.617201510     0.748662260     0.419494140 
H10 H    -0.624771840     0.707372560     0.496445950 
H11 H    -0.241317630     0.738622170     0.461032340 
H12 H    -0.664081920     0.654512960     0.334317370 
H13 H    -0.553206160     0.532905870     0.294739690 
H14 H    -0.069419990     0.471729720     0.451299010 
O1 O    -0.252895220     0.428094890     0.344965830 
O2 O    -0.130704210     0.591200060     0.510205930 

#END
data_-199.108_thym_phenan_2_922396 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.5224
_cell_length_b 12.875
_cell_length_c 12.9027
_cell_angle_alpha 132.8349
_cell_angle_beta 61.454
_cell_angle_gamma 99.5711
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.294116910     0.505643800     0.369218520 
N2 N     0.494310470     0.241813960     0.222510930 
C1 C     0.197544660     0.632210430     0.440818430 
C2 C     0.071830890     0.748763510     0.611433670 
C3 C     0.047580990     0.730249110     0.710270480 
C4 C     0.128897750     0.570568340     0.734847110 
C5 C     0.227238000     0.440833970     0.662723400 
C6 C     0.457133020     0.190295570     0.410030010 
C7 C     0.575970400     0.084329000     0.241958590 
C8 C     0.589153010     0.116168110     0.153855490 
C9 C     0.377237650     0.346731490     0.387345250 
C10 C     0.271512630     0.486043100     0.464816010 
C11 C     0.148159250     0.596553420     0.638535290 
C12 C     0.353254330     0.326129080     0.488173090 
H1 H     0.219503420     0.643826160     0.359764370 
H2 H    -0.003066840     0.849885300     0.662130380 
H3 H    -0.047592230     0.816796010     0.842502810 
H4 H     0.033655090     0.657047940     0.867057470 
H5 H     0.212099580     0.421718840     0.736205920 
H6 H     0.442025800     0.171111810     0.483472460 
H7 H     0.658000590    -0.021282080     0.177694110 
H8 H     0.681943090     0.034433180     0.020885090 
N3 N     0.390815060     0.753932520     1.015706550 
N4 N     0.148864650     0.896874820     1.289714380 
C13 C     0.192149080     0.845810700     1.142786840 
C14 C     0.529751790     0.717759020     1.033601040 
C15 C     0.484629080     0.768794450     1.177852810 
C16 C     0.632178610     0.731456400     1.201241660 
C17 C     0.278470210     0.866949710     1.321170120 
H9 H     0.779559690     0.657469770     1.086627000 
H10 H     0.665044070     0.830100500     1.292014070 
H11 H     0.563544010     0.679877230     1.247546980 
H12 H     0.678631190     0.644850420     0.922828370 
H13 H     0.429111750     0.714317770     0.906323830 
H14 H     0.005751050     0.964346090     1.386487790 
O1 O     0.071623240     0.876952310     1.125573850 
O2 O     0.217518690     0.920641380     1.457993460 

#END
data_-199.055_thym_phenan_14_232999 
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 4.0146
_cell_length_b 19.1778
_cell_length_c 19.4209
_cell_angle_alpha 90.0
_cell_angle_beta 93.5718
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.189588820     0.786234630     0.599184570 
N2 N    -0.420076130     0.730807190     0.473932690 
C1 C    -0.077895530     0.813243440     0.658724500 
C2 C     0.107111320     0.875527720     0.665209040 
C3 C     0.176506140     0.910649420     0.606011010 
C4 C     0.125996450     0.917618380     0.477847300 
C5 C     0.012821530     0.890353200     0.416263570 
C6 C    -0.294949760     0.797189240     0.349690960 
C7 C    -0.473303300     0.735931300     0.349779080 
C8 C    -0.528779920     0.704832010     0.413734320 
C9 C    -0.244778200     0.790902270     0.474566450 
C10 C    -0.123047210     0.820168970     0.540704390 
C11 C     0.061680630     0.883501730     0.541327410 
C12 C    -0.174404520     0.826677090     0.412954570 
H1 H    -0.136461650     0.784410600     0.704651970 
H2 H     0.191284730     0.894775960     0.715789430 
H3 H     0.318039580     0.958899660     0.608247500 
H4 H     0.267663460     0.965840970     0.480062870 
H5 H     0.062269080     0.916384080     0.368356970 
H6 H    -0.245529950     0.823201460     0.301756060 
H7 H    -0.569829980     0.711755870     0.302206490 
H8 H    -0.668896110     0.656383960     0.415348090 
N3 N     0.392683610     0.370189110     0.428145720 
N4 N     0.206431590     0.483818780     0.420633160 
C13 C     0.229355790     0.423815100     0.460345280 
C14 C     0.517445250     0.375874010     0.363822330 
C15 C     0.492250560     0.434778980     0.325933080 
C16 C     0.625392250     0.442610820     0.255895810 
C17 C     0.324451930     0.495111190     0.354841350 
H9 H     0.745896910     0.394731790     0.239912610 
H10 H     0.424931950     0.455744290     0.217382330 
H11 H     0.806341750     0.485192000     0.255554110 
H12 H     0.638219510     0.329392540     0.345780430 
H13 H     0.414595890     0.325398840     0.455228330 
H14 H     0.089545990     0.524589180     0.441770420 
O1 O     0.120377990     0.418143370     0.516832440 
O2 O     0.284645160     0.551201340     0.326384750 

#END
data_-198.988_thym_phenan_15_1702914 
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 25.7303
_cell_length_b 7.0352
_cell_length_c 19.5699
_cell_angle_alpha 90.0
_cell_angle_beta 57.0421
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.232552340     0.461791160     0.584899820 
N2 N     0.279616420     0.533850330     0.422640480 
C1 C     0.210608100     0.426652390     0.662259810 
C2 C     0.246354620     0.353669080     0.690850890 
C3 C     0.308000100     0.316417370     0.634994390 
C4 C     0.397082610     0.316021370     0.490601470 
C5 C     0.420218200     0.351360630     0.410820960 
C6 C     0.404299080     0.463742480     0.302935750 
C7 C     0.364873950     0.535115150     0.282220410 
C8 C     0.302665610     0.567631690     0.344883800 
C9 C     0.317816530     0.463827220     0.443786090 
C10 C     0.292964570     0.425762770     0.529465530 
C11 C     0.333252560     0.351963970     0.551699170 
C12 C     0.381482400     0.425729440     0.385394650 
H1 H     0.161761600     0.457463140     0.705054410 
H2 H     0.225338070     0.328095440     0.755314650 
H3 H     0.337527480     0.260185880     0.653947550 
H4 H     0.426610020     0.259696580     0.509525260 
H5 H     0.468572890     0.323858170     0.364810280 
H6 H     0.452661200     0.436239730     0.256887070 
H7 H     0.380744450     0.566060730     0.219532480 
H8 H     0.270467090     0.623936790     0.330270020 
N3 N     0.129297340     0.599616360     0.568075180 
N4 N     0.022996360     0.630275080     0.646438820 
C13 C     0.075810600     0.585309310     0.645454690 
C14 C     0.129853030     0.652189300     0.499804400 
C15 C     0.077875780     0.695256100     0.502043210 
C16 C     0.076951000     0.752966260     0.428943140 
C17 C     0.018418130     0.685313160     0.580782530 
H9 H     0.123641360     0.756291610     0.374135990 
H10 H     0.048820860     0.654552850     0.418948510 
H11 H     0.056045890     0.893494530     0.437830850 
H12 H     0.175299620     0.656661310     0.443883350 
H13 H     0.168913630     0.567803870     0.564501320 
H14 H    -0.017340240     0.622208690     0.701468900 
O1 O     0.075915680     0.538674660     0.704945750 
O2 O    -0.031763080     0.720323100     0.591503990 

#END
data_-198.860_thym_phenan_14_589085 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 17.6418
_cell_length_b 4.2796
_cell_length_c 19.7752
_cell_angle_alpha 90.0
_cell_angle_beta 94.8218
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.801019210     0.315376700     0.910860990 
N2 N     0.742494380     0.210440850     0.778917900 
C1 C     0.829558810     0.367243160     0.973700990 
C2 C     0.893374080     0.557502550     0.990988890 
C3 C     0.928385140     0.698756880     0.939416090 
C4 C     0.933616290     0.789554250     0.815611490 
C5 C     0.904867670     0.737854250     0.750738400 
C6 C     0.808652000     0.483804630     0.669402040 
C7 C     0.745990930     0.293182040     0.658707250 
C8 C     0.715075030     0.162024890     0.715622570 
C9 C     0.803962260     0.397080230     0.790111250 
C10 C     0.834870410     0.452477030     0.859782630 
C11 C     0.899651460     0.649192350     0.871535410 
C12 C     0.839692590     0.541524300     0.736304650 
H1 H     0.800751480     0.252764550     1.013432060 
H2 H     0.913849120     0.590046470     1.043723020 
H3 H     0.977727710     0.847736340     0.950086160 
H4 H     0.982978060     0.938379850     0.826259630 
H5 H     0.930808080     0.844635810     0.708585470 
H6 H     0.834581860     0.590528580     0.627218840 
H7 H     0.720591140     0.243570120     0.608045240 
H8 H     0.665558780     0.010400550     0.708671850 
N3 N     0.656151430     0.030928990    -0.086557660 
N4 N     0.575420370    -0.280149840    -0.030080930 
C13 C     0.649016470    -0.170255280    -0.032331440 
C14 C     0.596775750     0.111874040    -0.133068970 
C15 C     0.525502510     0.001987970    -0.130018560 
C16 C     0.459764910     0.085657300    -0.179759310 
C17 C     0.511100580    -0.212767270    -0.074650440 
H9 H     0.477082160     0.247304360    -0.218309620 
H10 H     0.435641310    -0.123293790    -0.205072810 
H11 H     0.414002370     0.193438480    -0.153910870 
H12 H     0.611506290     0.271270120    -0.172458650 
H13 H     0.708911100     0.116318390    -0.090219500 
H14 H     0.567083640    -0.427811220     0.008569490 
O1 O     0.701645470    -0.239966700     0.008134520 
O2 O     0.449817520    -0.328758100    -0.065863410 

#END
data_-198.801_thym_phenan_14_202606 
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 5.6223
_cell_length_b 11.7394
_cell_length_c 23.4287
_cell_angle_alpha 90.0
_cell_angle_beta 79.8108
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.381922760     0.298054690     0.635690060 
N2 N     0.024427540     0.413947030     0.592681650 
C1 C     0.552282300     0.243251220     0.656745250 
C2 C     0.599961160     0.258749220     0.713243500 
C3 C     0.460967070     0.335641970     0.748916890 
C4 C     0.126344820     0.477229660     0.763074700 
C5 C    -0.049346180     0.534251370     0.741923340 
C6 C    -0.270492620     0.572871150     0.660885110 
C7 C    -0.300316480     0.550620380     0.604925870 
C8 C    -0.147000530     0.469919990     0.572622580 
C9 C     0.055553010     0.434977900     0.647532460 
C10 C     0.244337170     0.373788360     0.670242510 
C11 C     0.277026050     0.396003430     0.728051550 
C12 C    -0.089294740     0.514823210     0.683963480 
H1 H     0.659287180     0.182995840     0.627617630 
H2 H     0.742896090     0.210868140     0.727755890 
H3 H     0.490435880     0.350613340     0.792845640 
H4 H     0.155850790     0.492267160     0.806987330 
H5 H    -0.162882580     0.595672840     0.768616630 
H6 H    -0.384092990     0.634326570     0.687564550 
H7 H    -0.437578610     0.593534950     0.585741700 
H8 H    -0.166473830     0.450667580     0.528274390 
N3 N     0.369138630     0.297091490     1.028272150 
N4 N     0.265906720     0.434049620     0.966472540 
C13 C     0.203345440     0.380253230     1.019630630 
C14 C     0.572878910     0.270723080     0.988422540 
C15 C     0.630468910     0.324068440     0.936849160 
C16 C     0.850596830     0.297412540     0.892639260 
C17 C     0.468231620     0.413883050     0.922949210 
H9 H     0.957825900     0.229924360     0.907760560 
H10 H     0.800013810     0.270568550     0.851723910 
H11 H     0.964251060     0.372964750     0.882945170 
H12 H     0.684282520     0.203757830     1.001579980 
H13 H     0.330448360     0.255553330     1.066453690 
H14 H     0.150954720     0.495563460     0.957994020 
O1 O     0.024799330     0.402511220     1.054939900 
O2 O     0.498273300     0.468653710     0.878229340 

#END
data_-198.680_thym_phenan_2_461170 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.2946
_cell_length_b 14.0371
_cell_length_c 17.3708
_cell_angle_alpha 31.6605
_cell_angle_beta 109.251
_cell_angle_gamma 126.8578
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.389831590     0.257525870     1.056170820 
N2 N    -0.378963220     0.638290460     0.782764700 
C1 C    -0.393869290     0.076422160     1.187082240 
C2 C    -0.304637870     0.042473830     1.287717430 
C3 C    -0.207014590     0.207665030     1.247772680 
C4 C    -0.099759000     0.581974770     1.060721280 
C5 C    -0.094314470     0.769242900     0.926259040 
C6 C    -0.184620500     0.986968530     0.688192310 
C7 C    -0.277240500     1.001398290     0.599161090 
C8 C    -0.372647820     0.821171300     0.652315990 
C9 C    -0.288688260     0.622003400     0.871219630 
C10 C    -0.294411090     0.420952560     1.015584800 
C11 C    -0.199232000     0.403922490     1.108735410 
C12 C    -0.187994360     0.794230970     0.828477150 
H1 H    -0.472074400    -0.051388670     1.215775650 
H2 H    -0.313619140    -0.110476890     1.393544630 
H3 H    -0.135943800     0.189474350     1.321465240 
H4 H    -0.028570080     0.563913540     1.134322480 
H5 H    -0.018762890     0.903568300     0.890430640 
H6 H    -0.109048770     1.121392930     0.652289660 
H7 H    -0.277759970     1.146797840     0.490761700 
H8 H    -0.447008760     0.828077870     0.584270810 
N3 N     0.478681640     0.332944070     0.837105170 
N4 N     0.517392790     0.430422580     0.647576760 
C13 C     0.605215960     0.397175960     0.746504150 
C14 C     0.287421120     0.305789090     0.829345430 
C15 C     0.204739020     0.339239510     0.732042600 
C16 C    -0.002746540     0.310990040     0.720938600 
C17 C     0.324642160     0.407428510     0.630553030 
H9 H    -0.077972720     0.259065290     0.802065540 
H10 H     0.034119780     0.476508730     0.596763250 
H11 H    -0.125796610     0.176946750     0.752357880 
H12 H     0.207615880     0.255127190     0.907568460 
H13 H     0.536823680     0.307226110     0.910791430 
H14 H     0.603335260     0.477394810     0.578896800 
O1 O     0.773162000     0.420835720     0.754203400 
O2 O     0.268845130     0.442987460     0.537760820 

#END
data_-198.638_thym_phenan_14_372290 
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 11.8229
_cell_length_b 22.5236
_cell_length_c 7.1536
_cell_angle_alpha 90.0
_cell_angle_beta 51.0966
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.767968550     0.264946010     1.001450970 
N2 N     1.036131600     0.217215980     0.809243580 
C1 C     0.640293200     0.288306490     1.093195120 
C2 C     0.610899380     0.349653750     1.125799310 
C3 C     0.721674700     0.387834000     1.058158700 
C4 C     0.979471460     0.402087550     0.885656170 
C5 C     1.111298720     0.378622540     0.791261450 
C6 C     1.270417900     0.290152070     0.664997480 
C7 C     1.286225330     0.229447680     0.641787020 
C8 C     1.164823110     0.194945590     0.717202340 
C9 C     1.019174840     0.276721170     0.832956380 
C10 C     0.877570550     0.301925640     0.934466100 
C11 C     0.859789680     0.364640150     0.959401440 
C12 C     1.134612060     0.315720630     0.762515760 
H1 H     0.554779930     0.257105900     1.145000070 
H2 H     0.503393840     0.365840670     1.202362030 
H3 H     0.704583880     0.435497820     1.079456720 
H4 H     0.962398750     0.449743690     0.907052620 
H5 H     1.201533370     0.407171270     0.735766850 
H6 H     1.360708850     0.318687390     0.609482860 
H7 H     1.388877220     0.208233490     0.567662310 
H8 H     1.174184920     0.146854030     0.701009450 
N3 N     0.837994070     0.381751920     0.481880340 
N4 N     0.819055360     0.481829690     0.564706120 
C13 C     0.907522100     0.432091070     0.477479040 
C14 C     0.696707520     0.381218320     0.564266520 
C15 C     0.612281660     0.430150770     0.648756160 
C16 C     0.458400120     0.431020000     0.739414390 
C17 C     0.674419070     0.486136100     0.652446940 
H9 H     0.424278500     0.387146190     0.726987010 
H10 H     0.384313590     0.445640410     0.926597980 
H11 H     0.446093490     0.462469520     0.636861810 
H12 H     0.658102670     0.338443300     0.556060750 
H13 H     0.898434450     0.344416150     0.420192540 
H14 H     0.864567130     0.519804720     0.565308410 
O1 O     1.031636910     0.431972660     0.405007200 
O2 O     0.610748090     0.533386600     0.723488920 

#END
data_-198.602_thym_phenan_14_115677 
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 23.1444
_cell_length_b 14.8595
_cell_length_c 24.992
_cell_angle_alpha 90.0
_cell_angle_beta 169.9377
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.750265110     0.449094310     0.647722920 
N2 N     0.535314740     0.365739120     0.359322130 
C1 C     0.854505480     0.489575990     0.786645910 
C2 C     1.032814760     0.570965240     0.949558250 
C3 C     1.103473250     0.611111350     0.965714420 
C4 C     1.062546450     0.608430980     0.829066970 
C5 C     0.957010400     0.567431180     0.687403130 
C6 C     0.663813200     0.440490490     0.375723110 
C7 C     0.491528270     0.361033800     0.223293780 
C8 C     0.434011250     0.326539240     0.222489270 
C9 C     0.704602100     0.443753110     0.509662500 
C10 C     0.818128850     0.487766520     0.661971690 
C11 C     0.996525810     0.569979520     0.820367150 
C12 C     0.776364720     0.484527100     0.524912380 
H1 H     0.795117070     0.456373760     0.770064590 
H2 H     1.111022930     0.600560520     1.058419240 
H3 H     1.240043720     0.673906080     1.088348270 
H4 H     1.199253010     0.671188700     0.951809130 
H5 H     1.007715650     0.596818120     0.694750360 
H6 H     0.714494490     0.469850770     0.383027750 
H7 H     0.401211580     0.325323080     0.106077930 
H8 H     0.298570110     0.263839550     0.103869360 
N3 N     0.593536760     0.739375790     0.165837350 
N4 N     0.826017940     0.599803980     0.363368750 
C13 C     0.733511280     0.663429890     0.316657040 
C14 C     0.551848980     0.750425200     0.073462650 
C15 C     0.643946020     0.687657520     0.121428740 
C16 C     0.601800840     0.697639830     0.023679350 
C17 C     0.794747510     0.604274350     0.278851570 
H9 H     0.486106440     0.761839060    -0.091880400 
H10 H     0.840576120     0.693555700     0.221015590 
H11 H     0.449513280     0.643218010    -0.131286540 
H12 H     0.438848580     0.813470940    -0.041389800 
H13 H     0.522886050     0.787595190     0.127391920 
H14 H     0.929386590     0.543005530     0.472433460 
O1 O     0.769280830     0.654577210     0.397092380 
O2 O     0.888642860     0.542355850     0.336563410 

#END
data_-198.593_thym_phenan_2_717740 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.1355
_cell_length_b 16.4299
_cell_length_c 7.1128
_cell_angle_alpha 72.2313
_cell_angle_beta 110.7542
_cell_angle_gamma 58.7719
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.447450790     0.842237280     0.470986390 
N2 N     0.316518770     0.739600660     0.594814480 
C1 C     0.508174880     0.892395270     0.410213790 
C2 C     0.384121220     1.017450670     0.245885310 
C3 C     0.187300770     1.092467490     0.141650400 
C4 C    -0.086857510     1.115760520     0.099223100 
C5 C    -0.151262380     1.065304690     0.159999150 
C6 C    -0.080667950     0.882421490     0.394904470 
C7 C     0.054388780     0.758966090     0.557706700 
C8 C     0.252086440     0.691635260     0.652459380 
C9 C     0.185500490     0.860648270     0.435288080 
C10 C     0.254631970     0.914847160     0.369884010 
C11 C     0.116461230     1.042421440     0.201746810 
C12 C    -0.017755410     0.937229710     0.328558520 
H1 H     0.664396240     0.830981600     0.495377860 
H2 H     0.443830440     1.052621480     0.204040750 
H3 H     0.085645370     1.189501450     0.014015200 
H4 H    -0.188561850     1.212781090    -0.028512330 
H5 H    -0.305351400     1.121238990     0.081810180 
H6 H    -0.234785680     0.938327870     0.316728010 
H7 H     0.011502120     0.713709290     0.612954030 
H8 H     0.361992670     0.593900610     0.781439150 
N3 N     0.408360980     0.442340280     0.585142870 
N4 N     0.185440350     0.479816600     0.235213370 
C13 C     0.308965850     0.495398910     0.328039480 
C14 C     0.386404100     0.381241870     0.731701620 
C15 C     0.265137940     0.367164000     0.637559730 
C16 C     0.238131090     0.301209470     0.791914870 
C17 C     0.152368030     0.419433690     0.367396900 
H9 H     0.329721720     0.265892420     0.989465230 
H10 H     0.082855710     0.360426470     0.713973150 
H11 H     0.277238980     0.226421300     0.787512240 
H12 H     0.474174590     0.345006580     0.929180490 
H13 H     0.499863230     0.451652920     0.660708040 
H14 H     0.109441030     0.516764100     0.048466740 
O1 O     0.329275510     0.549007870     0.201218820 
O2 O     0.038263400     0.413475550     0.258284190 

