# Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
#
# H.C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
#
# Optimised co-crystal structures
#
data_CUYXUQ_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.309354099117670
_cell_length_b 11.088335742064231
_cell_length_c 16.942923635549995
_cell_angle_alpha 102.434807491453654
_cell_angle_beta 95.220619111572432
_cell_angle_gamma 104.101264057148882
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.077127090963974 0.269460768750293 0.930807546753765
C2 C 0.140824265445024 0.374215655743931 0.939926336396210
H1 H 0.327719733336968 0.376952533144720 0.973409132854857
C3 C -0.096473397003112 0.474162386970754 0.866401693956588
H2 H -0.091537009199075 0.556096118657856 0.840077729992064
C4 C -0.323156485829027 0.374727044019076 0.855548493936576
H3 H -0.500863154831728 0.378629432291138 0.820291754432749
C5 C -0.315503625246080 0.271688526121923 0.889648722064855
H4 H -0.491609192574266 0.193511528972699 0.883732144137349
C6 C -0.046037605565806 0.155068167760093 0.960326285630673
N1 N -0.213185601863911 0.112861684265736 1.009087891386083
H5 H -0.333248119098989 0.166375454951508 1.032433663804604
H6 H -0.196167179508074 0.034014190451481 1.030369086878258
N2 N 0.130014055003694 0.474859916377518 0.909414265537029
C7 C -0.095564052285018 0.747214040364883 0.406464279467607
C8 C 0.011191990575659 0.761639068496813 0.487141243600800
H7 H -0.022399717262761 0.829943043864575 0.538868639370100
C9 C 0.221186917135965 0.600097612911280 0.447664490967245
H8 H 0.347378728780235 0.545849728582700 0.468401775355224
C10 C 0.118585197853355 0.579530484528237 0.366076083078854
H9 H 0.161085464830696 0.504490797318713 0.320641513470134
C11 C -0.039900279511221 0.654502104587316 0.345327672814386
H10 H -0.125996228427414 0.640399355150877 0.282254359748338
C12 C -0.268223514070945 0.826034279369912 0.383663308811091
N3 N -0.348593813001695 0.901171945143428 0.443080364199642
H11 H -0.299969848111244 0.907842823554929 0.503855237111696
H12 H -0.480040959261542 0.948766224490774 0.425059630816900
N4 N 0.165844812404108 0.689517079180965 0.505556978617484
C13 C 0.507600575792949 0.677505733601482 0.829150349242693
C14 C 0.647763139246606 0.805497922325252 0.815451246463492
H13 H 0.790173472132403 0.860765043019768 0.869882839552152
H14 H 0.500650697282226 0.858530238706637 0.808660066552409
C15 C 0.788732316680082 0.791740058011481 0.740883243429275
C16 C 0.932520839273943 0.926828551242006 0.729349104197612
H15 H 1.034422470547465 0.987336516415202 0.789266364151225
H16 H 1.077436969303841 0.911984828438853 0.688842488610297
C17 C 0.755459927777854 0.992685886737266 0.691619313910690
C18 C 0.598249080752742 0.720142123772457 0.660106923088759
O1 O 0.128476472113969 0.103016159469472 0.936880310142527
O2 O -0.334912693117606 0.819186931743157 0.309186970969371
O3 O 0.458686976408129 0.685125288184436 0.905958366231078
H17 H 0.337762516394666 0.593605620315954 0.909673317751283
O4 O 0.442994654169322 0.576543067198094 0.775587314547415
O5 O 0.639266231496277 1.058365750312671 0.743797813090298
H18 H 0.518488531012375 1.104042278505516 0.716726989001944
O6 O 0.721731070852931 0.984989312150373 0.616559784079869
O7 O 0.368547631236322 0.742306426910311 0.654642730339177
O8 O 0.681906459249733 0.657579002697724 0.603077261386647
O9 O 0.982161959406596 0.728086024034836 0.757443338904665
H20 H 1.097982724781492 0.726505474950104 0.714833986505785
H21? H 0.255220068609692 0.707077478810183 0.572778279201530
#END

data_RUYHEZ_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 x,-y,z-1/2
7 -x-1/2,-y-1/2,-z
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 30.525488379178608
_cell_length_b 7.281563332929775
_cell_length_c 11.197437992941962
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.967342338155689
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.855201327697976 0.141418693244503 0.861104811589595
N2 N 0.983576863512244 0.325470945284353 1.092880712313035
H1 H 1.015750057726602 0.351687545967039 1.152963123794155
H2 H 0.955513229813366 0.353988021423690 1.121526599376648
O1 O 1.016914334886477 0.211824742750457 0.951740908865349
C1 C 0.896357860333513 0.187771277182244 0.937455482997076
H3 H 0.897610601201841 0.213337913375862 1.034408801167788
C2 C 0.935585641332522 0.199410606599672 0.897609674055165
C3 C 0.931248214236160 0.163820295203714 0.771855661755278
H4 H 0.960928991690181 0.173094342106720 0.737055118396483
C4 C 0.888397419270342 0.119886167777733 0.692217369718576
H5 H 0.883400666249896 0.097033288998278 0.593257284675516
C5 C 0.851315010707786 0.108263390778358 0.740437875742926
H6 H 0.817618180150604 0.070016451190602 0.680197995550768
C6 C 0.981405265636412 0.246374844261435 0.984106848199915
O2 O 0.708800524159529 0.459282803395461 0.035388499894974
H7 H 0.686023127222460 0.408395951627499 0.079821306421429
O3 O 0.901830928512270 0.290415784136312 0.417070581895956
H8 H 0.936260648775922 0.264170305708498 0.462331176358042
O4 O 0.925755355900900 0.375692286482384 0.252003840569519
C7 C 0.752596412529396 0.427618793896490 0.100526624877071
C8 C 0.765017539122578 0.332712225469430 0.215186091441087
H9 H 0.738544478351969 0.276723855203326 0.252076206347689
C9 C 0.810808025912802 0.309271256295092 0.279978778971730
H10 H 0.820067404859602 0.237177557526808 0.368839367573105
C10 C 0.845539110834090 0.373855241817365 0.231556165387813
C11 C 0.832919476876734 0.463987989999714 0.115347164398234
H11 H 0.859452013191164 0.514399000119734 0.076499388679630
C12 C 0.787255617952781 0.492480714220372 0.051558849075337
H12 H 0.777380619941867 0.563413023186052 -0.037709614024203
C13 C 0.894032114071441 0.346943551088641 0.299772341510500
#END

data_NUKXUN_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 32.940729077114987
_cell_length_b 3.981076862546105
_cell_length_c 12.294787393914184
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.073421986279777 0.142084728095589 0.419865517505213
O2 O 0.320587036163360 -0.094798456005663 -0.104649702036007
O3 O 0.318238879706047 0.253118352197065 0.420598306260745
H1 H 0.297732234700382 0.105952747401996 0.480172061771891
O4 O 0.356667038172913 0.345910289243403 0.569081226595379
O5 O 0.394970565792344 0.277230787180621 0.235677991980162
O6 O 0.437110667508951 0.271094767264747 0.380402088462298
H2 H 0.456572059262389 0.101733041292775 0.327994575000418
N1 N -0.016209998884963 -0.405640562799646 0.268510702501137
N2 N 0.115941875147014 0.100059245815032 0.273373068523405
H3 H 0.139426326193355 0.211529101615329 0.316261777134198
H4 H 0.121686873959110 0.010839578276205 0.196675658122441
N3 N 0.230153091041508 0.447567068737203 0.042296049531209
N4 N 0.364831046693270 -0.012649330097284 0.036163434588521
H5 H 0.387831054527593 -0.136451661090605 -0.005237690442253
H6 H 0.371507318628057 0.101143197039332 0.108492415428874
C1 C 0.046670046609842 -0.104467110830035 0.259585823505338
C2 C 0.042512355732277 -0.080132469990212 0.146643026828043
H7 H 0.065666515277442 0.042825735342808 0.097715599047350
C3 C 0.007869603774234 -0.209827345711936 0.096948176596908
H8 H 0.003143076206433 -0.185151766740346 0.009958739843717
C4 C -0.020989728626752 -0.371357556356084 0.160491866877150
H9 H -0.048553092209921 -0.479842060046768 0.126645734261461
C5 C 0.016301142297189 -0.271774651240761 0.317255894144004
H10 H 0.018711427568696 -0.300715290021454 0.404968462324044
C6 C 0.080457021122827 0.054056614336339 0.323416375347940
C7 C 0.295081818201165 0.179337580933757 0.052225898679962
C8 C 0.293130798074724 0.192204930421868 0.165782078675207
H11 H 0.317890955182165 0.098799776969250 0.215940356387568
C9 C 0.258648435365919 0.324946721050962 0.215622013364168
H12 H 0.255990586332676 0.332956264478284 0.303567194251731
C10 C 0.227434491689161 0.449751447086178 0.151440274765698
H13 H 0.199758151822572 0.556447384584758 0.185404026933161
C11 C 0.262681042456853 0.313862807928442 -0.006306245193499
H14 H 0.263354336975284 0.316288213370814 -0.094727444279135
C12 C 0.328590099692523 0.015636155616683 -0.011224914721190
C13 C 0.349417100492320 0.385838643400643 0.470882153134979
C14 C 0.376764042087853 0.592366502451961 0.396826472214817
H15 H 0.395444259911861 0.757839880397062 0.447050684887310
H16 H 0.357859409806717 0.738992865625481 0.341438628051162
C15 C 0.404024058557367 0.365592093597714 0.329207421410173
#END

data_DUZPAQ_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.060272314604947
_cell_length_b 11.730128145792287
_cell_length_c 14.209632103695538
_cell_angle_alpha 78.161694814855849
_cell_angle_beta 87.138880335316969
_cell_angle_gamma 89.684058294089198
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.496515602165703 0.685994576533682 0.692117338809157
H1 H 0.502016473134351 0.641585413806964 0.631956937845144
C2 C 0.298050761214000 0.661000312345979 0.764831423609079
H2 H 0.152102571131051 0.594503812551261 0.761729614739702
C3 C 0.290280090622434 0.723455838318410 0.838191535159889
H3 H 0.134870445590825 0.706517867948381 0.895200223661181
C4 C 0.486244030268711 0.807293963679517 0.837884582340897
C5 C 0.680939539537559 0.825064487813799 0.763073385862816
H4 H 0.837366311146958 0.889737295509257 0.758656988031479
C6 C 0.497161234396337 0.880565716689219 0.911818291243815
N1 N 0.684605168979835 0.766641547228007 0.691397782675779
N2 N 0.269810106582854 0.904898113417510 0.955493837545896
H5 H 0.275664750422091 0.962472657124509 1.001549262841189
H6 H 0.087529265493079 0.888501145294402 0.932701530397997
O1 O 0.716937000548192 0.918619625046526 0.930739531001620
C7 C 1.202922094279219 0.912065025829148 0.569014542316372
C8 C 1.414000371878803 0.951265695269039 0.490432984892333
H7 H 1.316847723445232 0.978434477369819 0.422071691068706
H8 H 1.532889678907543 0.874929216483865 0.482091230622782
O2 O 1.043773264906387 0.830374605610387 0.549835089333960
H9 H 0.902495548553424 0.804092093282533 0.607215446674756
O3 O 1.179206581073927 0.951125734912075 0.643333134770270
C9 C 0.943139674496008 0.182446993134432 0.694560367568892
H10 H 0.939732615590984 0.135554204094060 0.636079909718168
C10 C 1.127980161731698 0.154859794002747 0.765020693308090
H11 H 1.264111954662011 0.083602363931425 0.762070164078315
C11 C 1.135643884950884 0.221462107523379 0.835098346213352
H12 H 1.278992550563210 0.204625551571088 0.890838917606752
C12 C 0.954215733628704 0.312182843050464 0.834058100849036
C13 C 0.770814082695559 0.331774923618966 0.762274928398655
H13 H 0.624910300576427 0.401456548818317 0.756064750092752
C14 C 0.973893220990598 0.389977926230194 0.904210608365010
N3 N 0.767080337469517 0.268680274770334 0.693642675909740
N4 N 0.756274206180589 0.446186677889559 0.926515703980555
H14 H 0.771935826355704 0.501929611395628 0.973688745135017
H15 H 0.570981416496745 0.424447205959259 0.910064826813781
O4 O 1.193516730683576 0.402895821032972 0.939225079992923
C15 C 0.280314208301843 0.413225376174987 0.570037841399699
C16 C 0.088856003703231 0.450412323793236 0.491537395103513
H16 H -0.027351385310120 0.373645229789601 0.485353130025562
H17 H 0.203874704080083 0.474894316605222 0.422768806989843
O5 O 0.443951289893344 0.329628011367732 0.552712621959993
H18 H 0.570025523896297 0.305094485703733 0.610351440012502
O6 O 0.286402022534336 0.455425150580413 0.642714573822149
#END

data_SUTTUX_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.426970754729701
_cell_length_b 7.458477804729655
_cell_length_c 12.441618374457381
_cell_angle_alpha 91.076606103627810
_cell_angle_beta 94.164384061082956
_cell_angle_gamma 97.891357106378521
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.275315640803124 0.059500539458710 0.567166581234306
C2 C 0.298191615237114 0.108062850350126 0.459613549785115
Cl1 Cl 0.399451171213438 0.321401555673257 0.428790449689056
C3 C 0.247750459432991 -0.017005246028119 0.374703264066729
H1 H 0.264919398190532 0.019948604833156 0.291669321007690
C4 C 0.175605224480471 -0.192839438926275 0.398715285768313
C5 C 0.151831607569390 -0.247171193639362 0.503859329057218
H2 H 0.098228295340443 -0.385554865810107 0.520650109168222
C6 C 0.201858802724083 -0.119241547869426 0.586737020414073
H3 H 0.186259640318768 -0.157123821802829 0.669852343322010
C7 C 0.325570325360236 0.186719817625305 0.664112311295237
O1 O 0.290496865714369 0.349162057834379 0.654098698223663
H4 H 0.334564683231761 0.465365924907791 0.745017601843024
O2 O 0.392480804837838 0.121579361198077 0.748359243015760
N1 N 0.125503133141150 -0.324505338734172 0.309796856953390
O3 O 0.134524621721325 -0.269803696192269 0.215790690223597
O4 O 0.076213089046976 -0.485044720939507 0.330863708612175
C8 C 0.567886111838491 0.741240207579590 0.946342077948505
C9 C 0.530556880590545 0.640193106689140 0.849953905308375
H5 H 0.636753817223198 0.624390838911796 0.796157554488078
C10 C 0.220701434904683 0.575142494303194 0.880550954040277
H6 H 0.087931944940558 0.508084654610899 0.848233954992616
C11 C 0.249023256744079 0.672168973368899 0.977619717935694
H7 H 0.135826262984935 0.684294683737509 1.026471220547412
C12 C 0.424600186258204 0.753797424090523 1.012039083875942
H8 H 0.448026804637409 0.826282035513768 1.089816486729777
C13 C 0.759000241484571 0.836558988499080 0.970328574492338
N2 N 0.809532498264054 0.893411007465187 1.071794259398601
H9 H 0.934242920278615 0.973799047955728 1.087580649476325
H10 H 0.724355511815725 0.875126161935992 1.133974052016963
O5 O 0.860598462763680 0.859862615201115 0.893973242309155
N3 N 0.361509182717073 0.558978110777414 0.820181465622677
#END

data_NUKZOJ_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.996552090241304
_cell_length_b 5.488740573145878
_cell_length_c 20.109765147060074
_cell_angle_alpha 89.614519567383113
_cell_angle_beta 84.837694889912967
_cell_angle_gamma 89.045194073276335
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.782822078594216 0.803015181642201 0.055977054654988
O2 O 0.474622087234830 0.353159552947096 0.319400715443167
H1 H 0.615473332792142 0.345352132622767 0.277600372585819
O3 O 0.319910876220931 0.691524149874919 0.269218246545262
N1 N 0.841858428868148 0.329048201365129 0.217526396728717
N2 N 1.235384295668796 0.781309336002499 0.030255932778757
H2 H 1.223311382480146 0.926045351987857 -0.002650682073887
H3 H 1.420975392054938 0.739912592058851 0.045656784630313
C1 C 1.041405952844787 0.161174115681384 0.213184864858151
H4 H 1.040228006753782 0.021568035887201 0.251988706877784
C2 C 1.246730630810852 0.163243686080888 0.161584023563083
H5 H 1.405627980728601 0.025376359224421 0.160388691270676
C3 C 1.243236201795781 0.343161657415273 0.112726274881715
H6 H 1.400105460230530 0.347365858285655 0.071528504982259
C4 C 1.032994109744056 0.515744269233952 0.116456476896985
C5 C 0.837169864608591 0.501905941281808 0.170452602612209
H7 H 0.671653946993143 0.633949040888200 0.177180751298680
C6 C 1.009529100033961 0.710740198319798 0.065425229775995
C7 C 0.307334538860577 0.543848749892618 0.315932641519273
C8 C 0.100995027555367 0.553483862507087 0.375543012981245
H8 H 0.208533585950039 0.517790485451371 0.420055517632120
H9 H -0.029587939854693 0.395229241268547 0.371842910691656
C9 C -0.069001074546198 0.786108806442040 0.384295568004734
H10 H -0.198085035309471 0.807212236068969 0.343060436339473
H11 H 0.062753311443797 0.945190862288641 0.381982969808446
C10 C -0.241342096442513 0.780600640466149 0.451149912314123
H12 H -0.370032488025290 0.619054545921651 0.452606170796937
H13 H -0.108196537894518 0.753067470519767 0.491455997658310
C11 C -0.416080850649870 1.007608400352872 0.466325279013567
H14 H -0.547832768188919 1.039398675504849 0.426018947162396
H15 H -0.286972993004443 1.168653393179733 0.465770257890286
#END

data_NUKYOI_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.981504864199484
_cell_length_b 5.500564428456572
_cell_length_c 16.857886517604765
_cell_angle_alpha 82.508601489107662
_cell_angle_beta 89.761450734383686
_cell_angle_gamma 89.280712263124144
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.802712873196528 0.831912428349068 0.432472411103855
O2 O 0.425038760957916 0.831721676546235 0.175384212869141
O3 O 0.587030092415328 0.510779113177595 0.117583164098498
H1 H 0.714563039953233 0.484395209403858 0.167204743385523
N1 N 0.922098307704880 0.439656474893540 0.238833281844833
N2 N 1.246349713978600 0.796264853950858 0.463868733870912
H2 H 1.222165109954544 0.923964919153136 0.503372506650162
H3 H 1.438278275457430 0.763034410812846 0.445459283072016
C1 C 1.119556533757029 0.269644119024122 0.244271275903779
H4 H 1.132998924739286 0.149990539127928 0.197689614493805
C2 C 1.305209906834319 0.245447925206284 0.306391951444457
H5 H 1.463301577889208 0.107004205825450 0.308011310055824
C3 C 1.283608662861010 0.400473255032592 0.364969517053221
H6 H 1.424682420442418 0.383636375711055 0.414575126567288
C4 C 1.075410813809999 0.575103657432142 0.360211016771707
C5 C 0.900109905540900 0.588678070292524 0.295245766724710
H7 H 0.737633253179852 0.724195443916209 0.286951484524252
C6 C 1.033137759757454 0.744068781588853 0.421394480321778
C7 C 0.423120677180354 0.703436138491172 0.120477270809957
C8 C 0.235638836774538 0.741140119733241 0.049764166805446
H8 H 0.096349223555161 0.585731072964718 0.056890538534665
H9 H 0.352321957944639 0.717572374026311 -0.004225758577007
C9 C 0.078663455689012 0.982515600984537 0.039306195092081
H10 H 0.217241080224649 1.136000746877841 0.040914732594829
H11 H -0.060964058230456 0.988717306374600 0.089766521157829
#END

data_XAQPUB_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 9.624643611115197
_cell_length_b 26.293117300749557
_cell_length_c 9.721566789998766
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.209199500563372
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.742637439161981 0.109213464682968 0.269716208604105
C1 C 0.672933285106676 0.115621246520434 0.363342722588075
H1 H 0.665237974267720 0.082236250744285 0.426199026877623
C2 C 0.613908226230504 0.162666183462424 0.381001848920245
C3 C 0.630847001287994 0.204082103399209 0.298514690780555
H2 H 0.589120971407101 0.241700687445181 0.309522105790759
C4 C 0.703906950295521 0.196979595626669 0.201669202870122
H3 H 0.719780034052979 0.228361896631966 0.136641919049230
C5 C 0.757765947901713 0.148953583853995 0.189488025204933
H4 H 0.813694367597304 0.141223572983524 0.113952166831758
C6 C 0.541937472926940 0.166294931450620 0.491476090367285
N2 N 0.464475866174080 0.208243450908816 0.493401809867152
H5 H 0.419722317332814 0.210639554590243 0.572907600812081
H6 H 0.437205420957688 0.235888681525975 0.412683435838099
O1 O 0.559692894800364 0.130067943491784 0.582054536239135
C7 C 0.341206071507095 0.148806002853747 0.945423556200088
C8 C 0.369374232024656 0.100976221578622 1.013646802632626
H7 H 0.431372445036262 0.073404339058175 0.977047894481899
C9 C 0.321197432803731 0.088951079523163 1.129829229256691
C10 C 0.239479844724840 0.126816361621412 1.170635378502959
H8 H 0.199057521742748 0.119479771885015 1.258424833624250
C11 C 0.210009139856542 0.173892414336416 1.100013176660243
H9 H 0.145690266123498 0.201783685871232 1.133186201991196
C12 C 0.259902706232960 0.185714466830212 0.987230368296566
H10 H 0.232390290146163 0.222108561315641 0.929775499628089
N3 N 0.354429873661136 0.043007221590597 1.201875711126954
C13 C 0.299661659334344 0.031343851105654 1.317924955536371
H11 H 0.336274973324973 -0.006891782067167 1.360643563561573
H12 H 0.175439191018558 0.032676842824811 1.276388527085962
H13 H 0.345915761490780 0.057869545940798 1.412575488591896
C15? C 0.423258103994495 0.002694448773925 1.147975830347850
H17? H 0.346801715247985 -0.011169457744298 1.036848281720700
H18? H 0.450846969521689 -0.029131492743976 1.226250357838994
H19? H 0.529121591591128 0.015622336508126 1.141716387578975
C16 C 0.396995280926152 0.160580219598311 0.826562759687333
O2 O 0.449932692021167 0.120818330286983 0.779357681519490
H20 H 0.491521321426033 0.129652165358065 0.698358898457738
O3 O 0.393050084985855 0.204345305521702 0.774580889118998
C17 C 0.917594011558639 -0.060175900662031 0.331095406193860
C18 C 0.904838801486365 -0.099701841109684 0.420853404018793
H21 H 0.848769151327225 -0.093135817006206 0.496693082956156
C19 C 0.963791370345536 -0.147260745771746 0.410625279385073
N4 N 0.949893464787364 -0.189128278327227 0.503692429645067
O4 O 1.011844493192380 -0.230128389554040 0.498932636597847
O5 O 0.878002448255134 -0.181207634037254 0.583619162227614
C20 C 1.037153670533649 -0.156617797004950 0.315339328042298
H22 H 1.081440149460407 -0.193918931398059 0.307371256090529
C21 C 1.050825050068988 -0.116105952343694 0.229965843828372
N5 N 1.131177037689674 -0.124527023815225 0.131117564487285
O6 O 1.183349355764536 -0.167539671151577 0.129019653860284
O7 O 1.142110205157088 -0.087956806401856 0.055166891750283
C22 C 0.990274748067688 -0.068341148791477 0.233685496595241
H23 H 1.000226948422798 -0.037915283713158 0.162711314040190
C23 C 0.850872012945903 -0.009451514877751 0.340885047111842
O8 O 0.856361359601382 0.023866728828648 0.241623446536731
H24 H 0.806466989204270 0.059944336245241 0.255472843331058
O9 O 0.796192912789772 -0.001296569780193 0.434352019625224
#END

data_XAQQIQ_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 7.643825113320768
_cell_length_b 7.109617654157431
_cell_length_c 22.490765657523333
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.249077123308453
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.884458017447898 1.066178146151155 0.100973811721504
N1 N 0.915927145508351 1.075051755080690 0.201705578607010
H1 H 0.976210094382396 1.203861574822131 0.197789844515183
H2 H 0.907473874161843 1.016464975574324 0.243085860688952
N2 N 0.652380428098268 0.550886298067122 0.208730149487416
C1 C 0.863464959371345 0.990882745235483 0.151074262737007
C2 C 0.778053646950791 0.802632817180766 0.153125773016150
C3 C 0.726998196147635 0.721062906312618 0.206130831107636
H3 H 0.743871269309834 0.793539372090050 0.248676914520516
C4 C 0.623297170211843 0.454258214297375 0.157902193706765
H4 H 0.562612648927465 0.316246688780131 0.162028053839927
C5 C 0.666621415897655 0.526515067545572 0.102821348212473
H5 H 0.639888623590662 0.444803852282336 0.062609381770434
C6 C 0.744926194312128 0.702795871179462 0.100256326493822
H6 H 0.783060896877489 0.763836695499891 0.058324165439900
O2 O 0.427105909939066 1.048224821763790 0.178839486607592
H7 H 0.398292548793689 1.018063375057221 0.222082630403138
O3 O 0.084863453933765 0.424144612385576 0.179277499290029
O4 O 0.069153086010725 0.353571107664128 0.081411086890124
H8 H -0.002982389369767 0.235360830481894 0.094011039080788
C7 C 0.350786142569445 0.930364421178438 0.138334574295193
C8 C 0.270354673127131 0.761370162688990 0.153883750397131
H9 H 0.266416548590596 0.720091812887437 0.200400262190494
C9 C 0.198314189379625 0.643517658386314 0.109358210411185
C10 C 0.203455827922717 0.695128261050380 0.049290866233372
H10 H 0.142478594533186 0.605435630493983 0.015319192950061
C11 C 0.281802347830967 0.864569871629929 0.034132710250369
H11 H 0.281018222843379 0.907861502882217 -0.012304186584091
C12 C 0.355979112298115 0.980717950482503 0.078010019320020
H12 H 0.416868881394354 1.113543154533345 0.066478016119036
C13 C 0.113421253026556 0.465000520265550 0.126380430130936
#END

data_NUKZEZ_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.984605133587210
_cell_length_b 5.490992765622853
_cell_length_c 18.598553013560682
_cell_angle_alpha 93.141237243616629
_cell_angle_beta 94.766763478500934
_cell_angle_gamma 89.602717447432312
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.320086811227165 0.815784800873901 0.060912755236694
N1 N 0.490183634271188 0.381381591542666 0.236572494765392
C1 C 0.685092567403911 0.212348944708474 0.231921297015249
H1 H 0.710507986374065 0.082549661471889 0.274250955150013
O2 O 0.194796667842523 0.430140245875812 0.347058108032536
H2 H 0.305980098805519 0.412670234545268 0.301704264140638
N2 N 0.754998602817674 0.787836969303530 0.032663545957356
H3 H 0.720914397157738 0.924639339186573 -0.003145207272592
H4 H 0.951529092786213 0.750201967399508 0.049262971724006
C2 C 0.853400674472671 0.201323349239955 0.175715831158180
H5 H 1.010068297883098 0.062957978058729 0.174474973354587
O3 O 0.005907037486923 0.756775412401338 0.292868201540191
C3 C 0.816647423028235 0.369126255229017 0.122473174636498
H6 H 0.943917643978116 0.362932647026471 0.077597198191104
C4 C 0.610858645240736 0.542954620291124 0.126531134827167
C5 C 0.453476982661706 0.542578196075358 0.185290533551852
H7 H 0.294009301355501 0.676411973356290 0.192527962213417
C6 C 0.552992296782525 0.725670439114846 0.071031301646056
C7 C 0.025942043242028 0.619558410602909 0.343450123477430
C8 C -0.137779239964049 0.641032702933031 0.408272114987710
H8 H 0.001484591747804 0.610463923289847 0.455901055932805
H9 H -0.276142206026486 0.484254468571683 0.403562934646625
C9 C -0.294212740525934 0.877332500867770 0.419681014378770
H10 H -0.450051552009808 0.896881621630329 0.374887549147969
H11 H -0.157797229912849 1.033768000984150 0.418900926020641
C10 C -0.424133123725083 0.882169405097975 0.491537788106894
H12 H -0.562722973031907 0.726331553712231 0.490617562047141
H13 H -0.269128251215285 0.851363248063288 0.535852202514253
#END

data_NUKYEY_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.415447738857354
_cell_length_b 7.396886977325465
_cell_length_c 15.046883328089452
_cell_angle_alpha 99.654738718939811
_cell_angle_beta 94.449523868541917
_cell_angle_gamma 104.263689067715134
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 1.268947887022487 -0.065152325653263 0.359779305988468
O2 O 0.864192479508881 -0.253070719098311 0.327244198596716
H1 H 0.877155191896323 -0.272077358127530 0.395214793672312
O3 O 0.337750507192611 -0.326602714816175 0.020538534473897
O4 O 0.556087913778104 -0.190893775333038 -0.084466055926567
H2 H 0.382774553884982 -0.242046868711218 -0.126898678353608
C1 C 1.072649784290294 -0.145065819364209 0.304641152713824
C2 C 1.056739701564580 -0.125279425426935 0.206623297336282
H3 H 1.195436045497151 -0.194231998187576 0.174886916596868
H4 H 1.133548319375961 0.026030518335164 0.204900989622763
C3 C 0.790772673455619 -0.205952133834903 0.152048670294548
H5 H 0.725972259774943 -0.359680382119382 0.149282731178153
H6 H 0.650520024011294 -0.143274793027629 0.185964568303983
C4 C 0.794748432220442 -0.167892213976655 0.056043897623694
H7 H 0.864848466559579 -0.014960403256002 0.056848671698616
H8 H 0.931559792354599 -0.233959542709457 0.021409616721459
C5 C 0.538545738099712 -0.237899513996690 -0.002657223094265
O5 O 1.154282310833410 -0.672658921594773 0.515745097146151
N1 N 0.853262672578770 -0.692709238105294 0.206350550184862
C6 C 0.817242416206488 -0.739714971190258 0.287501897835250
H9 H 0.624569492932348 -0.823983509802193 0.292629150888748
N2 N 0.753121825294965 -0.857319243663195 0.460882779533765
H10 H 0.732801074339006 -0.891774630955509 0.524098017415052
H11 H 0.605306212066092 -0.915990127247462 0.409806832520416
C7 C 1.011427979385163 -0.684941770373120 0.361006421680360
C8 C 1.251873840077849 -0.574603430705592 0.348676107672667
H12 H 1.405502331998213 -0.528177304795182 0.405269374086439
C9 C 1.288904117601909 -0.526618688150649 0.264370671763834
H13 H 1.473528486274983 -0.440966259432657 0.253185438184774
C10 C 1.085047778226344 -0.588909687053794 0.194555836204434
H14 H 1.105280148944299 -0.554295884848411 0.127383047602451
C11 C 0.973857406912067 -0.739299970422752 0.450975188350930
#END

data_EWAQAV_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.252302636292780
_cell_length_b 10.942758814711262
_cell_length_c 16.472830036977459
_cell_angle_alpha 100.225933087467808
_cell_angle_beta 95.986420096756262
_cell_angle_gamma 94.157598619767100
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.631080486057329 0.214300539346963 0.042082320954598
O2 O 0.261995587016245 0.536433002586000 0.067581956117288
C1 C 0.190456079076289 0.202710861323784 -0.019633265212750
C2 C 0.347406196739016 0.164664766936306 -0.004982700925029
C3 C 0.478226985908461 0.253203778243389 0.031149150068828
C4 C 0.450607871797962 0.378566102495695 0.054830923461942
C5 C 0.292241503210423 0.415547194296960 0.042828507032522
C6 C 0.162206331931103 0.327795115131329 0.004381491685549
C7 C 0.052692784001429 0.109864690463988 -0.064353586694346
O3 O 0.169412000408941 0.831499433364196 0.365358979228055
N1 N 0.555465878291711 1.098943389485652 0.264813310698970
N2 N 0.297602280169664 1.001173003427252 0.456075417690075
C8 C 0.482983429549656 1.059504510897828 0.325819829088224
C9 C 0.352520088127343 0.966737434931954 0.311824419573773
C10 C 0.300912406959844 0.908691593837715 0.229584323440418
C11 C 0.378006817172398 0.946209331024820 0.165793852530336
C12 C 0.502856084389940 1.043259182981853 0.186122510469405
C13 C 0.266988074993299 0.928501810884260 0.380561962312710
O4 O 0.495858955104371 0.739641753818957 0.488871000419914
N3 N 0.495940415502603 0.644263705323305 0.195110511304542
N4 N 0.374993643834865 0.550470894950121 0.419995846163788
C14 C 0.448531197846571 0.621881045555792 0.266869562692097
C15 C 0.526994567402400 0.680545024335169 0.344821188630610
C16 C 0.662618063268591 0.765874191130995 0.347278151077954
C17 C 0.715500280094996 0.786964991884613 0.273146827253674
C18 C 0.628560323137105 0.724785598983362 0.198349782873090
C19 C 0.464785151530091 0.658201832253629 0.423458321177343
O5 O 0.796129806880871 0.516263530400408 0.446040245469984
N5 N 0.813325382001255 0.395054223165884 0.153288168706487
N6 N 0.676357481581801 0.325641807733427 0.379566220256108
C20 C 0.762217459886604 0.379786466502962 0.225655620447003
C21 C 0.829136545269353 0.451368845020937 0.302339544462084
C22 C 0.954634411433460 0.544253097083766 0.302392150041662
C23 C 1.005663304474600 0.562259594099375 0.227266534124974
C24 C 0.932526321904747 0.485625114774535 0.154067562884857
C25 C 0.766111366223245 0.432749928294931 0.381640473253217
O6 O -0.126939769098656 0.059012653548256 0.414467055053683
N7 N 0.259896100587597 0.320666016390867 0.310415887418869
N8 N 0.000537878283342 0.230836558184051 0.503465055992118
C26 C 0.187495133414933 0.282264744187060 0.371888385981004
C27 C 0.050820997685508 0.194997807636456 0.358634612843366
C28 C -0.010482709183130 0.142791436486503 0.276470199139546
C29 C 0.064975213123512 0.180944537282074 0.212354497436115
C30 C 0.198976972452145 0.270434635301086 0.231858916032433
C31 C -0.031495385451971 0.156876567244272 0.428301346063518
H1 H 0.369159645940938 0.066974107366645 -0.022139162139602
H2 H 0.039485424594036 0.356719029956038 -0.006333271988055
H3 H 0.551859750749257 0.447746362362115 0.081448785686231
H4 H 0.076786552010353 0.014913417613169 -0.057555941461483
H5 H 0.037448092538950 0.111834936764573 -0.131250189865052
H6 H -0.064465880653599 0.129751959967438 -0.041343154950144
H7 H 0.357989869830947 0.581240925390618 0.108203506907168
H8 H 0.708880813502506 0.286493633486268 0.075866436379591
H9 H 0.532831719933037 1.104491842200695 0.388771461267780
H10 H 0.200757642507705 0.835103736821404 0.217317131001368
H11 H 0.342762940522901 0.901855959902415 0.101147433536636
H12 H 0.562940781327658 1.078598063889209 0.137861168297840
H13 H 0.372512624023274 1.082221440037990 0.468128541528805
H14 H 0.235817084605054 0.977586789534487 0.503720589221516
H15 H 0.340766863551269 0.555816518418948 0.261278659658839
H16 H 0.663893283074075 0.739797875001627 0.138700550153498
H17 H 0.822715504676160 0.851435463981520 0.274213495993968
H18 H 0.727410587638624 0.813486295443100 0.406544654665055
H19 H 0.320741372724496 0.532359218993275 0.470818294057039
H20 H 0.359623919981384 0.479339554911413 0.368755414844641
H21 H 0.662146913744933 0.307220677215470 0.221240081474692
H22 H 1.011666570701321 0.601278736616850 0.360497301666920
H23 H 1.100607819895456 0.635603010984366 0.225622463934358
H24 H 0.970798569235262 0.496777572132501 0.094509392092868
H25 H 0.655444825662291 0.255575036817913 0.327794355559153
H26 H 0.620603149105774 0.309243229602799 0.430408566348977
H27 H 0.243533850580186 0.322530162918176 0.434699574729499
H28 H -0.118026612844863 0.075618609505443 0.264780447429491
H29 H 0.020259129385178 0.144010384110156 0.147630023803998
H30 H 0.259143767068943 0.303279456998832 0.182749667377574
H31 H -0.058494877392672 0.206451804587044 0.551650634314696
H32 H 0.068033046653955 0.315311346747477 0.513390889030842
#END

data_NUKYAU_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.547225052749945
_cell_length_b 13.655967060766278
_cell_length_c 14.095911110888055
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.632481151999954
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.815153300505920 0.355313052563986 0.809309851121051
O2 O 1.319478111261393 0.404610116155322 0.949696272879007
O3 O 1.161056429853752 0.261542654267024 0.893208843928719
H1 H 1.029034223256273 0.305981974739104 0.859804250699281
O4 O 2.069885071410150 0.281060647020010 1.129590631807590
O5 O 1.884238822898130 0.142201151508495 1.078118352103002
H2 H 2.039030777577609 0.103431226885964 1.114411498483435
N1 N 0.217269804907411 0.459782579831369 0.657575511697394
N2 N 0.928480551549272 0.506212249260928 0.862653557073829
H3 H 1.076114529712958 0.474413690954289 0.898029910897707
H4 H 0.908351755404170 0.580969059546838 0.865540106464249
C1 C 0.408949367068058 0.426701201791212 0.709173109884014
H5 H 0.432588251417031 0.347678027279328 0.712325418588296
C2 C 0.571032864402865 0.489782829029715 0.757269022798905
C3 C 0.528531598139962 0.590583027187237 0.750508723246247
H6 H 0.649460375155796 0.643281573714439 0.785804643758620
C4 C 0.328273526124059 0.624381121678594 0.697171645001012
H7 H 0.290415561660933 0.702271382099457 0.691793690004150
C5 C 0.176661915818349 0.556746263462291 0.651324447056631
H8 H 0.018574488351631 0.579921336810502 0.608482594623862
C6 C 0.781351750686422 0.446960522583834 0.812647467560543
C7 C 1.321413349166332 0.314112844677068 0.944427098211628
C8 C 1.507583898544268 0.252876788202449 0.994308846365265
H9 H 1.485526609879125 0.173785062043236 0.991128931970324
C9 C 1.699800878447906 0.293967239158427 1.039318217693099
H10 H 1.715469670806632 0.373482315392776 1.040638763899384
C10 C 1.899495734399358 0.237570622026066 1.086617707538901
#END

data_SODDOF_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 11.202765936734377
_cell_length_b 4.899921805006395
_cell_length_c 22.661745801638961
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.094796352067021
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.006190567344448 1.055219834099541 0.282813908038631
C2 C 0.976096027621814 1.265290972662514 0.324827195306935
C3 C 1.061336397430008 1.330491699570652 0.375200628613219
C4 C 1.034033422113095 1.527164167934327 0.416112345325840
H1 H 1.100802741659411 1.572981872283851 0.454573161262870
C5 C 0.923312869957784 1.659853940398977 0.406653783063789
H2 H 0.902574986697163 1.813831875664077 0.438386985378669
C6 C 0.838634850076274 1.598864437532604 0.356726514012258
H3 H 0.752697406120604 1.705077041407463 0.348871715598686
C7 C 0.865159496232091 1.402774816026029 0.316360046728469
H4 H 0.800087602270291 1.354166489939324 0.277494520968859
O1 O 0.925067713352087 0.998882175480474 0.237413120324182
H5 H 0.956909336892193 0.830174229199736 0.208798016193878
O2 O 1.108153096540554 0.938132818249631 0.291143173099145
O3 O 1.170009886149760 1.203537568908016 0.384198716056954
H6 H 1.166118596143418 1.069704793028797 0.348735063273238
H7 H 0.745160103530790 0.404845620525188 -0.040015454516789
H8 H 0.814488013653219 0.661234973197455 0.008021000556301
C8 C 0.859084825188362 0.261179093444021 0.030819836311679
C9 C 0.942090747579810 0.344499018669641 0.085505479047512
C10 C 0.915235385011534 0.557697162167781 0.122227369436831
H9 H 0.833053723667757 0.678099689829249 0.112406724867012
C11 C 1.091898257760466 0.486043457678890 0.187434162356945
H10 H 1.147154125811835 0.554721501694305 0.228107464334395
C12 C 1.124877995137196 0.270383843592968 0.153260506692313
H11 H 1.208913453725277 0.162102181545503 0.166754691862086
C13 C 1.048567739037960 0.197251134995242 0.101972561428586
H12 H 1.071477042754281 0.031598366365345 0.073636285386534
N1 N 0.988516884440375 0.623704563153533 0.172184048738607
N2 N 0.796469332566257 0.458667544691905 -0.000543592254576
O4 O 0.850958347566417 0.014441479384591 0.016602161215414
#END

data_NUKZAV_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 4.936596004110451
_cell_length_b 35.452855668858014
_cell_length_c 8.579026386353465
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.076561963561318
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.869388985265154 0.300840179601762 0.483195546263880
O2 O 1.115242958683826 0.329822920304009 0.823681874054262
O3 O 0.868322691677299 0.366763165045761 0.971121188565692
H1 H 0.783108305536400 0.340153199256253 1.009886763117395
O4 O 0.959189956143402 0.637894292420236 0.623748573819263
H2 H 1.044013218793515 0.661054690819497 0.570908853150678
O5 O 1.299768643710441 0.604122554412036 0.531683349940484
N1 N 0.646311698366803 0.192185853572973 0.574911663155800
N2 N 0.528813788787210 0.326977001593011 0.608767896905928
H3 H 0.582492988651760 0.353111053297400 0.568262037694115
H4 H 0.370454752800215 0.325332221073613 0.679184681780460
C1 C 0.447006246186724 0.185504198795673 0.668215124929378
H5 H 0.400268664073505 0.156126439261212 0.691501903574966
C2 C 0.305866767538059 0.214520530036180 0.733707440015028
H6 H 0.146206366815359 0.208379048987801 0.809035076855097
C3 C 0.374147889137373 0.251637840653849 0.702707573280123
H7 H 0.264563744584863 0.274598043977827 0.753221366992097
C4 C 0.583163407516964 0.258762787772560 0.606926986196287
C5 C 0.713096358951151 0.227863198371087 0.544735920985911
H8 H 0.874522171154909 0.231903114047478 0.467906944207235
C6 C 0.668437101149618 0.297462821022156 0.564283947752378
C7 C 1.050608768615454 0.361570896778547 0.870231433917468
C8 C 1.185586759200709 0.397220801583386 0.818310001318340
H9 H 1.253769896682637 0.392029904850165 0.701870085380537
H10 H 1.373535962440738 0.400530785795378 0.896926702068466
C9 C 1.014075373915089 0.433145049412548 0.817090889088829
H11 H 0.945668993421817 0.438003970686397 0.933927318417470
H12 H 0.829496857604439 0.429187584589640 0.737186377652295
C10 C 1.169678698616331 0.467620533154635 0.765608895034601
H13 H 1.350991680950341 0.472349784387876 0.848008147201924
H14 H 1.247754985035430 0.461835745505787 0.651477458577905
C11 C 0.997111205676546 0.503466143279937 0.753119997675715
H15 H 0.925508063477668 0.510010343192161 0.868269535639277
H16 H 0.812008100533985 0.498244187155817 0.674447594729572
C12 C 1.147649096120649 0.537503445425615 0.693519208406151
H17 H 1.335456675843469 0.542576395111039 0.769797497552889
H18 H 1.213195666231300 0.531310027490217 0.576984834920239
C13 C 0.974060278566249 0.573106084854809 0.685283316172419
H19 H 0.773610660295689 0.568080435080998 0.621182895737811
H20 H 0.929576433895352 0.582492380886222 0.802501309728621
C14 C 1.096562713962433 0.606255262549935 0.606466181750225
#END

data_EXAQIE_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 3.970528569449887
_cell_length_b 12.314323856572949
_cell_length_c 24.273925398024620
_cell_angle_alpha 100.264038898209989
_cell_angle_beta 91.458717058805533
_cell_angle_gamma 92.026565940500817
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 1.065086472820380 0.519069183989938 0.117697320689573
O1 O 0.362015740284059 1.178726809510320 0.269138228800423
O2 O 0.438910056098102 0.995595905445951 0.247189435651059
N1 N 0.677040671488544 0.917768091245304 0.148384382355786
C1 C 0.582336526157580 1.111354410323428 0.180640295450865
C2 C 0.693407675302432 1.024242900155673 0.138780797685572
C3 C 0.830561048411821 1.051986424807406 0.089732157542849
C4 C 0.845224946206328 1.160186485892167 0.081269854956539
C5 C 0.722746727690887 1.245193842481306 0.121036060012162
C6 C 0.597142909413993 1.219924458446592 0.170100890265103
C7 C 0.455586175991631 1.090708904214224 0.234537710118257
C8 C 0.718520965684223 0.819391055108208 0.110872515908342
C9 C 0.868170917506423 0.731540149212120 0.131863793307339
C10 C 0.885535384314633 0.631338343102296 0.094618141963070
C11 C 0.767437215141754 0.615706066549954 0.039221087066111
C12 C 0.626149827743153 0.703909859955618 0.019572389359819
C13 C 0.600400432815209 0.804897262266870 0.054955093016795
C14 C 1.001347620118259 0.746555727363631 0.191204632553399
H1 H 0.259217825742281 1.159291666297290 0.307797552603985
H2 H 0.933344764440808 0.987396248820621 0.059077032638868
H3 H 0.958163261734401 1.179295735321413 0.043503075974558
H4 H 0.731960344808260 1.330006996615596 0.114108247872366
H5 H 0.506546028166207 1.284621611792496 0.202049182581360
H6 H 0.604446661343532 0.913875422261213 0.188366385864765
H7 H 0.780765452158744 0.535733368332972 0.012244695414896
H8 H 0.529833797785716 0.692675337687955 -0.023508275216034
H9 H 0.477596515850261 0.872119171667825 0.039995067260347
H10 H 0.820337542661794 0.715964471245100 0.219019139687145
H11 H 1.061839889505075 0.833746495959982 0.208132028208327
H12 H 1.229847257991648 0.700154082271206 0.193646036631514
N2 N 0.099389883621353 0.134464982345377 0.358029071047509
C15 C -0.055699205294737 0.034239389586141 0.350480099986707
C16 C -0.211738800193148 -0.007512173406446 0.393567275254469
C17 C -0.198296901987559 0.058901268764278 0.446735846347265
C18 C -0.043948075730845 0.163794419854099 0.454301848383785
C19 C 0.102949800779350 0.199412692646278 0.408830838464007
C20 C -0.378726160723737 -0.120839673715112 0.383903389861726
N3 N -0.493755663242709 -0.160403938612677 0.331381235824851
O3 O -0.401773247769089 -0.173131528561174 0.423554401145059
H13 H -0.043755138680036 -0.013813251567142 0.308460110080751
H14 H -0.309648735492689 0.028583706740217 0.481783308672583
H15 H -0.034492837886894 0.216993130281748 0.495127996968246
H16 H 0.230024977754862 0.280431387242603 0.412884958599727
H17 H -0.502454522081891 -0.109477481789205 0.302554226908645
H18 H -0.609902006028020 -0.238931780599324 0.321419952280109
N4 N 1.170619498776151 0.622530633561300 0.311935528717661
C21 C 1.016583067110904 0.615195565362669 0.359695647556092
C22 C 0.863896734253732 0.517449011359314 0.370556820919329
C23 C 0.875326067552712 0.422712065532073 0.329383409858808
C24 C 1.031756031893940 0.429749324985038 0.279454006081109
C25 C 1.175678481901001 0.531021841015778 0.272509430161189
C26 C 0.703207414580695 0.510279234887346 0.424975985354428
N5 N 0.605274971713226 0.604222693173002 0.456165742055525
O4 O 0.668204781297455 0.417701988828829 0.439482986900168
H19 H 1.023174846275857 0.690820238634651 0.390929108816278
H20 H 0.760578891139784 0.345211937834528 0.336660582699147
H21 H 1.044794266206240 0.357309024345228 0.246754504889519
H22 H 1.302122065597734 0.539360758918060 0.234055867707586
H23 H 0.604202948059309 0.676989923479131 0.441330471177363
H24 H 0.498300765804815 0.599335789418221 0.494206988204378
#END

data_IACNCA_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 11.190621015691315
_cell_length_b 5.073314656535449
_cell_length_c 26.395899224483031
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 107.870296274270331
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.534529303582135 0.386785048361570 0.072258212326952
C2 C 0.410738457820468 0.380446623186025 0.047121834429255
C3 C 0.327893747238053 0.559888898278944 0.058649799998314
C4 C 0.376334804893269 0.753772916619920 0.097166392537687
C5 C 0.504669669824903 0.757620175710546 0.123524468220462
C6 C 0.580130239771704 0.569365255236566 0.110191146157410
C7 C 0.190293483125775 0.529605461142522 0.032269648281106
N8 N 0.120593836362253 0.747308553109307 0.022010123619309
O9 O 0.144153783793665 0.301853008915469 0.021640058395004
N1' N 0.110393337545257 -0.374619484966817 0.235798804224462
C2' C -0.000556634955008 -0.392873749306995 0.195012514756399
C3' C -0.002276084512414 -0.211256831300394 0.155809717834118
C4' C 0.168621810179880 0.136265501285214 0.152845452518485
C5' C 0.287704056665300 0.225456563615375 0.181574331761681
C6' C 0.354975691250169 0.110996122971765 0.230742342830942
C7' C 0.303731655277822 -0.093147393830559 0.252538509716090
C8' C 0.183493822128180 -0.180901968258718 0.223977292095071
C9' C 0.114729811187967 -0.071162057732579 0.173668925887475
C10' C -0.104938489775446 -0.169285218682159 0.104892447828241
C11' C -0.209931399401319 0.013682399172297 0.108140249892055
O12' O -0.289483524862560 0.074201006179025 0.060567769764194
O13' O -0.222674009002832 0.094710667638823 0.150285077253033
H1 H 0.376128356378165 0.228703898640899 0.016871003706929
H2 H 0.314365238064987 0.893801203808224 0.108023384555795
H3 H 0.546246711562776 0.901491961801582 0.154407357192208
H4 H 0.680322895524466 0.557881492001591 0.131007995083348
H5 H 0.024277496028530 0.728609902127528 0.005733434868199
H6 H 0.158577894019482 0.932646939919725 0.027449974191685
H7 H 0.132171060943965 -0.470901063913661 0.271433608993573
H8 H -0.070269394211997 -0.538465617867960 0.196448504562588
H9 H 0.117731170942488 0.228141796388631 0.115106347303652
H10 H 0.329555357076630 0.389084939156857 0.166393822959932
H11 H 0.448342593319508 0.184961188423168 0.251987880381002
H12 H 0.354630746891648 -0.182587041915261 0.290479251106861
H13 H -0.150236794062773 -0.356809018894962 0.088567788978353
H14 H -0.068442420620541 -0.092007072324211 0.073714870249805
H15 H -0.363304872902445 0.194183572926792 0.064962708302785
#END