#END
data_-198.465_thym_phenan_2_295198 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 17.8455
_cell_length_b 14.6363
_cell_length_c 8.7101
_cell_angle_alpha 106.8774
_cell_angle_beta 135.7079
_cell_angle_gamma 111.836
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.465223630     0.210889980     0.598799140 
N2 N     0.697543190     0.300562770     0.754409580 
C1 C     0.354666190     0.167693000     0.525947960 
C2 C     0.340231490     0.121742410     0.633672940 
C3 C     0.447683630     0.121650010     0.826948390 
C4 C     0.682906620     0.169226800     1.110424950 
C5 C     0.797046370     0.213223920     1.186756280 
C6 C     0.922966270     0.305011450     1.145076400 
C7 C     0.925266900     0.347542600     1.025483780 
C8 C     0.809109260     0.343124610     0.830380130 
C9 C     0.693994420     0.258581220     0.870271090 
C10 C     0.571307520     0.211216060     0.788077310 
C11 C     0.567645200     0.166985440     0.910266960 
C12 C     0.805664730     0.258799500     1.069565420 
H1 H     0.271418280     0.168927180     0.373004130 
H2 H     0.246434850     0.087585720     0.564536220 
H3 H     0.441737700     0.087327370     0.916472910 
H4 H     0.676895180     0.134809450     1.199754110 
H5 H     0.883980730     0.214672960     1.338295060 
H6 H     1.009933700     0.306462080     1.296603660 
H7 H     1.013578950     0.383711320     1.078407140 
H8 H     0.808050510     0.376082560     0.732471980 
N3 N     0.647258410     0.483677380    -0.213705380 
N4 N     0.847973940     0.777102820     0.214500130 
C13 C     0.750215710     0.634162580     0.094567590 
C14 C     0.642274930     0.476829890    -0.382547310 
C15 C     0.738364830     0.617500200    -0.261686160 
C16 C     0.735939300     0.614332830    -0.438941210 
C17 C     0.852689020     0.784374210     0.063575030 
H9 H     0.647515010     0.484351330    -0.675696590 
H10 H     0.661158130     0.621468110    -0.590401570 
H11 H     0.900202620     0.739123180    -0.182838120 
H12 H     0.555317230     0.349709910    -0.620425360 
H13 H     0.573487510     0.376085160    -0.311045750 
H14 H     0.925560330     0.890402450     0.439020730 
O1 O     0.753166060     0.638372260     0.239931450 
O2 O     0.946035220     0.920897430     0.201395930 

#END
data_-198.402_thym_phenan_14_443158 
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 9.1906
_cell_length_b 9.1456
_cell_length_c 20.6032
_cell_angle_alpha 90.0
_cell_angle_beta 61.0747
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.411064040     0.550859390     0.335165470 
N2 N     0.277302880     0.279494500     0.390861100 
C1 C     0.476507700     0.680088820     0.308402520 
C2 C     0.647012620     0.712400150     0.277382050 
C3 C     0.752557910     0.602949420     0.274630770 
C4 C     0.790989320     0.344824650     0.301439730 
C5 C     0.725223390     0.211423860     0.328853630 
C6 C     0.478798540     0.047654630     0.388662520 
C7 C     0.310138660     0.029010820     0.417656890 
C8 C     0.214870430     0.149295880     0.417332130 
C9 C     0.442639760     0.299236980     0.362239450 
C10 C     0.513273140     0.442532110     0.332834020 
C11 C     0.687526450     0.463248620     0.302682180 
C12 C     0.550425360     0.185145240     0.359797320 
H1 H     0.390238620     0.764500260     0.311273340 
H2 H     0.692442410     0.821055120     0.256403730 
H3 H     0.885014640     0.622284460     0.251223630 
H4 H     0.923416930     0.364141800     0.278078870 
H5 H     0.804101920     0.122152180     0.327791860 
H6 H     0.557638160    -0.041674050     0.387621540 
H7 H     0.250757400    -0.075001020     0.440304290 
H8 H     0.081264950     0.137699280     0.439911650 
N3 N     1.004135020     0.529003510     0.580639890 
N4 N     1.288897590     0.529092020     0.531897650 
C13 C     1.149920260     0.609826620     0.544815190 
C14 C     0.998177880     0.384550550     0.600949760 
C15 C     1.135039810     0.307796740     0.587792770 
C16 C     1.132656800     0.150743440     0.609211310 
C17 C     1.296614950     0.382153470     0.550225220 
H9 H     1.006222050     0.107319080     0.636972880 
H10 H     1.208270490     0.083608790     0.560389160 
H11 H     1.185964230     0.138602990     0.646221960 
H12 H     0.874955060     0.336793840     0.628468500 
H13 H     0.899705570     0.583523090     0.591068420 
H14 H     1.398618980     0.582968080     0.505911490 
O1 O     1.153566790     0.736622770     0.527150270 
O2 O     1.429309970     0.326274200     0.535021770 

#END
data_-198.369_thym_phenan_61_521245 
loop_
_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 7.0995
_cell_length_b 18.9762
_cell_length_c 22.3649
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.156646230     0.997425810     0.274520290 
N2 N     1.072664740     0.864430980     0.232147870 
C1 C     1.196921590     1.061234910     0.294209660 
C2 C     1.223740600     1.120140960     0.256883910 
C3 C     1.207091910     1.110956730     0.196090590 
C4 C     1.145153780     1.030620870     0.110384940 
C5 C     1.103952790     0.965228180     0.089547410 
C6 C     1.035377000     0.838779000     0.109378450 
C7 C     1.012274150     0.785205940     0.150176970 
C8 C     1.032623100     0.801099530     0.211332030 
C9 C     1.095657300     0.917469470     0.192583850 
C10 C     1.140016680     0.987696340     0.214957110 
C11 C     1.164230670     1.043562570     0.173232470 
C12 C     1.078248490     0.907249130     0.129802320 
H1 H     1.209181650     1.066967540     0.342436060 
H2 H     1.256585390     1.171114470     0.276065400 
H3 H     1.226337650     1.154698240     0.165428530 
H4 H     1.164493590     1.074335090     0.079713220 
H5 H     1.089705690     0.955714190     0.041923840 
H6 H     1.021130140     0.829231650     0.061746620 
H7 H     0.979253530     0.731963460     0.136153210 
H8 H     1.015174240     0.759775020     0.244569940 
N3 N     0.918975060     0.091026930     0.623739280 
N4 N     0.980767940     0.089675800     0.522541360 
C13 C     0.943887450     0.049753720     0.573052720 
C14 C     0.930093200     0.163570410     0.623890140 
C15 C     0.966353990     0.201478270     0.574203580 
C16 C     0.979232670     0.280344540     0.572902610 
C17 C     0.995000240     0.163413750     0.517791770 
H9 H     0.954676740     0.302843280     0.617155990 
H10 H     1.117882490     0.297301190     0.557216420 
H11 H     0.876246130     0.302469890     0.541784380 
H12 H     0.907312260     0.188129910     0.667016410 
H13 H     0.892046520     0.064077970     0.661637140 
H14 H     0.999990900     0.062120690     0.484285940 
O1 O     0.934066300    -0.013954960     0.573511910 
O2 O     1.028490290     0.190871890     0.469862600 

#END
data_-198.251_thym_phenan_15_130076 
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 46.8912
_cell_length_b 12.9224
_cell_length_c 14.4689
_cell_angle_alpha 90.0
_cell_angle_beta 20.306
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.382173480     1.245467860     0.562136260 
N2 N     0.314928390     1.231100120     0.941242340 
C1 C     0.414474590     1.251314700     0.380454210 
C2 C     0.443828530     1.165412700     0.241290200 
C3 C     0.438680230     1.069227480     0.297299740 
C4 C     0.397562400     0.961669370     0.557212930 
C5 C     0.364537800     0.954605600     0.743507710 
C6 C     0.301127020     1.039840750     1.072963920 
C7 C     0.274491830     1.129237680     1.195992620 
C8 C     0.282930620     1.223212850     1.122016540 
C9 C     0.341290200     1.143953980     0.819056440 
C10 C     0.376804310     1.151539760     0.618856550 
C11 C     0.404573350     1.059663440     0.490176560 
C12 C     0.335690630     1.044942820     0.878629110 
H1 H     0.417752580     1.328259220     0.340265450 
H2 H     0.469672260     1.175764870     0.094346400 
H3 H     0.460402090     1.000586880     0.195619520 
H4 H     0.419317800     0.893031640     0.455477750 
H5 H     0.359389910     0.880230200     0.793469630 
H6 H     0.295971140     0.965467010     1.122994780 
H7 H     0.247617720     1.128324410     1.346188230 
H8 H     0.262417750     1.295080620     1.215957350 
N3 N     0.370196950     0.427600700     0.730214130 
N4 N     0.446462010     0.557701720     0.565737690 
C13 C     0.422102620     0.455136290     0.644598140 
C14 C     0.345463210     0.494743700     0.736746330 
C15 C     0.369829110     0.594415820     0.659286960 
C16 C     0.344068920     0.669287170     0.663882000 
C17 C     0.425015670     0.632296940     0.564327090 
H9 H     0.303559930     0.632511230     0.736602870 
H10 H     0.312026720     0.735553000     0.791428690 
H11 H     0.397622620     0.700277790     0.464841760 
H12 H     0.304868650     0.461526450     0.808733470 
H13 H     0.350817310     0.353502270     0.789975570 
H14 H     0.484457900     0.581789480     0.501268990 
O1 O     0.443289010     0.395475260     0.640188630 
O2 O     0.451635500     0.719969050     0.488721400 

#END
data_-198.171_thym_phenan_2_70566 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.0702
_cell_length_b 7.0116
_cell_length_c 22.179
_cell_angle_alpha 62.4333
_cell_angle_beta 136.3676
_cell_angle_gamma 90.4915
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.665037990     0.525513000     0.379880090 
N2 N     0.603640100     0.762330820     0.217430430 
C1 C     0.694707510     0.414059440     0.457640050 
C2 C     0.728692610     0.506382600     0.509003650 
C3 C     0.731267710     0.726305400     0.476469220 
C4 C     0.701340500     1.080766090     0.356231180 
C5 C     0.671275560     1.197142980     0.276404180 
C6 C     0.605820970     1.210817380     0.144095760 
C7 C     0.574110360     1.102745280     0.099908190 
C8 C     0.574570650     0.877290410     0.139874860 
C9 C     0.634890370     0.866442630     0.261463190 
C10 C     0.667329620     0.741385550     0.347250420 
C11 C     0.700258940     0.851224140     0.393614680 
C12 C     0.637455590     1.093874440     0.227162110 
H1 H     0.691810640     0.240671630     0.481702680 
H2 H     0.752018900     0.405182720     0.572406290 
H3 H     0.756694930     0.805318760     0.513462490 
H4 H     0.726903780     1.159739560     0.393250420 
H5 H     0.672296290     1.370854300     0.248421660 
H6 H     0.606853810     1.384562600     0.116084530 
H7 H     0.549249770     1.187170940     0.035982920 
H8 H     0.549956060     0.787676670     0.106462730 
N3 N     1.052466060     0.432454640     0.101862960 
N4 N     1.049505200     0.759686140     0.102881980 
C13 C     1.030881600     0.665974780     0.055981580 
C14 C     1.088942420     0.307366230     0.184953890 
C15 C     1.106829980     0.401798010     0.229617420 
C16 C     1.146313530     0.270559700     0.319938470 
C17 C     1.086376190     0.648313380     0.187431670 
H9 H     1.157417640     0.090258580     0.344161060 
H10 H     1.320162760     0.233283030     0.398331410 
H11 H     0.992300490     0.390541100     0.287938090 
H12 H     1.102061050     0.126789680     0.211920460 
H13 H     1.040367810     0.356856100     0.070244040 
H14 H     1.034845050     0.929820850     0.072309210 
O1 O     0.999261220     0.773788110    -0.016863510 
O2 O     1.098945760     0.755088390     0.220044330 

#END
data_-198.113_thym_phenan_15_353874 
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 24.4126
_cell_length_b 13.2915
_cell_length_c 17.3173
_cell_angle_alpha 90.0
_cell_angle_beta 147.3137
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.391560630     0.794877760    -0.790181210 
N2 N     0.348817630     0.736769480    -0.990463220 
C1 C     0.411971700     0.823623400    -0.694689570 
C2 C     0.417727070     0.924808340    -0.664184010 
C3 C     0.401105690     0.998622290    -0.738148980 
C4 C     0.361119710     1.044368530    -0.921556670 
C5 C     0.340152240     1.015805920    -1.019978910 
C6 C     0.313714950     0.879703740    -1.147929750 
C7 C     0.310101120     0.778464230    -1.168550900 
C8 C     0.328350170     0.709960440    -1.086455890 
C9 C     0.352572140     0.835884360    -0.969210040 
C10 C     0.375149390     0.866570200    -0.863445200 
C11 C     0.379094750     0.971038570    -0.841108910 
C12 C     0.335336030     0.911485420    -1.046329040 
H1 H     0.424743210     0.763721050    -0.637876270 
H2 H     0.434860690     0.943129070    -0.584298100 
H3 H     0.404620980     1.077714210    -0.718631070 
H4 H     0.364685790     1.123455130    -0.902010530 
H5 H     0.326625610     1.071628010    -1.080569290 
H6 H     0.300189350     0.935509080    -1.208554750 
H7 H     0.293710250     0.751250540    -1.245645310 
H8 H     0.326001820     0.629492680    -1.100500270 
N3 N     0.094802310     0.922269400     1.779713390 
N4 N     0.055584890     1.059200510     1.657102950 
C13 C     0.056573700     0.955260880     1.664023250 
C14 C     0.128271310     0.985702630     1.877045410 
C15 C     0.126762490     1.086766990     1.868486430 
C16 C     0.162539730     1.157719040     1.972513040 
C17 C     0.087700650     1.130363390     1.750157470 
H9 H     0.189344570     1.116977220     2.055122880 
H10 H     0.224144090     1.205176160     2.024151330 
H11 H     0.101533140     1.208509920     1.917700620 
H12 H     0.155957610     0.948374630     1.961358370 
H13 H     0.097059210     0.846944960     1.789033350 
H14 H     0.028324160     1.087243020     1.574550790 
O1 O     0.027550850     0.898772400     1.579366350 
O2 O     0.082011780     1.219855150     1.729671920 

#END
data_-198.076_thym_phenan_14_557347 
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 3.8916
_cell_length_b 20.9416
_cell_length_c 18.4224
_cell_angle_alpha 90.0
_cell_angle_beta 80.7529
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.016752990     0.279833180     1.012656630 
N2 N    -0.213188140     0.237930170     0.883258250 
C1 C     0.076803090     0.299265750     1.074778870 
C2 C     0.117633110     0.258417150     1.133502470 
C3 C     0.056665090     0.194227580     1.125989670 
C4 C    -0.111331420     0.105247670     1.049318130 
C5 C    -0.208070870     0.084646530     0.985714670 
C6 C    -0.345593370     0.108485990     0.861206780 
C7 C    -0.377119660     0.152894630     0.807631930 
C8 C    -0.307365600     0.217304370     0.821670710 
C9 C    -0.181241950     0.194838900     0.936270360 
C10 C    -0.077539390     0.216965080     1.004601270 
C11 C    -0.043940410     0.171522430     1.060442130 
C12 C    -0.245431960     0.128579290     0.927836190 
H1 H     0.123375670     0.350217470     1.079202140 
H2 H     0.195159610     0.277599560     1.183048840 
H3 H     0.084761400     0.160767780     1.169641940 
H4 H    -0.083457500     0.071785200     1.092968850 
H5 H    -0.258848470     0.034421940     0.977581700 
H6 H    -0.396452230     0.058254700     0.853045970 
H7 H    -0.453431350     0.139236000     0.755767940 
H8 H    -0.330302270     0.253434250     0.780310450 
N3 N     0.958795950     0.378713630     0.921018560 
N4 N     0.789812650     0.483763090     0.914058470 
C13 C     0.766584950     0.428825880     0.956438890 
C14 C     1.150642080     0.383016030     0.851433510 
C15 C     1.169605380     0.436965880     0.811018290 
C16 C     1.375935630     0.443168820     0.735267370 
C17 C     0.976911730     0.493232380     0.842940420 
H9 H     1.509060940     0.398609040     0.717454020 
H10 H     1.207150910     0.456214600     0.695562170 
H11 H     1.570028740     0.481117350     0.733493080 
H12 H     1.286229210     0.339727860     0.831416880 
H13 H     0.948889090     0.337670320     0.949885220 
H14 H     0.654440020     0.521810680     0.937365870 
O1 O     0.598616060     0.424422400     1.017544170 
O2 O     0.971265790     0.544716870     0.812707790 

#END
data_-198.055_thym_phenan_14_367998 
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 8.0042
_cell_length_b 23.475
_cell_length_c 8.4085
_cell_angle_alpha 90.0
_cell_angle_beta 103.5654
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.877773310     0.364264360     0.761957530 
N2 N     0.664321370     0.286025740     0.569076790 
C1 C     0.980693630     0.401234820     0.855025390 
C2 C     1.123267660     0.385879720     0.980656200 
C3 C     1.158134000     0.328881820     1.008712110 
C4 C     1.080703830     0.228028600     0.935222420 
C5 C     0.975717490     0.189559490     0.840448680 
C6 C     0.721234410     0.168773430     0.614076790 
C7 C     0.585692890     0.188847820     0.494922880 
C8 C     0.563196690     0.248202220     0.477730980 
C9 C     0.797814760     0.266888160     0.686426790 
C10 C     0.910521950     0.308200880     0.788286030 
C11 C     1.051174440     0.287997450     0.911932660 
C12 C     0.832359530     0.207809510     0.714302880 
H1 H     0.950140970     0.445975840     0.830123250 
H2 H     1.202515780     0.418492700     1.052550010 
H3 H     1.266574880     0.314849520     1.104028690 
H4 H     1.189058180     0.213983290     1.030574750 
H5 H     0.998627480     0.144207780     0.858615740 
H6 H     0.744080690     0.123404940     0.632207740 
H7 H     0.497701690     0.160148680     0.415637100 
H8 H     0.457113530     0.265264070     0.384583110 
N3 N     0.529083970     0.532909390     0.195101500 
N4 N     0.797474130     0.508839300     0.349816410 
C13 C     0.681552610     0.503991530     0.199647210 
C14 C     0.496364130     0.562970600     0.325385170 
C15 C     0.610962190     0.567127200     0.470728270 
C16 C     0.579287780     0.599494590     0.614599870 
C17 C     0.777203780     0.538274560     0.489829780 
H9 H     0.452340110     0.619317470     0.585992560 
H10 H     0.588661430     0.571347010     0.719934780 
H11 H     0.676170530     0.632708280     0.652638920 
H12 H     0.371331940     0.583193590     0.302541570 
H13 H     0.440717490     0.530446200     0.087947570 
H14 H     0.910973390     0.488535650     0.359662450 
O1 O     0.708662550     0.477652660     0.084433440 
O2 O     0.891822570     0.538533990     0.613611460 

#END
data_-197.996_thym_phenan_14_499670 
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 9.7459
_cell_length_b 7.4635
_cell_length_c 21.3882
_cell_angle_alpha 90.0
_cell_angle_beta 102.7848
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.331646730     0.445375010     0.757540320 
N2 N     0.572786590     0.486045630     0.711288240 
C1 C     0.215654680     0.425528810     0.779055380 
C2 C     0.085671370     0.370769180     0.740797010 
C3 C     0.078458370     0.335547130     0.677008660 
C4 C     0.199309650     0.320661660     0.586123370 
C5 C     0.317845820     0.340736700     0.563373070 
C6 C     0.571910710     0.418916530     0.582348520 
C7 C     0.692950920     0.473224750     0.624317950 
C8 C     0.687330850     0.505053060     0.688591080 
C9 C     0.453306430     0.432793120     0.670605870 
C10 C     0.325969580     0.411328450     0.695026940 
C11 C     0.200096570     0.355207550     0.652121620 
C12 C     0.447223320     0.396974350     0.604709850 
H1 H     0.224415410     0.454219240     0.829638900 
H2 H    -0.005571710     0.357204740     0.761598380 
H3 H    -0.019240260     0.292848490     0.645521590 
H4 H     0.101624830     0.278066520     0.554619770 
H5 H     0.316667170     0.314443740     0.513363910 
H6 H     0.570786920     0.392653250     0.532329100 
H7 H     0.790684360     0.491480510     0.608876900 
H8 H     0.781413320     0.548140970     0.722813290 
N3 N     0.583059140     0.411796320     0.861180640 
N4 N     0.646863030     0.411385860     0.971614240 
C13 C     0.540801130     0.444545130     0.918036090 
C14 C     0.715705330     0.353276590     0.858283940 
C15 C     0.817600550     0.321925070     0.911050060 
C16 C     0.962735550     0.258191200     0.909492510 
C17 C     0.784882440     0.351766750     0.974013440 
H9 H     0.974646280     0.239900200     0.860320330 
H10 H     1.042065770     0.353832690     0.933520050 
H11 H     0.985858330     0.131148940     0.935102130 
H12 H     0.732355580     0.333970210     0.810309350 
H13 H     0.509063060     0.434492850     0.820885300 
H14 H     0.621507870     0.433085040     1.014382110 
O1 O     0.424013790     0.496211460     0.919952880 
O2 O     0.866481260     0.328802650     1.025251490 