data_FIFLAI_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.357902645656679
_cell_length_b 4.946111908178664
_cell_length_c 62.121631444272218
_cell_angle_alpha 55.286428969357168
_cell_angle_beta 62.859993383334249
_cell_angle_gamma 90.494378051377240
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.002294794556530 -0.122195354173663 0.369100430075595
O2 O 0.472734626577942 0.220797958109690 0.345708764662872
O3 O -0.656615973914781 -0.497610879650090 0.472193393910097
N1 N 0.230383952297647 0.190640734540536 0.394934831065536
N2 N -0.701549523306328 -0.150833225711336 0.485736762170819
C1 C 0.271112221819672 0.041427487543597 0.347019890914618
C2 C 0.412628591851258 0.055679645404383 0.318919655273076
C3 C 0.197369083540183 -0.024885090565144 0.311913096085946
C4 C 0.368993406758895 0.019457453584595 0.281872864585293
C5 C 0.173310612434492 -0.020474234833378 0.271355261098111
C6 C 0.349413336467203 0.008646679086024 0.242168633725736
C7 C 0.163001157323389 -0.009874599724848 0.230061092767830
C8 C 0.338110908671229 0.011190942122526 0.201333844964571
C9 C 0.150813352534704 -0.007480468539877 0.189304658438378
C10 C 0.324397792329427 0.010992163847254 0.160713438541321
C11 C 0.136305462024884 -0.007885778222984 0.148763596611564
C12 C 0.309226015458983 0.010158004351870 0.120189338573864
C13 C 0.121100383783469 -0.007142538377546 0.108191425605398
C14 C 0.293006798000955 0.008943619225398 0.079715832272413
C15 C 0.105516809123984 -0.003672365032014 0.067509909467252
C16 C 0.274096153386881 0.001284241479986 0.039651155075539
C17 C 0.088754910658799 0.001059808700469 0.026901547034145
C18 C -0.063508137834966 0.001190995441105 0.417533313175419
C19 C -0.214171314308629 -0.014162839328364 0.443650366836001
C20 C -0.049079050937918 0.181821998700959 0.445651271596113
C21 C 0.256298072277987 0.377391972382957 0.422173295798692
C22 C 0.389002536393670 0.374185728665619 0.397179076585746
C23 C -0.540259819222225 -0.236838709584256 0.468193752137537
H1 H 0.371373098817035 0.198938571167664 0.365849008432527
H2 H -0.931634583689089 -0.291091272993260 0.501677801845859
H3 H -0.623596968481367 0.094547060281635 0.478579136718180
H4 H 0.529890566439852 -0.132713676978754 0.323243555701504
H5 H 0.592000173446022 0.317420617065427 0.298247222709548
H6 H 0.031526651155973 -0.296450274839597 0.331955949736851
H7 H 0.068388216680600 0.150734755668217 0.309441841389401
H8 H 0.482333825897965 -0.172586593328825 0.285503748755935
H9 H 0.552021029518916 0.281945904374978 0.262459755207786
H10 H -0.017135068558313 -0.276052831654306 0.291007590576660
H11 H 0.072529867934293 0.183940191002010 0.266255268171268
H12 H 0.442606300394708 -0.202364859456593 0.247560175526867
H13 H 0.546557530683948 0.258981267898404 0.223027941486851
H14 H -0.036230874204347 -0.257840176365390 0.249237786730136
H15 H 0.073414057702145 0.204327998524664 0.224203298048044
H16 H 0.426676990066668 -0.203887254391577 0.207274491504959
H17 H 0.538018714417962 0.258582257770742 0.182079809683379
H18 H -0.049575702453931 -0.254348238897327 0.208620650725391
H19 H 0.062896123709302 0.208159488752477 0.183288527999081
H20 H 0.412036999801960 -0.204872746005969 0.166742896202677
H21 H 0.524949975714785 0.257681465138516 0.141374991319598
H22 H -0.064323052833219 -0.254494137750457 0.168119117124991
H23 H 0.048747572427369 0.208059299808757 0.142735664918570
H24 H 0.395867408160959 -0.206530567764548 0.126252142797256
H25 H 0.510446513298251 0.256121489201157 0.100869648400392
H26 H -0.080588820902037 -0.252586135631746 0.127555563952768
H27 H 0.035113420723727 0.210118557608543 0.102067950065333
H28 H 0.375622709741595 -0.211074689909430 0.086035424144589
H29 H 0.496644617510249 0.252262505125866 0.060406896992654
H30 H -0.101494644593194 -0.243000540101199 0.086957280707051
H31 H 0.028667449929871 0.221012594369147 0.060516419744817
H32 H 0.343922420905648 -0.228548427392571 0.046936479943778
H33 H 0.484429467087827 0.235595790225627 0.020593947736831
H34 H -0.119206207951570 -0.235167915228431 0.045239096859784
H35 H 0.214920039797193 0.005920630028991 0.006880072535442
H36 H 0.021278987758188 0.232093564161762 0.018855071646240
H37 H -0.179844382187156 -0.138627169852149 0.414153414020260
H38 H -0.157516170061838 0.177464824387087 0.465583534110439
H39 H 0.392261130481031 0.531661598391833 0.422954126776618
H40 H 0.628293217460576 0.526177984709556 0.378512104856453
#END

data_NUKYUO_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.402732846241562
_cell_length_b 7.384550270541761
_cell_length_c 17.890062445263197
_cell_angle_alpha 99.934593783834202
_cell_angle_beta 94.574103888897966
_cell_angle_gamma 103.563090254016444
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.843303852312256 0.674217354410088 -0.019867122470344
O2 O 0.123151417621813 0.252081795239298 0.152628175662133
H1 H 0.117900957308204 0.270408386676758 0.095549256658830
O3 O -0.281831441109884 0.069950933336597 0.120209694152308
O4 O 0.775404758985412 0.316703588190403 0.570560789018234
O5 O 0.482021775461154 0.208563550471413 0.646631198981760
H2 H 0.641720946755839 0.241414505173669 0.687432127042325
N1 N 1.130427628494638 0.707753732468720 0.243112502206689
N2 N 1.236542161820268 0.864638203572782 0.029934798217659
H3 H 1.263302530326558 0.896147424771559 -0.023356081716046
H4 H 1.378233283179556 0.926049619205035 0.074380868785749
C1 C 0.898037769588557 0.608387390157517 0.253371849169898
H5 H 0.879158867436287 0.582754225059557 0.311103214552448
C2 C 0.695412373469117 0.543200184744458 0.194228427420020
H6 H 0.510413442535039 0.460522257650026 0.204074238896281
C3 C 0.734375905629886 0.585202903308579 0.122533208468908
H7 H 0.581411856346681 0.536203104666373 0.074700417931623
C4 C 0.974737120190170 0.693150447287459 0.112141968853809
C5 C 1.167814148643568 0.749778314406536 0.174399460932835
H8 H 1.360788934654792 0.831244510747479 0.169949884699683
C6 C 1.016888444193499 0.744404000263618 0.036350111061129
C7 C -0.091893533016711 0.148394313613255 0.169078813608890
C8 C -0.094431177337135 0.131513118896589 0.251696235625455
H9 H -0.179608603122978 -0.018496763924211 0.252803269401950
H10 H -0.236509875027357 0.205836514165561 0.273596071347330
C9 C 0.160760533494427 0.205601418693888 0.303818561480272
H11 H 0.236751016715258 0.358099403289611 0.305325573258602
H12 H 0.302439380964060 0.133889792883993 0.280100372739122
C10 C 0.128904610720069 0.171771508717199 0.384727354697111
H13 H -0.008215869338752 0.248293897454342 0.408583908018314
H14 H 0.041703352596217 0.019781161195661 0.381834287353575
C11 C 0.378550105631815 0.233037761052793 0.439615583679471
H15 H 0.466576065801359 0.385084229039163 0.443996287718115
H16 H 0.518112785115694 0.157167070414298 0.417449507690941
C12 C 0.324514604219345 0.193220527279467 0.518331724420590
H17 H 0.179282941810853 0.264447336737603 0.539931603919077
H18 H 0.236984462587603 0.040815050027071 0.514329602048880
C13 C 0.551804790202757 0.246960764367957 0.579449398208177
#END

data_EXAQOK_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.018920133473834
_cell_length_b 12.354549124534506
_cell_length_c 24.088053784040515
_cell_angle_alpha 99.809178009489315
_cell_angle_beta 91.731880478295182
_cell_angle_gamma 92.232380100171099
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.590161347309768 1.110834751240318 0.180626035180358
C2 C 0.685230752247538 1.022162670174819 0.138548167185195
C3 C 0.834498647984234 1.047951022967655 0.089717495500544
H1 H 0.922678018975148 0.981664248042887 0.058842793106991
C4 C 0.877421084638187 1.155712595264564 0.081759350691405
H2 H 0.998409388703926 1.173179119600898 0.044183540385666
C5 C 0.772506371975404 1.242483655836267 0.121842663028617
H3 H 0.804980154830374 1.326955541324148 0.115255389100346
C6 C 0.633612820028876 1.219150653603810 0.170556763388026
H4 H 0.555441919730894 1.285066251378108 0.202683040999837
C7 C 0.452769262252830 1.091671270699782 0.234186244527693
O1 O 0.373316892380904 1.180765657934368 0.269088781404063
H5 H 0.264218840875690 1.161498709749550 0.306964888142854
O2 O 0.414564849371571 0.996991297559419 0.246739780789517
N1 N 0.640590029488871 0.916267783367174 0.147428095833960
H6 H 0.560407955426650 0.912418595919777 0.187151438688754
C8 C 0.689782750182406 0.818135170684178 0.110306771201610
C9 C 0.839253712850473 0.731683627918071 0.131972332814172
C10 C 0.869271400970691 0.630313923543135 0.096015787655299
C11 C 0.754126158916625 0.617025272826254 0.039848995767575
H7 H 0.774405867494990 0.537787403452034 0.012686243810675
C12 C 0.610239480448514 0.703131691397666 0.018713869342365
H8 H 0.517728414566585 0.691699539505754 -0.024940385351045
C13 C 0.576989731450181 0.803375742022757 0.053723716023716
H9 H 0.453223769751266 0.869521634870581 0.038069325070142
C14 C 0.965858326721511 0.747671828371645 0.192312051352409
H10 H 1.201273235757093 0.706944020231062 0.195831430710151
H11 H 1.009988770954752 0.834855685370804 0.210115840242107
H12 H 0.792309934902620 0.712474619476350 0.219693978336846
C15 C 1.027025563791971 0.536352706748051 0.117511902808564
H13 H 1.285869582668540 0.558257095001685 0.132467393340942
H14 H 0.893736162028341 0.512394909464094 0.153071752088840
H15 H 1.031592363583335 0.464340982426111 0.084050648386505
N2 N 1.177651669672490 0.624682950704927 0.312258871981579
C16 C 1.016908490064898 0.617325317451587 0.359501873915281
C17 C 0.870778153518179 0.519149675139802 0.370788453113966
C18 C 0.895319683266039 0.424198811230315 0.330560049811589
C19 C 1.059824657939524 0.431079905979058 0.281189863332151
C20 C 1.197047401629346 0.532741415452023 0.273918886299935
C21 C 0.705125549390047 0.511531433379378 0.424956344048005
N3 N 0.603673020053392 0.604591994990287 0.455559275252071
O3 O 0.670492177801028 0.419289371848227 0.439837360734100
H16 H 1.012112161838955 0.693366099940664 0.389958471291326
H17 H 0.785301254652974 0.346509966276426 0.338222069821304
H18 H 1.085589553355976 0.358204044476413 0.249482400910179
H19 H 1.331896116160510 0.541153561530411 0.236156953387808
H20 H 0.604080694233283 0.677328625093537 0.440578347250988
H21 H 0.495570494144705 0.599164182458801 0.493567478969989
N4 N 1.096181607014816 0.136216311056115 0.357938021947433
C22 C 0.939168557658746 0.036778874916013 0.350216529724828
C23 C 0.784488660900354 -0.005455576851729 0.393512569424068
C24 C 0.799636567968977 0.059790049845396 0.447061719453831
C25 C 0.954933523063399 0.164030804571696 0.454791534730368
C26 C 1.101716537257763 0.199906380033249 0.409145582069994
C27 C 0.619423832496812 -0.118491526936083 0.383704379185405
N5 N 0.499876696557100 -0.156596015371437 0.331044591946698
O4 O 0.602821532617296 -0.172132862105370 0.423350844861472
H22 H 0.949322178940934 -0.010557595228065 0.307924862665344
H23 H 0.689403250851800 0.029094304289459 0.482286602735088
H24 H 0.965965428770718 0.216344969599471 0.495906001341043
H25 H 1.230433822429904 0.280314437068535 0.413418536375198
H26 H 0.486446414181624 -0.105136355354390 0.302159753816344
H27 H 0.387427768020405 -0.235094029157582 0.321142765388679
#END

data_EXAQEA_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 15.000050748503744
_cell_length_b 5.032007116154242
_cell_length_c 24.767832878248555
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.691553997296893
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.640114595969427 1.068967270803152 0.601556221534489
C1 C 0.693835602659220 0.883860717213822 0.588653664064034
C2 C 0.748463423186564 0.689065578106484 0.630863872309907
C3 C 0.741174631490997 0.692636730968568 0.685440204569667
C4 C 0.684427139033142 0.881378940990479 0.698019004129765
C5 C 0.636461304762032 1.065763845993090 0.654485835881037
C6 C 0.810955003270144 0.490025637373736 0.618982032159608
O1 O 0.858340629581613 0.332583914896788 0.663708789231926
O2 O 0.820029021009596 0.473603916528831 0.570966964963616
N2 N 0.696856569215270 0.881228253208260 0.534185798258641
C7 C 0.649295624185035 1.034266940920225 0.484431146872591
C8 C 0.663231380388593 0.956779148599003 0.433642933693045
C9 C 0.619967422641361 1.098302668755579 0.381854399262606
C10 C 0.561115959274154 1.318427495167767 0.378722443684935
C11 C 0.546973969899006 1.393303890494777 0.428915412350222
C12 C 0.590139466184528 1.255100566466918 0.481384451092106
C13 C 0.633005637782754 1.009800137739766 0.327728271032086
F1 F 0.707975535892617 0.833931718691410 0.338826925459192
F2 F 0.552367785490403 0.884467418600809 0.288645642205627
F3 F 0.651217796343546 1.217096700400311 0.297452316823425
H1 H 0.780508712248341 0.543114838997441 0.717523921351546
H2 H 0.676808104888500 0.886524881591956 0.739839374830565
H3 H 0.592309649606875 1.220235888619652 0.662814244772516
H4 H 0.905320634027835 0.196505778538177 0.654183472229148
H5 H 0.741173605053119 0.732366484055201 0.530371173901099
H6 H 0.709060847743347 0.787291296333146 0.435344166680767
H7 H 0.527651907824333 1.427308242288361 0.337921685899191
H8 H 0.501529805628859 1.564117764653213 0.427453845866373
H9 H 0.579200441762084 1.314952927966769 0.520359743961870
N3 N -0.020889576794820 0.998786059508940 0.650829218797891
C14 C 0.007927338416078 1.006980857824125 0.606035479100911
C15 C 0.075392419341053 0.828999166427129 0.600596782684827
C16 C 0.114934745885156 0.637997766964717 0.644281916349232
C17 C 0.087019230623532 0.634998986900356 0.691800885535178
C18 C 0.018459935204110 0.817265851014998 0.693230358239795
C19 C 0.106197779616550 0.862806697260426 0.550282010321954
O3 O 0.110479777116897 1.090873816559956 0.531274924300879
N4 N 0.129721799373641 0.642611137869870 0.528461985599970
H10 H -0.023897360705437 1.160410218498702 0.573354812776281
H11 H 0.168714782904613 0.498213291916819 0.642007377359167
H12 H 0.119123908635440 0.496198069595925 0.727738240349168
H13 H -0.005735105442095 0.821074248005567 0.729370833775780
H14 H 0.117115260479898 0.453395130281224 0.539310558406475
H15 H 0.152182921203418 0.657583781575660 0.494520626535213
#END

data_GOGQID_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 5.171718328316868
_cell_length_b 11.503323667368951
_cell_length_c 23.225623686429984
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.428125164496450
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.655097358021072 0.690495318418220 0.634090772678685
C1 C 0.825055685580166 0.623768683760888 0.605209198879926
H1 H 0.793774737863426 0.530321714256867 0.608716804100945
C2 C 1.029503878482203 0.670376712149039 0.572875888450272
C3 C 1.053445387594995 0.791285990647224 0.570764014000750
H2 H 1.211936192394616 0.828403148890528 0.545686414594400
C4 C 0.878064890281194 0.860688077348776 0.600699668493230
H3 H 0.894029071499587 0.955033147335164 0.600419755564145
C5 C 0.681330309336455 0.806366943772839 0.631921037844202
H4 H 0.539834069027090 0.857255306443396 0.656261798232691
C6 C 1.225046457587915 0.598397859504071 0.540675921971171
O1 O 1.365631731251499 0.646793723041747 0.503300113480841
N2 N 1.243500877830167 0.485678396533394 0.553868011233853
H5 H 1.383266780336101 0.436285581422798 0.532964458572881
H6 H 1.134942037306409 0.447736203543959 0.585723561713843
C7 C -0.205908080948056 0.697516391250583 0.809288570142729
C8 C -0.224586255549479 0.581867062817778 0.790018612449145
H7 H -0.382403621691214 0.527574721414557 0.805614203537062
C9 C -0.051061870282487 0.537838057231852 0.749931123100026
H8 H -0.070897022617884 0.450183692021440 0.732916129502997
C10 C 0.148944623128945 0.608440864239898 0.727739454975856
C11 C 0.165588291542866 0.725044667242776 0.746133792947895
H9 H 0.319442991023208 0.780440189839641 0.729408531702113
C12 C -0.009993633226925 0.768831995017578 0.786127282628052
H10 H 0.007173337182719 0.858634008833053 0.800583781401656
O2 O 0.312556736992099 0.560615352408238 0.689428739956315
H11 H 0.441189858866462 0.619228976605281 0.671383885005060
C13 C -0.384953210578796 0.745287509944397 0.852724633888736
O3 O -0.408065911962929 0.849605391369835 0.864212033269247
O4 O -0.525056544477234 0.661838301362261 0.880184322707858
C14 C -0.713546538404294 0.703624685883181 0.922299797685289
H12 H -0.844975043279233 0.763890979862175 0.900690803637818
H13 H -0.610030595535800 0.751172679848590 0.955880409921690
C15 C -0.857651400197472 0.600059510557394 0.946144692982634
H14 H -0.950421354576601 0.550869192384397 0.911603355691869
H15 H -1.008015282845406 0.631897993205940 0.975716648291458
H16 H -0.729549593865621 0.541920433547563 0.970094383982659
#END

data_NUKZID_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z
_cell_length_a 9.307927074255337
_cell_length_b 35.571560149809621
_cell_length_c 4.866286270269557
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.611503391224903 0.303619498768718 1.766323444056863
O2 O 0.937725651620159 0.329967584450226 0.971559371742062
O3 O 1.139192382176843 0.361030008137362 0.850771830277684
H1 H 1.160980660383191 0.336631186026081 0.722864403279977
O4 O 0.503467793598543 0.636214819266079 1.438314299787482
H2 H 0.446836600798104 0.658539523080439 1.353589629816065
O5 O 0.427083051294227 0.603072511364005 1.069277628675700
N1 N 0.713199946494487 0.195244164741976 1.553266433967951
N2 N 0.716713860708805 0.328969246778798 1.387827895983600
H3 H 0.673842397536738 0.354808671001946 1.439381496723620
H4 H 0.782238444044842 0.326905935554295 1.218152087246153
C1 C 0.675797573348289 0.230762006242640 1.610140934524789
H5 H 0.595866858788698 0.234737521787696 1.770661932241251
C2 C 0.734691948144217 0.261585021402527 1.471831931803719
C3 C 0.835566337968251 0.254566755186677 1.265169762245776
H6 H 0.884492851559463 0.277572602964220 1.150908274279219
C4 C 0.874129194040520 0.217654419788844 1.206972074367311
H7 H 0.952902681611603 0.211489603798007 1.048607089034335
C5 C 0.811262696638372 0.188680694155284 1.356278742844910
H8 H 0.839975060381485 0.159488338037631 1.317154664944201
C6 C 0.685365024421437 0.300037428783173 1.549630626631568
C7 C 1.020653795085111 0.357221653768864 0.996013019618534
C8 C 0.991147315084938 0.389465282327793 1.189994444179159
H9 H 1.093366229504257 0.401317448291723 1.261919239470368
H10 H 0.933431193291648 0.378504700360446 1.369458971637781
C9 C 0.901108490672618 0.420231737883070 1.049573078304925
H11 H 0.803375946481684 0.407582588146651 0.962147072191216
H12 H 0.962026771721026 0.431858517672318 0.875287848177232
C10 C 0.859439645501360 0.451625120046675 1.248623999125594
H13 H 0.795834409029354 0.439545800643832 1.417659795390358
H14 H 0.957330705998750 0.463529897463895 1.342379882737459
C11 C 0.773146118180215 0.483112587206883 1.112865980952650
H15 H 0.677503158273273 0.470988379828874 1.013075727631228
H16 H 0.836773396548205 0.495927888201077 0.946308310159012
C12 C 0.726309799932587 0.513529100405356 1.315751974652394
H17 H 0.667516544611654 0.500290833220705 1.486898180654391
H18 H 0.822343555585842 0.526484210341131 1.408901504192863
C13 C 0.632818489035726 0.544165249767862 1.187303040613735
H19 H 0.690370434998273 0.557235821058048 1.014311217226991
H20 H 0.535075887876584 0.531651565271842 1.099033850055808
C14 C 0.592243369969440 0.574460365202249 1.394781693250292
H21 H 0.533589457802325 0.562442527442360 1.570978044653690
H22 H 0.688639219578943 0.587698874042387 1.481484967650361
C15 C 0.499615095310242 0.605650476642640 1.282096704830793
#END

data_NUKYIC_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.941381437711913
_cell_length_b 5.389394007622430
_cell_length_c 23.904505154922688
_cell_angle_alpha 93.660278807566471
_cell_angle_beta 92.582096617932734
_cell_angle_gamma 91.815144862147989
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.155009581535394 0.576773331663868 0.305272792470326
O2 O 0.592861542722997 0.077864788836214 0.082870785374570
H1 H 0.728110634232155 0.079853490525856 0.117850385476067
O3 O 0.448814182747829 0.436601265920809 0.124210847875341
O4 O -0.224458307541388 -0.008361966280383 0.360235560544270
H2 H -0.170722520460084 -0.171342750267437 0.339122547845303
O5 O 0.160528958306309 -0.049523985131982 0.413202718749090
N1 N -0.055493787387368 0.075475571653479 0.168789728751578
N2 N 0.288150383010646 0.555186307755034 0.333829975129521
H3 H 0.264748064166574 0.699802636858121 0.363654549085179
H4 H 0.479357816786436 0.506648147440400 0.323896040709080
C1 C 0.107875046128133 0.276722606819389 0.256674216705432
C2 C 0.309734602585472 0.101514504087025 0.261179645361094
H5 H 0.449813325309183 0.107855300834650 0.297803241773324
C3 C 0.324265476298600 -0.085657010097643 0.218757841780553
H6 H 0.477319382490493 -0.225786766091436 0.220394353446633
C4 C 0.137322655313993 -0.093407813085035 0.173258426940238
H7 H 0.145479291662085 -0.238815502316014 0.139615620358652
C5 C -0.070018192111587 0.256578032295393 0.209343877618140
H8 H -0.228783655787995 0.389292012284124 0.203015432295184
C6 C 0.074452254583958 0.479784224288141 0.300409380863530
C7 C 0.434380327681471 0.274158915281256 0.085248672695395
C8 C 0.235285420167750 0.268575346044064 0.035420121253022
H9 H 0.089537063719691 0.113606775830429 0.040434119889194
H10 H 0.343140991218997 0.211939773486390 -0.002276725688386
C9 C 0.084614580400177 0.507099432153920 0.027742365188460
H11 H 0.230256475855415 0.666284364404436 0.029248080612002
H12 H -0.048804106964135 0.542514715983657 0.062792594116704
C10 C -0.053093035204422 0.057234583557837 0.403805758965522
C11 C -0.153101662919775 0.269346800492812 0.440509928475964
H13 H -0.319124344919203 0.189727086242369 0.463819793269487
H14 H -0.250084159858437 0.400398031129998 0.413191623042649
C12 C 0.061129060799753 0.400288514360116 0.480736650359426
H15 H 0.219959089607500 0.485731096040097 0.456741344687850
H16 H 0.160429852620741 0.262384904275014 0.505836260852606
#END