#END
data_-197.991_thym_phenan_14_503810 
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 12.6168
_cell_length_b 9.2687
_cell_length_c 19.9391
_cell_angle_alpha 90.0
_cell_angle_beta 40.3829
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.830186690     0.370440380    -0.072110720 
N2 N     1.068380280     0.580621410    -0.177331590 
C1 C     0.715685960     0.270419960    -0.020920080 
C2 C     0.587998470     0.254379650     0.087433780 
C3 C     0.581509890     0.348466280     0.143866600 
C4 C     0.701585480     0.558048410     0.146477430 
C5 C     0.818734270     0.661344080     0.094746660 
C6 C     1.069034720     0.778512680    -0.071472190 
C7 C     1.187879400     0.783676710    -0.177558850 
C8 C     1.181577710     0.681546140    -0.226733050 
C9 C     0.951037470     0.574391290    -0.073215040 
C10 C     0.825265530     0.463400480    -0.017652420 
C11 C     0.701648060     0.456905710     0.092071630 
C12 C     0.945817700     0.672277160    -0.015772270 
H1 H     0.723790650     0.197590640    -0.067462090 
H2 H     0.497907020     0.169717440     0.124526890 
H3 H     0.485486130     0.340672760     0.227565860 
H4 H     0.605648520     0.550235060     0.230158590 
H5 H     0.818139730     0.737628110     0.136308590 
H6 H     1.068508030     0.854834160    -0.029938810 
H7 H     1.284418560     0.863749340    -0.222916990 
H8 H     1.273965060     0.683075970    -0.310509320 
N3 N     0.884128880     0.712029900     0.281550530 
N4 N     0.679671380     0.882210150     0.389386520 
C13 C     0.812942970     0.834619830     0.288388220 
C14 C     0.828806890     0.645247580     0.365697400 
C15 C     0.698829210     0.693409140     0.463469380 
C16 C     0.635670470     0.623197470     0.556530820 
C17 C     0.613454950     0.822475930     0.480217230 
H9 H     0.707931190     0.528215090     0.534806540 
H10 H     0.638650470     0.698620280     0.597242160 
H11 H     0.508038350     0.590553680     0.611871690 
H12 H     0.897488450     0.550649420     0.347611200 
H13 H     0.981922130     0.673711210     0.209273200 
H14 H     0.623135780     0.971367410     0.398721760 
O1 O     0.862844560     0.892437780     0.213859370 
O2 O     0.495029040     0.877246680     0.563942070 

#END
data_-197.958_thym_phenan_14_142073 
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 21.7892
_cell_length_b 4.0904
_cell_length_c 20.25
_cell_angle_alpha 90.0
_cell_angle_beta 123.5827
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.757919680     0.166195680     0.597315260 
N2 N     0.705568880     0.272418580     0.439956230 
C1 C     0.782388700     0.117225000     0.672449010 
C2 C     0.746818130     0.232509870     0.708513450 
C3 C     0.682554970     0.407112480     0.662923180 
C4 C     0.587946940     0.645113070     0.531811920 
C5 C     0.562223750     0.697481110     0.454455020 
C6 C     0.575456720     0.624704430     0.340915130 
C7 C     0.614989030     0.500055680     0.312227990 
C8 C     0.679986320     0.324943540     0.364652770 
C9 C     0.667290380     0.393383260     0.468847040 
C10 C     0.694935690     0.337315810     0.551941140 
C11 C     0.654563810     0.464885160     0.582342480 
C12 C     0.600927580     0.573892310     0.421074540 
H1 H     0.833261650    -0.021556920     0.707063220 
H2 H     0.769989050     0.183442720     0.770609890 
H3 H     0.653028470     0.501069260     0.687913960 
H4 H     0.558433700     0.739249980     0.556790840 
H5 H     0.511770660     0.834144680     0.416463010 
H6 H     0.524997660     0.761416920     0.302889000 
H7 H     0.597122820     0.534152360     0.251004710 
H8 H     0.712341530     0.223741810     0.343592540 
N3 N     0.847428680     0.494365380     0.012900410 
N4 N     0.926774330     0.790849420    -0.005579720 
C13 C     0.854907320     0.687645640    -0.038655450 
C14 C     0.905016620     0.413381080     0.088455760 
C15 C     0.974652010     0.516173130     0.119546740 
C16 C     1.038409350     0.432532070     0.201454630 
C17 C     0.989197100     0.722913600     0.070402390 
H9 H     1.021017350     0.279696020     0.232470630 
H10 H     1.081144240     0.302840090     0.199290420 
H11 H     1.064084480     0.654088840     0.236284510 
H12 H     0.890261320     0.260593670     0.121323140 
H13 H     0.795934540     0.413253540    -0.008825940 
H14 H     0.935261140     0.932902020    -0.040729240 
O1 O     0.803903150     0.756664100    -0.104950870 
O2 O     1.049112740     0.832283290     0.090920710 

#END
data_-197.922_thym_phenan_2_9084 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.3118
_cell_length_b 17.6144
_cell_length_c 6.6573
_cell_angle_alpha 60.9263
_cell_angle_beta 88.5317
_cell_angle_gamma 89.728
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.300512180     0.181807110     0.011819460 
N2 N     0.173299840     0.012932500     0.263214500 
C1 C     0.361882510     0.262370610    -0.110045180 
C2 C     0.439391030     0.297202370    -0.333433780 
C3 C     0.452305610     0.244316020    -0.431700060 
C4 C     0.398060190     0.099482020    -0.399935250 
C5 C     0.335598570     0.016441450    -0.276304610 
C6 C     0.192104890    -0.101293820     0.082842090 
C7 C     0.119047350    -0.128090930     0.299698820 
C8 C     0.113026330    -0.067942210     0.381672990 
C9 C     0.245285570     0.040053030     0.050164390 
C10 C     0.312472390     0.129224550    -0.082580920 
C11 C     0.388320090     0.157754270    -0.307090640 
C12 C     0.258022280    -0.015338300    -0.049394840 
H1 H     0.349911240     0.302707300    -0.028185400 
H2 H     0.487143750     0.364018820    -0.423878370 
H3 H     0.510855970     0.268087250    -0.603500720 
H4 H     0.456688890     0.123213480    -0.571652690 
H5 H     0.343332830    -0.027411490    -0.347386220 
H6 H     0.199825830    -0.145188260     0.011834550 
H7 H     0.067063330    -0.193605250     0.406229110 
H8 H     0.056047310    -0.087355230     0.552492660 
N3 N     1.032658600     0.564427410     0.639377550 
N4 N     1.302127280     0.519764720     0.834803530 
C13 C     1.180448240     0.508548510     0.695070450 
C14 C     1.009206120     0.624236980     0.714939850 
C15 C     1.129267450     0.634086870     0.851179990 
C16 C     1.107700620     0.698512540     0.936060550 
C17 C     1.291347370     0.578472230     0.921066210 
H9 H     0.983205220     0.736377590     0.872493680 
H10 H     1.102304080     0.665650890     1.123973640 
H11 H     1.224797490     0.743118520     0.881099610 
H12 H     0.886799660     0.663071350     0.656566460 
H13 H     0.940318490     0.558397870     0.537986390 
H14 H     1.412572840     0.480594510     0.880447910 
O1 O     1.199370750     0.456180700     0.627897210 
O2 O     1.410083220     0.580497400     1.042873730 

#END
data_-197.894_thym_phenan_60_372215 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 24.1939
_cell_length_b 6.8309
_cell_length_c 19.9025
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.317524320     0.865758690     0.956001660 
N2 N     0.339969470     0.861752370     0.819995490 
C1 C     0.306252640     0.867827340     1.020879110 
C2 C     0.252355460     0.873465230     1.047502990 
C3 C     0.208561090     0.877028800     1.003421430 
C4 C     0.175016320     0.878659760     0.885236840 
C5 C     0.186048940     0.876784440     0.818368250 
C6 C     0.254497480     0.868986910     0.725094690 
C7 C     0.308884300     0.863408280     0.704988970 
C8 C     0.350156840     0.859957710     0.754852460 
C9 C     0.286774030     0.867184960     0.840394060 
C10 C     0.274920990     0.869314620     0.912211340 
C11 C     0.218849220     0.875045520     0.933667090 
C12 C     0.241853160     0.871035840     0.794273830 
H1 H     0.341644480     0.864860640     1.054552410 
H2 H     0.246056470     0.874912750     1.101401480 
H3 H     0.166232230     0.881291880     1.021417280 
H4 H     0.132690200     0.883035450     0.903212290 
H5 H     0.152711060     0.879580190     0.781916040 
H6 H     0.221166870     0.871802700     0.688611300 
H7 H     0.320172680     0.861659170     0.652306580 
H8 H     0.393493470     0.855578520     0.740405920 
N3 N     0.572911460     0.142691240     0.070853230 
N4 N     0.487613480     0.278870230     0.048868420 
C13 C     0.544283900     0.295772660     0.040849660 
C14 C     0.547834490    -0.008932580     0.104947050 
C15 C     0.492554790    -0.022605580     0.112252040 
C16 C     0.464054910    -0.185574470     0.148977130 
C17 C     0.457971260     0.131169520     0.082467770 
H9 H     0.493781600    -0.291377640     0.168606860 
H10 H     0.439639220    -0.128429510     0.190841290 
H11 H     0.435184810    -0.262080340     0.115867790 
H12 H     0.575858230    -0.117116560     0.125532060 
H13 H     0.614375160     0.149260620     0.066329200 
H14 H     0.464763270     0.386825390     0.027871870 
O1 O     0.566795670     0.428324740     0.011122740 
O2 O     0.407814960     0.136948070     0.085213670 

#END
data_-197.885_thym_phenan_14_151114 
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 5.4315
_cell_length_b 21.8471
_cell_length_c 13.7549
_cell_angle_alpha 90.0
_cell_angle_beta 66.9256
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.129818670     0.193027810     0.399821410 
N2 N     1.450693020     0.113713980     0.454238900 
C1 C     0.974665560     0.230945210     0.374818770 
C2 C     0.735209670     0.255917790     0.448463090 
C3 C     0.657084950     0.239991210     0.553072830 
C4 C     0.746684030     0.181214710     0.690699440 
C5 C     0.904366430     0.142197270     0.717452930 
C6 C     1.313631100     0.077642650     0.664417450 
C7 C     1.543279460     0.056167530     0.585498300 
C8 C     1.602322710     0.075815810     0.481257980 
C9 C     1.224801500     0.135131270     0.530931950 
C10 C     1.055351840     0.177009300     0.502197920 
C11 C     0.817323420     0.199558150     0.583068690 
C12 C     1.146118080     0.118245940     0.638835600 
H1 H     1.041298680     0.242754610     0.291612290 
H2 H     0.617228740     0.286826560     0.422470060 
H3 H     0.474274910     0.258026730     0.612902880 
H4 H     0.563837570     0.199211250     0.750531550 
H5 H     0.849933220     0.128446680     0.799050360 
H6 H     1.259263660     0.063868380     0.746022400 
H7 H     1.676786390     0.024936310     0.602155950 
H8 H     1.782492000     0.059561520     0.417298380 
N3 N     0.436090660     0.598809730     0.261134220 
N4 N     0.503607750     0.540728130     0.388465060 
C13 C     0.604210990     0.558254010     0.283283280 
C14 C     0.195715460     0.619267120     0.335317830 
C15 C     0.101134970     0.601592110     0.437381380 
C16 C    -0.159205680     0.623026200     0.519896280 
C17 C     0.262378860     0.558746650     0.470107830 
H9 H    -0.260664170     0.654828390     0.486695230 
H10 H    -0.292268430     0.584304690     0.554624270 
H11 H    -0.127084420     0.645776170     0.584749390 
H12 H     0.087608240     0.650796060     0.305647390 
H13 H     0.501431250     0.612726690     0.185292090 
H14 H     0.618678820     0.511165550     0.408871180 
O1 O     0.814733810     0.540541950     0.217375330 
O2 O     0.201369870     0.539160870     0.559224100 

#END
data_-197.864_thym_phenan_14_406351 
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 9.0991
_cell_length_b 7.0086
_cell_length_c 26.7549
_cell_angle_alpha 90.0
_cell_angle_beta 58.8464
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.715420230    -0.148312170     0.439486420 
N2 N     0.613396700    -0.146910040     0.358608090 
C1 C     0.764141490    -0.147065280     0.478159820 
C2 C     0.781355910     0.019602730     0.504087190 
C3 C     0.745322660     0.192264820     0.488319300 
C4 C     0.653638620     0.372372720     0.428876280 
C5 C     0.603556630     0.373081060     0.389091800 
C6 C     0.536670820     0.195136920     0.322772600 
C7 C     0.524450470     0.023125030     0.300397630 
C8 C     0.564556840    -0.144331990     0.319969510 
C9 C     0.625878020     0.020914670     0.380911610 
C10 C     0.679762680     0.020179120     0.423616100 
C11 C     0.692888450     0.197104780     0.447098780 
C12 C     0.588404880     0.198552470     0.364185290 
H1 H     0.791729040    -0.285500480     0.489821380 
H2 H     0.822027670     0.010304690     0.535584520 
H3 H     0.756524280     0.324798180     0.507074620 
H4 H     0.664919710     0.504920170     0.447594940 
H5 H     0.574029770     0.506171840     0.375437700 
H6 H     0.507138430     0.328223050     0.309094910 
H7 H     0.485123690     0.014925610     0.268527700 
H8 H     0.556052480    -0.282282510     0.303013920 
N3 N     1.047517410     1.149109390     0.801321930 
N4 N     1.054657190     0.820267020     0.801104230 
C13 C     1.024956450     0.982364430     0.778000060 
C14 C     1.093854690     1.153154060     0.842898940 
C15 C     1.122037090     0.993595940     0.864889840 
C16 C     1.172618460     0.993256060     0.910074090 
C17 C     1.102206670     0.808464800     0.843375910 
H9 H     1.184269960     1.138325380     0.922512210 
H10 H     1.077978920     0.916375290     0.949216650 
H11 H     1.295129600     0.919791050     0.893808540 
H12 H     1.106265420     1.294500450     0.856702130 
H13 H     1.026917940     1.270816820     0.785773460 
H14 H     1.040040860     0.694621880     0.785531610 
O1 O     0.983957760     0.980669980     0.741554190 
O2 O     1.123640400     0.654120910     0.859349570 

#END
data_-197.824_thym_phenan_15_61025 
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 54.6356
_cell_length_b 6.9937
_cell_length_c 17.8537
_cell_angle_alpha 90.0
_cell_angle_beta 25.3672
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.061234130     1.341286440     0.265555770 
N2 N     0.142221900     1.339577190     0.154042230 
C1 C     0.022454170     1.343998380     0.319135920 
C2 C    -0.004395690     1.511311790     0.367201530 
C3 C     0.010540670     1.683030690     0.358001380 
C4 C     0.069151560     1.860490860     0.289139840 
C5 C     0.108949190     1.859651440     0.234394620 
C6 C     0.176243640     1.679505490     0.129928250 
C7 C     0.199555410     1.506992190     0.086394950 
C8 C     0.180872880     1.340652180     0.100987540 
C9 C     0.119018200     1.507915440     0.197130490 
C10 C     0.076249840     1.508820150     0.256027040 
C11 C     0.051815970     1.686285080     0.301415990 
C12 C     0.134800060     1.684525440     0.187207220 
H1 H     0.011486590     1.206292690     0.325090440 
H2 H    -0.035938470     1.503222980     0.410115000 
H3 H    -0.008891190     1.816028740     0.393509330 
H4 H     0.049707560     1.993480890     0.324727440 
H5 H     0.121911540     1.991935080     0.225373250 
H6 H     0.189220510     1.811779710     0.120898160 
H7 H     0.231490320     1.497574730     0.041873430 
H8 H     0.198558940     1.202329310     0.067490500 
N3 N     0.302399220     0.353973150     0.167688880 
N4 N     0.301021950     0.683553930     0.173737570 
C13 C     0.278523220     0.519383020     0.204114150 
C14 C     0.343926210     0.352975350     0.107637670 
C15 C     0.365320640     0.514516530     0.078716390 
C16 C     0.410434740     0.518179990     0.013595030 
C17 C     0.343187260     0.698491470     0.112999930 
H9 H     0.423373260     0.373705140    -0.006381230 
H10 H     0.448155110     0.596326680    -0.109889060 
H11 H     0.395017520     0.592392190     0.106185240 
H12 H     0.358207950     0.212321480     0.085342850 
H13 H     0.287300160     0.230837160     0.187751170 
H14 H     0.285029850     0.808342040     0.198371140 
O1 O     0.242125090     0.518398050     0.256556830 
O2 O     0.358592830     0.854365280     0.092711240 

#END
data_-197.797_thym_phenan_15_1156004 
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 37.1191
_cell_length_b 9.3291
_cell_length_c 19.2432
_cell_angle_alpha 90.0
_cell_angle_beta 152.9146
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.409556710     0.484661370     0.771719140 
N2 N     0.343243420     0.397042140     0.781884580 
C1 C     0.441424340     0.527823930     0.767435120 
C2 C     0.478126170     0.661968290     0.821207380 
C3 C     0.481154730     0.754217780     0.882129240 
C4 C     0.448981430     0.803423700     0.950780510 
C5 C     0.416346330     0.760380400     0.955715830 
C6 C     0.345392540     0.574950280     0.902817920 
C7 C     0.311111500     0.441312100     0.846780780 
C8 C     0.311727010     0.356427350     0.787339790 
C9 C     0.377084790     0.527928950     0.836526490 
C10 C     0.412096720     0.574202470     0.831150020 
C11 C     0.447747420     0.712156420     0.888754800 
C12 C     0.379749060     0.622385250     0.899106380 
H1 H     0.438201330     0.452759090     0.718752840 
H2 H     0.503121890     0.690591580     0.814175000 
H3 H     0.508832870     0.858790330     0.925207290 
H4 H     0.476610370     0.908019460     0.993781870 
H5 H     0.417426430     0.829905390     1.002761800 
H6 H     0.346449010     0.644456670     0.949849050 
H7 H     0.284161820     0.401259240     0.847756390 
H8 H     0.285038370     0.250355520     0.742246400 
N3 N     0.328415990     1.154403610     0.658285050 
N4 N     0.278414650     0.924848580     0.565994210 
C13 C     0.285810950     1.047556230     0.618699730 
C14 C     0.360008840     1.140049640     0.646846170 
C15 C     0.352204820     1.019543490     0.595350700 
C16 C     0.385801080     1.000654290     0.581503120 
C17 C     0.308109700     0.899152760     0.549835330 
H9 H     0.416882970     1.096971810     0.617736370 
H10 H     0.427040520     0.910396590     0.650907270 
H11 H     0.338999300     0.976313890     0.463725570 
H12 H     0.391687380     1.233079680     0.682244030 
H13 H     0.335361840     1.245748000     0.697539940 
H14 H     0.247776550     0.843532360     0.535451120 
O1 O     0.258454930     1.061382130     0.629495260 
O2 O     0.296597530     0.784786880     0.501559790 

#END
data_-197.627_thym_phenan_2_494850 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.5623
_cell_length_b 12.0485
_cell_length_c 79.6495
_cell_angle_alpha 171.4358
_cell_angle_beta 140.5453
_cell_angle_gamma 39.6479
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.579214870     8.765900600     0.073627170 
N2 N    -0.628387620     9.426783140     0.199634360 
C1 C    -0.556823210     8.444041470     0.012469690 
C2 C    -0.650081830     7.752774940    -0.102659740 
C3 C    -0.772313370     7.387583780    -0.155118470 
C4 C    -0.925390930     7.359898230    -0.142549270 
C5 C    -0.949471940     7.684617310    -0.080617760 
C6 C    -0.872765150     8.739779700     0.102726730 
C7 C    -0.773874430     9.417101400     0.214674180 
C8 C    -0.653036530     9.736803260     0.258947240 
C9 C    -0.724631420     8.762172710     0.089686680 
C10 C    -0.698653060     8.413159450     0.023145080 
C11 C    -0.800127570     7.712739750    -0.092719860 
C12 C    -0.850422060     8.389896090     0.036408680 
H1 H    -0.459482980     8.745105970     0.056092840 
H2 H    -0.625077300     7.520119220    -0.147871370 
H3 H    -0.847742950     6.853627390    -0.243694740 
H4 H    -1.000708000     6.825819290    -0.231127040 
H5 H    -1.044429110     7.415036720    -0.118762390 
H6 H    -0.967706490     8.470334650     0.064611270 
H7 H    -0.787468910     9.702433580     0.268214360 
H8 H    -0.573080850    10.271722370     0.347158100 
N3 N     3.651901680     0.130679160     0.297334730 
N4 N     3.822164860     0.918423220     0.410338280 
C13 C     3.641605660     0.424907470     0.324354650 
C14 C     3.822828980     0.307752290     0.349886950 
C15 C     3.997407690     0.789393590     0.433414710 
C16 C     4.185643400     0.993609330     0.492231360 
C17 C     4.004241250     1.136914970     0.469301610 
H9 H     4.162015560     0.705195480     0.459031590 
H10 H     4.372139250     0.851198290     0.481779230 
H11 H     4.172490600     1.595622870     0.583502500 
H12 H     3.806720570     0.031354540     0.319209370 
H13 H     3.523782690    -0.232891200     0.234916780 
H14 H     3.822750950     1.149653710     0.433387870 
O1 O     3.490769790     0.264033170     0.277438390 
O2 O     4.151073950     1.579333890     0.543280710 

#END
data_-197.619_thym_phenan_15_655151 
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 39.3289
_cell_length_b 7.0
_cell_length_c 17.9169
_cell_angle_alpha 90.0
_cell_angle_beta 143.6748
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.060686680     0.648563550     0.671493320 
N2 N     0.141630440     0.649173430     0.702089980 
C1 C     0.021930390     0.646375530     0.656671220 
C2 C    -0.004657700     0.479325350     0.636507830 
C3 C     0.010525860     0.307301160     0.631894930 
C4 C     0.069369960     0.128938050     0.643350020 
C5 C     0.109145770     0.129235980     0.658332290 
C6 C     0.176138400     0.308574960     0.694409700 
C7 C     0.199182460     0.480875980     0.713541700 
C8 C     0.180263070     0.647571700     0.716539610 
C9 C     0.118688270     0.481048950     0.683268180 
C10 C     0.075943130     0.480724620     0.667102540 
C11 C     0.051784940     0.303484620     0.647267860 
C12 C     0.134723710     0.304116510     0.678564970 
H1 H     0.010764180     0.784313110     0.660784590 
H2 H    -0.036196560     0.487846150     0.625052860 
H3 H    -0.008698640     0.174488050     0.616657520 
H4 H     0.050133090    -0.003868370     0.628044840 
H5 H     0.122297550    -0.003304250     0.655257910 
H6 H     0.189304640     0.176043680     0.691329430 
H7 H     0.231086940     0.489864480     0.726099750 
H8 H     0.197734900     0.785737430     0.731475900 
N3 N     0.197351660     0.162683440     0.469809180 
N4 N     0.199520980    -0.166556050     0.475821270 
C13 C     0.221612740    -0.001920490     0.483041370 
C14 C     0.155843620     0.162543750     0.451262070 
C15 C     0.134848840     0.000565820     0.444382420 
C16 C     0.089766970    -0.004329060     0.424369810 
C17 C     0.157413430    -0.182633890     0.457290700 
H9 H     0.076489580     0.139658170     0.416740520 
H10 H     0.051979420    -0.083377370     0.338668590 
H11 H     0.105627250    -0.078109250     0.502087900 
H12 H     0.141231230     0.302677110     0.442670930 
H13 H     0.212145790     0.286119450     0.474277730 
H14 H     0.215804920    -0.290791500     0.484977280 
O1 O     0.257989130     0.000059900     0.499097830 
O2 O     0.142390970    -0.338785800     0.453034600 

#END
data_-197.584_thym_phenan_14_119628 
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 16.6061
_cell_length_b 6.9528
_cell_length_c 21.9332
_cell_angle_alpha 90.0
_cell_angle_beta 143.1526
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.372033000     0.344895220     0.202475930 
N2 N     0.599976920     0.362597990     0.269146490 
C1 C     0.262308900     0.336629930     0.169642300 
C2 C     0.131072620     0.340091410     0.066262370 
C3 C     0.115600970     0.352832830    -0.005314980 
C4 C     0.220859750     0.375551690    -0.044178940 
C5 C     0.332923510     0.384348120    -0.011404510 
C6 C     0.582075310     0.389213820     0.131129250 
C7 C     0.705125660     0.384705220     0.234170280 
C8 C     0.708168570     0.371223610     0.300052280 
C9 C     0.478605570     0.366862520     0.168223910 
C10 C     0.358239020     0.357528590     0.133017110 
C11 C     0.230368400     0.362035810     0.026646210 
C12 C     0.463986640     0.380274000     0.094977060 
H1 H     0.277519390     0.326572280     0.227855230 
H2 H     0.045279250     0.332824820     0.044578250 
H3 H     0.016577340     0.355874270    -0.085955230 
H4 H     0.121866760     0.378706830    -0.124810040 
H5 H     0.325160330     0.394610270    -0.065344000 
H6 H     0.574367660     0.399500490     0.077208980 
H7 H     0.797958170     0.391255450     0.264729070 
H8 H     0.804033150     0.367434040     0.381860160 
N3 N     0.400191080     0.621581230     0.578727200 
N4 N     0.343782660     0.569834500     0.443929950 
C13 C     0.446930900     0.584631390     0.548532020 
C14 C     0.266258460     0.641775260     0.512186900 
C15 C     0.167305550     0.627027310     0.410521450 
C16 C     0.020850000     0.648136030     0.336225850 
C17 C     0.204793070     0.587802280     0.369712370 
H9 H     0.005071120     0.675958110     0.375134210 
H10 H    -0.023415610     0.766096140     0.283272140 
H11 H    -0.034358560     0.518162940     0.290181350 
H12 H     0.245993280     0.670331130     0.547585530 
H13 H     0.472023550     0.633782790     0.654408910 
H14 H     0.372420610     0.542814280     0.417849550 
O1 O     0.564887580     0.567489980     0.607724710 
O2 O     0.126170840     0.570972650     0.280033770 

#END
data_-197.564_thym_phenan_2_242497 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 89.0486
_cell_length_b 19.419
_cell_length_c 54.5148
_cell_angle_alpha 28.6327
_cell_angle_beta 160.2533
_cell_angle_gamma 171.0367
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.027523240    -1.838181200     0.550569620 
N2 N     0.312770490    -0.933617210     0.756228830 
C1 C    -0.110173960    -2.273496150     0.451127620 
C2 C    -0.269336650    -2.657558300     0.314026900 
C3 C    -0.282837370    -2.575840640     0.281110760 
C4 C    -0.145300090    -2.010350000     0.356247080 
C5 C    -0.005476110    -1.566969420     0.457140550 
C6 C     0.300216860    -0.726943500     0.701625930 
C7 C     0.448884900    -0.379983770     0.831885170 
C8 C     0.447916210    -0.503697900     0.853474030 
C9 C     0.166221620    -1.276868070     0.628027680 
C10 C     0.015534510    -1.754722660     0.519396450 
C11 C    -0.138880940    -2.116334460     0.384305950 
C12 C     0.153045310    -1.190620480     0.594866140 
H1 H    -0.095576010    -2.327037420     0.480187580 
H2 H    -0.377463880    -3.006810830     0.237342100 
H3 H    -0.402175920    -2.858301790     0.177190140 
H4 H    -0.265095370    -2.294293960     0.252097350 
H5 H    -0.011212410    -1.489236620     0.435249680 
H6 H     0.294457190    -0.649296770     0.679737960 
H7 H     0.564539440    -0.019566640     0.916492220 
H8 H     0.563420400    -0.237259930     0.955292280 
N3 N     0.722466090     1.320133820     0.212762530 
N4 N     0.502303620     0.829435060     0.046073550 
C13 C     0.355026810     0.207193700     0.015454780 
C14 C     1.180698540     2.865244330     0.415478500 
C15 C     1.316226980     3.445964140     0.441376430 
C16 C     1.811743470     5.120352650     0.659632340 
C17 C     0.958108400     2.378495970     0.244392040 
H9 H     2.049853860     5.812575560     0.795664930 
H10 H     1.398726780     3.865887350     0.407624700 
H11 H     2.369923840     6.981638620     0.943315350 
H12 H     1.426507770     3.586840990     0.553787620 
H13 H     0.629856660     0.913832740     0.197571030 
H14 H     0.248198510     0.067649790    -0.092514740 
O1 O    -0.047339240    -1.150773400    -0.162282920 
O2 O     1.031655210     2.745733760     0.244125000 

#END
data_-197.538_thym_phenan_14_390686 
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 5.7616
_cell_length_b 20.6412
_cell_length_c 20.841
_cell_angle_alpha 90.0
_cell_angle_beta 37.9199
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.413221980     0.104149130     0.697265690 
N2 N    -0.107404840     0.181256980     0.748406750 
C1 C     0.664457970     0.067352730     0.671802700 
C2 C     1.025352860     0.053377210     0.568327640 
C3 C     1.123877730     0.079561870     0.488484740 
C4 C     0.949057990     0.147788500     0.432767820 
C5 C     0.693038960     0.185674120     0.457905530 
C6 C     0.058327060     0.237315370     0.593147020 
C7 C    -0.285819510     0.247554540     0.697126270 
C8 C    -0.353869620     0.218183690     0.771837710 
C9 C     0.231399180     0.170832620     0.646658360 
C10 C     0.506309080     0.130112530     0.619651570 
C11 C     0.863293410     0.119149260     0.512404430 
C12 C     0.329637680     0.198151630     0.564817660 
H1 H     0.579094170     0.047321410     0.736453070 
H2 H     1.218017630     0.022730570     0.552960560 
H3 H     1.398757650     0.070282390     0.407408440 
H4 H     1.223787780     0.138490360     0.351696690 
H5 H     0.759374190     0.207226880     0.397311380 
H6 H     0.124517670     0.258880100     0.532568370 
H7 H    -0.501095480     0.277348600     0.721833150 
H8 H    -0.623456580     0.225432110     0.854588750 
N3 N     0.696256390     0.091665830     0.906888090 
N4 N     0.101510620     0.047930850     1.048908320 
C13 C     0.410447040     0.055116690     0.941387030 
C14 C     0.675076410     0.118008650     0.972199980 
C15 C     0.371377570     0.110497350     1.076763600 
C16 C     0.339857480     0.138482280     1.149825900 
C17 C     0.051230650     0.072593090     1.122224700 
H9 H     0.594327890     0.165301850     1.107373380 
H10 H     0.097429780     0.171117190     1.206064710 
H11 H     0.294047340     0.100252160     1.195277860 
H12 H     0.921412580     0.145294190     0.933317660 
H13 H     0.926813650     0.098218430     0.828971100 
H14 H    -0.115141250     0.021612560     1.078173990 
O1 O     0.432176910     0.032315110     0.883236970 
O2 O    -0.238863200     0.062026660     1.214850300 

#END
data_-197.503_thym_phenan_14_627187 
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 12.4647
_cell_length_b 11.2155
_cell_length_c 18.1974
_cell_angle_alpha 90.0
_cell_angle_beta 142.29
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.288748820     0.555023640    -0.002292160 
N2 N     0.170698790     0.622062980    -0.203615590 
C1 C     0.345109550     0.524121370     0.094125330 
C2 C     0.364929090     0.604241050     0.163855570 
C3 C     0.323151570     0.722143630     0.129831120 
C4 C     0.216970280     0.880308380    -0.012651960 
C5 C     0.159009260     0.913285650    -0.111599030 
C6 C     0.081703670     0.859346680    -0.282109000 
C7 C     0.067663230     0.773068270    -0.343142070 
C8 C     0.114177080     0.655242280    -0.299674100 
C9 C     0.185047840     0.705857870    -0.142920170 
C10 C     0.247395270     0.670461750    -0.036606850 
C11 C     0.262484300     0.758824960     0.027309140 
C12 C     0.141575700     0.827546150    -0.178993510 
H1 H     0.377105580     0.430400240     0.118909720 
H2 H     0.411980660     0.572798350     0.242089810 
H3 H     0.336049890     0.787392860     0.180531360 
H4 H     0.229946340     0.945582870     0.038058890 
H5 H     0.124764030     1.005379940    -0.141450010 
H6 H     0.047449390     0.951454960    -0.311999870 
H7 H     0.022156780     0.794156920    -0.422693810 
H8 H     0.104410990     0.585234070    -0.346119480 
N3 N     0.328655340     0.341134140     0.926124810 
N4 N     0.431309760     0.147790280     0.980172930 
C13 C     0.412808110     0.251430420     1.010813120 
C14 C     0.270363810     0.328707160     0.823218580 
C15 C     0.289819200     0.227014290     0.795069470 
C16 C     0.227827330     0.210692960     0.683915960 
C17 C     0.376917590     0.125773790     0.878075550 
H9 H     0.164597510     0.291324350     0.628942690 
H10 H     0.337383710     0.188288450     0.707052670 
H11 H     0.134730970     0.136794560     0.629786250 
H12 H     0.207264410     0.406885340     0.766141720 
H13 H     0.312602590     0.418390400     0.944941640 
H14 H     0.491827050     0.079445280     1.038952480 
O1 O     0.463666190     0.263501340     1.100976450 
O2 O     0.402916800     0.029267650     0.863808850 

#END
data_-197.457_thym_phenan_14_84765 
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 9.3118
_cell_length_b 19.3434
_cell_length_c 9.1239
_cell_angle_alpha 90.0
_cell_angle_beta 112.997
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.437391690     0.529849450     2.780399580 
N2 N     0.448888410     0.672457880     2.778471430 
C1 C     0.430842370     0.461710940     2.781990300 
C2 C     0.330368810     0.424069700     2.834330700 
C3 C     0.232686210     0.460259590     2.887201550 
C4 C     0.137370300     0.573760480     2.941142680 
C5 C     0.143068710     0.643873970     2.940269410 
C6 C     0.256307120     0.752097130     2.883371440 
C7 C     0.359346890     0.783211170     2.829496160 
C8 C     0.453315180     0.740652110     2.778191770 
C9 C     0.348265610     0.641280540     2.831024290 
C10 C     0.342200510     0.565976680     2.832054210 
C11 C     0.236128640     0.533160040     2.887459880 
C12 C     0.247963880     0.679319320     2.885557470 
H1 H     0.509276180     0.434447040     2.739527170 
H2 H     0.331025800     0.368063980     2.832457210 
H3 H     0.153001490     0.433658920     2.928675000 
H4 H     0.057747760     0.547180330     2.982702850 
H5 H     0.068071960     0.674364640     2.981069910 
H6 H     0.181328780     0.782620780     2.924185420 
H7 H     0.368978610     0.838960220     2.826069800 
H8 H     0.535826540     0.763844640     2.735046790 
N3 N     1.324158160     0.431235430    -1.655443730 
N4 N     1.139622270     0.477990430    -1.574193810 
C13 C     1.252709700     0.491212560    -1.633862680 
C14 C     1.287131500     0.365854330    -1.621059780 
C15 C     1.176676240     0.354081890    -1.562853060 
C16 C     1.133694170     0.283657520    -1.524374750 
C17 C     1.092979610     0.413736350    -1.535336520 
H9 H     1.202720400     0.243452900    -1.550247430 
H10 H     1.151950340     0.280190820    -1.398717200 
H11 H     1.010089120     0.273034720    -1.592780560 
H12 H     1.353372410     0.324330270    -1.644404560 
H13 H     1.407583680     0.438461670    -1.698552720 
H14 H     1.083788420     0.520015530    -1.556307510 
O1 O     1.286444580     0.548376350    -1.664284480 
O2 O     0.991079560     0.410578350    -1.483588160 

#END
data_-197.446_thym_phenan_2_402313 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.376
_cell_length_b 9.4478
_cell_length_c 11.4574
_cell_angle_alpha 97.0998
_cell_angle_beta 121.3953
_cell_angle_gamma 80.8736
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.561641840     0.674889790     0.784676570 
N2 N     0.699747210     0.521791860     1.014927100 
C1 C     0.497177180     0.748761000     0.675255250 
C2 C     0.597409070     0.847473890     0.663970050 
C3 C     0.773517260     0.868690370     0.773415580 
C4 C     1.029940640     0.809271280     1.009679160 
C5 C     1.097813120     0.734054940     1.122910390 
C6 C     1.056070760     0.555467410     1.244645130 
C7 C     0.945188100     0.461929490     1.243832530 
C8 C     0.767317800     0.449282420     1.125613010 
C9 C     0.807157770     0.613919690     1.014389090 
C10 C     0.734229330     0.694771290     0.892810990 
C11 C     0.847511670     0.791842360     0.892327910 
C12 C     0.989020860     0.634984950     1.128338070 
H1 H     0.357688790     0.729832930     0.590314280 
H2 H     0.535962210     0.904603820     0.570981330 
H3 H     0.856477470     0.943534530     0.769780150 
H4 H     1.112880890     0.884155570     1.006108430 
H5 H     1.235996710     0.747676500     1.211484720 
H6 H     1.194272630     0.569062550     1.333276370 
H7 H     0.991992980     0.399055530     1.331265170 
H8 H     0.676680860     0.376185340     1.122135120 
N3 N     0.567177360     0.882031030     0.125919200 
N4 N     0.814709980     0.962572250     0.328520360 
C13 C     0.691757190     0.985348860     0.190743800 
C14 C     0.566065710     0.769206280     0.191101690 
C15 C     0.687174930     0.748840020     0.325395300 
C16 C     0.689467080     0.627360130     0.399211480 
C17 C     0.825515430     0.851719690     0.404652330 
H9 H     0.580282400     0.558474800     0.330407780 
H10 H     0.826007450     0.561993070     0.443886780 
H11 H     0.667742240     0.667903150     0.484067460 
H12 H     0.460212630     0.697682790     0.126414900 
H13 H     0.475113430     0.894340270     0.025254480 
H14 H     0.908594010     1.035019210     0.380694640 
O1 O     0.691523910     1.083850810     0.132302570 
O2 O     0.942371650     0.846258590     0.525974630 

#END
data_-197.326_thym_phenan_2_417844 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 14.9581
_cell_length_b 13.8563
_cell_length_c 12.631
_cell_angle_alpha 139.9765
_cell_angle_beta 123.4388
_cell_angle_gamma 29.3183
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.639556190     0.086240090     0.046054980 
N2 N     0.339480650     0.609928400     0.374156160 
C1 C     0.783243990    -0.165048920    -0.110481030 
C2 C     0.883770910    -0.394659870    -0.180308810 
C3 C     0.829520890    -0.355999210    -0.079798280 
C4 C     0.613483680    -0.037105540     0.199275420 
C5 C     0.466015230     0.220335970     0.360624080 
C6 C     0.215541410     0.715655670     0.591696230 
C7 C     0.128088520     0.924181510     0.645984470 
C8 C     0.196275400     0.859294010     0.531269280 
C9 C     0.426510730     0.403467440     0.319289330 
C10 C     0.584974290     0.126930170     0.146042500 
C11 C     0.676619050    -0.090538960     0.088320480 
C12 C     0.369136040     0.446162880     0.424628750 
H1 H     0.823012030    -0.189590010    -0.187060820 
H2 H     1.000575630    -0.595563000    -0.309997030 
H3 H     0.902363010    -0.526306540    -0.127711330 
H4 H     0.686358150    -0.207368740     0.151453850 
H5 H     0.418815060     0.259653620     0.444113400 
H6 H     0.168285020     0.755092720     0.675268950 
H7 H     0.009702400     1.133677550     0.773390300 
H8 H     0.129875430     1.020044730     0.570776160 
N3 N     0.389340640     0.532472060     0.105593490 
N4 N     0.171593780     0.774119150     0.026986650 
C13 C     0.282925050     0.563947640    -0.004184940 
C14 C     0.385212610     0.691826770     0.231252150 
C15 C     0.275909230     0.895423310     0.259434400 
C16 C     0.268198590     1.072287350     0.395008600 
C17 C     0.156796480     0.948003620     0.151065500 
H9 H     0.361471680     1.015535250     0.467881650 
H10 H     0.316121470     1.053477970     0.332196240 
H11 H     0.117749900     1.289577200     0.489580200 
H12 H     0.476434330     0.641766500     0.306355380 
H13 H     0.472868290     0.381190630     0.087227900 
H14 H     0.090967960     0.805892320    -0.049559490 
O1 O     0.288023830     0.422342610    -0.114288310 
O2 O     0.051865510     1.124403750     0.162538050 

#END
data_-197.241_thym_phenan_14_294134 
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 8.8167
_cell_length_b 20.6051
_cell_length_c 8.8863
_cell_angle_alpha 90.0
_cell_angle_beta 109.572
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.027132790     0.023362670     0.733126260 
N2 N     1.001709850     0.152041060     0.807987230 
C1 C     1.038166190    -0.038304830     0.697999410 
C2 C     0.942412620    -0.088034850     0.727798510 
C3 C     0.830177360    -0.071637350     0.797813750 
C4 C     0.700092790     0.013886270     0.910436450 
C5 C     0.687639170     0.077145690     0.947314900 
C6 C     0.778245000     0.191687210     0.951124460 
C7 C     0.878413440     0.236025150     0.916347370 
C8 C     0.988424610     0.213391400     0.844400530 
C9 C     0.904100670     0.108042400     0.841465280 
C10 C     0.917530730     0.040093260     0.801946710 
C11 C     0.814622610    -0.006245160     0.837270780 
C12 C     0.788618700     0.125632590     0.914067890 
H1 H     1.127814750    -0.049867050     0.642734970 
H2 H     0.957832120    -0.137748640     0.695885410 
H3 H     0.753384320    -0.108168490     0.823158680 
H4 H     0.623356340    -0.022631960     0.935877260 
H5 H     0.600754100     0.092124370     1.002726340 
H6 H     0.691369980     0.206695310     1.006566890 
H7 H     0.873875590     0.287152080     0.943057880 
H8 H     1.069088490     0.247357890     0.815623140 
N3 N     0.724300840     0.907513800     0.351231460 
N4 N     0.520506150     0.915920680     0.458532810 
C13 C     0.632068630     0.948958150     0.408713630 
C14 C     0.707203290     0.840952130     0.344739280 
C15 C     0.597873700     0.809696280     0.394023270 
C16 C     0.576284660     0.737441140     0.388429310 
C17 C     0.493205870     0.848613170     0.457066550 
H9 H     0.659745800     0.713703110     0.338835200 
H10 H     0.595837200     0.717987590     0.507936680 
H11 H     0.453365600     0.724318480     0.315865600 
H12 H     0.788231480     0.815373050     0.296791470 
H13 H     0.807405340     0.929534470     0.313820300 
H14 H     0.449972710     0.943907340     0.501491700 
O1 O     0.648410890     1.007359520     0.414040680 
O2 O     0.389893080     0.826822510     0.505336000 