data_JILZOU_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 32.670200867670466
_cell_length_b 5.458302484559040
_cell_length_c 14.920378253495064
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.491479585984791
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.293727023339020 -0.140311781344879 0.411211134484709
O2 O 0.236158986752634 -0.573419320078308 0.268195241760127
O3 O 0.159876563183175 -1.478911039481099 0.121540457373850
H1 H 0.158901267351020 -1.337768238379218 0.173512968421582
O4 O 0.210673964099715 -1.249637645656892 0.077891921400873
O5 O 0.216775471708152 -1.560708481915436 -0.064572982771016
H2 H 0.243566639244741 -1.650920501679140 -0.054058082916380
O6 O 0.456518280043850 0.204667818365081 0.543918021564504
H3 H 0.433413680333414 0.235950702580147 0.482882137709544
O7 O 0.439282594778770 -0.196080895189461 0.521805147865286
O8 O 0.504190331097291 -0.343644260936995 0.639907246069029
H4 H 0.483436136622565 -0.423649793205389 0.594772712744432
N1 N 0.400942875855144 0.271451833610308 0.406953283967618
N2 N 0.282372773654475 -0.141744915837086 0.256964619493486
H5 H 0.262447281691134 -0.289614016061507 0.257648491914092
H6 H 0.289561658953217 -0.085760234273039 0.195477188458126
N3 N 0.228645045413165 -0.495651305228154 0.414717747363086
H7 H 0.251459809566509 -0.364174020040796 0.417236236055414
H8 H 0.216590010499952 -0.536332552635932 0.472457607353373
N4 N 0.156692342101332 -1.160911707723488 0.246007195160370
C1 C 0.399643581324598 0.454449632749390 0.346131705619876
H9 H 0.426421501274790 0.575980632096051 0.353758289986637
C2 C 0.366135522617989 0.482054055645204 0.277575838229589
H10 H 0.365982310114301 0.630802002725332 0.229080655736618
C3 C 0.333256900804069 0.317373883134955 0.271839543109349
H11 H 0.306433817402271 0.337028805646817 0.219591817312821
C4 C 0.334679083565557 0.128595710041276 0.335517662168078
C5 C 0.369359338335001 0.113497423863739 0.402105820464776
H12 H 0.372815921213973 -0.032920404058511 0.452192126991322
C6 C 0.301561616446410 -0.059828963873865 0.336161443609373
C7 C 0.219383933179336 -0.619422565196478 0.336696270632017
C8 C 0.187539913245249 -0.818616668572103 0.331452351407271
C9 C 0.184055521503878 -0.977021779984193 0.257110916623197
H13 H 0.204147913079624 -0.957199159213746 0.205608625015120
C10 C 0.130498745034284 -1.192247132995768 0.306660828862399
H14 H 0.108422737300868 -1.342373190826378 0.293301305978487
C11 C 0.131327941583435 -1.040363260767088 0.381643212886822
H15 H 0.109000375358614 -1.065008660957649 0.428025174606059
C12 C 0.160602360105265 -0.853390268029528 0.394941730367446
H16 H 0.162226463878014 -0.736638097207126 0.454494244169350
C13 C 0.188381210790273 -1.434771563548580 0.070723149604887
C14 C 0.190700199486463 -1.635069927618348 -0.001197110993699
H17 H 0.203071400364553 -1.800076741294165 0.035813352652570
C15 C 0.147236918350992 -1.688315746634822 -0.048407189025891
C16 C 0.125651394232309 -1.897316621866864 -0.028213515000342
H18 H 0.140700937528199 -2.029031507206649 0.020680323076222
C17 C 0.084934589221214 -1.935406589794533 -0.069522293660313
H19 H 0.068411333031021 -2.099093423662691 -0.053519465917954
C18 C 0.065415151344684 -1.765798017066011 -0.131493470292380
H20 H 0.033652335432775 -1.794478660791556 -0.163573879159341
C19 C 0.086946542080103 -1.557226155524860 -0.152178074297205
H21 H 0.071950625028893 -1.422555373606680 -0.199966333306922
C20 C 0.127490380420802 -1.518620888460594 -0.110583978519196
H22 H 0.143864899394094 -1.353481184164345 -0.125366849047526
C21 C 0.460115277886923 -0.030671270351180 0.562825418238645
C22 C 0.492811934917579 -0.092871549163910 0.644127611692651
H23 H 0.520189729517999 0.021999723171488 0.640581050897856
C23 C 0.475378807372718 -0.035323819386769 0.730977716806866
C24 C 0.448324276337694 -0.202595585555706 0.762576056954680
H24 H 0.440413109554193 -0.370468345353646 0.724743594258924
C25 C 0.432506590471892 -0.158136689578329 0.842765661824092
H25 H 0.411258675137085 -0.287856141475835 0.866655908405501
C26 C 0.443973665189340 0.053396371698321 0.892895152708751
H26 H 0.431910943529197 0.084786908129400 0.956113148607160
C27 C 0.470635400716523 0.221784786273046 0.861349475238606
H27 H 0.479415715918204 0.388112772476620 0.899768500817666
C28 C 0.485989067625088 0.179174572923083 0.780130548240082
H28 H 0.506067105700639 0.313779968429747 0.754621527861666
#END

data_JEMDIP_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.348875587631853
_cell_length_b 41.085673492287263
_cell_length_c 4.946610058432442
_cell_angle_alpha 88.908773912198001
_cell_angle_beta 90.240846641126709
_cell_angle_gamma 91.566207620381036
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.272369743035117 0.134975342669046 0.043732347307964
O2 O -0.612598575544039 0.159111143749802 -0.134017960393256
O3 O -0.188943026460334 0.028671905461831 -0.306151264545945
N1 N -0.644958273186049 0.108382441600709 -0.449761793334121
N2 N -0.219283742723886 0.014674797740877 -0.748000563842138
C1 C -0.418328482916177 0.157739122049000 0.035653177705266
C2 C -0.403710982781009 0.186693458522107 0.218937420519656
C3 C -0.149403698907631 0.193904219608683 0.348379990901095
C4 C -0.154443706729414 0.224850650419458 0.515284907762554
C5 C 0.099728182189972 0.235678848122728 0.629138905408470
C6 C 0.085223224654112 0.265739332091373 0.805333456918156
C7 C 0.338934423015315 0.278196485714675 0.909227149320882
C8 C 0.322677263172301 0.307783880931045 1.090222230749020
C9 C 0.576776830037248 0.320213881404581 1.193467744434752
C10 C 0.561160160310107 0.349699546393971 1.375691063516564
C11 C 0.815614985296739 0.362016753846805 1.478766788126127
C12 C 0.801625103703374 0.391620107774416 1.660047101827969
C13 C 1.056795811287089 0.403397688617626 1.765239245709241
C14 C 1.046191269237675 0.433120595755332 1.945565707131294
C15 C 1.302809809570193 0.444505208031762 2.050114306464788
C16 C 1.293076524283095 0.474070842001181 2.231804991960856
C17 C -0.477152277495110 0.085041735952177 -0.419695931347833
C18 C -0.472283435665278 0.058113541140543 -0.587854306026674
C19 C -0.648660526371763 0.056086078462746 -0.797228100884317
C20 C -0.823042876207337 0.080335791894215 -0.827222746756930
C21 C -0.816159188082208 0.106108694586768 -0.648469158102206
C22 C -0.282944142346737 0.032784348159451 -0.538414141308902
H1 H -0.623517231850541 0.138358355170841 -0.253679941606024
H2 H -0.545692009521560 0.182281635815681 0.377146930769979
H3 H -0.467771276084749 0.207970460590780 0.102683980430247
H4 H -0.095411026104077 0.173283446098018 0.478944216835265
H5 H -0.005969928102817 0.196417245805933 0.189981223290763
H6 H -0.288853057326634 0.221138952956273 0.681798661502931
H7 H -0.229098234008247 0.244829150037742 0.389375481174048
H8 H 0.180547746261147 0.215455829142401 0.746467953285204
H9 H 0.229765955496259 0.240914068817625 0.460624373709266
H10 H -0.038991369224384 0.260208379857076 0.978291911458124
H11 H -0.005021091790120 0.285445066580951 0.689628896379032
H12 H 0.431094324416585 0.258455074684354 1.022318489256967
H13 H 0.462128145313262 0.284215142595593 0.736366000519666
H14 H 0.200197011025147 0.301673744168856 1.263488982694504
H15 H 0.230015247383336 0.327583253812407 0.978245022010902
H16 H 0.669548650298740 0.300363314322754 1.304692832225464
H17 H 0.699060121628149 0.326381396267016 1.020152743317024
H18 H 0.438865746883818 0.343545680392055 1.549012609099839
H19 H 0.468593795589112 0.369565631925493 1.264505113685173
H20 H 0.907455447347914 0.342139667841292 1.590650371984268
H21 H 0.938243102134802 0.368000671865252 1.305358055201344
H22 H 0.677385790675525 0.385743184710751 1.832317954921822
H23 H 0.712412492177354 0.411671133474462 1.547683483313785
H24 H 1.144959893419129 0.383332872064526 1.878424050607521
H25 H 1.181452846037012 0.409013529964964 1.592819147912756
H26 H 0.921645331685157 0.427575192885754 2.118398888669549
H27 H 0.959099403799891 0.453267636892804 1.832415524717602
H28 H 1.389462000161881 0.424205176524927 2.161327009685707
H29 H 1.426573173894675 0.450110303778104 1.877155340501124
H30 H 1.172174270998157 0.469127717871982 2.407775000111812
H31 H 1.218539658057612 0.495193527558102 2.121871966645843
H32 H 1.479538495096953 0.481158478996817 2.307437340685020
H33 H -0.341863219571193 0.088486091302402 -0.256624999092635
H34 H -0.651528508996244 0.035532024715640 -0.932860835847694
H35 H -0.963465222194308 0.079575602006273 -0.986438471235400
H36 H -0.951268828657401 0.125389436491960 -0.668879202571617
H37 H -0.257340746273076 0.022030196308885 -0.942848637280112
H38 H -0.077922002287578 -0.001775638815100 -0.720415195823564
#END

data_UCOTUC_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.365411269413315
_cell_length_b 34.151721355387288
_cell_length_c 4.948037289029739
_cell_angle_alpha 90.112028214873732
_cell_angle_beta 90.158255130697540
_cell_angle_gamma 91.162937461407779
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.779276077956534 0.338163634939189 0.930709196986149
O2 O 1.119892639285537 0.309064693332510 1.102902988665325
O3 O 0.690674620083018 0.465680667068383 1.300840373437720
N1 N 1.150511563178263 0.369937633229165 1.428555278544294
N2 N 0.719766282309023 0.482414628840161 1.745144170152160
C1 C 0.925911711223860 0.310776460181950 0.934148775185835
C2 C 0.912539329674237 0.275976744596999 0.745706407554378
C3 C 0.659595070591516 0.267455125762738 0.614566806611628
C4 C 0.665768642822953 0.230172281482680 0.442937386684577
C5 C 0.412958221851008 0.217243473881446 0.327141610685103
C6 C 0.428513788751457 0.180948267784049 0.146999164618208
C7 C 0.176034472839392 0.166109381957501 0.041096943547632
C8 C 0.191906637561333 0.130228450752833 -0.142705375211908
C9 C -0.061683853204960 0.116098049335580 -0.250217422202221
C10 C -0.049764871786136 0.080263045015590 -0.434862581042426
C11 C -0.305044619717980 0.066708716468370 -0.541633177815124
C12 C -0.294245104621662 0.031079427355081 -0.727815188192061
C13 C 1.321208854820020 0.372675816543980 1.627203147975780
C14 C 1.326489147590311 0.403626299417282 1.810744710475283
C15 C 1.150976647061939 0.432745554975064 1.785764335889454
C16 C 0.975121546883522 0.430305103980222 1.576509032791845
C17 C 0.981632139224797 0.397966208029934 1.403329430408230
C18 C 0.784598457020855 0.460712174540284 1.532146912547614
H1 H 1.130158790900708 0.333967870173953 1.226561764959732
H2 H 0.758236186182213 0.473557499816555 1.938532153753496
H3 H 0.577627853787254 0.502139908105215 1.720785381962381
H4 H -0.173461628594873 0.036890421597973 -0.902847171424611
H5 H -0.479787098081194 0.022645697996686 -0.804728872049328
H6 H -0.219713462289124 0.005663146829440 -0.621092879394248
H7 H 0.976559679873188 0.250343236178753 0.858325720285219
H8 H 1.054462985794336 0.281199599406416 0.588616806498687
H9 H 0.516124776873252 0.264585372272992 0.772173975306828
H10 H 0.605864414020520 0.292256735455786 0.487106606583387
H11 H 0.740349221934796 0.206149914731058 0.565920690274882
H12 H 0.800085651858298 0.234494244793550 0.277236605027654
H13 H 0.283010841877476 0.211136053110833 0.494682350204238
H14 H 0.332217713505105 0.241540927699672 0.212469907532093
H15 H 0.518436287104714 0.157274630936042 0.260365666860126
H16 H 0.552739333214235 0.187379727280939 -0.024931547485816
H17 H 0.052479971661875 0.159296871193390 0.212947584365602
H18 H 0.084917459924121 0.189830139333655 -0.070441231765735
H19 H 0.280813813242434 0.106212671510946 -0.031883915116153
H20 H 0.316440488783343 0.137025621740996 -0.313752186785768
H21 H -0.186388595832837 0.109498199587855 -0.078976929276333
H22 H -0.149732808905226 0.140211178751903 -0.360804030898390
H23 H 0.037116094328463 0.056015976129928 -0.324609090371180
H24 H 0.074776119553312 0.086791130440723 -0.606549894464768
H25 H -0.428791015778254 0.060108162783785 -0.369813472253015
H26 H -0.391473898137219 0.091152275757396 -0.649841070507131
H27 H 1.457197486760553 0.349522200771034 1.643617388853272
H28 H 1.466560060354172 0.404529774216343 1.969711468704576
H29 H 1.152557308709379 0.457434027969362 1.925189837070072
H30 H 0.846825831564280 0.393827056718373 1.240014960636607
#END

data_EXAQAW_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.046073565171439
_cell_length_b 16.002407259003842
_cell_length_c 22.566839669303150
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.917698890406442
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.600254360418174 0.530230171378920 0.167846214373246
C1 C 0.565457071699202 0.539780450605112 0.109362537233952
H1 H 0.398594714170237 0.507084647331657 0.089045372474658
C2 C 0.733980720604467 0.588559157187944 0.075112444871605
C3 C 0.944965880474615 0.629389806720360 0.103632846451057
H2 H 1.079657822626625 0.668707693362962 0.078718186222437
C4 C 0.977053588788880 0.620657739301706 0.164741834531015
H3 H 1.135592728258289 0.653231786593923 0.188305625239212
C5 C 0.801695051184780 0.570255789857167 0.195240753826545
H4 H 0.820321167227840 0.560918226500178 0.242960887394954
C6 C 0.673502608704347 0.597655025912655 0.010293498808072
N2 N 0.880602437998870 0.603510990591322 -0.025769003275496
H5 H 1.073476984860979 0.599616777209837 -0.011093526494692
H6 H 0.848127328051810 0.610092880144584 -0.070420856625890
O1 O 0.437685684515243 0.599979807671283 -0.007861149250498
N3 N 0.746270027545257 0.268381747113880 0.166984407952388
H7 H 0.863840581650203 0.305417514504072 0.141198029025298
C7 C 0.933123990623793 0.352222366272747 0.247307152991848
C8 C 0.747466708991073 0.291658569208721 0.225535864377421
C9 C 0.559527401993054 0.259667991610012 0.265341388396879
H8 H 0.406655097100257 0.217576818110904 0.248681801006530
C10 C 0.560888039590503 0.283484044284673 0.324320331976165
H9 H 0.410153562496017 0.258623265385957 0.353409617839546
C11 C 0.751268846936075 0.339496381804680 0.346522841555886
H10 H 0.754701749793503 0.356563530892514 0.393144117604055
C12 C 0.931769428137549 0.373756048717551 0.307738504584504
H11 H 1.077720366941204 0.418858246316465 0.323543995131373
C13 C 1.121557870928868 0.394058371513368 0.207768503707697
O2 O 1.283697653762575 0.447782807120294 0.234176308261007
H12 H 1.412061051528648 0.478143728035231 0.203456282730585
O3 O 1.125370126103770 0.381244383199654 0.152951799992783
C14 C 0.610641164531302 0.200890710635615 0.141203954748719
C15 C 0.496559503201661 0.210632038150410 0.084616833730460
H13 H 0.512051688032582 0.270703376159317 0.062230064159789
C16 C 0.367852730256821 0.143235071864208 0.057411362662531
C17 C 0.348224230561152 0.065871602655627 0.085713684277379
H14 H 0.246545348513114 0.014032098310035 0.064073623018490
C18 C 0.466419088746442 0.056055180068086 0.141578390248123
H15 H 0.461141860587577 -0.004414491577886 0.163623861014284
C19 C 0.597221017229195 0.122434419727022 0.169006829453788
H16 H 0.695001373076437 0.112761516975160 0.211761940177674
C20 C 0.240379865766698 0.155625945811972 -0.002388796233225
F1 F 0.379070537757851 0.210232271761006 -0.036996347470176
F2 F 0.216476635412410 0.082899601197471 -0.034008592388738
F3 F -0.011669146806492 0.188026328586858 0.001037537761277
#END

data_SODDIZ_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 11.597241277381814
_cell_length_b 5.526232391588775
_cell_length_c 55.671574086839001
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.009748442407003 0.212594656886534 0.516032890396802
C2 C -0.096979753551325 0.180611242318844 0.536425145736135
H1 H -0.138393769532741 0.358958281019282 0.538399476964132
C3 C -0.189550975093360 -0.008036845678757 0.530905102465062
H2 H -0.150975498457776 -0.187273498258044 0.528287081611991
H3 H -0.237986332746261 0.039912769630399 0.514682166477345
H4 H -0.250593198970955 -0.020247109420834 0.545872472349008
C4 C -0.035251231403130 0.127132990042136 0.559893621765678
C5 C -0.044428605308430 0.285778482319980 0.579318898354791
H5 H -0.094098717753921 0.452090426383480 0.577408156176759
C6 C 0.008967417914701 0.233477859363343 0.601136313131648
H6 H -0.000534459185383 0.358374988575676 0.616171729601310
C7 C 0.073288513384448 0.021651669865125 0.604255507375912
C8 C 0.083563609409180 -0.135460878727364 0.584601141866508
H7 H 0.132980594827099 -0.302242998290493 0.586484847117684
C9 C 0.029841035131921 -0.084680088613725 0.562780779999038
H8 H 0.038382051692452 -0.212959089779741 0.547980547000116
C10 C 0.129703042136150 -0.034244461307937 0.627967577125876
H9 H 0.085407738421508 0.066928939472433 0.642281383211046
H10 H 0.118727992656431 -0.227546101916811 0.632149204633139
C11 C 0.259533757976526 0.025526004971236 0.629210109496093
H11 H 0.303523899983164 -0.084460065562971 0.615516060939958
C12 C 0.284182775521991 0.291413154996504 0.623699332978829
H12 H 0.253026368539095 0.342954374355857 0.605811409192725
H13 H 0.377221492562227 0.326893331487312 0.624331357215181
H14 H 0.242208727133689 0.410362615410537 0.636908032574090
C13 C 0.307059800148320 -0.044388962925970 0.653881219158797
H15 H 0.262700347019362 0.056327243938746 0.668209937506524
H16 H 0.399461544339989 -0.003762299708909 0.655224835103692
H17 H 0.295593527379276 -0.238036110794732 0.657512471691274
O1 O 0.065736881564925 0.385410236313820 0.520623213421793
H18 H 0.128003394655120 0.412204829262938 0.506634330211376
O2 O -0.011114782471136 0.089944676037163 0.497354395328827
C14 C 0.258795334004028 0.286758715873489 0.318237820177452
C15 C 0.346095824745598 0.318563434951252 0.297852771798709
H19 H 0.387953170130262 0.140538194571954 0.295996099932143
C16 C 0.438193222980433 0.508415442391163 0.303309671618920
H20 H 0.499176865866223 0.520908026775055 0.288333804681022
H21 H 0.486786168405721 0.461402736354956 0.319539441437001
H22 H 0.399165264396807 0.687277279661910 0.305891113859016
C17 C 0.284404653389964 0.369943639139786 0.274334647106293
C18 C 0.293587929881791 0.209512603599025 0.255056599059091
H23 H 0.343324746936505 0.043474020305404 0.257112525307449
C19 C 0.240018293598041 0.259572179827784 0.233206140132506
H24 H 0.249409642361100 0.133124556544099 0.218298703416935
C20 C 0.175593157028080 0.470875157881687 0.229893583419118
C21 C 0.165354861961122 0.629905889736806 0.249399297463269
H25 H 0.115841853792335 0.796390221792018 0.247369649931954
C22 C 0.219179706304403 0.581320171233331 0.271257465594855
H26 H 0.210601962421166 0.710924946660924 0.285942732750264
C23 C 0.119030072491530 0.524559240645387 0.206145384067355
H27 H 0.161969923127362 0.419180612003806 0.191931395882662
H28 H 0.131607171436027 0.716640130456921 0.201625712826602
C24 C -0.011254895012458 0.469342878903745 0.205181013002364
H29 H -0.053809046905829 0.580982162980950 0.218944212323179
C25 C -0.037395623161044 0.204310429046235 0.210764738796350
H30 H -0.130641500152329 0.171516249851510 0.210272653301858
H31 H -0.005823674665672 0.152097513715251 0.228601712732053
H32 H 0.003328758854504 0.084153825880405 0.197491338477304
C26 C -0.059426061501313 0.540270480001759 0.180598312437000
H33 H -0.016690710980770 0.437558496758278 0.166196430851491
H34 H -0.046264535901397 0.733430246209572 0.176941270779839
H35 H -0.152196448080314 0.503092595241836 0.179460731121051
O3 O 0.183439407564687 0.113642425760536 0.313666894577391
H36 H 0.121052187579751 0.087121811772339 0.327635516542124
O4 O 0.260053925721495 0.409730951333547 0.336894847772497
C27 C 0.169932632129489 -0.036119893842106 0.438143742652242
C28 C 0.215631857309400 -0.242374266317944 0.452769007251985
C29 C 0.167709475126461 -0.318226645010253 0.474491583513301
H37 H 0.093534534321548 -0.227810269436950 0.482540973833744
C30 C 0.300499362049834 -0.629426777355154 0.478228306742570
H38 H 0.331392234269238 -0.782516238249077 0.488725203599972
C31 C 0.353827779623576 -0.565113847658673 0.456808430485535
H39 H 0.427427425270425 -0.666217458432058 0.450067165605856
C32 C 0.310193236895991 -0.370917020080706 0.443855401916595
H40 H 0.348314483760231 -0.318101091726660 0.426815927472230
N1 N 0.086598741315990 0.104194687571548 0.447291670163500
H41 H 0.063025797173262 0.251406524633570 0.436915834853237
H42 H 0.059095536228650 0.094047771295232 0.464733635486298
N2 N 0.208730934373955 -0.508434191090576 0.486819529730867
O5 O 0.211258363125680 -0.002008714193987 0.417596803868900
C33 C 0.078718325488327 0.535511069721606 0.396104910061981
C34 C 0.033096952556616 0.741825514352711 0.381479320075564
C35 C 0.081155164206341 0.817735225347656 0.359771747340144
H43 H 0.155380429152771 0.727334286419128 0.351739729732912
C36 C -0.051588667277103 1.128989327616473 0.356010847463394
H44 H -0.082398023654246 1.282127893024601 0.345511524344692
C37 C -0.105056286353505 1.064611724400737 0.377413861035588
H45 H -0.178688903285426 1.165711089330381 0.384140527900310
C38 C -0.061515057626937 0.870352799886106 0.390372246892373
H46 H -0.099742548746464 0.817489868843275 0.407399993279826
N3 N 0.162095229524920 0.395221442172612 0.386969778093061
H47 H 0.185612885958869 0.247953665966197 0.397344483395704
H48 H 0.189695207779069 0.405474945611018 0.369536512554987
N4 N 0.040228024331752 1.008007030424468 0.347439860039429
O6 O 0.037296048129718 0.501301834318810 0.416640994542173
#END