#END
data_-197.216_thym_phenan_2_79081 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 13.1037
_cell_length_b 10.8365
_cell_length_c 10.9627
_cell_angle_alpha 133.0451
_cell_angle_beta 43.5983
_cell_angle_gamma 114.7417
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.012253880     0.732817520     0.275405020 
N2 N     1.064537770     0.485116040     0.241539830 
C1 C     0.986160390     0.850441800     0.291563540 
C2 C     0.870782880     0.856648630     0.308673180 
C3 C     0.779194200     0.732818660     0.308672680 
C4 C     0.711913470     0.472309320     0.290576410 
C5 C     0.737656600     0.350475110     0.273820530 
C6 C     0.886269870     0.225839980     0.239191690 
C7 C     1.002475830     0.232830920     0.223350240 
C8 C     1.088415640     0.365958410     0.225360650 
C9 C     0.950837150     0.479733950     0.257229130 
C10 C     0.923233250     0.610523390     0.275095800 
C11 C     0.803388640     0.604757860     0.291617800 
C12 C     0.857018330     0.350838980     0.256800400 
H1 H     1.060214810     0.946716460     0.291215240 
H2 H     0.855628960     0.956971060     0.321415030 
H3 H     0.688622070     0.732039640     0.321628620 
H4 H     0.621399620     0.471435700     0.303399610 
H5 H     0.668089710     0.250468110     0.273063110 
H6 H     0.816729180     0.125767360     0.238402130 
H7 H     1.028264190     0.139070040     0.209618750 
H8 H     1.180978400     0.374595080     0.213023860 
N3 N     0.710846980     0.230210400     0.814978030 
N4 N     0.508114010     0.085204430     0.900811540 
C13 C     0.629049980     0.131580410     0.889873980 
C14 C     0.676001620     0.276547160     0.757393880 
C15 C     0.557762030     0.229906160     0.769027920 
C16 C     0.516901430     0.278280630     0.707763940 
C17 C     0.462817720     0.125379280     0.846462870 
H9 H     0.594647610     0.356363690     0.653848920 
H10 H     0.517468930     0.164460810     0.573922180 
H11 H     0.403632670     0.349513030     0.848853170 
H12 H     0.750728260     0.353715370     0.701981530 
H13 H     0.800216510     0.266690470     0.804098730 
H14 H     0.444592860     0.013159330     0.954633800 
O1 O     0.660938210     0.091482530     0.939626900 
O2 O     0.353147990     0.074661800     0.864985220 

#END
data_-197.193_thym_phenan_14_24325 
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 11.6789
_cell_length_b 13.4403
_cell_length_c 10.7235
_cell_angle_alpha 90.0
_cell_angle_beta 105.2595
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.977062010     0.752500180     0.492173180 
N2 N     0.802984950     0.892562810     0.397348260 
C1 C     1.061025490     0.686061680     0.536986640 
C2 C     1.177558120     0.693637240     0.523920090 
C3 C     1.206223420     0.775169920     0.460640110 
C4 C     1.143331650     0.934401240     0.344397560 
C5 C     1.057735460     1.003242750     0.297720130 
C6 C     0.849956840     1.061756020     0.266499890 
C7 C     0.739156450     1.046356220     0.285099160 
C8 C     0.720534700     0.960029730     0.351530270 
C9 C     0.912100230     0.906792920     0.379764320 
C10 C     1.004020170     0.832830860     0.429827350 
C11 C     1.118988630     0.847881610     0.411252890 
C12 C     0.940562050     0.991408540     0.314010830 
H1 H     1.035908790     0.622423620     0.586594930 
H2 H     1.242202670     0.636267770     0.563091420 
H3 H     1.294834720     0.784491160     0.448112120 
H4 H     1.231900750     0.943715820     0.331789790 
H5 H     1.076627850     1.068598140     0.247154890 
H6 H     0.868802560     1.127136750     0.215902070 
H7 H     0.667397490     1.098761900     0.249993050 
H8 H     0.633821730     0.945942890     0.367588110 
N3 N     0.237166160     0.299006190     0.475635260 
N4 N     0.379283830     0.421530900     0.497792540 
C13 C     0.275065920     0.392235710     0.525765780 
C14 C     0.296329960     0.242007880     0.405611990 
C15 C     0.397687170     0.271945090     0.379298700 
C16 C     0.464105060     0.211707950     0.303535300 
C17 C     0.446377380     0.369458880     0.427668600 
H9 H     0.420098290     0.140715540     0.273238630 
H10 H     0.471475650     0.252208440     0.217557720 
H11 H     0.554749570     0.197038530     0.360904150 
H12 H     0.255431170     0.170966080     0.373117900 
H13 H     0.161368740     0.274750630     0.493564600 
H14 H     0.410862240     0.489041880     0.532237030 
O1 O     0.222200700     0.441666690     0.586963240 
O2 O     0.536712190     0.405449220     0.411121010 

#END
data_-197.150_thym_phenan_2_421092 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.8254
_cell_length_b 16.4458
_cell_length_c 12.2632
_cell_angle_alpha 138.222
_cell_angle_beta 70.7489
_cell_angle_gamma 130.744
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.162474030    -0.215818540    -0.055670040 
N2 N     0.088343740     0.018048940     0.283667410 
C1 C    -0.280474460    -0.326726660    -0.218057130 
C2 C    -0.182504700    -0.318985600    -0.331825090 
C3 C     0.050557500    -0.188028240    -0.270712460 
C4 C     0.426140460     0.072514370    -0.026591960 
C5 C     0.549433870     0.187537290     0.140265110 
C6 C     0.563773530     0.290622050     0.423756780 
C7 C     0.449125900     0.269988550     0.522763540 
C8 C     0.210128420     0.130700800     0.445677450 
C9 C     0.198779340     0.036825530     0.185107980 
C10 C     0.066334740    -0.086660260     0.005925030 
C11 C     0.182846850    -0.066779480    -0.097855440 
C12 C     0.439879430     0.172950370     0.249954750 
H1 H    -0.464246640    -0.428879880    -0.262899450 
H2 H    -0.289652600    -0.414427610    -0.463793970 
H3 H     0.134342890    -0.176468450    -0.353280890 
H4 H     0.509927650     0.084154440    -0.109084210 
H5 H     0.733568810     0.292770600     0.193581930 
H6 H     0.747952610     0.395915010     0.477158280 
H7 H     0.538554890     0.357795520     0.656700840 
H8 H     0.115084840     0.111289630     0.520899480 
N3 N     0.457221500     0.260767120     0.869626410 
N4 N     0.666820590     0.219165080     0.674610840 
C13 C     0.475157010     0.150249950     0.715521020 
C14 C     0.612821060     0.421151520     0.970900880 
C15 C     0.798596870     0.485964270     0.928831660 
C16 C     0.970741220     0.659749990     1.036099040 
C17 C     0.835213670     0.380306670     0.768169480 
H9 H     0.925361150     0.726199650     1.151545370 
H10 H     1.151401050     0.713354630     1.075219500 
H11 H     0.973197250     0.674825420     0.962399190 
H12 H     0.574911190     0.491859540     1.087340280 
H13 H     0.320120480     0.215748790     0.904602380 
H14 H     0.687966360     0.143675780     0.563257370 
O1 O     0.337533750     0.009677360     0.627819410 
O2 O     0.994770070     0.422681420     0.714878860 

#END
data_-197.020_thym_phenan_2_798362 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 13.1698
_cell_length_b 9.4642
_cell_length_c 8.6757
_cell_angle_alpha 100.0826
_cell_angle_beta 134.4887
_cell_angle_gamma 91.9968
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.027083190     0.327736830     0.795354860 
N2 N     0.028689760     0.193931810     1.099464690 
C1 C    -0.054936210     0.392014410     0.649425110 
C2 C    -0.171128390     0.463359880     0.521794830 
C3 C    -0.261589030     0.466664860     0.550230960 
C4 C    -0.325897440     0.398835950     0.741590620 
C5 C    -0.298525240     0.332992030     0.891025250 
C6 C    -0.147517350     0.192738730     1.172441980 
C7 C    -0.030678780     0.126364950     1.287633450 
C8 C     0.054173980     0.130312740     1.244291250 
C9 C    -0.085617320     0.259484060     0.985351890 
C10 C    -0.115076480     0.330131000     0.824755140 
C11 C    -0.235563930     0.399186280     0.704559730 
C12 C    -0.178446680     0.261987680     1.016161170 
H1 H     0.018311660     0.387756960     0.630415250 
H2 H    -0.187762960     0.513945390     0.404751910 
H3 H    -0.352611940     0.520349480     0.455954940 
H4 H    -0.416965300     0.452428930     0.647263440 
H5 H    -0.367271780     0.333017470     0.918386340 
H6 H    -0.216256310     0.192718050     1.199857780 
H7 H    -0.003584380     0.072132590     1.408951580 
H8 H     0.147159780     0.078707600     1.332877730 
N3 N     0.734412650     0.823041280     0.868321310 
N4 N     0.525177130     0.911314580     0.688212750 
C13 C     0.638464070     0.896206730     0.709485150 
C14 C     0.719031580     0.771472900     0.991538440 
C15 C     0.607944830     0.787436400     0.968451570 
C16 C     0.588159380     0.732562480     1.099753120 
C17 C     0.499370400     0.863076000     0.804788080 
H9 H     0.674652800     0.677777150     1.214943830 
H10 H     0.588429080     0.823367060     1.197287060 
H11 H     0.482800610     0.655099160     0.986938810 
H12 H     0.802966160     0.716739880     1.108825220 
H13 H     0.818840270     0.809772530     0.889584900 
H14 H     0.451943620     0.963890800     0.574323050 
O1 O     0.653284990     0.941200050     0.602546640 
O2 O     0.394160090     0.884876830     0.767017870 

#END
data_-196.966_thym_phenan_14_523791 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 18.8562
_cell_length_b 18.5884
_cell_length_c 7.9227
_cell_angle_alpha 90.0
_cell_angle_beta 35.8947
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.056781740     0.734525360     0.847954120 
N2 N    -0.041256680     0.866568400     0.954825530 
C1 C     0.102674250     0.671079040     0.798069850 
C2 C     0.048161480     0.605017870     0.861023020 
C3 C    -0.059603460     0.606330550     0.981991960 
C4 C    -0.223750000     0.677978590     1.164619900 
C5 C    -0.271985460     0.742896060     1.217296120 
C6 C    -0.260276020     0.876549650     1.200902290 
C7 C    -0.198740730     0.937554090     1.130203160 
C8 C    -0.089074770     0.929355410     1.007061470 
C9 C    -0.100724560     0.806286850     1.023149310 
C10 C    -0.048961890     0.736561400     0.966737170 
C11 C    -0.111691160     0.673058660     1.038811070 
C12 C    -0.212202100     0.808389540     1.148474710 
H1 H     0.187897090     0.671650770     0.702306150 
H2 H     0.090842110     0.554798190     0.814426930 
H3 H    -0.105191740     0.556887150     1.034366660 
H4 H    -0.269389960     0.628554000     1.217164770 
H5 H    -0.356857620     0.746317940     1.312631520 
H6 H    -0.345174230     0.880003450     1.296287240 
H7 H    -0.232871990     0.990808440     1.167282040 
H8 H    -0.038534960     0.976647660     0.949110730 
N3 N     0.799016300     0.123273050     0.399739850 
N4 N     0.633197880     0.049214300     0.750338570 
C13 C     0.745989780     0.068208100     0.594590600 
C14 C     0.745675830     0.155375410     0.364464490 
C15 C     0.635762250     0.136035540     0.518157700 
C16 C     0.575341200     0.169902870     0.484964070 
C17 C     0.570885640     0.078306950     0.731499140 
H9 H     0.631525400     0.212214180     0.321935700 
H10 H     0.556706240     0.129703330     0.423555200 
H11 H     0.488100370     0.193089300     0.688697540 
H12 H     0.798599400     0.197557460     0.203695020 
H13 H     0.881466630     0.138768750     0.281209010 
H14 H     0.590499090     0.009278850     0.895793630 
O1 O     0.793857170     0.040357190     0.623264010 
O2 O     0.471576010     0.055657060     0.884188660 

#END
data_-196.899_thym_phenan_2_17252 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.0345
_cell_length_b 9.2254
_cell_length_c 13.2697
_cell_angle_alpha 40.7586
_cell_angle_beta 32.1587
_cell_angle_gamma 40.1925
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.331220160    -0.008194730     0.282645800 
N2 N     0.208486720     0.429688220     0.110810320 
C1 C     0.390169650    -0.218528880     0.364066970 
C2 C     0.455104440    -0.430018420     0.342311080 
C3 C     0.457617920    -0.417814820     0.229351010 
C4 C     0.394861100    -0.172071390     0.020597590 
C5 C     0.334461930     0.043191560    -0.063811850 
C6 C     0.206351930     0.478259360    -0.122163170 
C7 C     0.145992730     0.672735990    -0.090403240 
C8 C     0.150123490     0.637976690     0.027933040 
C9 C     0.268106270     0.237425130     0.080780160 
C10 C     0.332907060     0.006198150     0.171527420 
C11 C     0.395712010    -0.196333640     0.139811500 
C12 C     0.269862310     0.252434440    -0.036223750 
H1 H     0.386682040    -0.222916440     0.452478960 
H2 H     0.501526760    -0.596976750     0.413408000 
H3 H     0.506461710    -0.575726650     0.207941220 
H4 H     0.443616720    -0.329941970    -0.000744970 
H5 H     0.334081620     0.060565730    -0.153893910 
H6 H     0.205928560     0.495735070    -0.212264710 
H7 H     0.096272300     0.848930690    -0.154014090 
H8 H     0.103205780     0.788522830     0.055556930 
N3 N     1.163746360     0.508330970     0.344481330 
N4 N     1.065538580     0.808305330     0.420803290 
C13 C     1.090597630     0.749147370     0.320671010 
C14 C     1.206955510     0.346183280     0.454896590 
C15 C     1.181610960     0.407474850     0.551169370 
C16 C     1.227113420     0.235459000     0.672424650 
C17 C     1.104696970     0.657851610     0.536890170 
H9 H     1.282521190     0.055147700     0.673138240 
H10 H     1.296744380     0.284861800     0.613029270 
H11 H     1.136191890     0.236594360     0.826889310 
H12 H     1.262954110     0.164835320     0.459033050 
H13 H     1.184495220     0.457340260     0.273716480 
H14 H     1.012384560     0.982001340     0.408415270 
O1 O     1.053400670     0.889910940     0.223009230 
O2 O     1.074793930     0.737253630     0.615940870 

#END
data_-196.862_thym_phenan_14_608623 
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 12.128
_cell_length_b 24.2477
_cell_length_c 7.8604
_cell_angle_alpha 90.0
_cell_angle_beta 41.8556
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.584196990     0.723464230     1.072676820 
N2 N     0.818548390     0.651793110     0.930955530 
C1 C     0.473069490     0.758153130     1.139959400 
C2 C     0.488669490     0.815948490     1.128698030 
C3 C     0.628101530     0.837867060     1.042350370 
C4 C     0.897656970     0.822486320     0.877294160 
C5 C     1.012845180     0.787251940     0.807727820 
C6 C     1.107619510     0.691195320     0.752521960 
C7 C     1.078836290     0.635451140     0.771833880 
C8 C     0.931468940     0.617963320     0.862715170 
C9 C     0.845300180     0.706595280     0.912885340 
C10 C     0.721548120     0.744441830     0.987736720 
C11 C     0.749832690     0.802189800     0.968642070 
C12 C     0.989983720     0.728734910     0.823508210 
H1 H     0.364173540     0.739696000     1.207379920 
H2 H     0.392529870     0.842057480     1.187045530 
H3 H     0.646018880     0.882145900     1.029938290 
H4 H     0.915566960     0.866756080     0.864997670 
H5 H     1.124522520     0.802834900     0.738750330 
H6 H     1.219339840     0.706760170     0.683539350 
H7 H     1.166369580     0.605396200     0.719051000 
H8 H     0.905481560     0.574145410     0.880003050 
N3 N     0.466534240     0.093840270     0.342289160 
N4 N     0.600696830     0.015378220     0.096613470 
C13 C     0.480275750     0.054299270     0.199395880 
C14 C     0.561651840     0.094302050     0.378513750 
C15 C     0.678223930     0.055969920     0.276920000 
C16 C     0.783650620     0.055358240     0.312654080 
C17 C     0.704001580     0.012061640     0.121494820 
H9 H     0.754209350     0.089964720     0.430040920 
H10 H     0.766385900     0.016990010     0.403383370 
H11 H     0.914685460     0.057429130     0.128828610 
H12 H     0.536065140     0.127885230     0.494919460 
H13 H     0.379998000     0.122998570     0.421154720 
H14 H     0.615857560    -0.014419950    -0.009585820 
O1 O     0.395800900     0.054288920     0.169306180 
O2 O     0.804520270    -0.024941250     0.018915030 

#END
data_-196.840_thym_phenan_14_512767 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 18.8195
_cell_length_b 16.316
_cell_length_c 8.5136
_cell_angle_alpha 90.0
_cell_angle_beta 37.074
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.767806300     0.541103070     0.989169240 
N2 N     0.912223400     0.662999820     0.618026450 
C1 C     0.699675050     0.482546140     1.165850830 
C2 C     0.736135560     0.425124720     1.215048240 
C3 C     0.849693530     0.430050490     1.070689650 
C4 C     1.044536630     0.500034920     0.723124770 
C5 C     1.115562210     0.559939810     0.540562540 
C6 C     1.145257610     0.679464620     0.311032190 
C7 C     1.099833000     0.732099800     0.280344830 
C8 C     0.982144750     0.720984830     0.439930260 
C9 C     0.955709630     0.610951340     0.650130380 
C10 C     0.879455020     0.546580070     0.846097000 
C11 C     0.925352080     0.491751830     0.879803620 
C12 C     1.073384540     0.616658750     0.499330330 
H1 H     0.610385140     0.480111550     1.277092080 
H2 H     0.675531470     0.378547370     1.363256290 
H3 H     0.882026480     0.387272410     1.101263290 
H4 H     1.076913850     0.457244850     0.753539780 
H5 H     1.205729760     0.565928790     0.422432810 
H6 H     1.235459570     0.685477410     0.192799150 
H7 H     1.152392230     0.781060460     0.137758910 
H8 H     0.943946910     0.761679090     0.419855700 
N3 N     0.346182320     0.371800820     0.046893700 
N4 N     0.498601320     0.388212580    -0.045594990 
C13 C     0.412454660     0.426787430     0.017871580 
C14 C     0.364154080     0.288220320     0.015531890 
C15 C     0.448646830     0.251849390    -0.046573310 
C16 C     0.470344430     0.161196500    -0.081869540 
C17 C     0.524234310     0.303973770    -0.081882070 
H9 H     0.408738000     0.128762220    -0.049667910 
H10 H     0.560195820     0.147150080    -0.278194360 
H11 H     0.461413130     0.137121350     0.053128590 
H12 H     0.305141200     0.253597090     0.044744510 
H13 H     0.282437680     0.397289860     0.092823330 
H14 H     0.549455890     0.425568460    -0.068873970 
O1 O     0.395928090     0.500109820     0.045536420 
O2 O     0.603413910     0.279379280    -0.137724040 

#END
data_-196.819_thym_phenan_14_103595 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 13.2754
_cell_length_b 24.093
_cell_length_c 6.8342
_cell_angle_alpha 90.0
_cell_angle_beta 131.3163
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.350670060     0.839720120     0.329516030 
N2 N     0.079232230     0.817129090    -0.012717280 
C1 C     0.480682730     0.849972710     0.493564810 
C2 C     0.580252540     0.808529370     0.621254020 
C3 C     0.540176100     0.753891440     0.572797950 
C4 C     0.354064570     0.685110420     0.340360520 
C5 C     0.220614180     0.674000520     0.172198290 
C6 C    -0.015302540     0.707663760    -0.127401800 
C7 C    -0.103331480     0.751640020    -0.240587370 
C8 C    -0.050249090     0.805786600    -0.175876000 
C9 C     0.166682130     0.774350190     0.099651300 
C10 C     0.310014540     0.786278280     0.280381240 
C11 C     0.402108770     0.741171650     0.398725060 
C12 C     0.123913020     0.718017540     0.048067620 
H1 H     0.509477780     0.893505560     0.528147900 
H2 H     0.685389010     0.819886830     0.753813380 
H3 H     0.613008390     0.720414340     0.666209520 
H4 H     0.426858860     0.651628980     0.433837300 
H5 H     0.184777860     0.631483970     0.128735440 
H6 H    -0.051202710     0.665143940    -0.170924070 
H7 H    -0.210906020     0.745292680    -0.376274710 
H8 H    -0.117493690     0.841329880    -0.262376110 
N3 N     0.135050030     0.927685180     0.038518780 
N4 N     0.099016580     1.012534740    -0.154556800 
C13 C     0.077527560     0.955798730    -0.191618570 
C14 C     0.205889100     0.953273490     0.277311870 
C15 C     0.225811670     1.008605150     0.309324190 
C16 C     0.302259900     1.037656200     0.566180300 
C17 C     0.169297220     1.042676570     0.079015940 
H9 H     0.338852550     1.008294000     0.722475170 
H10 H     0.387943440     1.060175390     0.615507840 
H11 H     0.239215050     1.068480320     0.558275850 
H12 H     0.244557480     0.925612050     0.438419520 
H13 H     0.122022300     0.886189130     0.020638600 
H14 H     0.059030680     1.035024390    -0.316454320 
O1 O     0.015698740     0.932835760    -0.400171960 
O2 O     0.179579220     1.092820100     0.079932620 

#END
data_-196.686_thym_phenan_14_446647 
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 12.8166
_cell_length_b 9.5767
_cell_length_c 24.0058
_cell_angle_alpha 90.0
_cell_angle_beta 32.1287
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.248403960     1.004918240     0.222155720 
N2 N     0.300042660     0.769794410     0.133889710 
C1 C     0.223639970     1.118098500     0.263921400 
C2 C     0.193194640     1.252518820     0.255549280 
C3 C     0.188808470     1.267482630     0.200544540 
C4 C     0.211799740     1.157881180     0.096396920 
C5 C     0.237280020     1.042297510     0.052956260 
C6 C     0.294639850     0.786331800     0.019845700 
C7 C     0.323273870     0.660387480     0.033249750 
C8 C     0.324612770     0.658191400     0.091289840 
C9 C     0.271774110     0.894027100     0.121333030 
C10 C     0.244520020     1.018186490     0.167934540 
C11 C     0.214742340     1.149071570     0.154662950 
C12 C     0.267761970     0.908104930     0.064155150 
H1 H     0.227732890     1.103200490     0.306967530 
H2 H     0.173909650     1.341076510     0.291822070 
H3 H     0.165682310     1.368856870     0.191886280 
H4 H     0.188792580     1.259235820     0.087674000 
H5 H     0.234963950     1.049551400     0.008902910 
H6 H     0.292357360     0.793530690    -0.024236340 
H7 H     0.344398290     0.564686720     0.000378060 
H8 H     0.346982490     0.560099440     0.103106330 
N3 N     0.266629860     0.737857710     0.772135810 
N4 N     0.096130300     0.874778900     0.911647860 
C13 C     0.093110740     0.756070060     0.880058890 
C14 C     0.424163540     0.827861940     0.703949800 
C15 C     0.424095700     0.943033670     0.736302560 
C16 C     0.592980350     1.042836590     0.664173220 
C17 C     0.248171100     0.972944230     0.849035880 
H9 H     0.715440310     1.009750460     0.582621310 
H10 H     0.548505410     1.147878520     0.671667560 
H11 H     0.644274150     1.050966740     0.684009360 
H12 H     0.548890300     0.799260680     0.622018360 
H13 H     0.270755690     0.652665320     0.745624450 
H14 H    -0.026977470     0.892929100     0.989730730 
O1 O    -0.044391320     0.676367690     0.939137230 
O2 O     0.228391470     1.072675210     0.888779010 