data_PEQBES_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.342181464303252
_cell_length_b 44.683748198075946
_cell_length_c 4.947071262964703
_cell_angle_alpha 94.739910158484463
_cell_angle_beta 90.284488317779449
_cell_angle_gamma 91.670981960145440
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.167791231466224 0.124600855728660 -0.471110852667089
O2 O 0.183523702218856 0.146823838328124 -0.280116296181155
O3 O -0.298417193958952 0.026473422531653 -0.178491568343522
N1 N 0.193044351849946 0.100010402414068 0.008317125972018
N2 N -0.274278654025895 0.013556298809275 0.255863838113711
C1 C -0.011509837532242 0.145582895867357 -0.450749119023132
C2 C -0.013147661475081 0.172290088189908 -0.618658514829425
C3 C -0.264491901916165 0.178970192334921 -0.744577206604090
C4 C -0.245529441108210 0.207504874883437 -0.895150760503620
C5 C -0.495129320798865 0.217527946431804 -1.003519626253846
C6 C -0.467132670360041 0.245251455766331 -1.163739141154737
C7 C -0.715573679562716 0.256774045322079 -1.261250770994632
C8 C -0.686108272035688 0.284061325012534 -1.426527455942116
C9 C -0.934979547331086 0.295531434501958 -1.523630909724455
C10 C -0.906128825981988 0.322689756945755 -1.690582021110748
C11 C -1.155263238828738 0.334118571760057 -1.787366939835630
C12 C -1.126800493235163 0.361299394692345 -1.954143435063544
C13 C -1.376149030938965 0.372698636236876 -2.050559942979613
C14 C -1.349029727237300 0.400003103781063 -2.216095947699722
C15 C -1.599296846565207 0.410892531102085 -2.315151423673954
C16 C -1.575514296535088 0.438300525995384 -2.479757286984129
C17 C -1.827400778071807 0.448810901594560 -2.578556764165771
C18 C -1.804555924486285 0.476055403613696 -2.744839911873353
C19 C 0.014824703951736 0.078479724279355 -0.034485368705475
C20 C -0.001955973865266 0.053635118540173 0.119274667200933
C21 C 0.173616771204314 0.051763508725018 0.327820428214810
C22 C 0.358801934313804 0.074134607904677 0.371055243434590
C23 C 0.363322259385686 0.097913131304817 0.206075431707924
C24 C -0.202556077873474 0.030263835039360 0.056046433996755
H1 H 0.185071600999936 0.127670433453236 -0.171578236797045
H2 H 0.060427374462296 0.191913819957172 -0.491051970410381
H3 H 0.127112982364576 0.168196895433980 -0.779016258341609
H4 H -0.407010472822763 0.181324508626166 -0.585005898873074
H5 H -0.327759215919895 0.159946200116239 -0.886056616498842
H6 H -0.161846277562178 0.225930586270549 -0.758638012367228
H7 H -0.112588657211865 0.204044620672122 -1.063479946276747
H8 H -0.623034271002613 0.222381871367065 -0.832382330463642
H9 H -0.585041067521722 0.198878773732095 -1.131636715120173
H10 H -0.368004521840303 0.263419708220789 -1.037488622019721
H11 H -0.345198400055546 0.240127884841544 -1.339497237695140
H12 H -0.836274273758102 0.262343721015320 -1.085327435835382
H13 H -0.816620645255843 0.238571977550688 -1.384912791457008
H14 H -0.584673564595459 0.302330155747643 -1.303962805748438
H15 H -0.566062435479856 0.278408994416736 -1.602821242739850
H16 H -1.054759568875761 0.301262398141680 -1.347276582039867
H17 H -1.036614191663987 0.277207950372339 -1.645286493161574
H18 H -0.804377782333573 0.341022490386954 -1.569173397727069
H19 H -0.786559098337430 0.316945711599203 -1.867077160017088
H20 H -1.274824681934466 0.339838969254931 -1.610804193503606
H21 H -1.256945388639814 0.315782227671301 -1.908830456651939
H22 H -1.025124116681723 0.379620802500058 -1.832551043258094
H23 H -1.007293456061047 0.355597032187497 -2.130770465309282
H24 H -1.496081692320037 0.378241851452316 -1.873942119561289
H25 H -1.477135534191103 0.354379230712011 -2.172971147654551
H26 H -1.250763534741065 0.418492351958673 -2.093047711931832
H27 H -1.227290837268233 0.394565017988186 -2.391415500673231
H28 H -1.721568646611824 0.416093762086416 -2.139832687997047
H29 H -1.696522536857024 0.392388003525028 -2.438992023640039
H30 H -1.479426322944875 0.456888797278671 -2.355907323773722
H31 H -1.453253142980002 0.433164557665614 -2.655397018200158
H32 H -1.948825811049478 0.454019199732633 -2.402770337095230
H33 H -1.923160566986181 0.430074287972624 -2.700410144782924
H34 H -1.720600119995743 0.495553628764566 -2.623845005777432
H35 H -1.685690531778766 0.471458017211523 -2.923284867958281
H36 H -1.988109278652243 0.482595781088388 -2.816956152708837
H37 H -0.118995534732338 0.081662048476932 -0.195927425288428
H38 H 0.167416815654354 0.032799791896093 0.452464733459476
H39 H 0.498953750693223 0.073426917289726 0.530069352657328
H40 H 0.507024314674546 0.115701021476016 0.237007014700333
H41 H -0.422874424112629 -0.001638958867621 0.219397530396223
H42 H -0.232831279835730 0.020327336595509 0.454634393349459
#END

data_UMUYOR_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.924072166150849
_cell_length_b 10.923022837058545
_cell_length_c 14.860078841107647
_cell_angle_alpha 68.413585247485628
_cell_angle_beta 86.912784301293271
_cell_angle_gamma 79.005824636110376
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.711142498242640 0.986415998160820 0.123095084045845
C2 C 0.809015291831587 0.856943677721021 0.154819683017912
H2 H 0.749206367050877 0.768790501955209 0.179675532373954
C3 C 0.987320997967662 0.840981979869807 0.155240089172723
H3 H 1.065932332376253 0.740912944184281 0.179076242623316
C4 C 0.977371744820147 1.068425210967262 0.095949408733849
H4 H 1.048515410028410 1.150553602301778 0.071991605972878
C5 C 0.798634832320606 1.093918588608211 0.093563331385205
H5 H 0.728309066457163 1.196317225516260 0.067943389299542
C6 C 0.517546890348198 1.013733664391926 0.120230386753768
N1 N 0.440568106604137 0.911985633242562 0.127860799288827
H1A H 0.508630417210829 0.819050058831030 0.133223303750313
H1S H 0.306578713403375 0.926493218369719 0.126864543937150
N2 N 1.071526684408756 0.944149352210463 0.126581700035353
O1 O 0.436376781366795 1.128230882398732 0.111626592983290
C7 C 0.206918411430807 0.611506019085596 0.384056780296743
C8 C 0.304871070047028 0.487306851236835 0.391202037271340
H8 H 0.245655213793368 0.401029832623789 0.401643069963968
C9 C 0.483066949974240 0.472983028032604 0.387471831354378
H9 H 0.560839883995939 0.375990341708184 0.394582829501424
C10 C 0.472391667452199 0.692185963827830 0.370815795543937
H10 H 0.543880835712768 0.771237211313553 0.363503777950487
C11 C 0.293872054581869 0.715487859933478 0.374249859922614
H11 H 0.222498185483552 0.812673207921374 0.370242248014096
C12 C 0.013469779798750 0.637541451927372 0.386927250355017
N3 N -0.066244007103246 0.546915655327901 0.375129946342468
H3A H 0.000167946844251 0.459866505668609 0.368546031130864
H3S H -0.200293967724046 0.559806596600628 0.377318263820794
N4 N 0.566472831085626 0.573313784231247 0.377110422937011
O2 O -0.064733240538742 0.742227839268455 0.397687259388454
C13 C 0.387023645748443 0.493491607591127 0.112165321542253
C14 C 0.414860114534659 0.615207163967395 0.114156861220951
H14 H 0.311172696874965 0.702038848283892 0.090554803561228
C15 C 0.692256153427477 0.526853410157034 0.170524850908521
H15 H 0.813123308005721 0.543643520373930 0.191509942812996
C16 C 0.676435870675694 0.400620446181509 0.173401484393105
H16 H 0.784901728516792 0.317789516837569 0.197098356294561
C17 C 0.521669602259357 0.383107588691920 0.144096417816908
H17 H 0.508228338153625 0.285182962360172 0.144681356271985
C18 C 0.218041089422734 0.492538963679910 0.071546971366038
N5 N 0.195118373961075 0.380777258066286 0.060146685566258
H5A H 0.288039377055064 0.296561749792496 0.075529389200659
H5S H 0.084506525291351 0.385755842609315 0.023884197476275
N6 N 0.563080835913899 0.632950948769068 0.142153816684770
O3 O 0.104598192157374 0.597134358158090 0.047655196067175
C19 C -0.122749261127227 0.111966538888316 0.390398235780416
C20 C -0.085187320252867 0.226021027391364 0.401132277654095
H20 H -0.170180727701756 0.273988285762381 0.443465453249249
C21 C 0.159483093332600 0.221453101335254 0.311559025433850
H21 H 0.270702082599986 0.267313132884144 0.281519756866097
C22 C 0.134180788580269 0.107293037000763 0.296984776930488
H22 H 0.224862545082542 0.065148466205114 0.253682144001835
C23 C -0.009718750599389 0.051867295634468 0.336553411591014
H23 H -0.033246817390491 -0.036894673495928 0.325704330546125
C24 C -0.284159436249242 0.064769843779087 0.434999954764555
N7 N -0.304107781199981 -0.057956430231863 0.443997248905596
H7A H -0.210922978864507 -0.124716499691587 0.427219724308743
H7S H -0.414080937430750 -0.090640474918971 0.477519345859816
N8 N 0.051504765585277 0.280949827418222 0.362354420752713
O4 O -0.395293837573363 0.142546791526092 0.461963204554643
#END

data_SOGLAC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.394243849017331
_cell_length_b 55.599258106701797
_cell_length_c 12.049014143855176
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.965972203630272
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.409438751984544 0.567829362023044 0.250094874716169
O2 O -0.167883427941439 0.540348073586796 0.336444150922421
H1 H -0.102758304982512 0.555349837671454 0.387407910077824
O3 O 0.505359952067768 0.644902847098162 0.463984725293985
N1 N -0.007340496010830 0.575026996857041 0.458016180002685
N2 N 0.612160031018268 0.615714264507126 0.340787912403777
H2 H 0.761223204497341 0.626243173265867 0.316709341115501
H3 H 0.603172821447414 0.598257368242306 0.313541716592079
C1 C -0.339816017974535 0.546729425789850 0.265091916605660
C2 C -0.452431084333736 0.526427681530062 0.195718948261636
H4 H -0.645048461551993 0.532182798551173 0.181687713358314
C3 C -0.321597278742728 0.525930316634806 0.082187447516896
H5 H -0.123199761633817 0.521936154287808 0.090069155053038
H6 H -0.338635190087537 0.543386786032799 0.040748144223662
H7 H -0.405487166249028 0.512199357031369 0.028882171359786
C4 C -0.461230948467885 0.502320305113344 0.254167620898172
C5 C -0.278415217056919 0.484766859633003 0.240342806010447
H8 H -0.118998888696121 0.488169232414304 0.187193856443359
C6 C -0.297766903763757 0.462559658609299 0.293446404820328
H9 H -0.154262631089082 0.449048585498519 0.280138741381062
C7 C -0.499704391318955 0.457075643164744 0.361730069739134
C8 C -0.680491778657870 0.474886235783704 0.377005642960357
H10 H -0.840996312167128 0.471164593781042 0.429246988785754
C9 C -0.662200477003781 0.497062204949054 0.323935583013876
H11 H -0.809142922011861 0.510331861293820 0.335214968724952
C10 C -0.524695160466077 0.432784616733381 0.415950041139660
H12 H -0.393742021674560 0.420109934187730 0.377211993732032
H13 H -0.711798699229729 0.425673674922340 0.399950343608247
C11 C -0.480994508618979 0.432724924163693 0.542317316189327
H14 H -0.613224468721518 0.445443597726265 0.579618734936936
C12 C -0.220052364405661 0.441207579427803 0.572042348778815
H15 H -0.184481828367455 0.459355172395931 0.539968620277489
H16 H -0.078888681829782 0.429083897301558 0.537168648164841
H17 H -0.195747880583029 0.441685765204966 0.662378175203234
C13 C -0.532731155753387 0.407737097509183 0.590022066986778
H18 H -0.408864840168601 0.394230468549274 0.552887810442146
H19 H -0.724298199115268 0.402102702849234 0.573534983288077
H20 H -0.503873610356844 0.407393075181764 0.680202980430020
C14 C 0.181820908689004 0.588020174776730 0.417374234272319
H21 H 0.267574653287157 0.580932049638161 0.342264787569462
C15 C 0.262931393551858 0.609309814622566 0.467039472275823
C16 C 0.138811713082258 0.617182614798316 0.562185950102265
H22 H 0.194969193433227 0.633878664219818 0.601784612442306
C17 C -0.055729438864772 0.603634647888507 0.604743856727204
H23 H -0.153892182217398 0.609626148472271 0.678559835762037
C18 C -0.123874069134539 0.582612232326764 0.550422708394137
H24 H -0.276119643321971 0.571600530252932 0.581082171503539
C19 C 0.470960025000161 0.624434872605915 0.422656314125932
O4 O 1.436333341313606 0.562789798090787 0.745717469013238
O5 O 1.150972695417498 0.539240042396175 0.831090446311246
H25 H 1.121718568424099 0.553964975086705 0.887839815173698
O6 O 0.517256631121642 0.642851127023507 0.964478524841549
N3 N 1.041928157315785 0.574018828293137 0.961282429751918
N4 N 0.417529663310904 0.613399255815738 0.841181652378814
H26 H 0.266842413419600 0.623619132431250 0.816493577655620
H27 H 0.430934423162671 0.595989322531735 0.814278530795964
C20 C 1.318578591186299 0.543676485606663 0.753969736726402
C21 C 1.349948548990296 0.522507222124487 0.673836237934381
H28 H 1.167548115158360 0.520571667161885 0.633574287036403
C22 C 1.544543602613966 0.527096357833130 0.584199318644362
H29 H 1.559961712177966 0.511470257400319 0.529275145284787
H30 H 1.726920429024894 0.530571378829835 0.621084921788685
H31 H 1.493201454077457 0.542623252025117 0.533090898054441
C23 C 1.396834898546538 0.499408389949925 0.737589853184265
C24 C 1.608551799565257 0.496611411279596 0.803740116092594
H32 H 1.743807632884669 0.511139463737716 0.810400682380758
C25 C 1.649620291851554 0.475264744925472 0.861448585830196
H33 H 1.816448130422707 0.473443393823083 0.911775977478342
C26 C 1.482511176912737 0.455997817030008 0.854506445590213
C27 C 1.271704027638643 0.458983091129914 0.788522450074902
H34 H 1.138970012652434 0.444265353859365 0.781561856904494
C28 C 1.229404839621291 0.480329319340568 0.730943598519385
H35 H 1.062889887903293 0.482196674190415 0.680552757402044
C29 C 1.526733442659198 0.432908063203727 0.916704569958621
H36 H 1.718897673459593 0.426893576093586 0.903199384162801
H37 H 1.406091576319968 0.418740205437325 0.882517496356193
C30 C 1.481519459487331 0.434544358545762 1.042928489640049
H38 H 1.610637434936118 0.448038396860400 1.076498921443486
C31 C 1.218278730481258 0.442787857288278 1.070658292989053
H39 H 1.194189295556627 0.444364841678289 1.160797363294083
H40 H 1.080442110850919 0.429864938442629 1.039506589173412
H41 H 1.177139328517725 0.460384207205922 1.033745337367102
C32 C 1.539128429758273 0.410325333388464 1.097319542984712
H42 H 1.731836121227669 0.404872778401391 1.082143868645485
H43 H 1.418058442816334 0.396133475422853 1.063977293514374
H44 H 1.510341232677149 0.411056955104270 1.187420818975764
C33 C 0.848843547492940 0.586418624496465 0.920780931647919
H45 H 0.761453282090442 0.578664879197380 0.847383862466231
C34 C 0.766257722243102 0.607815421571870 0.968666853423114
C35 C 0.891633286377852 0.616294208156564 1.062398911104404
H46 H 0.833636679979664 0.633082868834737 1.100648608899859
C36 C 1.089642143287081 0.603254381388900 1.105095451102588
H47 H 1.189044936394820 0.609699566947703 1.177714827478881
C37 C 1.160174021174763 0.582134472863032 1.051965061756693
H48 H 1.316184052576881 0.571555328032766 1.082280506147286
C38 C 0.555970728126343 0.622444840727099 0.923551751243955
O7 O 0.090327737200113 0.720066625588772 0.999051357579415
O8 O 0.331686736580057 0.747609698550946 0.912900878134252
H49 H 0.397042447785333 0.732624090088009 0.861794898006472
O9 O 1.004818578319949 0.643055350312205 0.785241863586781
N5 N 0.492569345955550 0.712963210059682 0.791161506619417
N6 N 1.111605776657590 0.672252283892610 0.908338549387302
H50 H 1.260570630282174 0.661720175147316 0.932444874017029
H51 H 1.102701359879460 0.689713367128317 0.935554595450287
C39 C 0.159796979276806 0.741180292535696 0.984255103208575
C40 C 0.046925305571012 0.761428320697593 1.053920462023965
H52 H -0.145727345283985 0.755659980676465 1.067841845252268
C41 C 0.177404739516464 0.761846418266728 1.167468647761498
H53 H 0.093297719837304 0.775532691020862 1.220989691797875
H54 H 0.375802008824993 0.765857486035134 1.159670161197392
H55 H 0.160364424323743 0.744357957302905 1.208626825287953
C42 C 0.038291253093754 0.785579814958283 0.995881318559930
C43 C -0.162761481159150 0.790915879695262 0.926396051599549
H56 H -0.309825535197135 0.777667185449859 0.914986525118732
C44 C -0.180928180187162 0.813138686878382 0.873743809207541
H57 H -0.341471736498144 0.816916026457731 0.821696939597243
C45 C 0.000099060920572 0.830914160886449 0.889175023800657
C46 C 0.202177555926157 0.825348547639702 0.957129250710951
H58 H 0.345836748498361 0.838837548944129 0.970509945846223
C47 C 0.221379337145504 0.803097229335705 1.009826973816685
H59 H 0.380859230855305 0.799632793716275 1.062768316291923
C48 C -0.024146107085998 0.855247319852112 0.835300585694374
H60 H 0.108142349712141 0.867795478323887 0.873828082936462
H61 H -0.210673884341956 0.862490270747250 0.851804414508641
C49 C 0.018228720239010 0.855307780983910 0.708804528574628
H62 H -0.113990100242545 0.842543975907196 0.671879657246970
C50 C 0.279187931767563 0.846883404561913 0.678487381470012
H63 H 0.315679394742303 0.828763757172245 0.710686335960031
H64 H 0.420271947188371 0.859072658264016 0.712863657157011
H65 H 0.302734359897023 0.846346936672439 0.588087109396257
C51 C -0.035003821478253 0.880261770962346 0.661133592772547
H66 H -0.006985145781587 0.880572432436775 0.570879609639038
H67 H 0.088615036027316 0.893828963462595 0.697921904827922
H68 H -0.226568550800756 0.885858393715037 0.677861840617448
C52 C 0.681557055690991 0.699960827885305 0.831798314312504
H69 H 0.767191174371447 0.707046216154457 0.906895178392006
C53 C 0.762632853981371 0.678664286143436 0.782143832390431
C54 C 0.638626630375950 0.670794625684963 0.687026813858938
H70 H 0.694736750880639 0.654092260675838 0.647440299506474
C55 C 0.444258013285625 0.684353123584657 0.644478962789996
H71 H 0.346193878649346 0.678363020006751 0.570685796782699
C56 C 0.376147978778724 0.705383822195851 0.698780463959575
H72 H 0.224036127890787 0.716406830670225 0.668144782355890
C57 C 0.970491591333748 0.663531163948982 0.826524804017583
O10 O 0.937054219503751 0.725248266803003 0.503558826852583
O11 O 0.652631288121415 0.748808542169783 0.417783215431767
H73 H 0.623147888297718 0.734047879307217 0.361325544178554
O12 O 0.017951852662053 0.645143867669426 0.284831526617061
N7 N 0.543035521956831 0.713946909119628 0.288068318510843
N8 N -0.081962468189515 0.674593997684063 0.408163279033237
H74 H -0.232732747226254 0.664375442319702 0.432825967753901
H75 H -0.068585046053091 0.692004254533522 0.435052460927618
C58 C 0.819706826610935 0.744378966234655 0.495072830540270
C59 C 0.850941122536633 0.765576978063464 0.575028479524211
H76 H 0.667874154973501 0.767663314080593 0.614609133249520
C60 C 1.043433410515463 0.760912896283386 0.665396257681946
H77 H 1.058125109195042 0.776523825949920 0.720446919069017
H78 H 1.226521556766529 0.757408150680371 0.629186507416680
H79 H 0.990614418265549 0.745382970753822 0.716219729533433
C61 C 0.900901664340890 0.788612525375416 0.511192700004995
C62 C 1.113330793481047 0.791159304456484 0.445180662045038
H80 H 1.246875013092238 0.776479166278919 0.438635571060225
C63 C 1.157407717664313 0.812456390465093 0.387483475737040
H81 H 1.324762186394653 0.814083367245602 0.337276489507012
C64 C 0.992806810677311 0.831924841182982 0.394378703091219
C65 C 0.781286575518311 0.829199750563536 0.460325088876844
H82 H 0.650630982739450 0.844092153348189 0.467380697257925
C66 C 0.735906954998413 0.807896780277090 0.517801908605200
H83 H 0.568920530110050 0.806227158840675 0.568125900792534
C67 C 1.040308174016103 0.854988013275132 0.332429262237998
H84 H 1.234353559195265 0.860541873101810 0.344479086699551
H85 H 0.924491641606065 0.869346742357928 0.368097782091824
C68 C 0.990001626406211 0.853725857577873 0.206492172582191
H86 H 1.116656916579857 0.840227386380805 0.171094224778175
C69 C 0.725086282489813 0.845766600747872 0.180369403723829
H87 H 0.589490900011789 0.858688197637953 0.213507087434648
H88 H 0.683791672097579 0.828086661417372 0.216395713079617
H89 H 0.697400849531167 0.844492062009016 0.090337295774132
C70 C 1.047513530477536 0.878054531756700 0.153008396290933
H90 H 0.928171263731802 0.892219848969388 0.187930299575276
H91 H 1.016062127843314 0.877564935146098 0.063057720452462
H92 H 1.240829634474790 0.883423610435845 0.167028564883514
C71 C 0.349798973803415 0.701556242992942 0.328593502521662
H93 H 0.262372623102603 0.709305617805308 0.402037459109154
C72 C 0.267070924001533 0.680173239141393 0.280656172871456
C73 C 0.392419500931453 0.671700388486005 0.186839696070593
H94 H 0.334274588384829 0.654926211223219 0.148533521265114
C74 C 0.590582355116874 0.684729629633123 0.144124815251149
H95 H 0.689989968884174 0.678293227451013 0.071437760254985
C75 C 0.661266130123098 0.705832628342872 0.197317064022961
H96 H 0.817390919115279 0.716399982235016 0.166964942804746
C76 C 0.056640652798367 0.665547462993357 0.325772329373535
#END

data_UNEZES_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y+1/2,z+1/2
3 -x,-y,-z
4 -x-1/2,y-1/2,-z-1/2
_cell_length_a 5.020462155463435
_cell_length_b 17.769439644223787
_cell_length_c 19.737034965520348
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.598846485061017
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.318982771932848 0.077381569395698 1.037640224219382
O2 O -0.172357006793563 0.051172581113953 0.200193609672404
N1 N 0.272598062950148 0.025381917225988 0.932784317381357
H1 H 0.409707871018123 -0.015411192916193 0.946056003027871
H2 H 0.193382079709784 0.023407508246021 0.885235252980133
N2 N 0.076376181218790 0.141508767246026 0.957622095230609
N3 N 0.263095508386050 0.079792600175058 0.180028730447863
H3 H 0.230351114956056 0.084559810983969 0.128695127656092
H4 H 0.457745114723801 0.076105250091852 0.195752414942940
N4 N 0.007325029300053 -0.003855525455190 0.401452247602598
C1 C 0.226114148381837 0.080230737084502 0.978003864301831
C2 C 0.012945770519391 0.155944051873365 0.888084788785024
C3 C -0.191595083599448 0.115673755682023 0.856318756692165
H5 H -0.306905911081536 0.075888074227236 0.885942142474206
C4 C -0.245773455114646 0.126260152121337 0.787661766883433
H6 H -0.406099502280569 0.094589238250689 0.763428123078425
C5 C -0.094237790058139 0.177401625250445 0.750560012553901
H7 H -0.136042141685005 0.185641862818193 0.696827388896836
C6 C 0.108610113596992 0.217841955100397 0.782360267987917
H8 H 0.228449804675305 0.257404437142426 0.753416549016796
C7 C 0.164718261344756 0.209226177530152 0.852023020676038
C8 C 0.371708911617860 0.255065803255351 0.883517214178934
H9 H 0.523001711668600 0.276148571667259 0.849045928786688
C9 C 0.384455186788390 0.279429003622894 0.948530605470425
H10 H 0.545081752061120 0.318272002006138 0.961663114186471
C10 C 0.191030910670685 0.266600902560387 1.001617038097898
C11 C 0.152113724955503 0.322599613259786 1.051134694689377
H11 H 0.278065933758448 0.372575459196463 1.050561382851908
C12 C -0.044508132214324 0.315034717930674 1.099784551120962
H12 H -0.076392535491015 0.359927530141585 1.136372341492654
C13 C -0.202738952338806 0.250348006949535 1.101044010854697
H13 H -0.358808524651545 0.243835127222511 1.138368652665081
C14 C -0.163558957797089 0.193514234762984 1.053708586023080
H14 H -0.286960504589314 0.143252301430549 1.053987992635936
C15 C 0.032379811280457 0.201338568184964 1.004788331115397
C16 C 0.062397177018206 0.061384546913014 0.221054600302762
C17 C 0.128534109608428 0.053023487703092 0.294797553807270
C18 C 0.342018330454661 0.090039410132032 0.326414264211034
H15 H 0.471881332801325 0.127019857514397 0.297756592077677
C19 C 0.383195010609367 0.080121008736715 0.395647540785603
H16 H 0.545149171235253 0.108852146424507 0.421840934081803
C20 C 0.211158816039580 0.033213874183597 0.431094030872529
H17 H 0.234213835401026 0.025565399126688 0.485793986770083
C21 C -0.031241143147449 0.006598238485353 0.334922766998083
H18 H -0.197183523986880 -0.023352758636034 0.311146497429294
#END