#END
data_-196.634_thym_phenan_2_455593 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 12.8372
_cell_length_b 4.1273
_cell_length_c 21.225
_cell_angle_alpha 92.8737
_cell_angle_beta 90.2573
_cell_angle_gamma 41.2531
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.780710830     0.102577530     0.814260290 
N2 N     0.539251160     0.506266960     0.735812940 
C1 C     0.895338630    -0.089953290     0.852235780 
C2 C     0.897662520    -0.186364950     0.915239330 
C3 C     0.773094300    -0.073794340     0.938952030 
C4 C     0.515147360     0.258160430     0.921834060 
C5 C     0.396392280     0.456853290     0.883277440 
C6 C     0.278906660     0.752689490     0.778428140 
C7 C     0.289567830     0.830351620     0.717679800 
C8 C     0.423060560     0.699583460     0.698788380 
C9 C     0.530248370     0.428094910     0.795533430 
C10 C     0.657743360     0.214960950     0.836959580 
C11 C     0.648163620     0.132707190     0.899890640 
C12 C     0.400652680     0.546671670     0.819500110 
H1 H     0.992275360    -0.175389140     0.832250900 
H2 H     0.995663580    -0.345170110     0.943841240 
H3 H     0.769359660    -0.141323210     0.987201500 
H4 H     0.511331570     0.190952050     0.970084460 
H5 H     0.295943970     0.551252570     0.900131130 
H6 H     0.178396620     0.847230770     0.795264060 
H7 H     0.198370510     0.987764400     0.684802180 
H8 H     0.434568460     0.756988960     0.651045480 
N3 N     0.366697220     1.219985780     0.443070490 
N4 N     0.168266980     1.359574010     0.483365300 
C13 C     0.308073030     1.194253390     0.494955100 
C14 C     0.294277380     1.389741580     0.386319660 
C15 C     0.158176030     1.548737190     0.375964460 
C16 C     0.076521120     1.735593480     0.314845940 
C17 C     0.084954120     1.539204810     0.427588400 
H9 H     0.141065450     1.727947840     0.280196270 
H10 H     0.065364650     1.513524250     0.295037340 
H11 H    -0.043623470     2.113127200     0.322165580 
H12 H     0.354753870     1.386793950     0.350419950 
H13 H     0.468661270     1.102362020     0.449390760 
H14 H     0.120377030     1.348880810     0.519728510 
O1 O     0.372930170     1.043650800     0.544534510 
O2 O    -0.037226010     1.671415550     0.424726110 

#END
data_-196.621_thym_phenan_14_38418 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 17.0497
_cell_length_b 7.4014
_cell_length_c 25.165
_cell_angle_alpha 90.0
_cell_angle_beta 28.0602
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.578797450     0.263430110     0.532159460 
N2 N     0.305388030     0.433289810     0.739765100 
C1 C     0.708710740     0.182194570     0.432914960 
C2 C     0.720922030     0.137984850     0.371332380 
C3 C     0.589741560     0.181853020     0.416977980 
C4 C     0.307921720     0.317784790     0.574914530 
C5 C     0.173461630     0.401219490     0.677008620 
C6 C     0.030176070     0.529329840     0.841869880 
C7 C     0.032366860     0.565728390     0.894170420 
C8 C     0.173938070     0.514466100     0.838981670 
C9 C     0.304832330     0.396827290     0.687533530 
C10 C     0.449198740     0.307122030     0.577911730 
C11 C     0.448512790     0.268739180     0.522923960 
C12 C     0.168259670     0.442749530     0.735724470 
H1 H     0.810554420     0.149158250     0.398852760 
H2 H     0.831397900     0.071150750     0.290186970 
H3 H     0.593118750     0.150768620     0.372824920 
H4 H     0.311216800     0.286632410     0.530821380 
H5 H     0.067338730     0.438024070     0.716004870 
H6 H    -0.076015340     0.566156380     0.880920060 
H7 H    -0.071394760     0.632051240     0.975699220 
H8 H     0.179048830     0.541523620     0.878374530 
N3 N     0.342604320     0.631598350     0.411778490 
N4 N     0.134677260     0.552629700     0.477246200 
C13 C     0.177339060     0.579374750     0.504493500 
C14 C     0.452193290     0.653960220     0.304554770 
C15 C     0.408203840     0.627052280     0.279742420 
C16 C     0.524348480     0.650325920     0.164104050 
C17 C     0.236084870     0.571622500     0.371340370 
H9 H     0.648143550     0.692442840     0.103226520 
H10 H     0.536300040     0.524256580     0.134631390 
H11 H     0.476183090     0.751154930     0.165111360 
H12 H     0.576910600     0.695112560     0.241254460 
H13 H     0.379178330     0.652323890     0.427754230 
H14 H     0.015341120     0.514444130     0.541927770 
O1 O     0.082344570     0.559907770     0.598253270 
O2 O     0.179917590     0.542948990     0.360866420 

#END
data_-196.598_thym_phenan_15_2178230 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 17.5715
_cell_length_b 11.37
_cell_length_c 18.7565
_cell_angle_alpha 90.0
_cell_angle_beta 58.3764
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.248211700     1.217578100     0.646501550 
N2 N     0.339527950     1.421459300     0.568683950 
C1 C     0.204920010     1.119594200     0.682948700 
C2 C     0.213557040     1.014405250     0.639691010 
C3 C     0.270554440     1.013120270     0.554136540 
C4 C     0.378346720     1.120318480     0.423840890 
C5 C     0.423212600     1.220569690     0.385572640 
C6 C     0.457370960     1.430378480     0.394884320 
C7 C     0.443512170     1.527863760     0.443719800 
C8 C     0.383543980     1.518380750     0.530742190 
C9 C     0.352537420     1.325164550     0.521482670 
C10 C     0.304314160     1.217507150     0.562571840 
C11 C     0.318060090     1.116065130     0.512782930 
C12 C     0.411617830     1.325038780     0.433021670 
H1 H     0.160361100     1.123122610     0.750595430 
H2 H     0.175939770     0.937049440     0.673590400 
H3 H     0.279594180     0.934222400     0.517935550 
H4 H     0.387362050     1.041468230     0.387621050 
H5 H     0.468760000     1.223321390     0.318217090 
H6 H     0.502930970     1.433183090     0.327512240 
H7 H     0.477475020     1.610267620     0.416638840 
H8 H     0.371289630     1.594049140     0.570860450 
N3 N     0.173862800     0.408994210     0.758950080 
N4 N     0.075805140     0.447117280     0.899076890 
C13 C     0.131428590     0.364994280     0.840027030 
C14 C     0.161898590     0.521621710     0.739294710 
C15 C     0.107330820     0.600260710     0.797753230 
C16 C     0.092945000     0.723301670     0.778403800 
C17 C     0.058912390     0.563558080     0.885866450 
H9 H     0.132549010     0.740789580     0.711217490 
H10 H     0.022477540     0.738323730     0.800549760 
H11 H     0.111038750     0.787459930     0.810460320 
H12 H     0.199746400     0.542652390     0.673143080 
H13 H     0.214979420     0.352006280     0.713851700 
H14 H     0.043233900     0.419512700     0.959300040 
O1 O     0.142383740     0.265805670     0.856483620 
O2 O     0.007828740     0.625277200     0.944695970 

#END
data_-196.591_thym_phenan_14_320307 
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 10.4849
_cell_length_b 12.6138
_cell_length_c 13.567
_cell_angle_alpha 90.0
_cell_angle_beta 60.4655
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.810464180     0.907342480     0.470295440 
N2 N     0.534240550     0.827845370     0.613657600 
C1 C     0.941966750     0.946334360     0.402020200 
C2 C     0.974563990     1.055423040     0.387557540 
C3 C     0.862904720     1.126137540     0.448117230 
C4 C     0.599877200     1.157279750     0.587307560 
C5 C     0.464053460     1.118202230     0.657752930 
C6 C     0.297610050     0.963449460     0.741428590 
C7 C     0.278926710     0.855213930     0.748581540 
C8 C     0.401682170     0.790834620     0.682448900 
C9 C     0.554061650     0.933908920     0.605869640 
C10 C     0.699917310     0.975889210     0.530162290 
C11 C     0.720713090     1.087675390     0.522001330 
C12 C     0.437595080     1.006201650     0.668892260 
H1 H     1.028111030     0.888653630     0.355250540 
H2 H     1.085137940     1.082026210     0.329981370 
H3 H     0.882399370     1.211013490     0.440016390 
H4 H     0.619312280     1.242148290     0.579179610 
H5 H     0.372946730     1.171246530     0.706984440 
H6 H     0.206437560     1.016472130     0.790683250 
H7 H     0.173047020     0.819520980     0.803375910 
H8 H     0.390097490     0.705020760     0.686398420 
N3 N     0.208823610     0.320563320     0.533445660 
N4 N     0.129535060     0.493514810     0.550229480 
C13 C     0.120257400     0.391550770     0.516375130 
C14 C     0.296470800     0.348341010     0.578726840 
C15 C     0.304060020     0.448155720     0.611077610 
C16 C     0.398163500     0.480842600     0.660615530 
C17 C     0.214822630     0.530138600     0.597147980 
H9 H     0.458761130     0.413477740     0.667434820 
H10 H     0.476559630     0.541890560     0.608501550 
H11 H     0.331531250     0.515338050     0.744800710 
H12 H     0.359113990     0.283871950     0.586633060 
H13 H     0.205641220     0.245283010     0.509777480 
H14 H     0.066953830     0.548452340     0.539661230 
O1 O     0.043907550     0.366208470     0.476347390 
O2 O     0.211107930     0.622884930     0.622707160 

#END
data_-196.499_thym_phenan_2_735420 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.1006
_cell_length_b 8.9367
_cell_length_c 14.8832
_cell_angle_alpha 37.9463
_cell_angle_beta 69.1362
_cell_angle_gamma 70.9653
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.244558360     0.139332180     1.061720580 
N2 N     0.100348070     0.245895920     0.887787600 
C1 C     0.314648250     0.089337930     1.143794460 
C2 C     0.454191830     0.151655010     1.096966340 
C3 C     0.522245010     0.272159140     0.957118610 
C4 C     0.516192280     0.453990090     0.719284300 
C5 C     0.445322570     0.506285730     0.633789640 
C6 C     0.227164080     0.490057240     0.601226390 
C7 C     0.091017830     0.419980480     0.658953280 
C8 C     0.032561250     0.297808470     0.803577220 
C9 C     0.234007940     0.313696070     0.832451650 
C10 C     0.310163550     0.257412170     0.924298130 
C11 C     0.451020440     0.328921310     0.865900610 
C12 C     0.303246150     0.438034900     0.687661710 
H1 H     0.258290470    -0.005910680     1.253773590 
H2 H     0.505536440     0.104938890     1.170166940 
H3 H     0.629793960     0.324327820     0.915795930 
H4 H     0.623752720     0.506053350     0.677965040 
H5 H     0.495165360     0.600958240     0.522881230 
H6 H     0.276974950     0.584727700     0.490287290 
H7 H     0.029340240     0.456837620     0.595833480 
H8 H    -0.074825530     0.240251070     0.852025000 
N3 N     0.928048130     1.069496760     0.379471480 
N4 N     0.689108700     1.008881790     0.467255930 
C13 C     0.814351100     0.998133320     0.490937030 
C14 C     0.917724500     1.142342950     0.258903340 
C15 C     0.794730000     1.151314820     0.237949940 
C16 C     0.780043460     1.229781280     0.108068060 
C17 C     0.667028210     1.080144900     0.348817070 
H9 H     0.881294490     1.279378880     0.032930300 
H10 H     0.741952140     1.083890550     0.145040640 
H11 H     0.701789650     1.386309300     0.046161360 
H12 H     1.016017600     1.192416040     0.181611180 
H13 H     1.021576480     1.064107060     0.392365810 
H14 H     0.602765500     0.958791240     0.545358870 
O1 O     0.824819190     0.934133860     0.596446830 
O2 O     0.549724090     1.079761520     0.343694910 

#END
data_-196.496_thym_phenan_14_499318 
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 9.2637
_cell_length_b 7.586
_cell_length_c 111.8323
_cell_angle_alpha 90.0
_cell_angle_beta 11.7388
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.526361160     0.824451840     0.268597250 
N2 N    -0.185265650     0.909938690     0.305526790 
C1 C     0.860285180     0.783413240     0.251507670 
C2 C     0.515703950     0.736223010     0.290157460 
C3 C    -0.214116500     0.732386890     0.349452750 
C4 C    -1.351024970     0.773958620     0.430705420 
C5 C    -1.700941030     0.816068150     0.448867370 
C6 C    -1.670389870     0.907466960     0.425027140 
C7 C    -1.276405450     0.951541030     0.383157350 
C8 C    -0.531628390     0.950597220     0.323738920 
C9 C    -0.565595710     0.866414810     0.346167190 
C10 C    -0.189836800     0.821285420     0.326668080 
C11 C    -0.591045740     0.775436730     0.369525520 
C12 C    -1.320409080     0.863135220     0.407377680 
H1 H     1.436734800     0.787489020     0.204415210 
H2 H     0.823077460     0.704040320     0.273119930 
H3 H    -0.504666380     0.696752690     0.381040010 
H4 H    -1.641702270     0.738434030     0.462302040 
H5 H    -2.276345210     0.814778380     0.495237760 
H6 H    -2.245939130     0.906216290     0.471404630 
H7 H    -1.526705960     0.986299670     0.395059510 
H8 H    -0.206922860     0.984925550     0.289709240 
N3 N    -0.470246980     0.124741940     0.827353200 
N4 N    -1.643111480     0.051754490     0.925608630 
C13 C    -1.089244070     0.058005050     0.872557750 
C14 C    -0.412832210     0.179125220     0.834421730 
C15 C    -0.959025570     0.172115860     0.886494990 
C16 C    -0.913392160     0.230110110     0.895590670 
C17 C    -1.641402840     0.103486270     0.937551330 
H9 H    -0.382145770     0.277663650     0.854687990 
H10 H    -1.294604260     0.335371820     0.928334300 
H11 H    -1.045757980     0.121577160     0.912358300 
H12 H     0.105655970     0.228047450     0.794915630 
H13 H    -0.052851640     0.131907320     0.787883520 
H14 H    -2.107309940     0.003964420     0.960067260 
O1 O    -1.133328810     0.010916380     0.865813000 
O2 O    -2.175132040     0.089843550     0.986866730 

#END
data_-196.492_thym_phenan_14_564774 
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 9.0662
_cell_length_b 12.8637
_cell_length_c 16.4433
_cell_angle_alpha 90.0
_cell_angle_beta 53.2829
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.086762480     0.393798810    -0.187410950 
N2 N     1.253106860     0.262146380    -0.131882040 
C1 C     1.005837500     0.456865610    -0.212971370 
C2 C     0.839718650     0.509573050    -0.142654980 
C3 C     0.755926040     0.494748920    -0.040904960 
C4 C     0.757397050     0.409248390     0.094347440 
C5 C     0.839126840     0.344483840     0.121654460 
C6 C     1.096269350     0.225266170     0.072726490 
C7 C     1.258628760     0.178008130    -0.002818040 
C8 C     1.331226740     0.199367250    -0.104360680 
C9 C     1.093750610     0.309026690    -0.058490670 
C10 C     1.005903630     0.378539890    -0.087810560 
C11 C     0.837963820     0.427912780    -0.010419690 
C12 C     1.008401730     0.292942870     0.046493740 
H1 H     1.075101360     0.467157110    -0.293875790 
H2 H     0.780743150     0.560287550    -0.168916520 
H3 H     0.627792230     0.533635580     0.016295320 
H4 H     0.629229420     0.448070000     0.151558640 
H5 H     0.777531940     0.330607160     0.201077990 
H6 H     1.034707650     0.211349590     0.152159550 
H7 H     1.330032840     0.125577580     0.014437540 
H8 H     1.459351180     0.163075210    -0.165624370 
N3 N     0.520334430     0.338723430     0.675226750 
N4 N     0.788161500     0.434785190     0.587269670 
C13 C     0.636183190     0.402929950     0.681675960 
C14 C     0.552494430     0.310027660     0.585090940 
C15 C     0.701317950     0.341991830     0.493911340 
C16 C     0.740200830     0.312126890     0.394627300 
C17 C     0.833879660     0.410210230     0.491310620 
H9 H     0.633208200     0.261054000     0.405877470 
H10 H     0.749032500     0.381082010     0.353031990 
H11 H     0.872759350     0.272427870     0.346083370 
H12 H     0.449171780     0.259576150     0.592738430 
H13 H     0.407566980     0.313774380     0.742305810 
H14 H     0.877254820     0.481764440     0.587670010 
O1 O     0.606272780     0.427719390     0.761342620 
O2 O     0.973376650     0.444590400     0.414694930 

#END
data_-196.470_thym_phenan_2_198432 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 7.8077
_cell_length_b 13.2435
_cell_length_c 10.2816
_cell_angle_alpha 106.2509
_cell_angle_beta 114.1229
_cell_angle_gamma 113.0381
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     1.130328340     0.914982730     0.841022190 
N2 N     1.397303890     1.001747870     1.177139750 
C1 C     1.002764860     0.874582250     0.680739390 
C2 C     0.940694550     0.946490430     0.619708560 
C3 C     1.017247360     1.066354130     0.733569790 
C4 C     1.238815150     1.237032210     1.030753850 
C5 C     1.369983920     1.279671660     1.196006500 
C6 C     1.563441530     1.243864950     1.421405140 
C7 C     1.613006950     1.164982320     1.466176110 
C8 C     1.524998810     1.044299410     1.338182640 
C9 C     1.347441450     1.078226090     1.131526660 
C10 C     1.206452690     1.032408430     0.954041390 
C11 C     1.153977480     1.113063340     0.906075670 
C12 C     1.427508100     1.201964770     1.250561200 
H1 H     0.944724170     0.779554160     0.593577330 
H2 H     0.835296850     0.907414980     0.486253890 
H3 H     0.974246040     1.125582760     0.692888690 
H4 H     1.195743800     1.296245840     0.990120020 
H5 H     1.433730210     1.373590450     1.289880720 
H6 H     1.627228880     1.337794360     1.515355620 
H7 H     1.716879240     1.193917990     1.596120890 
H8 H     1.561411290     0.979961640     1.369940610 
N3 N     0.826754000     0.286938750     0.129916480 
N4 N     0.897934020     0.480135020     0.287811120 
C13 C     0.907985790     0.377790660     0.286690870 
C14 C     0.744743920     0.297128960    -0.009205170 
C15 C     0.736185200     0.397564860    -0.005523340 
C16 C     0.648150540     0.411465100    -0.154506740 
C17 C     0.818027220     0.499877920     0.153933970 
H9 H     0.593285300     0.330338660    -0.265362390 
H10 H     0.502783810     0.417373850    -0.181496550 
H11 H     0.780579510     0.500447010    -0.130651450 
H12 H     0.687497540     0.218293460    -0.122389220 
H13 H     0.830602640     0.210526990     0.123283790 
H14 H     0.955330140     0.549252780     0.399271580 
O1 O     0.979269850     0.367646700     0.407916450 
O2 O     0.820143110     0.595462610     0.174937220 

#END
data_-196.468_thym_phenan_14_17411 
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 7.047
_cell_length_b 9.8661
_cell_length_c 25.6364
_cell_angle_alpha 90.0
_cell_angle_beta 57.9385
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.306766990     0.936335950     0.149054450 
N2 N    -0.378944380     1.204765700     0.184958560 
C1 C    -0.274249350     0.807990290     0.131934100 
C2 C    -0.422443960     0.730991470     0.122789710 
C3 C    -0.613210480     0.792796980     0.132200210 
C4 C    -0.849827120     0.999867380     0.161105350 
C5 C    -0.885377870     1.131822750     0.178786110 
C6 C    -0.760995170     1.342089170     0.205722790 
C7 C    -0.604220790     1.406992390     0.213219610 
C8 C    -0.415402490     1.333043650     0.202152280 
C9 C    -0.531478890     1.139903570     0.177427470 
C10 C    -0.493377550     0.998157430     0.158472690 
C11 C    -0.654211860     0.929873710     0.150547700 
C12 C    -0.728243860     1.204968850     0.187374950 
H1 H    -0.122138940     0.761746170     0.124811990 
H2 H    -0.385395430     0.625873370     0.108706450 
H3 H    -0.732646030     0.737863310     0.125729240 
H4 H    -0.969341900     0.944950770     0.154673760 
H5 H    -1.033771290     1.184325910     0.186730260 
H6 H    -0.909410570     1.394650640     0.213681640 
H7 H    -0.623705970     1.512239310     0.227255230 
H8 H    -0.288820380     1.381772360     0.207735020 
N3 N    -0.377933230     0.655084720     0.476591370 
N4 N    -0.046102850     0.663615770     0.474013070 
C13 C    -0.227923410     0.584938830     0.486106540 
C14 C    -0.349651400     0.788159190     0.457410780 
C15 C    -0.171412470     0.863101900     0.445932580 
C16 C    -0.135814440     1.007906960     0.425006120 
C17 C    -0.001225230     0.799396010     0.454352720 
H9 H    -0.271887370     1.044131850     0.420065770 
H10 H    -0.124895560     1.073371690     0.457732770 
H11 H     0.022136050     1.019480330     0.380868400 
H12 H    -0.481491770     0.828485280     0.452120950 
H13 H    -0.513262750     0.601637630     0.484953340 
H14 H     0.068593290     0.617235270     0.480203400 
O1 O    -0.254818520     0.468085500     0.503059390 
O2 O     0.167126170     0.854955610     0.445665470 