data_VIGDAR_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
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 46.401292660708762
_cell_length_b 9.949490342853533
_cell_length_c 5.082605172149322
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.720008432475069
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.040611579062368 0.567526437670622 0.361373442237963
F1 F 0.253766250104842 0.659440225694038 -0.004517662313726
F2 F 0.223644842154842 0.699147375575953 -0.351694514258564
F3 F 0.222068533530866 0.823981521487403 0.002521632607382
O1 O 0.039025319199856 0.641911692230603 0.607377709021753
O2 O 0.030579736259331 0.428789124303043 0.350355281099418
N1 N 0.164894028718868 0.525826551746841 0.139781749039827
N2 N 0.177637271042901 0.635756435021798 0.042264268090486
C1 C 0.205064212675049 0.598978209745815 0.025451478318017
N3 N 0.022516639036907 0.652098621389998 0.135467962465645
C2 C 0.210398094530668 0.466228044318498 0.110259173136843
C3 C 0.183988321981505 0.419394563636166 0.181692407125720
C4 C 0.225849049159709 0.694872605979940 -0.080716788986804
C5 C 0.176677108327361 0.283617983780389 0.267393857164327
C6 C 0.153556582436049 0.211336892530374 0.140762397856738
C7 C 0.147707832624602 0.081069339503176 0.220614140733665
C8 C 0.164406149848366 0.018925881037619 0.428846570171446
C9 C 0.187556108615856 0.091636141198912 0.553327731507888
C10 C 0.193761898775592 0.221563820266934 0.473451956049605
C11 C 0.157970408607307 -0.121743752373070 0.513762516024200
C12 C 0.135529702218843 0.537203100559558 0.197348878726879
C13 C 0.124982996644860 0.465200233577556 0.405636518598209
C14 C 0.096009271475802 0.475748450179288 0.453658540031630
C15 C 0.077816929700300 0.560847672072532 0.296448126969409
C16 C 0.088529343181325 0.636560999609117 0.095368388814996
C17 C 0.117427892307611 0.624391735737108 0.044752964971831
C18 C 0.063598136113279 1.192420958780685 -0.001130942821487
C19 C 0.049198213246599 1.069286495706117 0.017384026336669
C20 C 0.056365754491638 0.965480127603848 -0.150784701707222
C21 C 0.077491066026151 0.987300889846275 -0.324481850203258
C22 C 0.090508920437768 1.113494186264784 -0.327762770814888
C23 C 0.027430028264762 1.043236007300680 0.212086886098262
N4 N 0.083754509902250 1.215041403221248 -0.169911472778629
N5 N 0.017392777114091 1.145536539894914 0.346724715778902
O3 O 0.019177699554626 0.924253788392090 0.249487129020632
H1 H 0.058928839257721 1.276987813568683 0.125044023947113
H2 H 0.045024060552475 0.870006650499781 -0.148758605187928
H3 H 0.083332037090012 0.908551900748757 -0.458940429986675
H4 H 0.107023639129709 1.134632743039137 -0.463091982761938
H5 H 0.003602458048144 1.123830924541067 0.490456188279587
H6 H 0.023534008098563 1.242900451345046 0.324383020479746
H7 H 0.230356684079551 0.410211292969198 0.112561809841998
H8 H 0.139934821957415 0.256894549126612 -0.019707954774821
H9 H 0.129770209686007 0.026143201197604 0.118430435513229
H10 H 0.200747503118343 0.046232624635428 0.716915117720835
H11 H 0.211715529713269 0.276563474524463 0.574315742817356
H12 H 0.135294533883072 -0.148445480324325 0.460535482660045
H13 H 0.171214727139284 -0.194501962704419 0.414371435275505
H14 H 0.162688439548752 -0.135375926332141 0.727023030630931
H15 H 0.126087525974358 0.680959897507881 -0.113654333103222
H16 H 0.074264585033423 0.701068069786591 -0.028488448345557
H17 H 0.087963035612717 0.416400867685453 0.612638408769486
H18 H 0.139284683206524 0.400872855895122 0.529888514163434
H19 H 0.022748057610013 0.617954296806559 -0.054742986742750
H20 H 0.023091879534679 0.755610860531639 0.160389929992858
#END

data_ULAWAF02_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 3.765767465700919
_cell_length_b 7.495063242970020
_cell_length_c 12.374202995676592
_cell_angle_alpha 85.664896738779774
_cell_angle_beta 88.283702850091103
_cell_angle_gamma 83.822593450972875
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 1.331864563209395 1.788550790868135 0.520408457439237
H1 H 1.217416916749923 1.683710718792241 0.611964639251394
O2 O 1.513246607123697 1.963694400543842 0.643335477621119
O3 O 0.684811504523380 1.221786572488183 0.996588769416210
N1 N 1.107464124632213 1.583352942792503 0.674641985169078
N2 N 0.581201606690588 1.047518129345174 0.859362066476950
C1 C 1.457144137716949 1.930549509992637 0.547938228179789
C2 C 1.080520578532105 1.418064350531232 0.642840912255015
H2 H 1.184393822839058 1.389598490814884 0.562411178860785
C3 C 0.936220991980572 1.288880563871788 0.711490481251561
H3 H 0.912039448329694 1.158660536605622 0.681013759671470
C4 C 0.828484436247905 1.331186878142597 0.816428469027530
C5 C 0.862951874150512 1.503892605793038 0.848119787285786
H4 H 0.779565267066530 1.541447768102330 0.928815084574026
C6 C 1.001266069227887 1.628577513576416 0.774557865631442
H5 H 1.033216776260081 1.764971117125385 0.793441637073196
C7 C 0.689624829629671 1.193992542200321 0.897804547407663
H6 H 0.485388897879368 0.949965737751758 0.913152242949563
H7 H 0.566915194183265 1.031776150418616 0.777975768481680
#END

data_ULAWAF_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 x,-y,z-1/2
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 11.719281732441202
_cell_length_b 9.793966526427631
_cell_length_c 12.257549793686209
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.337943341951615
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.398169666939732 0.302686257865826 0.534114492610192
C1 C 0.383550991414990 0.177862296487426 0.574826481523314
C2 C 0.354596866485189 0.161527729199731 0.678645072099185
C3 C 0.341583974712809 0.277773830621586 0.741497638343878
C4 C 0.358747153536092 0.406749242568801 0.698063867331644
C5 C 0.386852684067091 0.416041165086565 0.593238650152240
C6 C 0.308545997751140 0.268854533234826 0.854335421503297
O1 O 0.262143167794346 0.370195773088255 0.891396752180542
N2 N 0.330797204596219 0.151635689514319 0.909712169643817
O2 O 0.459176157750305 0.311661707273474 0.345332104954424
C7 C 0.475121713620150 0.193310483141522 0.305364235458717
O3 O 0.454674804261443 0.081166273819473 0.347175211779706
H1 H 0.397715095933592 0.093498156703878 0.521380050333397
H2 H 0.343640684649788 0.058373914390977 0.707560140147599
H3 H 0.353783960222040 0.498942410590436 0.746349543055711
H4 H 0.400822324786555 0.513343835240963 0.555284222842421
H5 H 0.373304316569249 0.071969534247327 0.880199744346800
H6 H 0.304353413624979 0.142516299028969 0.985535553790844
H7 H 0.423520155308501 0.307345216287575 0.447583677156943
#END

data_ULAWEJ_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.379110460992688
_cell_length_b 14.546479645020671
_cell_length_c 15.297583667413676
_cell_angle_alpha 67.567890839747378
_cell_angle_beta 85.483675047035248
_cell_angle_gamma 65.606819376112810
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.251292172484597 -0.066292786785642 0.382014392592426
C1 C 0.236820489041756 -0.094803243965474 0.311324154140300
H1 H 0.242089489804939 -0.041374253210095 0.240019165936600
C2 C 0.218762178796375 -0.188442787456241 0.331513088870832
H2 H 0.209106770419056 -0.211960942630662 0.274197228944323
C3 C 0.214211079483563 -0.252114036354217 0.425937361546510
C4 C 0.227410778193852 -0.218946282011376 0.497682802972862
H3 H 0.221942289896400 -0.263749011874120 0.572171172349467
C5 C 0.247112507216989 -0.125523382350771 0.473379145576041
H4 H 0.263791989622584 -0.098147102631841 0.526077677468718
C6 C 0.197189106281932 -0.355148514500571 0.446768501312316
O1 O 0.193905020264386 -0.384199009934144 0.379892374070429
N2 N 0.186937320011031 -0.411243330830333 0.536747863260682
O2 O 0.270790250095832 0.126208425529311 0.199833242205836
O3 O 0.299425840558781 0.097295258373550 0.352992058518913
C7 C 0.296808326770091 0.150870132074213 0.263409552567098
C8 C 0.324695652231693 0.250731449401932 0.234887359730724
H5 H 0.388053295423206 0.247487115460032 0.181066390930166
H6 H 0.363916153687640 0.250198137828586 0.296677823033776
C9 C 0.211488410033212 0.355704414081405 0.193766785366121
O4 O 0.190585013433079 0.408601606815601 0.106061787617675
O5 O 0.139755000203889 0.383992216485507 0.254866578190066
N3 N -0.041223643942675 0.561831136851888 0.161269978581998
C10 C -0.112516138637100 0.603721175090739 0.219938292868514
H7 H -0.086611833457789 0.558729336097862 0.295672943563019
C11 C -0.212491690464301 0.701022278072387 0.183485850282422
H8 H -0.270471986171223 0.735259167738410 0.230509105150264
C12 C -0.238905843448744 0.755478308682876 0.085039710231672
C13 C -0.162951793615532 0.709724030362058 0.025716315842905
H9 H -0.180156543891585 0.747848787474619 -0.051341386158025
C14 C -0.063535858122572 0.611747768586691 0.066401240556852
H10 H 0.001116730050700 0.571076707098961 0.025987190574870
C15 C -0.350296827434129 0.860572365054216 0.049475964389871
O6 O -0.413209431393264 0.891846926290625 0.109841353550897
N4 N -0.376995471720866 0.914160161357626 -0.043924557024604
N5 N 0.585146687199910 -0.073907919596665 0.394839254579246
C16 C 0.567974810614314 -0.102212509789320 0.324752821095145
H11 H 0.572803000327885 -0.049376236243581 0.252986704646666
C17 C 0.547722283551051 -0.194979569445737 0.346086441804141
H12 H 0.535202222928125 -0.218363248520671 0.289445054823476
C18 C 0.543771553518902 -0.258111929671980 0.440960745978808
C19 C 0.559825898986279 -0.225110874517439 0.511886570104287
H13 H 0.554951059150506 -0.269540285723968 0.586635346637693
C20 C 0.581589698644822 -0.132533680134837 0.486464860984952
H14 H 0.600091134112969 -0.105328089552870 0.538650873928140
C21 C 0.523810574212049 -0.360015378586268 0.462781754184398
O7 O 0.519112021868468 -0.388821619724992 0.396049547668344
N6 N 0.512094811509615 -0.414569375977409 0.552859322187939
O8 O 0.616452796150880 0.112238101265623 0.213996827669708
O9 O 0.633648557386845 0.089095271169175 0.366799019087681
C22 C 0.635560346002516 0.140528348388755 0.277517827732674
C23 C 0.660455133458352 0.242001810792852 0.249520188502694
H15 H 0.714199692399954 0.246180051976528 0.189250514870734
H16 H 0.709084431972905 0.236119210573838 0.309422157805493
C24 C 0.544638217834449 0.345971908244266 0.221942503853844
O10 O 0.514974436723779 0.403090393456375 0.132972622210365
O11 O 0.483105838815021 0.370557032807913 0.286143328831006
N7 N 0.314005974469608 0.569498250347202 0.107972317579962
C25 C 0.251886317096409 0.593451910205825 0.178460357367220
H17 H 0.290985998900248 0.536817736448429 0.250154041024632
C26 C 0.146225053531122 0.686512475463348 0.157642553891900
H18 H 0.097188788263868 0.706209738238412 0.214814834078597
C27 C 0.104486751798667 0.755104831851299 0.062661103531988
C28 C 0.171472455184244 0.727557391535958 -0.008696524896402
H19 H 0.143569136992178 0.777898260108986 -0.083732115030789
C29 C 0.276753697924342 0.633737528414777 0.016250457113793
H20 H 0.334916402405557 0.609195065920029 -0.035573986936275
C30 C -0.011218400258690 0.856221132380780 0.041031755219680
O12 O -0.067255816256058 0.876307331434045 0.108367225782671
N8 N -0.048529911204330 0.918822929097610 -0.050404864288888
N9 N 0.919879567108478 -0.083191674579731 0.405815038535739
C31 C 0.902963858223371 -0.116187638167277 0.339027975060069
H21 H 0.906875876184418 -0.065760771659974 0.265990030369686
C32 C 0.883729011365602 -0.210067803325328 0.365465690063407
H22 H 0.872090645644182 -0.237997773072171 0.311908446700935
C33 C 0.879672778537536 -0.268734181460667 0.461718310028272
C34 C 0.897507160986804 -0.231997124261364 0.529135928440602
H23 H 0.895817611164315 -0.274654689121418 0.604824648662087
C35 C 0.918669958979419 -0.138643514807162 0.498762430730016
H24 H 0.939573861472080 -0.108411073447707 0.547546300035500
C36 C 0.857277545765301 -0.369823559953500 0.487756181340253
O13 O 0.850639090920003 -0.400443932285043 0.422742845105025
N10 N 0.844421779919965 -0.421942063699471 0.578315667149499
O14 O 0.943791223516084 0.098915350843131 0.216034869300696
O15 O 0.961270489350168 0.086478695170151 0.365360747495895
C37 C 0.962962696582693 0.132887090342790 0.275219353470675
C38 C 0.988515600410214 0.234610524199730 0.240525564817690
H25 H 1.024819310522555 0.244864290649422 0.171770834736071
H26 H 1.054022071381160 0.223712570891668 0.291705237944168
C39 C 0.876147920552566 0.337981952760863 0.230721022297837
O16 O 0.835931066955815 0.356195866688433 0.303485786357543
O17 O 0.828974554482439 0.400789100522986 0.145450630811384
N11 N 0.638064074371617 0.569769908955179 0.121888745642237
C40 C 0.572509393795129 0.599057160628548 0.188933198401071
H27 H 0.606115914048927 0.545351875425768 0.262404779531387
C41 C 0.468597776273051 0.694316456686564 0.163402953098597
H28 H 0.416610740633890 0.717804988993556 0.217968826814987
C42 C 0.431648302734469 0.759551182596640 0.067014727315357
C43 C 0.501671832627743 0.726578407329759 -0.000816931044245
H29 H 0.476840388765123 0.773443879270852 -0.076685528827210
C44 C 0.605330536500373 0.630958945973405 0.029009530550027
H30 H 0.666582315269387 0.603232153924960 -0.020157035039492
C45 C 0.317670683260662 0.862582975948394 0.040667244451154
O18 O 0.261527805276769 0.887771391483999 0.105999404313138
N12 N 0.281520187021220 0.921669141087162 -0.051486129903925
H31 H 0.181894021564783 -0.385043070019759 0.591074956908848
H32 H 0.511130241917209 -0.388950143890362 0.607227862450871
H33 H 0.324873267402556 0.899815835437138 -0.105482821563767
H34 H 0.500720057144846 -0.485971018382196 0.569987756108587
H35 H 0.829618023084899 -0.491612503367175 0.594828608958356
H36 H 0.204221333650403 0.993140919013301 -0.070995169658938
H37 H -0.003103007916964 0.902646419922568 -0.106013650266400
H38 H 0.844753036069139 -0.395566667624826 0.631924707729827
H39 H -0.328388551591549 0.887254019315887 -0.094018901947312
H40 H 0.175606407227362 -0.482235213923307 0.551639531582985
H41 H -0.127143454364726 0.989134620890000 -0.068133087699124
H42 H -0.454059081134603 0.986083110273021 -0.068518215505709
H43 H 0.937252975863071 -0.007276135597158 0.384485101621845
H44 H 0.270695048096315 0.007998435402211 0.365630962016298
H45 H 0.605398205816412 0.000236250895814 0.378166979552002
H46 H 0.724792084937851 0.491259596052398 0.140398537104984
H47 H 0.400298022152301 0.495647618853811 0.123701128875124
H48 H 0.038662113397768 0.484032703958076 0.195746831024161
#END

data_LUNNOX_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.857190102301264
_cell_length_b 7.018653349206789
_cell_length_c 8.945945023595486
_cell_angle_alpha 80.663602293189840
_cell_angle_beta 77.640505311134106
_cell_angle_gamma 72.257621007257825
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.771706030281778 -0.587886594262347 -0.019588438158400
C1 C 0.744313436397200 -0.658960827635437 0.129795593515862
H1 H 0.766456930894544 -0.820354669439881 0.155031247600152
C2 C 0.689935528996530 -0.534131678191347 0.246407878016318
H2 H 0.667750579978404 -0.598627978827309 0.365660872461586
C3 C 0.662671313823830 -0.327728491266244 0.207207521569538
C4 C 0.689217194473386 -0.254743278925068 0.051448640860990
H3 H 0.669494142732488 -0.095516647579138 0.015840914217983
C5 C 0.743776932331578 -0.389724775515401 -0.058417810430816
H4 H 0.764774394438331 -0.339690262560879 -0.180940435192280
N2 N 0.639566194395090 -0.256218453111721 0.468087819516588
H5 H 0.590407501742211 -0.160859074364313 0.554231273888616
H6 H 0.721009363163371 -0.401931165517743 0.494875574485216
O1 O 0.507165948371580 -0.001525783475188 0.292205877557446
C6 C 0.598284109608887 -0.182925777120693 0.327303639347687
O2 O 0.901588392549621 -0.872208197438877 -0.189286991366441
H7 H 0.841680630706532 -0.736998856539158 -0.124960969032041
C7 C 0.893459271718943 -0.826641748974886 -0.336969778834237
O3 O 0.829202692440670 -0.652906443927575 -0.398557505360838
C8 C 0.972188856909200 -1.006413572025342 -0.423469753908664
H8 H 0.987436552435681 -1.152550898022875 -0.356515794810237
#END

data_ULAWUZ_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.189802155584154
_cell_length_b 9.049169410693271
_cell_length_c 10.560835508392751
_cell_angle_alpha 104.354840235186330
_cell_angle_beta 103.852744381748067
_cell_angle_gamma 100.857563001663550
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.673695648452093 0.198252209226335 0.434146269062604
C1 C 0.540490536534625 0.047169823299548 0.361218525828284
C2 C 0.284965174773099 0.006861212276616 0.264020683687268
C3 C 0.161340901591590 0.125993230730997 0.240645861483803
C4 C 0.301667517779681 0.282849104708250 0.316608085769620
C5 C 0.557120461306087 0.313293827024368 0.411974242165405
C6 C -0.116983907220130 0.076122793109931 0.135222809852137
O1 O -0.222930057518941 -0.068820498367195 0.074303199567047
N2 N -0.242035068780367 0.186902960559566 0.111138940626516
O2 O 1.095561533455339 0.472999623153261 0.732349643617616
O3 O 1.134831943983794 0.240072864710598 0.610494086615254
C7 C 1.220924463124114 0.368501565156929 0.717871382675390
C8 C 1.487949112079662 0.373858260681899 0.817964243168253
C9 C 1.588973637125298 0.508212600050905 0.952593175176348
H1 H 0.215825567555988 0.380931272657281 0.303791566530211
H2 H 0.676169066671185 0.433176704212296 0.473199129514439
H3 H 1.800341030269528 0.510420407346748 1.005193857966703
H4 H 0.645180847189869 -0.041960794590322 0.381960916948942
H5 H 0.179080283970503 -0.115464955561450 0.205174549109645
H6 H 1.458451537490788 0.258839864105833 0.837364314867621
H7 H 1.602786160792789 0.622585108381452 0.932845914003272
H8 H 1.643230558869160 0.377759583058211 0.762818606231930
H9 H -0.168096341925377 0.304664568501325 0.164912873637793
H10 H -0.438661848699695 0.147507782266758 0.042368657128269
H11 H 0.938792636750670 0.231787390946551 0.538184696024919
#END

data_LUNNAJ_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 21.055045634556393
_cell_length_b 5.040851671888031
_cell_length_c 19.569853669021033
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 116.699169390231759
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.026263684536466 0.335755733544386 0.087204615562895
C1 C -0.026135024530729 0.472055718553577 0.146281147039700
H1 H 0.013850572909048 0.406431533134012 0.202111769801176
C2 C -0.074001484196045 0.676429370100721 0.134069289141793
H2 H -0.072970764496919 0.784967721272983 0.182702783971345
C3 C -0.122695404967148 0.738291274162958 0.058805345059741
C4 C -0.121292644706190 0.593002575773423 -0.001364489615474
H3 H -0.158962496684728 0.641301224285854 -0.059783411245623
C5 C -0.072346117553863 0.390419883569862 0.014272197826669
H4 H -0.069141404755068 0.266415952558762 -0.029914302832093
O1 O -0.213984077537499 1.004827011755496 -0.032485030576320
N2 N -0.180672579870023 1.099754640279378 0.092921729541140
H5 H -0.153594794342697 1.054257515509131 0.150077290449611
H6 H -0.218475986847943 1.248994396462195 0.075644034772762
C6 C -0.176624317872985 0.959037577784294 0.037368753803077
Cl1 Cl 0.215108549150537 0.644739097133244 0.302434145694192
C7 C 0.157661710413631 0.698686712764504 0.203544471750687
H7 H 0.190898839917221 0.745008764298649 0.175313154504378
H8 H 0.129445724399964 0.511959833994643 0.180530282631008
O2 O 0.067267132038181 0.969123529228149 0.115995619435440
H9 H 0.013953651536189 1.174320392398768 0.100113018198468
C8 C 0.103811849459960 0.922310426732556 0.187939915857476
O3 O 0.096685445018620 1.039986714950050 0.240577376435022
#END

data_LUNPEP_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 8.904661868139964
_cell_length_b 13.619694772967859
_cell_length_c 15.211424160043896
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.585733126319511
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.364997963416861 0.226459572552410 0.202697071840130
C1 C 0.209434709597363 0.220596967793931 0.170817843011067
H1 H 0.163090205004306 0.227462074788904 0.097121188099542
C2 C 0.112586427121687 0.205644956460271 0.227499394152623
H2 H -0.012403789756433 0.199019903446522 0.196911582154125
C3 C 0.179842618641098 0.196127662346539 0.321274501295688
C4 C 0.341811089403151 0.205252991889531 0.354502260227166
H3 H 0.396273361958668 0.200749725320041 0.427456994723583
C5 C 0.430265752712067 0.219657636007918 0.293007737257987
H4 H 0.556954680138362 0.224328102157854 0.315163425517424
C6 C 0.086591718142859 0.172495770382489 0.387798695993706
O1 O 0.156941403776443 0.156922107835903 0.469988120953419
N2 N -0.068573713348822 0.167785694189110 0.355803398760279
H5 H -0.126049268068337 0.175512253426799 0.288331115645064
H6 H -0.133018145421476 0.147087596118488 0.400208128010988
N3 N 0.444979955493701 -0.033785243055767 0.253817951424064
C7 C 0.288831029525878 -0.036201221799139 0.222489309240375
H7 H 0.240335896865560 -0.024792518307072 0.149302579928477
C8 C 0.193353365112561 -0.053159766644631 0.279524962794687
H8 H 0.067242233847307 -0.053870724558144 0.250695102233291
C9 C 0.262681139036881 -0.069601091516828 0.372368985138515
C10 C 0.425192476829362 -0.067982793202286 0.403718219047496
H9 H 0.481747457564685 -0.082402546719129 0.475066400268892
C11 C 0.512887313694242 -0.049054715298240 0.342783421040787
H10 H 0.639563532074327 -0.046136490562665 0.364124931242221
O2 O 0.243294955190127 -0.116692440839534 0.519826208741328
N4 N 0.015972443520488 -0.084348207538884 0.412056221391224
H11 H -0.043358416013235 -0.066785900772009 0.346645060613960
H12 H -0.048209968749015 -0.105287420955593 0.456592467633019
C12 C 0.171050146928644 -0.091568644429792 0.440085193722425
O3 O 0.491272567453716 0.202427981458815 0.073187905708691
H13 H 0.449072247753190 0.219817245121798 0.132716783238727
C13 C 0.640839642168610 0.181205302911850 0.096539922004476
O4 O 0.727850291136966 0.192379745898020 0.174324196860783
C14 C 0.694649177852703 0.145832978788360 0.015073565254086
H14 H 0.597797847194349 0.108557659167354 -0.033258463948811
H15 H 0.724367637544518 0.211934570001301 -0.018416626721674
S1 S 0.867809204185318 0.070458976775768 0.039967726432214
C15 C 0.794181424073331 -0.047055047059733 0.068138679921194
H16 H 0.895821519239734 -0.095737387013787 0.081859994368419
H17 H 0.703371150578472 -0.074620314595932 0.009589839759229
O5 O 0.582093407330820 -0.021842101816122 0.130802217761508
H18 H 0.529249500350875 -0.023960514603176 0.192307013483089
C16 C 0.731703844150010 -0.040631635718076 0.151565354712263
O6 O 0.815547206491098 -0.051857800173018 0.230553204837054
#END

data_LUNNUD01_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.865982985668502
_cell_length_b 7.048496554096452
_cell_length_c 9.075012091330404
_cell_angle_alpha 80.421153834060050
_cell_angle_beta 77.060277117020945
_cell_angle_gamma 72.230144388024797
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.270187288304241 0.929271577620939 0.476627639152778
C1 C 0.236541037050075 1.128069125334041 0.443579399139463
C2 C 0.182558692707302 1.257028141961453 0.555704759691059
C3 C 0.160981084535210 1.177481643909205 0.708199423040698
C4 C 0.194563399827163 0.970557227667403 0.741864265211988
C5 C 0.249336198592534 0.852048287430007 0.623032812735449
C6 C 0.097357378574634 1.316367589954021 0.830068845696820
O1 O 0.008093625121852 1.498563913133730 0.798987675084673
N2 N 0.138795850975358 1.239067854488183 0.968295680286584
O2 O 0.316545991067061 0.836964634633820 0.099276602226773
O3 O 0.420170481530189 0.642870933036147 0.307772115536934
C7 C 0.404968659395854 0.673690206760386 0.162736455936225
C8 C 0.509734838069336 0.486828768097524 0.082696341098267
H1 H 0.252285639014395 1.184684926807169 0.323682695692214
H2 H 0.160011834036301 1.416827085243025 0.524882237794993
H3 H 0.178196686350146 0.900938691563348 0.858524847532425
H4 H 0.278176170094787 0.690032715503082 0.644106394510435
H5 H 0.215153264835473 1.092254023172254 0.994351156808997
H6 H 0.088871436850564 1.332660859297274 1.054143725717919
H7 H 0.349760451392641 0.775927137556127 0.366214982074240
H8 H 0.674017115649625 0.440716761776197 0.094138340673482
H9 H 0.444511625339093 0.366806381196253 0.146504357404982
#END

data_XAQPOV_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.956060872023713
_cell_length_b 8.970734946362219
_cell_length_c 17.372030334801934
_cell_angle_alpha 90.305082158697928
_cell_angle_beta 89.151779492237793
_cell_angle_gamma 73.295117717627846
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.387013949244078 0.105544435451156 0.591294527977981
C1 C 0.287914461663955 0.120038109067671 0.528209617477441
H1 H 0.251803110768101 0.018635067813107 0.508319771431118
C2 C 0.233338582667428 0.261235901133008 0.491136955713514
H2 H 0.153978340840794 0.273211563331301 0.440098196243879
C3 C 0.278597796204910 0.389677618936493 0.520493648547979
C4 C 0.382243091921175 0.371181043530222 0.585894013426550
H3 H 0.421929743413213 0.467221074682392 0.611005782189975
C5 C 0.435284693868575 0.226094494757980 0.619909044449249
H4 H 0.516148148120560 0.202306038623325 0.670886335560025
C6 C 0.210294726519514 0.541989803404809 0.479921658752734
N2 N 0.241469843390991 0.669403453572772 0.508439062681243
H5 H 0.193751048360931 0.770223075640082 0.477183265008844
H6 H 0.318681488276672 0.671616253509441 0.555424551975903
O1 O 0.121905659542439 0.543816209774928 0.420112212316787
C7 C 0.737500860816346 -0.579617843194136 0.819259459570304
C8 C 0.797795645383227 -0.503463953242064 0.878144773775951
H7 H 0.869057424243822 -0.565554516887314 0.926642683302356
C9 C 0.758750054078709 -0.342649952573919 0.872438111351386
C10 C 0.670444777928683 -0.260300087227688 0.810325264655978
H8 H 0.646621846910246 -0.135018318289737 0.806994898801233
C11 C 0.615031448536359 -0.340846346959095 0.751460227268590
C12 C 0.647091317435761 -0.501543065161611 0.756602834775389
H9 H 0.603732302585021 -0.565244783679301 0.711577106909005
N3 N 0.772753128378937 -0.749227661960343 0.822835379381077
O2 O 0.686889455856006 -0.811379812484815 0.780484680245086
O3 O 0.887367799563230 -0.821531810575504 0.867376105880840
N4 N 0.812403326636216 -0.255255473853704 0.934810781765789
O4 O 0.736428469245320 -0.113665410452640 0.940253568929088
O5 O 0.929147289227461 -0.328166200963006 0.978047815063932
C13 C 0.519344370186189 -0.253152821757825 0.683510360329728
O6 O 0.494777606931516 -0.106075677307559 0.686692074696726
H10 H 0.429064312323413 -0.004672669722473 0.626839486028901
O7 O 0.472854919139048 -0.327832932257378 0.630370220873387
C14 C -0.265407089028359 1.566362408726765 0.154725874239674
C15 C -0.265856199381883 1.414159958914749 0.130677839890977
C16 C -0.188071307337898 1.287317697688477 0.176284666205777
H11 H -0.186279090483467 1.171274324624467 0.157232886792050
C17 C -0.109619322744725 1.306847611400760 0.246811549088111
C18 C -0.105964011003096 1.456694857267523 0.268269372793867
H12 H -0.041900523830028 1.472775450476820 0.321299952039838
C19 C -0.182531645247226 1.584864142251441 0.222791181395755
H13 H -0.175170368022734 1.698892656803828 0.240693350883733
O8 O -0.347157626990009 1.684473621026491 0.107926256857729
C20 C -0.339413333045661 1.838267374801420 0.127966016401314
H14 H -0.202998073284273 1.842854497528846 0.125099442964498
H15 H -0.397535012712697 1.873397893986590 0.185340482021105
H16 H -0.417102929637775 1.914870856973838 0.084764481777751
O9 O -0.346574957998986 1.407514483813879 0.062959601971599
C21 C -0.340694864302327 1.256415809371323 0.033213786147615
H17 H -0.205352502695452 1.188563517191053 0.018866827306643
H18 H -0.420179644769648 1.278893270543996 -0.018486488289380
H19 H -0.398631652901867 1.192155185937319 0.074539326323060
C22 C -0.035853240985086 1.180107755695901 0.298551313050078
H20 H 0.031300052327010 1.209106217139111 0.348296396861574
C23 C -0.044063464527758 1.032033153686950 0.292838123348483
H21 H -0.110414913820937 0.994297047001582 0.245507717571855
C24 C 0.033781225326942 0.912996770495726 0.348916344965986
O10 O 0.008765802938976 0.775598526380981 0.330350136492359
H22 H 0.060086005610260 0.691019464942981 0.370253049264124
O11 O 0.113186448601201 0.931873448157698 0.407967933041260
#END

data_BUFBIP_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.112442276447283
_cell_length_b 8.806608952383986
_cell_length_c 17.714298028492085
_cell_angle_alpha 85.893804866824439
_cell_angle_beta 87.458499462601267
_cell_angle_gamma 82.988535414819296
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.694314480841748 0.652731721133118 0.557769876860630
C1 C 0.665282781715118 0.662667580402067 0.483028175835514
H1 H 0.603585708200404 0.773326204956447 0.458227311754930
C2 C 0.710018797974336 0.537269231474366 0.439392183520478
H2 H 0.683026747667904 0.545969242005655 0.379226405415121
C3 C 0.786467728605466 0.397052667597313 0.474022568409759
C4 C 0.817980665880126 0.388012859893019 0.551642036744499
H3 H 0.882422880586885 0.282781074135517 0.580938306652336
C5 C 0.769685615993676 0.518779872500209 0.591145669693975
H4 H 0.790636189029925 0.518374433407172 0.651593123116714
O1 O 0.892492445179953 0.285410324680693 0.358929367117573
C6 C 0.835651113278766 0.262020729736097 0.426781893671966
N2 N 0.817467626405078 0.123428166321839 0.459215307886018
H5 H 0.847754850572609 0.031292501405831 0.425485521720223
H6 H 0.760192408563989 0.105499939392998 0.512689048665726
C7 C 0.526852606096940 1.045885651319362 0.731596541171482
C8 C 0.523813650081967 1.204522147231200 0.732213088653344
H7 H 0.566327622753996 1.270031996991004 0.681415422823556
C9 C 0.465980224574209 1.276532203573069 0.797990911528403
N3 N 0.457889298186320 1.444079531189970 0.797476610497818
O2 O 0.427296414484900 1.504082661906595 0.858721965592386
O3 O 0.479483161032106 1.516069268561532 0.735555174628618
C10 C 0.412014709842976 1.196066979694292 0.863967528492271
H8 H 0.367157807467109 1.253610369463944 0.914907451783512
C11 C 0.414299857272476 1.038526546231664 0.861503157178735
N4 N 0.350232625048914 0.952748358405176 0.930013729563286
O4 O 0.287398937119023 1.026263532620582 0.984977288891315
O5 O 0.361678964383438 0.811030244794365 0.929248739685512
C12 C 0.470690798542751 0.960964073949934 0.796661202599313
H9 H 0.468007297306372 0.837761745138567 0.796436897976202
C13 C 0.589507206422910 0.972023749946046 0.659194393540955
O6 O 0.633626081114813 1.052150680675853 0.602086703932099
O7 O 0.590653852207187 0.823728074363159 0.664001954077736
H10 H 0.636993418276727 0.764877044972136 0.611617083677378
C14 C 1.000191640411491 -0.187552184556628 0.237111069126603
C15 C 1.068459577489355 -0.157487081370424 0.162443344508105
H11 H 1.087742717802772 -0.040597712990063 0.142232215024986
C16 C 1.113420650439369 -0.274021770391152 0.113953490743805
H12 H 1.165818560017001 -0.244321296919838 0.056910766761880
C17 C 1.092196009624215 -0.429121075119979 0.138114771110966
C18 C 1.016625875482182 -0.457751604418387 0.212776948016505
H13 H 0.994624723245368 -0.573092634625900 0.234217896595824
C19 C 0.973596555763281 -0.339792899130284 0.260109724244646
H14 H 0.917915274153276 -0.364409438725203 0.317206678360244
N5 N 1.139287091405970 -0.547632221838517 0.092764052825299
C20 C 1.098231284232880 -0.701568843406602 0.117823332205382
H15 H 0.948747137897143 -0.702006034236280 0.136024737592394
H16 H 1.186209940579874 -0.751359423582234 0.165092274567340
H17 H 1.127388861565533 -0.774482876250632 0.070210851435998
C21 C 1.249598120182565 -0.535059387583593 0.022135339561919
H18 H 1.292616646382524 -0.420828048204366 0.010919353517892
H19 H 1.167768467085041 -0.559732978611138 -0.025743262363072
H20 H 1.378489213732051 -0.617561738425124 0.025431065001736
O8 O 0.895686080860228 -0.102353984642392 0.357750775606104
C22 C 0.953315456091121 -0.069825835881779 0.291546173035053
O9 O 0.976114095775209 0.072887484654764 0.265513583623148
H21 H 0.939482830049410 0.150530182614794 0.306489655577118
#END

data_YIPCIK_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 19.744899796279082
_cell_length_b 5.069426697058002
_cell_length_c 21.772172310343997
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 107.720003942718947
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.241453777829037 0.263975200504283 0.385488764404685
C2 C 0.253299005817471 0.133084779955056 0.443954337852836
C3 C 0.308656377382092 0.203281598632973 0.498284707270563
C4 C 0.355141429379155 0.407806474393067 0.496865606625097
C5 C 0.343564659779300 0.538499429954631 0.438321481525272
C6 C 0.288017698420427 0.468181145788480 0.384020902484199
I1 I 0.158099502052662 0.149453145738800 0.302366026724265
I2 I 0.439527334236893 0.511848194114730 0.580093972196408
F1 F 0.210958847219549 -0.072780914819834 0.449052524480563
F2 F 0.316809408185537 0.064343162026043 0.553356257778842
F3 F 0.386494447146749 0.741354155530138 0.433079497172587
F4 F 0.279861297501288 0.604612021975027 0.328418374230752
N1 N 0.052413685781302 -0.004461749305907 0.194845356982216
C7 C -0.005540499528517 0.147348898050587 0.172892652232056
H1 H -0.012662173315962 0.302897733825978 0.204950036089758
C8 C -0.055161444302613 0.111887960750473 0.112580576296114
H2 H -0.101440183838204 0.240066764359752 0.097974790984038
C9 C -0.044751827017258 -0.092259379090077 0.073230281440516
C10 C 0.014691908076581 -0.254992803380382 0.096702763114903
H3 H 0.024517496649277 -0.416335291224485 0.067559506244856
C11 C 0.062034324738570 -0.202594204926681 0.157385827810231
H4 H 0.109666201535407 -0.322079532252504 0.177033348206238
C12 C -0.095909656045915 -0.142077101920001 0.007582993297173
O1 O -0.102452777893568 -0.370201005876883 -0.016528390651774
N2 N -0.133001577466406 0.064715388464518 -0.022812954395531
H5 H -0.121587626309770 0.252705804267018 -0.005927432505042
H6 H -0.168962305442647 0.039517020951178 -0.068238837060428
N3 N 0.550227254469983 0.639332909412808 0.686071829083970
C13 C 0.568971282058227 0.481931247992666 0.738039651349942
H7 H 0.532363819024187 0.322338858796849 0.739059532755563
C14 C 0.631609357397570 0.514881509496595 0.788488068892590
H8 H 0.643915486837152 0.381228003321155 0.829517112225505
C15 C 0.676693918724641 0.723314394803140 0.785111043635774
C16 C 0.656312448322949 0.891799204793551 0.731901997750203
H9 H 0.689887578137899 1.056350502836108 0.727874701465621
C17 C 0.593205384211456 0.841301552906412 0.683284170840610
H10 H 0.576329789756906 0.965429426110821 0.640441427196599
C18 C 0.745273577462152 0.771977219768166 0.837075801276715
O2 O 0.765446509349029 1.004213288907563 0.853375979706447
N4 N 0.782800299050391 0.560525751073474 0.864049470751763
H11 H 0.765013665833623 0.372715804651869 0.851206406392340
H12 H 0.826630866417260 0.586164647751902 0.904057241868271
#END

data_AJAKEB_opt
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z+1/2
3 x+1/2,-y,z
4 x,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z-1/2
7 -x-1/2,y,-z
8 -x,y-1/2,-z-1/2
_cell_length_a 20.610660693653887
_cell_length_b 5.119995017833938
_cell_length_c 23.309037859698162
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.768464936626273
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.168533665187722 -0.404987150198815 0.394927467716761
C1 C -0.195662349960171 -0.267671574195778 0.437451205282828
H1 H -0.244963693944530 -0.326339426120772 0.447640554624540
C2 C -0.161959432275380 -0.068674310811412 0.465039918196205
H2 H -0.185298489116189 0.041150663899281 0.499081241311896
C3 C -0.098558980036947 -0.013259876701085 0.447897438404210
C4 C -0.071543579453449 -0.159419414776133 0.403576028328705
H3 H -0.022826082178643 -0.116934276679078 0.389140711427632
C5 C -0.107774841406079 -0.355348560490521 0.377668592141302
H4 H -0.089384333309992 -0.475286533961255 0.342922185562309
O1 O -0.003117155512005 0.244913968389217 0.451545182048591
N2 N -0.080985486441674 0.343570344091029 0.516353923045564
H5 H -0.123634913947227 0.304190514934384 0.537334756899995
H6 H -0.051637278035746 0.494415613493471 0.530890224154115
C6 C -0.057540711554300 0.202492809947281 0.473210565252234
C7 C -0.329938848101800 -1.016599220425469 0.341405082181771
C8 C -0.313916291157224 -1.102149763911501 0.286179876386551
H7 H -0.273659206682438 -1.010503906259271 0.264292822037760
C9 C -0.348844647573206 -1.301693436220865 0.259811197853256
H8 H -0.335797299795126 -1.378490479558146 0.218073730811551
O2 O -0.423484410397550 -1.684258318109960 0.211713188085496
C10 C -0.401184828986784 -1.409669694592303 0.288720778288814
N3 N -0.437692642996508 -1.622192811593741 0.261558518555692
O3 O -0.480753484684103 -1.730893437497010 0.289614929661220
C11 C -0.419671075185337 -1.322330359529347 0.342642351451307
H9 H -0.461777654402276 -1.404266410620934 0.363426127930403
C12 C -0.383401928770868 -1.126439084018241 0.368928955986686
H10 H -0.397336090256307 -1.058124403407500 0.411109709374542
O4 O -0.237581572951717 -0.742579694679239 0.343811389125047
H11 H -0.200170034131458 -0.563952966463204 0.372327186785117
C13 C -0.288423978035718 -0.813521469234452 0.371146935103422
O5 O -0.303681338257820 -0.729978975559317 0.420155065122272
#END

data_LUNMEM_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 22.449979523244359
_cell_length_b 5.085233941075201
_cell_length_c 20.931309844895384
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.860020462414312
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.108434570122370 0.913254283152930 0.184489391529475
C1 C 0.062967162252748 0.772904980285855 0.203005411962094
H1 H 0.050031212069837 0.826459263035851 0.249831335654528
C2 C 0.034734188499926 0.572678768305337 0.165573692502164
H2 H -0.001727306148869 0.463002537494141 0.183033516058967
C3 C 0.054472780840800 0.516971371451828 0.106062085140444
C4 C 0.101818433788947 0.664580831916645 0.087060759517756
H3 H 0.118159189365799 0.629352371912509 0.041033194672223
C5 C 0.127719645563115 0.859990443383869 0.127668242206488
H4 H 0.164882267574576 0.978131681825367 0.114522504425275
O1 O 0.052889012323935 0.251089781671168 0.012029460860693
N2 N -0.019285705605576 0.170981472240012 0.076391644357151
H5 H -0.042845877140103 0.214027885517188 0.114467875047558
H6 H -0.033898982722974 0.019604987418808 0.045671476250501
C6 C 0.028390852935446 0.302955393638162 0.062005331506858
C7 C 0.168076234620832 0.562086258301546 0.344327466067612
C8 C 0.148370556577796 0.641919049368054 0.402283781015934
H7 H 0.109593991956302 0.547711511249056 0.419092840968441
C9 C 0.178652683676214 0.842264032473444 0.438695330746123
O2 O 0.161149068138056 0.927992475226458 0.495219034909858
H8 H 0.123581735336471 0.836817651019559 0.503688957680975
C10 C 0.228659466469012 0.962937981685803 0.416994005807777
H9 H 0.251542028170645 1.119721796162239 0.445665692324247
C11 C 0.247828295392227 0.882375872395689 0.359293608515094
H10 H 0.286249555091881 0.977115902686177 0.341914962186469
C12 C 0.218137024853879 0.682603767985146 0.322722701421910
H11 H 0.233390088404882 0.621869574174938 0.277682728768593
O3 O 0.159855510057235 0.284976810437462 0.253690525750632
H12 H 0.136377896123538 0.128677811046121 0.227240122993467
C13 C 0.135300569204484 0.350606187432447 0.305583789322788
O4 O 0.088252838604525 0.246358124451869 0.319829389645496
#END

data_ASAXOH_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.936806610752257
_cell_length_b 9.102184494386050
_cell_length_c 12.318305483574974
_cell_angle_alpha 83.883816605357623
_cell_angle_beta 77.702824849173609
_cell_angle_gamma 75.502573982913205
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.856449448337676 0.590466610862166 0.805285931448268
C1 C 1.092466102229713 0.551859238849181 0.769919247035663
H1 H 1.168470063443252 0.627030147188246 0.705709282217402
C2 C 1.232153098713663 0.421920109361172 0.812734347170895
H2 H 1.422770691045501 0.392396384308109 0.783032520740589
C3 C 1.126393575067603 0.328224281105993 0.894493608020528
C4 C 0.879644622767759 0.368043045874658 0.929165581069833
H3 H 0.784631303005243 0.298754169538825 0.990609585931025
C5 C 0.752383252194412 0.500311877418088 0.882554514734265
H4 H 0.560433801805807 0.537702516358376 0.906223946682619
C6 C 1.285264063116732 0.188736374347964 0.938924804905761
N2 N 1.188804453808448 0.106117546418719 1.023984056045835
H5 H 1.299304734369120 0.009943162146525 1.053397934288010
H6 H 1.015366630000434 0.135746207889984 1.064101555383351
O1 O 1.501087422271140 0.155218837951670 0.894352546909986
C7 C 0.294887769151319 1.022370891084085 0.696471464411633
C8 C 0.432551024561377 1.098537189297179 0.614558916122837
H7 H 0.623628701495584 1.057118504612579 0.594336459592590
C9 C 0.320123575671076 1.228761807329391 0.559348283419769
C10 C 0.074853007187252 1.285094120438703 0.582313649173885
H8 H -0.008426708545422 1.386246983327051 0.537610670448180
C11 C -0.060166228949911 1.207104633898206 0.663117965803825
H9 H -0.251659926424125 1.247825811734340 0.682801686504134
C12 C 0.048325012172244 1.076517347459358 0.719472868848747
H10 H -0.059841972430333 1.015087534820651 0.780614802287329
C13 C 0.410369852733302 0.883121721089985 0.758709971277956
O2 O 0.636793809359136 0.833445267272091 0.718240193131480
H11 H 0.722669149997268 0.725920540865455 0.761244651902339
O3 O 0.296922408600682 0.821976222678776 0.840142295092975
N3 N 0.465357802195059 1.308273527064856 0.473873489718572
O4 O 0.680999838946821 1.248801000528181 0.448459122845533
O5 O 0.367773274873766 1.430636192678295 0.430201395239309
#END

data_ULAWOT_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y+1/2,z+1/2
3 -x,-y,-z
4 -x-1/2,y-1/2,-z-1/2
_cell_length_a 13.940996245424380
_cell_length_b 10.914583215527159
_cell_length_c 22.921484980002536
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.008999474085840
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.952064270626253 0.804055872754909 0.147690315651951
N1 N 0.999076048538042 0.518310325467182 0.321010814509162
C1 C 0.922745337280608 0.513879792792970 0.220991906814559
N2 N 0.921226364241178 0.616595449634846 0.105016782631207
C2 C 0.960835293196236 0.629192997230577 0.210973115635987
C3 C 0.944230077482486 0.690083645399803 0.151613387286285
C4 C 1.032733990613422 0.631148404543453 0.312331765581550
C5 C 0.943576872898472 0.462002200842481 0.276530410473335
C6 C 1.015084330669424 0.689720516205440 0.258159438370573
O2 O 0.441285871952713 0.877216424457203 0.094240542529640
O3 O 0.396731226896125 1.035020560211340 0.032694843217186
O4 O 0.281329661504906 0.687696842725930 -0.205022018144018
O5 O 0.268676170262611 0.890640685890266 -0.187937882883132
C7 C 0.405339585741877 0.923706495386083 0.042273366176628
C8 C 0.376362970355487 0.824959376755647 -0.003003118129028
C9 C 0.290309115249399 0.786040404260297 -0.170236554996969
C10 C 0.328933316980973 0.756530919551666 -0.106910316482332
C11 C 0.343827438736441 0.867256706015536 -0.065940529912286
O6 O 0.893700786935206 0.185071086563355 0.031882003532723
O7 O 0.784954784260938 0.528978547699707 -0.205903693584293
O8 O 0.934326602125195 0.340348924733390 0.095508767320089
O9 O 0.798864990808523 0.325138456238196 -0.190017384907590
C12 C 0.802846758912633 0.431471107518350 -0.171300819457043
C13 C 0.872218485643892 0.395376029586457 -0.002280451353550
C14 C 0.901477457885936 0.296122990898336 0.042671069627306
C15 C 0.827807355005513 0.463432458644037 -0.106775580538932
C16 C 0.847595937023577 0.353239292692429 -0.065944501368575
O10 O 0.443908682054440 0.414782685308453 0.147157387961591
N3 N 0.510091429205785 0.696338583451586 0.320974911895736
N4 N 0.421956015672755 0.604424182597608 0.105242636148255
C17 C 0.423555356624142 0.700435178390953 0.223420746388775
C18 C 0.442880709914694 0.529338282708548 0.151389200377580
C19 C 0.527483000866612 0.530407511350929 0.255350811196682
C20 C 0.447062869839860 0.750516565291110 0.279168787473001
C21 C 0.465229147142146 0.588666162736244 0.210850379794618
C22 C 0.548944495147363 0.587840398804759 0.309684681380549
N5 N 0.723238272729598 0.750338331417657 0.185690096998679
O11 O 0.638501373015616 0.503622406141685 0.003624391618780
C23 C 0.636401167388752 0.617762949777764 0.010264647911189
N6 N 0.608610275978777 0.695153561488053 -0.034191501162783
C24 C 0.665697054507417 0.669420884491583 0.070841169951437
C25 C 0.702228504493552 0.631622185486456 0.174799053990529
C26 C 0.715779244858698 0.829402372726173 0.140306087458666
C27 C 0.673630981067340 0.587937059280229 0.118255370404783
C28 C 0.686737509695278 0.792970135801024 0.082358877119392
O12 O 0.122366473379011 0.275517614744778 0.004634456549623
N7 N 0.224780113169453 0.032237107607195 0.185846379763422
C29 C 0.160116187507401 0.110383438238134 0.071180343887515
N8 N 0.099845804921782 0.083211231088295 -0.033546136425319
C30 C 0.125419710430335 0.161269652348807 0.010951929696968
C31 C 0.183610095136590 -0.047328996159884 0.145047732529335
C32 C 0.202989701644660 0.192199559884758 0.113929841971981
C33 C 0.234220206051477 0.150015842859600 0.170446389702680
C34 C 0.150734922074380 -0.012090236586680 0.087278120795712
H1 H 0.657382491456988 0.491580593130027 0.110611408935177
H2 H 0.890289014604044 0.526134100728270 -0.101989048155565
H3 H 0.709947273332337 0.571925742076745 0.213210122247443
H4 H 0.371431899627988 0.746912223124239 0.191237910858616
H5 H 0.915647728168617 0.372317433563772 0.286006145684742
H6 H 0.931102369680277 0.463105713868479 0.001600436262765
H7 H 0.907295059007941 0.298696342567724 -0.078838268049036
H8 H 0.414593297777794 0.836025533940019 0.291162762827178
H9 H 0.278612983777298 0.690759198193734 -0.091008550973841
H10 H 0.783892451568914 0.293032054117561 -0.070779446473570
H11 H 1.075996378791044 0.673924069510266 0.349947981233904
H12 H 0.266615073652737 0.210774283501400 0.205439730260634
H13 H 0.398182294997891 0.928875733038308 -0.080275831649654
H14 H 0.077560400934112 0.119745203401056 -0.074854829216313
H15 H 0.210553578905304 0.287958588256925 0.102727131908441
H16 H 0.767509394461036 0.518021829907344 -0.094287870160515
H17 H 0.876657526742090 0.463910233098681 0.186874393023584
H18 H 0.599046039707236 0.547596351614499 0.345023062943901
H19 H 0.732211673725337 0.925026684273045 0.151303096278487
H20 H 1.044560768814996 0.780223814037508 0.252405206428069
H21 H 0.438110872425055 0.761820204732495 -0.001531965336830
H22 H 0.560215951959577 0.442736679532548 0.247432881587543
H23 H 0.118569628010815 -0.080799387588603 0.056093075138935
H24 H 0.318506706082714 0.771085545137729 0.012955401953271
H25 H 0.608372028307157 0.788116193783249 -0.029258818931894
H26 H 0.680800169828650 0.861562050150004 0.047555618682705
H27 H 0.809883845917151 0.443924939003702 0.011707688360191
H28 H 0.922460078837631 0.523352272027762 0.108562115851517
H29 H 0.276061229707738 0.919304166378658 -0.068165868296517
H30 H 0.906260184531523 0.656067711464109 0.063392679292373
H31 H 0.429456951983352 0.697364006895810 0.108925060645464
H32 H 0.397082809037807 0.705509244745318 -0.106851818303302
H33 H 0.177184003104225 -0.141957514779978 0.159268552604955
H34 H 0.103196184401775 -0.009800735239623 -0.028876477766783
H35 H 0.257282694951152 0.713827913478071 -0.249552822292368
H36 H 0.466999921165490 0.947363600251664 0.128203950947816
H37 H 0.403253008496269 0.566066774852877 0.063690824158071
H38 H 0.958575429869803 0.266655187686176 0.129542006958118
H39 H 0.760710288146019 0.502067013497963 -0.250996614128082
H40 H 0.588947962979753 0.658120419071322 -0.075752692440883
#END