#END
data_-196.463_thym_phenan_5_346433 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,-z
_cell_length_a 27.1284
_cell_length_b 7.0336
_cell_length_c 8.8127
_cell_angle_alpha 90.0
_cell_angle_beta 119.1791
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.940079800     0.448126450     1.292996790 
N2 N     0.858730500     0.437467860     1.395125400 
C1 C     0.979007590     0.451316930     1.244299920 
C2 C     1.003815580     0.287430760     1.218495480 
C3 C     0.986583290     0.112753670     1.245477660 
C4 C     0.925394750    -0.074367880     1.327919870 
C5 C     0.885418790    -0.079617220     1.378211840 
C6 C     0.820139900     0.090955450     1.454610260 
C7 C     0.798954030     0.260600660     1.475721510 
C8 C     0.819881990     0.430474560     1.444034510 
C9 C     0.879862150     0.272001970     1.373911710 
C10 C     0.922821290     0.277626840     1.319995070 
C11 C     0.945070610     0.103185130     1.297672220 
C12 C     0.861715510     0.092260660     1.402426000 
H1 H     0.991811970     0.591247620     1.223869870 
H2 H     1.035611850     0.300358330     1.178424300 
H3 H     1.004383890    -0.017797140     1.227236250 
H4 H     0.943206850    -0.204922200     1.309789710 
H5 H     0.870680010    -0.214416750     1.400973040 
H6 H     0.805386500    -0.043839350     1.477413090 
H7 H     0.766989510     0.265169780     1.515634370 
H8 H     0.803904940     0.566646080     1.459743140 
N3 N    -0.699896100     0.424169940    -0.053472880 
N4 N    -0.698551360     0.096423840    -0.053792590 
C13 C    -0.722329270     0.258188770    -0.026618260 
C14 C    -0.658516310     0.427839370    -0.101383340 
C15 C    -0.635861420     0.268619920    -0.127048750 
C16 C    -0.590867690     0.267885340    -0.179243460 
C17 C    -0.656403730     0.084291240    -0.102613050 
H9 H    -0.579160250     0.412340520    -0.194361140 
H10 H    -0.553097950     0.194098130    -0.082301560 
H11 H    -0.605156230     0.191651870    -0.301746060 
H12 H    -0.645441480     0.568591390    -0.117219220 
H13 H    -0.715961570     0.545619070    -0.034830120 
H14 H    -0.713461230    -0.028666580    -0.036014830 
O1 O    -0.758614840     0.256824770     0.015726210 
O2 O    -0.639764100    -0.069680970    -0.121423590 

#END
data_-196.457_thym_phenan_15_706634 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 17.2973
_cell_length_b 6.9994
_cell_length_c 26.669
_cell_angle_alpha 90.0
_cell_angle_beta 67.6853
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.047499210     0.611452270     0.858657810 
N2 N     0.123812490     0.725956740     0.927715460 
C1 C     0.010275950     0.556734850     0.826064070 
C2 C    -0.076754710     0.534201920     0.842432910 
C3 C    -0.126395890     0.571327990     0.895638110 
C4 C    -0.137339430     0.670784750     0.987668440 
C5 C    -0.099821200     0.726993950     1.021629290 
C6 C     0.029783110     0.805506380     1.036967880 
C7 C     0.115436490     0.822536020     1.016345780 
C8 C     0.159545720     0.780735300     0.961136820 
C9 C     0.039799440     0.708714400     0.947438150 
C10 C    -0.000498490     0.648237870     0.910974220 
C11 C    -0.089039420     0.630096910     0.931791490 
C12 C    -0.010823720     0.747363030     1.002575640 
H1 H     0.051017140     0.528430270     0.784247620 
H2 H    -0.103214250     0.488723920     0.813506300 
H3 H    -0.193814810     0.556200860     0.910254680 
H4 H    -0.204745280     0.655569190     1.002303450 
H5 H    -0.136678320     0.757579100     1.063898160 
H6 H    -0.007052930     0.836098010     1.079252740 
H7 H     0.148775860     0.866842570     1.041533140 
H8 H     0.227292310     0.792938150     0.943751630 
N3 N     0.250517800     1.117763550     0.672465130 
N4 N     0.109919510     1.046363460     0.709456900 
C13 C     0.179875830     1.070162460     0.662284330 
C14 C     0.251047720     1.139417250     0.723723070 
C15 C     0.182193480     1.115781520     0.769168000 
C16 C     0.180753110     1.138196190     0.825439390 
C17 C     0.103659510     1.064866230     0.763394980 
H9 H     0.242495880     1.175072180     0.824729820 
H10 H     0.136624950     1.249654540     0.847448000 
H11 H     0.159861370     1.006389620     0.848657760 
H12 H     0.311097920     1.176826060     0.724918880 
H13 H     0.302968870     1.136770140     0.639206280 
H14 H     0.056642680     1.011379210     0.704311990 
O1 O     0.180178310     1.051844720     0.617057010 
O2 O     0.037214670     1.039286000     0.800786570 

#END
data_-196.414_thym_phenan_2_1050571 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.1508
_cell_length_b 48.9686
_cell_length_c 29.3208
_cell_angle_alpha 174.2555
_cell_angle_beta 156.7728
_cell_angle_gamma 27.7143
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.528073540     0.025313350    -0.572961170 
N2 N     0.554110010     0.292600950    -0.198422610 
C1 C     0.517774500    -0.098627900    -0.744223210 
C2 C     0.690901210     0.161269290    -0.172629060 
C3 C     0.883077040     0.570000790     0.614017170 
C4 C     1.096613790     1.136848010     1.630542970 
C5 C     1.109504810     1.268276530     1.814760530 
C6 C     0.936478070     1.116955230     1.380492400 
C7 C     0.756485640     0.834374900     0.770563890 
C8 C     0.568667150     0.424174020    -0.011665140 
C9 C     0.729554970     0.566787900     0.394536020 
C10 C     0.715822120     0.425654080     0.196781620 
C11 C     0.900793940     0.714804070     0.822028660 
C12 C     0.927561550     0.988746420     1.205935020 
H1 H     0.363950650    -0.423073160    -1.370399390 
H2 H     0.671334620     0.038968740    -0.354830120 
H3 H     1.021225920     0.782876800     1.077164080 
H4 H     1.234865180     1.349764650     2.093798780 
H5 H     1.258174330     1.588119080     2.427832220 
H6 H     1.085163930     1.436845000     1.993630570 
H7 H     0.757279920     0.921546200     0.881868930 
H8 H     0.424046940     0.194274270    -0.505371350 
N3 N     0.081200840     0.323409750    -0.456791450 
N4 N     0.419286740     0.985247470     0.869213980 
C13 C     0.248271330     0.584378120     0.112542920 
C14 C     0.084448520     0.448596230    -0.289229070 
C15 C     0.252465590     0.840621440     0.451954100 
C16 C     0.260966020     0.986294980     0.653334160 
C17 C     0.439022310     1.144647650     1.103912580 
H9 H     0.114900650     0.734642190     0.124433300 
H10 H     0.225603530     1.165354070     0.932870050 
H11 H     0.454083470     1.182750940     1.080135100 
H12 H    -0.058281130     0.208207770    -0.798304460 
H13 H    -0.047148930     0.027971280    -1.017414460 
H14 H     0.545663140     1.188416190     1.307283540 
O1 O     0.243227850     0.470666930    -0.042302080 
O2 O     0.600682070     1.506933970     1.797569960 

#END
data_-196.395_thym_phenan_60_804195 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 29.3126
_cell_length_b 7.748
_cell_length_c 13.3183
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.410932050     0.767566680     0.491507160 
N2 N     0.330652510     0.632103430     0.417040510 
C1 C     0.449094120     0.832699810     0.527969700 
C2 C     0.453748580     0.897079880     0.626304270 
C3 C     0.416327620     0.892117120     0.688596730 
C4 C     0.334720400     0.814906610     0.713657080 
C5 C     0.295243650     0.748383110     0.677035470 
C6 C     0.252032210     0.615025310     0.536175880 
C7 C     0.251573600     0.555956860     0.438758590 
C8 C     0.292070670     0.567706980     0.382315740 
C9 C     0.331563080     0.690488600     0.512525560 
C10 C     0.373953110     0.762031310     0.551846840 
C11 C     0.374883890     0.823537800     0.652481810 
C12 C     0.292598850     0.684778990     0.576146570 
H1 H     0.478115960     0.834964520     0.477114620 
H2 H     0.486135620     0.948870160     0.651405780 
H3 H     0.418163930     0.940042850     0.765062170 
H4 H     0.336537270     0.862903930     0.790095540 
H5 H     0.264933650     0.742184780     0.723659740 
H6 H     0.221702930     0.608811390     0.582776300 
H7 H     0.221053050     0.501546770     0.405515970 
H8 H     0.292689560     0.522045530     0.305107090 
N3 N     0.456238570     0.446768430     0.668555980 
N4 N     0.393484910     0.370986000     0.763149560 
C13 C     0.436432440     0.445555350     0.763311330 
C14 C     0.435582480     0.380859060     0.583811260 
C15 C     0.393736450     0.308580070     0.585265350 
C16 C     0.370360180     0.235903130     0.494467580 
C17 C     0.369425660     0.300323300     0.681506900 
H9 H     0.391485380     0.249899850     0.427435420 
H10 H     0.362622610     0.099059450     0.505065790 
H11 H     0.337767970     0.300737950     0.481429480 
H12 H     0.455456790     0.391459160     0.515508350 
H13 H     0.487617350     0.499741820     0.665209010 
H14 H     0.377500470     0.366915000     0.830455100 
O1 O     0.454958740     0.503623610     0.837230000 
O2 O     0.331660810     0.238960890     0.693522980 

#END
data_-196.341_thym_phenan_2_919677 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 13.9455
_cell_length_b 7.011
_cell_length_c 26.5921
_cell_angle_alpha 47.9667
_cell_angle_beta 62.982
_cell_angle_gamma 107.1055
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.845549350     1.039888420     0.778032800 
N2 N     0.900985560     0.807090080     0.882704170 
C1 C     0.818702420     1.152288940     0.728225140 
C2 C     0.784000480     1.342269280     0.711084500 
C3 C     0.777549290     1.416213460     0.748345550 
C4 C     0.800276980     1.368929310     0.842817100 
C5 C     0.827410930     1.254206700     0.894357540 
C6 C     0.890796410     0.939340720     0.962677290 
C7 C     0.923569200     0.755890860     0.974712710 
C8 C     0.927178270     0.697028970     0.932933800 
C9 C     0.868733030     0.987520890     0.870332190 
C10 C     0.839441810     1.110410880     0.815072720 
C11 C     0.805453760     1.300526420     0.802071780 
C12 C     0.862147190     1.061651250     0.909429430 
H1 H     0.824633800     1.090309060     0.699585830 
H2 H     0.763135840     1.426621410     0.669522530 
H3 H     0.751412750     1.562198370     0.737054770 
H4 H     0.774003750     1.514552730     0.831635420 
H5 H     0.823294760     1.306580710     0.925083130 
H6 H     0.886666900     0.991593680     0.993444210 
H7 H     0.946219380     0.657982370     1.015129070 
H8 H     0.952718220     0.552657770     0.941332040 
N3 N     0.441672390    -0.002081280     0.454423670 
N4 N     0.454074480    -0.298251550     0.444489870 
C13 C     0.468032380    -0.206927100     0.475657400 
C14 C     0.406197560     0.100512530     0.407237860 
C15 C     0.393383460     0.009303350     0.377297470 
C16 C     0.354849300     0.116281120     0.325934910 
C17 C     0.418490090    -0.208430080     0.396066710 
H9 H     0.337526790     0.274061180     0.316825600 
H10 H     0.512102020     0.449761410     0.203058310 
H11 H     0.185152240    -0.295601250     0.417555100 
H12 H     0.388990560     0.260069300     0.395999740 
H13 H     0.451036670     0.071449470     0.475611250 
H14 H     0.472037010    -0.448174460     0.458294170 
O1 O     0.499513820    -0.294447600     0.516893650 
O2 O     0.410477110    -0.309466720     0.373182420 

#END
data_-196.213_thym_phenan_15_1713254 
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 39.3031
_cell_length_b 7.0291
_cell_length_c 26.7834
_cell_angle_alpha 90.0
_cell_angle_beta 156.5308
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.144252240     0.974719300     0.334885990 
N2 N     0.195258810     0.970248580     0.304870530 
C1 C     0.119856060     0.974944320     0.349216010 
C2 C     0.107911050     0.809207760     0.361828210 
C3 C     0.122481460     0.635886110     0.359141330 
C4 C     0.164740960     0.453462370     0.340334320 
C5 C     0.189779290     0.451249370     0.325517640 
C6 C     0.226797130     0.626741060     0.297616700 
C7 C     0.236350950     0.797958990     0.286216860 
C8 C     0.219638310     0.966207470     0.290526870 
C9 C     0.185658110     0.803214730     0.316187300 
C10 C     0.158718470     0.805571240     0.332028020 
C11 C     0.148613350     0.629478450     0.343944350 
C12 C     0.200849870     0.624889870     0.313120300 
H1 H     0.108825460     1.113868070     0.351039340 
H2 H     0.087752390     0.819709410     0.373297410 
H3 H     0.114226640     0.504016380     0.368548820 
H4 H     0.156446440     0.321582910     0.349665660 
H5 H     0.201887080     0.317599560     0.322821250 
H6 H     0.238907850     0.493096090     0.294899720 
H7 H     0.256187340     0.804954890     0.274201050 
H8 H     0.226652080     1.103561070     0.281726680 
N3 N     0.026209480     0.419426120     0.476340970 
N4 N     0.027813210     0.091508670     0.476790020 
C13 C     0.013467670     0.252700490     0.486024250 
C14 C     0.050594240     0.424273480     0.459710130 
C15 C     0.064331570     0.265596020     0.451062980 
C16 C     0.090825300     0.266139680     0.432916520 
C17 C     0.052667490     0.080566030     0.459845330 
H9 H     0.097088680     0.411023770     0.427107110 
H10 H     0.151874240     0.192836610     0.510234890 
H11 H     0.044279380     0.189989190     0.347311610 
H12 H     0.057906750     0.565487610     0.453921730 
H13 H     0.016577170     0.540494540     0.482759180 
H14 H     0.019346340    -0.034085500     0.483187310 
O1 O    -0.007826430     0.250303450     0.500825030 
O2 O     0.062821610    -0.073031390     0.453540530 

#END
data_-196.150_thym_phenan_2_523743 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 13.1493
_cell_length_b 4.0062
_cell_length_c 15.8784
_cell_angle_alpha 106.8374
_cell_angle_beta 97.1021
_cell_angle_gamma 67.4947
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.337805750     0.789282650     0.350555390 
N2 N     0.249717320     0.767589640     0.182821720 
C1 C     0.378986670     0.799596140     0.430994810 
C2 C     0.324979710     0.783763900     0.500172380 
C3 C     0.222961310     0.755742690     0.483281940 
C4 C     0.070084400     0.715206040     0.376461990 
C5 C     0.026747280     0.704718760     0.294007930 
C6 C     0.042660850     0.711650540     0.140043600 
C7 C     0.103137240     0.729196820     0.077758100 
C8 C     0.206697440     0.757102400     0.102904120 
C9 C     0.191223270     0.750529810     0.244554150 
C10 C     0.237732880     0.762011040     0.333127430 
C11 C     0.176034170     0.744028260     0.398147520 
C12 C     0.085727370     0.721978560     0.226248640 
H1 H     0.459720150     0.821683300     0.442467740 
H2 H     0.363596100     0.793631490     0.564752650 
H3 H     0.177998960     0.742408800     0.534355650 
H4 H     0.025079350     0.702084200     0.427524980 
H5 H    -0.053506860     0.682963700     0.277944910 
H6 H    -0.037615770     0.689931710     0.123943170 
H7 H     0.072735330     0.721954970     0.010888500 
H8 H     0.256268450     0.771526020     0.055029870 
N3 N     0.535717160     1.221995060     0.823051710 
N4 N     0.415839680     1.164609050     0.907524880 
C13 C     0.522836650     1.132377940     0.898287080 
C14 C     0.451636410     1.330069830     0.764004660 
C15 C     0.347975330     1.359386570     0.774158540 
C16 C     0.254804600     1.476277200     0.711193780 
C17 C     0.324488100     1.271916320     0.851560010 
H9 H     0.281749450     1.535700470     0.656648340 
H10 H     0.220438820     1.257165790     0.684398620 
H11 H     0.187636780     1.726189800     0.744612040 
H12 H     0.474860140     1.390515600     0.708556790 
H13 H     0.612515230     1.201765780     0.813623740 
H14 H     0.401937270     1.102575780     0.961415630 
O1 O     0.597397640     1.037219240     0.949592850 
O2 O     0.235071190     1.286786280     0.868769930 

#END
data_-196.098_thym_phenan_2_1065782 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 13.2667
_cell_length_b 12.6368
_cell_length_c 15.8192
_cell_angle_alpha 32.3168
_cell_angle_beta 141.6822
_cell_angle_gamma 121.6569
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.580077830     0.103455280     0.698847420 
N2 N     0.833240210     0.256152650     0.803817880 
C1 C     0.458542450     0.030654860     0.649011570 
C2 C     0.336117770     0.013452380     0.638605360 
C3 C     0.342915530     0.076184060     0.682918690 
C4 C     0.484767600     0.222562310     0.784897450 
C5 C     0.609287670     0.297540510     0.836619360 
C6 C     0.861091100     0.388504450     0.897918780 
C7 C     0.973699000     0.397966170     0.902998130 
C8 C     0.953708750     0.329363200     0.854293020 
C9 C     0.721892780     0.246078670     0.798219210 
C10 C     0.588218500     0.165433410     0.742807040 
C11 C     0.470927510     0.154862700     0.736948670 
C12 C     0.730450320     0.311263130     0.844647740 
H1 H     0.456170610    -0.017705310     0.614699470 
H2 H     0.239678350    -0.047844490     0.596610010 
H3 H     0.251410110     0.066198690     0.676943680 
H4 H     0.393364890     0.212482880     0.779072600 
H5 H     0.619219550     0.348542030     0.872829290 
H6 H     0.871096450     0.439518520     0.934177470 
H7 H     1.075613880     0.456389900     0.943195030 
H8 H     1.040915670     0.335021910     0.857125710 
N3 N     0.686103660     0.251186980     0.520439900 
N4 N     0.559750010     0.397042200     0.210547460 
C13 C     0.531374190     0.332464940     0.315154930 
C14 C     0.849765090     0.235868860     0.610594670 
C15 C     0.874641390     0.299489820     0.506112650 
C16 C     1.050763660     0.285045850     0.599607340 
C17 C     0.720119260     0.388594720     0.287215260 
H9 H     1.155225940     0.217586880     0.761724890 
H10 H     1.092031030     0.182667910     0.639413280 
H11 H     1.040703430     0.445706560     0.466069370 
H12 H     0.957632270     0.168866630     0.772230960 
H13 H     0.671631920     0.201843310     0.602785910 
H14 H     0.451047810     0.457767700     0.059984170 
O1 O     0.388418980     0.344773030     0.237942810 
O2 O     0.723574440     0.451938970     0.175123660 

#END
data_-196.048_thym_phenan_14_61527 
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 3.899
_cell_length_b 24.9667
_cell_length_c 18.2287
_cell_angle_alpha 90.0
_cell_angle_beta 121.9812
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.499096190     0.585805320    -0.146029030 
N2 N    -1.120036040     0.627566160    -0.299903000 
C1 C    -0.202080410     0.566304110    -0.072073640 
C2 C    -0.021520860     0.593865810     0.007275110 
C3 C    -0.162105030     0.644251450     0.008196590 
C4 C    -0.638570560     0.718826020    -0.072755560 
C5 C    -0.943726230     0.739370820    -0.148412840 
C6 C    -1.432598800     0.729727040    -0.306710250 
C7 C    -1.585236470     0.699036270    -0.380242560 
C8 C    -1.416680640     0.647982870    -0.373048940 
C9 C    -0.967585330     0.657268280    -0.227269860 
C10 C    -0.639680780     0.635219030    -0.146017570 
C11 C    -0.479179690     0.666547270    -0.069501730 
C12 C    -1.115448680     0.709359270    -0.227214300 
H1 H    -0.097076160     0.526410000    -0.074700850 
H2 H     0.221619480     0.575455300     0.065665140 
H3 H    -0.033204940     0.667124720     0.067704740 
H4 H    -0.509604910     0.741718940    -0.013277730 
H5 H    -1.063225360     0.778974210    -0.150520740 
H6 H    -1.552213280     0.769340880    -0.308857020 
H7 H    -1.828771900     0.713346240    -0.442429770 
H8 H    -1.531365630     0.622862050    -0.430121630 
N3 N    -0.008711510     0.022732680     0.820441010 
N4 N    -0.009833360    -0.038542460     0.914937570 
C13 C     0.003077340     0.015116970     0.897235990 
C14 C    -0.029895910    -0.018433210     0.767761530 
C15 C    -0.041793650    -0.070453040     0.786211960 
C16 C    -0.065068530    -0.116098800     0.730266670 
C17 C    -0.031592550    -0.083387830     0.865902220 
H9 H    -0.072902300    -0.101709040     0.672832760 
H10 H     0.194477030    -0.142826290     0.766028240 
H11 H    -0.334744970    -0.140350180     0.709703620 
H12 H    -0.036744420    -0.005951760     0.710079940 
H13 H     0.000680200     0.061267610     0.805057970 
H14 H    -0.002269020    -0.046327380     0.970258160 
O1 O     0.022330320     0.051614140     0.943034130 
O2 O    -0.040577850    -0.128382350     0.890275910 

#END
data_-196.026_thym_phenan_14_364280 
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 11.9923
_cell_length_b 13.5496
_cell_length_c 20.8004
_cell_angle_alpha 90.0
_cell_angle_beta 28.7836
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.491325060     0.748110440    -0.011086920 
N2 N     0.519572570     0.604632060    -0.119283780 
C1 C     0.476140620     0.816177480     0.041775680 
C2 C     0.328654880     0.809393350     0.170028320 
C3 C     0.191491830     0.726883430     0.245378440 
C4 C     0.063993240     0.564817470     0.266075080 
C5 C     0.077790730     0.494294520     0.212911610 
C6 C     0.249171620     0.433303790     0.023997000 
C7 C     0.399774110     0.448071520    -0.102450120 
C8 C     0.531426550     0.535528970    -0.169869330 
C9 C     0.372493380     0.591039030     0.004705570 
C10 C     0.357562220     0.666804450     0.061844440 
C11 C     0.202513590     0.652423980     0.192519400 
C12 C     0.231379260     0.505394130     0.081655570 
H1 H     0.586522740     0.880558420    -0.019990200 
H2 H     0.324803970     0.868107520     0.207323610 
H3 H     0.074999140     0.718114540     0.344789970 
H4 H    -0.052596560     0.556052250     0.365503650 
H5 H    -0.027498630     0.428121030     0.269035130 
H6 H     0.143876210     0.367103690     0.080097080 
H7 H     0.418104710     0.394335040    -0.149955440 
H8 H     0.651808320     0.549150070    -0.269922120 
N3 N     0.773395750     0.698227420     0.246700590 
N4 N     0.878076140     0.577421050     0.121357900 
C13 C     0.731193760     0.603444710     0.245424130 
C14 C     0.942717600     0.759551320     0.136868270 
C15 C     1.084192410     0.732757740     0.016839440 
C16 C     1.269737830     0.797719770    -0.104379890 
C17 C     1.055345090     0.633974480     0.003565710 
H9 H     1.274317390     0.869235520    -0.082534170 
H10 H     1.439790050     0.762958740    -0.185621040 
H11 H     1.241720030     0.809846920    -0.141599430 
H12 H     0.954001810     0.831286390     0.153952920 
H13 H     0.670460480     0.720217420     0.335150900 
H14 H     0.854503230     0.508947580     0.114979480 
O1 O     0.582137250     0.550215170     0.342538780 
O2 O     1.170462380     0.600470250    -0.098379960 

#END
data_-196.011_thym_phenan_2_2311 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.1389
_cell_length_b 22.2747
_cell_length_c 14.0311
_cell_angle_alpha 144.7518
_cell_angle_beta 107.8013
_cell_angle_gamma 92.1729
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N    -0.437064810     0.397207340     0.521583560 
N2 N     0.105093760     0.424206430     0.702494500 
C1 C    -0.697998800     0.383194400     0.433875620 
C2 C    -1.008413990     0.281270590     0.281601580 
C3 C    -1.043462930     0.190370270     0.219790030 
C4 C    -0.791276520     0.110298790     0.251832650 
C5 C    -0.524715300     0.123539180     0.340702120 
C6 C     0.066067870     0.245582040     0.589902970 
C7 C     0.356962960     0.349261400     0.737186450 
C8 C     0.362459370     0.436017770     0.787764410 
C9 C    -0.181858270     0.322899110     0.557772780 
C10 C    -0.468143830     0.308636180     0.462230910 
C11 C    -0.770459480     0.201843840     0.309723140 
C12 C    -0.214783770     0.229485650     0.495066870 
H1 H    -0.663237260     0.456431610     0.485708170 
H2 H    -1.212537000     0.275603860     0.215949950 
H3 H    -1.277642390     0.110001110     0.103034440 
H4 H    -1.025358530     0.029898050     0.135017990 
H5 H    -0.541804660     0.053947550     0.296281630 
H6 H     0.049115120     0.175994310     0.545513130 
H7 H     0.577684530     0.364766470     0.813344020 
H8 H     0.589055570     0.518812740     0.903608790 
N3 N     0.288450100    -0.341319750    -0.032315270 
N4 N     0.385883620    -0.153130320     0.270008380 
C13 C     0.230190910    -0.276655140     0.112963370 
C14 C     0.479096400    -0.288709130    -0.021934700 
C15 C     0.628428760    -0.168189280     0.132274340 
C16 C     0.837282590    -0.108257550     0.147976620 
C17 C     0.584650410    -0.090490120     0.295242660 
H9 H     0.853414900    -0.174604040     0.019367760 
H10 H     0.743657680    -0.063062610     0.152760850 
H11 H     1.079250600    -0.037436910     0.288612260 
H12 H     0.500841170    -0.351424840    -0.147136880 
H13 H     0.179198540    -0.431800500    -0.149793290 
H14 H     0.351534250    -0.101707140     0.380241330 
O1 O     0.061800430    -0.323956090     0.101970360 
O2 O     0.704841520     0.019123270     0.442665750 

#END
data_-195.996_thym_phenan_15_794030 
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 27.1457
_cell_length_b 7.0354
_cell_length_c 17.6095
_cell_angle_alpha 90.0
_cell_angle_beta 119.2227
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.142064260     0.177068770     0.304731070 
N2 N     0.060907450     0.187078890     0.356102980 
C1 C     0.180847600     0.170374010     0.280183530 
C2 C     0.201011780     0.000853710     0.262636910 
C3 C     0.179090150    -0.168751650     0.271498610 
C4 C     0.113132920    -0.339607910     0.308074560 
C5 C     0.073251300    -0.334702560     0.333371470 
C6 C     0.013040970    -0.148264690     0.376694670 
C7 C    -0.003364680     0.026072720     0.392024890 
C8 C     0.022098700     0.189961990     0.380652670 
C9 C     0.077373840     0.016918590     0.340835690 
C10 C     0.120231240     0.011628370     0.313714850 
C11 C     0.137562390    -0.167755270     0.297640380 
C12 C     0.054404510    -0.157503630     0.350332460 
H1 H     0.197414450     0.306496790     0.273684320 
H2 H     0.232973240     0.005664970     0.242719740 
H3 H     0.193203140    -0.303290360     0.258692500 
H4 H     0.127257310    -0.474155650     0.295324000 
H5 H     0.054902380    -0.465225820     0.341190230 
H6 H    -0.005322340    -0.278780040     0.384534500 
H7 H    -0.035013290     0.038726800     0.412340670 
H8 H     0.009952560     0.329638040     0.392331960 
N3 N     0.301675820     0.163552810     0.475332290 
N4 N     0.300326830    -0.164080400     0.472192380 
C13 C     0.277774340    -0.000769310     0.486994460 
C14 C     0.343271330     0.164347940     0.451868320 
C15 C     0.364716330     0.003656690     0.437831310 
C16 C     0.409905930    -0.000199170     0.412225070 
C17 C     0.342563630    -0.179129910     0.448137580 
H9 H     0.422857730     0.143361800     0.406116790 
H10 H     0.446968220    -0.077831180     0.460298130 
H11 H     0.395192320    -0.074132670     0.350259450 
H12 H     0.357564520     0.304105480     0.445381370 
H13 H     0.286537760     0.286035980     0.485585250 
H14 H     0.284319630    -0.288057720     0.479773210 
O1 O     0.241314220     0.000382900     0.507752510 
O2 O     0.358009790    -0.334158930     0.437509510 

#END
data_-195.995_thym_phenan_15_2241480 
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 25.5341
_cell_length_b 6.8214
_cell_length_c 20.044
_cell_angle_alpha 90.0
_cell_angle_beta 118.6122
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.326497830     0.450626420     0.496225650 
N2 N     0.275875000     0.496903690     0.340763270 
C1 C     0.350169460     0.428942270     0.570501250 
C2 C     0.317831880     0.445341610     0.610739090 
C3 C     0.257832680     0.486461700     0.570459440 
C4 C     0.168565280     0.553869260     0.445871050 
C5 C     0.143679080     0.576715820     0.369442070 
C6 C     0.154248970     0.581317180     0.252324320 
C7 C     0.190349720     0.561915340     0.219228100 
C8 C     0.251151340     0.519426660     0.266416410 
C9 C     0.240939390     0.515535780     0.373946960 
C10 C     0.267670420     0.491113650     0.456038910 
C11 C     0.230822600     0.510777740     0.490966300 
C12 C     0.178944300     0.558302350     0.331637320 
H1 H     0.397652840     0.396480970     0.600883660 
H2 H     0.340115230     0.425779590     0.671839710 
H3 H     0.230934080     0.500455900     0.598819120 
H4 H     0.141664880     0.567981940     0.474213390 
H5 H     0.096526640     0.609368400     0.335570700 
H6 H     0.107087920     0.614000090     0.218417980 
H7 H     0.172957940     0.578563000     0.158498410 
H8 H     0.280727370     0.503341960     0.241794820 
N3 N     0.409621090     1.390070330     0.441048210 
N4 N     0.485981150     1.213076670     0.439568870 
C13 C     0.445480940     1.224393980     0.466913090 
C14 C     0.413877920     1.528165080     0.393635180 
C15 C     0.453683520     1.514532580     0.367685800 
C16 C     0.459391160     1.662089800     0.316074310 
C17 C     0.493993170     1.344961060     0.391238860 
H9 H     0.427086700     1.780692440     0.302125820 
H10 H     0.504221510     1.725206460     0.342526620 
H11 H     0.452509560     1.592991490     0.263268320 
H12 H     0.382742660     1.649091550     0.378543060 
H13 H     0.379485730     1.404396550     0.459684060 
H14 H     0.513228640     1.094803120     0.456699510 
O1 O     0.441372830     1.104277080     0.508657270 
O2 O     0.531821680     1.314466550     0.372137010 

#END
data_-195.962_thym_phenan_15_1973879 
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 27.3696
_cell_length_b 6.9118
_cell_length_c 25.6219
_cell_angle_alpha 90.0
_cell_angle_beta 142.2172
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.348600920     0.411218350     0.210361070 
N2 N     0.202979010     0.396307890     0.137544650 
C1 C     0.418581420     0.418283440     0.245946400 
C2 C     0.492217950     0.408250820     0.334386910 
C3 C     0.491575950     0.389914620     0.387313230 
C4 C     0.413397140     0.362991660     0.403534370 
C5 C     0.341804420     0.355752550     0.367741280 
C6 C     0.193569350     0.359556830     0.238299750 
C7 C     0.125484980     0.370733920     0.151003970 
C8 C     0.133744530     0.389086650     0.103514370 
C9 C     0.270246370     0.385454720     0.223138090 
C10 C     0.347142260     0.393341640     0.261590430 
C11 C     0.418004750     0.381899710     0.351799020 
C12 C     0.268757510     0.366712530     0.277173170 
H1 H     0.417304510     0.432743670     0.202610420 
H2 H     0.547561790     0.414951200     0.359357830 
H3 H     0.546724770     0.381466410     0.455926950 
H4 H     0.468525950     0.354652150     0.472142490 
H5 H     0.338652270     0.341471160     0.407201250 
H6 H     0.190382100     0.345293370     0.277740660 
H7 H     0.066713510     0.365693100     0.118912850 
H8 H     0.080942490     0.398277630     0.034410360 
N3 N     0.171642990     0.496018610     0.001839690 
N4 N     0.069573670     0.592779020    -0.138678070 
C13 C     0.092212790     0.551566790    -0.068776120 
C14 C     0.222311280     0.482832490     0.002380540 
C15 C     0.199063070     0.523441350    -0.066426980 
C16 C     0.252700080     0.510599510    -0.067850710 
C17 C     0.116188010     0.584118110    -0.144920600 
H9 H     0.312733960     0.465183320    -0.006108630 
H10 H     0.229134970     0.407687140    -0.116250940 
H11 H     0.256561010     0.650264450    -0.084459230 
H12 H     0.282534530     0.437425070     0.062405280 
H13 H     0.190677300     0.464305100     0.054241000 
H14 H     0.012149100     0.634180100    -0.191930030 
O1 O     0.048258870     0.562305260    -0.068494070 
O2 O     0.087431380     0.625001470    -0.211319020 

#END
data_-195.961_thym_phenan_14_483515 
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 4.1021
_cell_length_b 14.9639
_cell_length_c 24.7528
_cell_angle_alpha 90.0
_cell_angle_beta 83.3515
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.133343080     0.225218810     0.865311270 
N2 N    -0.260441600     0.360727030     0.911967860 
C1 C     0.321799740     0.160872160     0.842528530 
C2 C     0.464661640     0.161902900     0.787994840 
C3 C     0.405081260     0.234281910     0.756292700 
C4 C     0.133502460     0.381583010     0.748191150 
C5 C    -0.060227320     0.448188760     0.771119850 
C6 C    -0.400985860     0.511554790     0.851762510 
C7 C    -0.527083060     0.503154090     0.905494010 
C8 C    -0.448397030     0.425930750     0.933792700 
C9 C    -0.135099510     0.368152730     0.859275640 
C10 C     0.072818820     0.296596020     0.834636790 
C11 C     0.204808860     0.304471980     0.779103790 
C12 C    -0.198911210     0.443335000     0.826914040 
H1 H     0.364810290     0.104515350     0.868527240 
H2 H     0.617114260     0.106732950     0.771876230 
H3 H     0.509651260     0.238288120     0.714033070 
H4 H     0.237863030     0.385586420     0.705928420 
H5 H    -0.113493530     0.506412250     0.747531900 
H6 H    -0.454373490     0.569803780     0.828185430 
H7 H    -0.683140010     0.554187650     0.925940950 
H8 H    -0.544721820     0.417514530     0.976301610 
N3 N     0.915509260     0.186455040    -0.028569890 
N4 N     0.678660380     0.087835750     0.035985180 
C13 C     0.742673560     0.107115900    -0.018951280 
C14 C     1.012055140     0.240189770     0.011948420 
C15 C     0.946975120     0.220255060     0.065236830 
C16 C     1.048700930     0.277239700     0.110225690 
C17 C     0.765522950     0.137711640     0.080330500 
H9 H     1.182780660     0.336372960     0.094205860 
H10 H     0.834613340     0.298861740     0.137539400 
H11 H     1.204397590     0.239519700     0.135057750 
H12 H     1.145036880     0.299904860    -0.002143580 
H13 H     0.967080420     0.203192990    -0.068089060 
H14 H     0.553195480     0.030585180     0.045249680 
O1 O     0.658776350     0.060554620    -0.054898290 
O2 O     0.690793480     0.111737630     0.126629300 

#END
data_-195.935_thym_phenan_14_445828 
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 10.5101
_cell_length_b 17.9417
_cell_length_c 9.6145
_cell_angle_alpha 90.0
_cell_angle_beta 56.8668
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.216204530     0.402874640     0.728221960 
N2 N     0.292475420     0.547270950     0.612083450 
C1 C     0.180336430     0.333609550     0.782177010 
C2 C     0.216465860     0.271301610     0.677917450 
C3 C     0.293957940     0.282979770     0.509258530 
C4 C     0.415010690     0.371972720     0.272245230 
C5 C     0.452449920     0.442967380     0.215141520 
C6 C     0.449931790     0.578483890     0.271606120 
C7 C     0.408518670     0.634948630     0.385448150 
C8 C     0.329541830     0.616047430     0.555014400 
C9 C     0.332467730     0.491346800     0.501670450 
C10 C     0.292184980     0.415098880     0.562994730 
C11 C     0.334369730     0.356194420     0.446553320 
C12 C     0.412475960     0.504189590     0.327525870 
H1 H     0.119178820     0.326019750     0.915982540 
H2 H     0.183486320     0.215866730     0.730606490 
H3 H     0.324546580     0.236804220     0.423650430 
H4 H     0.445535940     0.325821840     0.186622610 
H5 H     0.513475500     0.454606640     0.083058350 
H6 H     0.510958540     0.590158370     0.139502630 
H7 H     0.435348580     0.692666640     0.347118850 
H8 H     0.295362130     0.659548560     0.647738700 
N3 N     0.145817080     1.004167790     0.515926790 
N4 N     0.060098810     1.011341740     0.793347320 
C13 C     0.085401880     1.049550180     0.655201390 
C14 C     0.177473710     0.929514630     0.514912040 
C15 C     0.152124720     0.893345740     0.650803460 
C16 C     0.185235020     0.812262030     0.653721680 
C17 C     0.088101980     0.935734360     0.805759860 
H9 H     0.231607350     0.786516480     0.532273130 
H10 H     0.266516240     0.804783340     0.690022720 
H11 H     0.082219650     0.782269780     0.745350460 
H12 H     0.224321330     0.901768030     0.396496390 
H13 H     0.166298790     1.029763980     0.412238800 
H14 H     0.015970350     1.041884390     0.898441340 
O1 O     0.058308800     1.115099710     0.654454760 
O2 O     0.059635030     0.910211730     0.936924520 

#END
data_-195.868_thym_phenan_2_375885 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 17.9366
_cell_length_b 9.0689
_cell_length_c 11.2671
_cell_angle_alpha 98.9557
_cell_angle_beta 141.6329
_cell_angle_gamma 55.0507
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.833000080     0.788767960     0.276496270 
N2 N     0.712220410     0.617377990     0.161881760 
C1 C     0.891084100     0.869904360     0.330512710 
C2 C     0.948293700     0.857974020     0.285879750 
C3 C     0.943652040     0.755647830     0.179386700 
C4 C     0.874593530     0.558065590     0.007823450 
C5 C     0.815293050     0.473704890    -0.048431360 
C6 C     0.696616040     0.404759420    -0.054991070 
C7 C     0.644151080     0.426321400    -0.002722350 
C8 C     0.654810990     0.534701620     0.106295050 
C9 C     0.764076680     0.597356670     0.111504230 
C10 C     0.827866310     0.687843390     0.172039340 
C11 C     0.882495370     0.666669760     0.118894530 
C12 C     0.758789850     0.490916270     0.001527870 
H1 H     0.893269440     0.949904160     0.414428920 
H2 H     0.994495030     0.928167090     0.334939430 
H3 H     0.986213880     0.742289150     0.141092930 
H4 H     0.917233860     0.544569030    -0.030368110 
H5 H     0.809615380     0.391602530    -0.132456390 
H6 H     0.690927240     0.322598840    -0.139016990 
H7 H     0.595656240     0.362260040    -0.043543220 
H8 H     0.614265830     0.554060560     0.149670380 
N3 N     0.322339720     1.170147360     0.636316620 
N4 N     0.425958530     1.087537830     0.563039040 
C13 C     0.402088700     1.185244780     0.651397610 
C14 C     0.272089890     1.069745650     0.543400350 
C15 C     0.296359410     0.975699320     0.458005260 
C16 C     0.243299540     0.865226300     0.356029000 
C17 C     0.379913420     0.981322990     0.465044050 
H9 H     0.183579460     0.870147290     0.361057150 
H10 H     0.148405700     0.944744420     0.174435160 
H11 H     0.357953950     0.693347260     0.451701340 
H12 H     0.211489930     1.071573480     0.544052300 
H13 H     0.302138130     1.239547990     0.698432400 
H14 H     0.483771600     1.093825690     0.569968900 
O1 O     0.445378960     1.274193460     0.733078380 
O2 O     0.409678090     0.903151850     0.394444910 

#END
data_-195.836_thym_phenan_14_423872 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 15.3079
_cell_length_b 10.3597
_cell_length_c 13.2591
_cell_angle_alpha 90.0
_cell_angle_beta 131.6434
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N     0.113620950     0.921245270     0.481038850 
N2 N     0.010968260     0.726983850     0.513991020 
C1 C     0.161635370     1.014434870     0.464113470 
C2 C     0.097919140     1.101893820     0.355349390 
C3 C    -0.021819080     1.089983570     0.260535440 
C4 C    -0.200837280     0.974184230     0.179562550 
C5 C    -0.251308620     0.878639110     0.195722180 
C6 C    -0.231877950     0.692374960     0.327917990 
C7 C    -0.160591150     0.612654750     0.438330130 
C8 C    -0.039150480     0.634473070     0.528583780 
C9 C    -0.057999820     0.805897650     0.406082790 
C10 C    -0.003795850     0.908471680     0.388675150 
C11 C    -0.076540270     0.991592510     0.274925720 
C12 C    -0.181746310     0.792454930     0.308661340 
H1 H     0.256380780     1.021619620     0.540566650 
H2 H     0.142998840     1.176240780     0.347612180 
H3 H    -0.074877040     1.155039490     0.174876400 
H4 H    -0.253907690     1.039166500     0.093863950 
H5 H    -0.345448090     0.865865270     0.123213850 
H6 H    -0.326036610     0.679546010     0.255413520 
H7 H    -0.195959910     0.534793820     0.456434100 
H8 H     0.019281970     0.572921230     0.616700950 
N3 N     0.728876710     0.263563630     0.313114210 
N4 N     0.604838380     0.396040960     0.128126010 
C13 C     0.700341750     0.314011780     0.197324560 
C14 C     0.669155920     0.292042610     0.354846460 
C15 C     0.576391410     0.372310790     0.286052390 
C16 C     0.509623780     0.405133220     0.328726010 
C17 C     0.538050140     0.431389020     0.161600290 
H9 H     0.545514400     0.355304540     0.421887620 
H10 H     0.511813420     0.509067600     0.344628350 
H11 H     0.417542270     0.378741040     0.250218510 
H12 H     0.702166450     0.244974230     0.447344660 
H13 H     0.798128960     0.203374470     0.366825950 
H14 H     0.580294360     0.435455920     0.042752020 
O1 O     0.753607110     0.288408580     0.161835790 
O2 O     0.456066280     0.505168450     0.090011650 

#END