data_MOVTOH_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.077627956899720
_cell_length_b 12.659077975632767
_cell_length_c 14.404149357069672
_cell_angle_alpha 79.281583839713193
_cell_angle_beta 79.864537368771110
_cell_angle_gamma 89.769197703878845
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.558475425604698 1.151718849223857 -0.075561837784600
N1 N -0.965096147905989 0.932375624543363 0.107024860519970
N2 N -0.524716680627842 0.995634293674425 -0.132059508124212
C1 C -0.723785794432910 1.010094341929552 -0.012328949974135
C2 C -0.774163747378456 0.906638084093029 -0.010326286450178
C3 C -0.895301163745239 0.871076282236694 0.049914524371483
C4 C -0.916771207514090 1.031183874234658 0.106240706280108
C5 C -0.796938685490929 1.072906940499526 0.047704772710051
C6 C -0.595330254715578 1.056520178749607 -0.076527876345351
O2 O -1.189627398211835 0.867047115542687 0.214033962431416
O3 O -1.150508946399428 0.715742243568023 0.154408333933439
C7 C -1.569729693383448 0.625541521731143 0.408941387382147
C8 C -1.342815413388106 0.719140592855092 0.278743553044548
C9 C -1.219858969995811 0.767099637142653 0.210449818793305
C10 C -1.424614987091589 0.781289884568894 0.335497609324340
C11 C -1.537987063387317 0.734705831737960 0.399895961034406
C12 C -1.488894827429210 0.563326305098312 0.352242632638482
C13 C -1.376393120994912 0.610039629236358 0.287155524037145
O4 O -0.345967063385529 1.249598552328659 -0.180956639777052
O5 O -0.287608886182352 1.097831631701784 -0.237866179717180
C14 C -0.147145569782702 1.254610436086037 -0.298950067588644
C15 C -0.266259976014925 1.194042181604679 -0.236525320872802
C16 C -0.123560182457080 1.364510446627666 -0.303061987078559
C17 C -0.012023632492383 1.417723523211951 -0.364979050411615
C18 C 0.076641894534740 1.361501306554412 -0.422668650710286
C19 C 0.054313263856478 1.251662502233965 -0.418145238420628
C20 C -0.057152846683133 1.198575224469037 -0.356615146063786
O6 O 0.062363961280627 0.248929945315690 0.183506586276023
O7 O 0.094787256199255 0.401322189783491 0.238407404046246
C21 C 0.206606655442603 0.244249255237054 0.298383903645405
C22 C 0.116346561125724 0.304827915411903 0.237490413056054
C23 C 0.275169140540827 0.301469955798876 0.350800034245722
C24 C 0.358711245779608 0.248517096126663 0.410472759849977
C25 C 0.373998886733389 0.137620934518259 0.418670500359774
C26 C 0.306924257220924 0.080230856113724 0.366023565096162
C27 C 0.223738161611792 0.133303370542130 0.305745142124397
O8 O -0.095939226937842 0.347401077717435 0.076940832256091
N3 N -0.089525086869161 0.504124089559556 0.132084435963755
N4 N -0.411748642604527 0.567477503463490 -0.106024700289803
C28 C -0.229204251150232 0.489761719080982 0.012912854370457
C29 C -0.132844402124131 0.443057299918712 0.077206426325956
C30 C -0.278609532700579 0.593593079007469 0.010374906936981
C31 C -0.370117138070491 0.629133303428699 -0.049637328326368
C32 C -0.363586965011065 0.468394499932758 -0.104852160992192
C33 C -0.272566144946442 0.426662912898392 -0.046496861722213
O9 O -0.584666106745466 0.631870693062973 -0.212071679526704
O10 O -0.574735815287755 0.783908694636451 -0.153916499638239
C34 C -0.829307632028664 0.767520881146307 -0.405089187701378
C35 C -0.702968938311734 0.780965698343101 -0.279127042994849
C36 C -0.615928809284816 0.732418813689416 -0.209648615976291
C37 C -0.734867724533211 0.889692370086906 -0.286420740703878
C38 C -0.812330156297699 0.937274846311147 -0.353079434114791
C39 C -0.859380324743022 0.876273445844615 -0.412668926706624
C40 C -0.751040178191356 0.720048934729938 -0.338809993883008
H1 H -0.722293219347034 0.853145686704960 -0.054938761501673
H2 H -0.940316394088334 0.792072379043819 0.053080389231656
H3 H -0.976400845585721 1.078154284110982 0.153635058391859
H4 H -0.761037415538177 1.153461904588977 0.048238539047992
H5 H -1.658030003969591 0.589325613135362 0.459748537146782
H6 H -1.398692427838717 0.866095107305291 0.328328152308408
H7 H -1.602220735177413 0.783300191066336 0.443348935739061
H8 H -1.512918383577827 0.478347987678861 0.357822692671451
H9 H -1.313787657832571 0.561380968830655 0.243018858442538
H10 H -0.191906936082310 1.408667622360869 -0.258130086507150
H11 H 0.004825534572023 1.503073498871987 -0.367149853911197
H12 H 0.163965982081502 1.402994933445038 -0.470925198221549
H13 H 0.124450743570119 1.208058579482072 -0.462653909831890
H14 H -0.076628870666568 1.113056751582414 -0.351808704787056
H15 H 0.261499644657657 0.387755043699487 0.343453604169800
H16 H 0.412056778556190 0.293077497763685 0.451033382966922
H17 H 0.439234188085330 0.096182579850994 0.465643367225372
H18 H 0.319392710774380 -0.005899260922256 0.370621566573410
H19 H 0.172479038239606 0.088294588355597 0.264516693836001
H20 H -0.248918811511487 0.647289894817213 0.054535214313848
H21 H -0.413737156732510 0.708371675122496 -0.053093838164104
H22 H -0.399821727128698 0.421158534225955 -0.151694668190709
H23 H -0.236393519798058 0.345808076147929 -0.046543800146791
H24 H -0.867630014297083 0.720043123818528 -0.450960098085388
H25 H -0.698098328345434 0.937456970285353 -0.240268841894240
H26 H -0.835526222940798 1.021989227871113 -0.357822408262788
H27 H -0.920203870322586 0.913113277404769 -0.464788357384268
H28 H -0.726675593565081 0.635521455379194 -0.332518369819045
H29 H -0.118322900417025 0.581787088406434 0.134240912315931
H30 H -0.021309538649424 0.470988056116533 0.174523081058820
H31 H -0.435214408099313 1.028466908750638 -0.174312251724985
H32 H -0.552247824527030 0.918198430100187 -0.134463021294412
H33 H -1.091877014626019 0.893468738805275 0.166022219768965
H34 H -0.429586209712116 1.203717071683274 -0.140571748099325
H35 H -0.510384617040711 0.605803986256841 -0.164394860120801
H36 H -0.001035969669112 0.295059775701167 0.142891943526148
#END

data_VAKTUX_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.064429698658292
_cell_length_b 10.686634001143942
_cell_length_c 11.814370971597787
_cell_angle_alpha 87.944382629419536
_cell_angle_beta 83.277400626905035
_cell_angle_gamma 76.498373152238571
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.501585232349780 0.596123226922289 0.262755103578248
C2 C 0.605768037661611 0.692797340459851 0.263042091166506
C3 C 0.758110793913927 0.698653677882849 0.177579853601647
C4 C 0.802534345070944 0.609638468307647 0.088092937646938
C5 C 0.694603712005439 0.515760709574963 0.087369248041507
C6 C 0.546036418474370 0.506428234435077 0.173783763028571
O1 O 0.359705269311753 0.595186863929648 0.350180736165817
O2 O 0.858756137293139 0.792267262951781 0.184125882485972
N1 N 1.119988757572119 0.814390213568519 0.008673869934896
C7 C 1.070011404807252 0.848598566436527 -0.096333544732921
C8 C 1.197691389116480 0.886908646512484 -0.181894796325455
C9 C 1.384804231691499 0.892272538168858 -0.157858888004990
C10 C 1.437010389887246 0.854958364782324 -0.049176582439190
C11 C 1.301457497039008 0.816091786690074 0.030997220048770
C12 C 1.527329495210890 0.943479917460581 -0.240372962001772
O3 O 1.674893410250576 0.968789288897998 -0.205096484569869
N2 N 1.489306559540150 0.963608655017923 -0.348660286862806
N3 N 0.167882910962034 0.407375218837488 0.372909400080360
C13 C 0.246493858023074 0.331011951480296 0.456167564913045
C14 C 0.153830554610903 0.243197355190792 0.515303410534739
C15 C -0.029912152895008 0.234528207138689 0.488699181493566
C16 C -0.110713410776377 0.312597411327371 0.400854564418473
C17 C -0.007528492015044 0.397419747393100 0.345403745666785
C18 C -0.140336457549921 0.145957648772847 0.553494871845254
O4 O -0.264602439545032 0.103219390691289 0.507638018484279
N4 N -0.099800268350705 0.114843426172565 0.659766694594917
H1 H 1.338860570476470 0.786658054016645 0.116311168353021
H2 H 0.918924142743100 0.614433563689685 0.020295887345515
H3 H 0.565038374744460 0.764004132161490 0.330248758968181
H4 H -0.254028090692386 0.309585987907213 0.377764893357687
H5 H 1.580322159152275 0.858825668223953 -0.026885734016258
H6 H 0.388105214611803 0.342146394797091 0.476922268470603
H7 H 0.464068604638547 0.432121831852339 0.172067971203101
H8 H 1.146795622548462 0.915904979817888 -0.264355107759371
H9 H 0.921058625432669 0.848595155561230 -0.111994872676248
H10 H 0.224756643973870 0.182704466625044 0.581241938832736
H11 H -0.067732550350923 0.460893521473463 0.277588271634036
H12 H 0.288278743206569 0.523458066962959 0.343877839485454
H13 H -0.180289408969989 0.058407231064947 0.708567877340780
H14 H -0.012232050513554 0.159103302469187 0.699474809283607
H15 H 1.381428253294928 0.932977291498970 -0.382607493006718
H16 H 0.726770617332565 0.448079378791701 0.017178581615894
H17 H 1.584584964415735 1.003739954862026 -0.403002011472799
H18 H 0.958348286467681 0.793307121290744 0.112793791408891
#END

data_BUFQAU_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 6.349414176205172
_cell_length_b 26.334024156651310
_cell_length_c 13.931973336609792
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.141061053781854
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.158556180450634 -0.023845041961333 0.172437967034250
C1 C -0.036326090984724 -0.037085735729969 0.132986237052184
H1 H -0.075183185038561 -0.077279237172848 0.133989953742185
C2 C -0.176362935183794 -0.000847920524074 0.091989854160334
H2 H -0.332616543842509 -0.012168305703814 0.059569483129392
C3 C -0.111884025019525 0.049896954714254 0.091477223888957
C4 C 0.089976632844921 0.062844287830220 0.135156327368094
H3 H 0.145721500704185 0.101935207481761 0.139550512281924
C5 C 0.222862675809658 0.024837071157544 0.175108973631182
H4 H 0.381874304421715 0.032289444372644 0.209369757702940
O1 O -0.456541786588730 0.078999342108516 0.029734872848400
N2 N -0.177780545895430 0.131777894606982 0.014795889561826
H5 H -0.280271128936750 0.159501721104696 -0.016561513134368
H6 H -0.018699664321295 0.137986244989985 0.020684107806421
C6 C -0.260913776636637 0.088775367237653 0.043129137750050
C7 C 0.736152138557621 -0.125223036190243 0.312699427983128
C8 C 0.672246578879558 -0.175887051631709 0.304454745282489
H7 H 0.515478217749990 -0.185484907903341 0.270464980692289
C9 C 0.812023498278792 -0.213801341628267 0.340291738379270
N3 N 0.739074826659185 -0.266664706737233 0.337064992819382
O2 O 0.872941842184130 -0.300535212454739 0.356989359170818
O3 O 0.547378279237880 -0.274407271394948 0.315616669098849
C10 C 1.015512175546601 -0.203536896903094 0.382490537375617
H8 H 1.123128800015769 -0.233511152956496 0.409744133714201
C11 C 1.072994844448979 -0.152690024793296 0.390806018297427
N4 N 1.282601546503712 -0.140731387787715 0.440189885664525
O4 O 1.407544610061702 -0.176495291106893 0.458506522148774
O5 O 1.323602061423219 -0.095851253140064 0.461745077069222
C12 C 0.937855874740673 -0.113442244148436 0.357315141073705
H9 H 0.986877309926383 -0.074014167082982 0.365705263944036
O6 O 0.652976406535694 -0.038019899034636 0.287228354349590
C13 C 0.586789976945988 -0.082818562736057 0.276914383154784
O7 O 0.402925839447823 -0.096452202527002 0.238488587227800
H10 H 0.271066534341609 -0.054521875908883 0.203598010651754
C14 C -0.932785879902579 0.318798614580555 -0.126353458398343
C15 C -0.861260479565835 0.369326131534893 -0.109834892798710
H11 H -0.700267113914344 0.375638875795393 -0.076732035799214
C16 C -0.995651695909741 0.410224999999468 -0.132875747972859
C17 C -1.204051554228918 0.401186610423053 -0.176461992735559
C18 C -1.274479150432507 0.351407397311606 -0.192884355409760
H12 H -1.434419227992595 0.345433142562130 -0.227189564238329
C19 C -1.142374281453789 0.310653733077238 -0.167459243459826
H13 H -1.202194173828125 0.272332583882105 -0.181098016564344
O8 O -0.946044637352222 0.460229966653538 -0.117526777386917
C20 C -0.746180604637407 0.471167252757615 -0.062394244110729
H14 H -0.739363960654450 0.512399661892409 -0.055612032781547
H15 H -0.739037064547608 0.453788517155805 0.009517433971908
H16 H -0.613524556402215 0.457452234899762 -0.099668703875720
O9 O -1.339902594005562 0.439261241063356 -0.203215760051081
H17 H -1.282985941818584 0.473989303740592 -0.190890948542853
C21 C -0.786830715864593 0.277714480526665 -0.100869420550091
H18 H -0.621400365956316 0.288462579518242 -0.082823670241735
C22 C -0.831711662021393 0.227457863578361 -0.094425772898939
H19 H -0.992626212733177 0.212702940106581 -0.106216027216246
O10 O -0.470629032850606 0.201690608239480 -0.060466678915967
C23 C -0.662517082975996 0.191353503216980 -0.065984649921104
O11 O -0.733634052336495 0.144589896499820 -0.045030191783383
H20 H -0.611306978270035 0.121012787727772 -0.018613266657849
#END

data_BUDZUV_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.108758329686200
_cell_length_b 8.733383083764339
_cell_length_c 16.786252975014886
_cell_angle_alpha 94.403333170663032
_cell_angle_beta 91.515193526082882
_cell_angle_gamma 95.226972232210386
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.680175237171441 0.825771808024660 0.434276247387459
C1 C 0.742167579253423 0.948090657169875 0.395157221526465
H1 H 0.745743113909847 0.928284056145006 0.330451759034951
C2 C 0.796214276775587 1.091965994390395 0.434320756992423
H2 H 0.847934641787811 1.187836302131990 0.400649846748796
C3 C 0.786532232099139 1.108607006872201 0.517532205800209
C4 C 0.727607861280936 0.979603988761506 0.558091645019876
H3 H 0.721716769891407 0.989706173489625 0.622902734362853
C5 C 0.673881062540064 0.840192828132587 0.514375735441227
H4 H 0.622398729398204 0.738145176638063 0.543611763234467
O1 O 0.912670826174906 1.250994257655904 0.635003900972277
C6 C 0.842586816647660 1.258055849224796 0.565788769590291
N2 N 0.816456353508430 1.390073400915868 0.534222974334809
H5 H 0.852015777083457 1.490713875733779 0.570022056045479
H6 H 0.749899513585661 1.395197727880844 0.479582875803637
C7 C 0.493859203317202 0.387621905687354 0.250726588186196
C8 C 0.498493357868474 0.227672602517678 0.242745002810203
H7 H 0.542620991665576 0.167369740241595 0.293217533961192
C9 C 0.448362622115174 0.147700372843175 0.169379885721102
O2 O 0.427716385064202 -0.086515283956518 0.092662145037575
N3 N 0.452392955677365 -0.020977362252604 0.160641882896816
C10 C 0.393518919100788 0.221252646440581 0.103206730618695
H8 H 0.359741417699680 0.157808930304423 0.045761584891476
O3 O 0.479006872888387 -0.087729204686637 0.222202869052703
C11 C 0.380595492111823 0.378959599046331 0.114446732332858
N4 N 0.303983432642903 0.457394027131983 0.047917424869799
O4 O 0.301440509948426 0.390831843251671 -0.020289798780084
C12 C 0.430949143925992 0.464546640680399 0.186491321853695
H9 H 0.421800795502651 0.588505816782478 0.192379596153222
O5 O 0.244253381722276 0.584219506822929 0.064688355796653
O6 O 0.613778348405480 0.405671106703299 0.385732927308716
C13 C 0.557520640072278 0.474804362420125 0.328858863615262
O7 O 0.547291465932035 0.622923575780887 0.328809691901107
H10 H 0.608226464285157 0.696683957662281 0.382025379496516
C14 C 1.027418071653887 0.736695981828544 0.784449487947668
C15 C 1.008586949940006 0.891879874271258 0.773176522851235
H11 H 0.957948874025271 0.921737934074069 0.715059453337141
C16 C 1.051698503318383 1.007474701822458 0.835084221914937
C17 C 1.111618843534660 0.962594553860290 0.909305460298783
H12 H 1.144202940519038 1.051192859485049 0.958188974497301
C18 C 1.129483864456788 0.808267624565673 0.921626120318473
H13 H 1.176648405613968 0.775942873005675 0.979659110630391
C19 C 1.088433756474325 0.694664565032994 0.859255301415137
H14 H 1.103067800970927 0.574281478516718 0.868228543224555
O8 O 0.914270629555823 0.648087438850612 0.651049805494792
C20 C 0.979381720272920 0.617617510049730 0.717075442963278
O9 O 1.012121716634760 0.477332699601900 0.734587575444194
H15 H 0.969160078148298 0.392609962005834 0.689022963692911
C21 C 1.036567145525513 1.174203745213239 0.822516272364944
H16 H 1.168478066602641 1.226735366131077 0.799283373439956
H17 H 0.922952478302233 1.187886598953992 0.779123966076911
H18 H 1.011379264967353 1.241020896269759 0.878440138242845
#END

data_VAKVIN_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 13.969618394358445
_cell_length_b 5.363821916303611
_cell_length_c 12.059371714329782
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.818203410878553
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.735814888774700 -0.130751678985912 0.681130239610335
C1 C 0.835636488490322 -0.167505293241035 0.701309655403394
C2 C 0.892485364415392 -0.352599088393588 0.776293563212672
C3 C 0.845176828958203 -0.507140074833665 0.834666729719675
C4 C 0.741163967098538 -0.468987393592291 0.813801283261809
C5 C 0.689811361732914 -0.280636661948207 0.735931392000624
C6 C 0.908747895780056 -0.711793486476186 0.911449284425693
O1 O 0.995789529591775 -0.753493563755312 0.907574930486963
N2 N 0.869889239759850 -0.845016813510411 0.979499315905751
O2 O 0.674787752777989 0.226538132866678 0.522688800533099
C7 C 0.587985764780277 0.356774773835544 0.512347540946590
C8 C 0.520928715818223 0.285446251504499 0.569906218943182
C9 C 0.565668521907182 0.572124975808409 0.442358588244978
H1 H 0.699225524168196 -0.582674514765688 0.855959239917566
H2 H 0.972578879358609 -0.378153326465515 0.788400885567937
H3 H 0.607951482472628 -0.251707796224194 0.714500774298601
H4 H 0.799969366069828 -0.810756341753677 0.985675996344694
H5 H 0.536143148291651 0.117543960982081 0.624087421740550
H6 H 0.618870066598471 0.630657797457324 0.399950762148573
H7 H 0.870820837761831 -0.046579982321713 0.654086013986125
H8 H 0.914201899394251 -0.991671820383673 1.025785597320592
H9 H 0.688903805443573 0.085214701390710 0.585089027900351
#END

data_AJAKIF_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.761112347897281
_cell_length_b 8.765536356225844
_cell_length_c 15.699909546396933
_cell_angle_alpha 94.197006351809122
_cell_angle_beta 98.639359816923417
_cell_angle_gamma 95.041171560232073
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.114976520832810 0.654709678394669 0.647736431893771
C1 C 0.026802133758155 0.518007556725544 0.653343551495805
H1 H -0.070950680089740 0.518534130657587 0.696211102747626
C2 C 0.058852071730695 0.384066429842134 0.608173328912419
H2 H -0.017402602233380 0.276526491145938 0.614556604508931
C3 C 0.188273665150295 0.392446438530184 0.555127134320674
C4 C 0.276719635674105 0.535925945736603 0.548454513862148
H3 H 0.377703994893795 0.547558242985828 0.507866086006650
C5 C 0.237462180040815 0.664637130814199 0.595980224803608
H4 H 0.305612764399914 0.777656029201032 0.593500828158335
O1 O 0.313297492167968 0.272713839358593 0.441327882609961
N2 N 0.191074405552309 0.115482357941029 0.530346128366370
H5 H 0.228898447282775 0.021329829890805 0.496632772855371
H6 H 0.138793346714702 0.099671258281093 0.585612320899912
C6 C 0.234674312907843 0.253426703849447 0.505165076563101
C7 C -0.061243762046099 1.065664093062159 0.820527137187643
C8 C -0.136544033488704 0.983050256615792 0.880798558397937
H7 H -0.142581270765506 0.858252117531542 0.876655482597980
O2 O -0.337651335482343 1.052782092120467 1.069106527456066
N3 N -0.280008207430055 0.978261755560599 1.011157713902046
C9 C -0.202117978453461 1.063773070403252 0.946697245106517
C10 C -0.195091620315380 1.222965948595081 0.955159161577059
H8 H -0.246410857642590 1.283196240678932 1.007181278955239
O3 O -0.281551107950902 0.836323399664236 1.004056880867828
O4 O -0.181337308518693 1.532507193160567 0.958456846913147
C11 C -0.117929546215109 1.301190696503653 0.894570115589292
N4 N -0.108055674819593 1.469834481276780 0.902266618194040
C12 C -0.051065595793075 1.226044239829420 0.827607695915987
H9 H 0.009685923906548 1.290456788693272 0.781586529232768
O5 O -0.026526730802426 1.540364233571911 0.852743446280694
O6 O 0.046286639811136 1.054778787267205 0.685707652500732
C13 C 0.008949899638217 0.983977553579481 0.747243806654923
O7 O 0.023697404855072 0.839432906420368 0.756884174118821
H10 H 0.071326452805366 0.770336958188588 0.702330788871877
C14 C 0.440519110158822 -0.207831424691082 0.310102715674084
C15 C 0.527213737604060 -0.170514328823952 0.241152434846872
H11 H 0.557843412465711 -0.050704430055820 0.230321752858287
C16 C 0.573215902393635 -0.286775842658911 0.186181202354087
H12 H 0.638336568335231 -0.256223939354636 0.132097434500631
C17 C 0.534027039378822 -0.442580473925999 0.197810124722641
C18 C 0.446270732217526 -0.478743525659271 0.266868799583078
H13 H 0.413062125740887 -0.598694990511795 0.277313534647616
C19 C 0.401474133270513 -0.363261802740828 0.322362876698528
H14 H 0.335348344611429 -0.391762560528566 0.376290225850828
O8 O 0.319049165807650 -0.122094749218235 0.434143208389578
C20 C 0.386406999859317 -0.088862299655735 0.370023913830625
O9 O 0.414174296992054 0.054316085859373 0.348547291014927
H15 H 0.369461492504660 0.134046558945945 0.390130792879093
C21 C 0.583367430294506 -0.567212740052858 0.137968807804289
H16 H 0.640262496570234 -0.518792813961703 0.084862405386158
H17 H 0.468790096668616 -0.647428075961517 0.109987638093749
H18 H 0.679654190994261 -0.635110881707295 0.172302809411056
#END

data_VETVUM_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 x,-y,z-1/2
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 18.606507279966213
_cell_length_b 14.801091878895379
_cell_length_c 18.499919009109085
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.123027321871845
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H 0.062621431394697 -0.047215039447641 0.096551791023718
H2 H 0.484692889880575 0.079698901839951 0.507608990127866
H3 H 0.003105935045047 0.043955475287848 0.070497619152258
H4 H 0.494159832677467 0.162180416431109 0.578064764336315
Cl1 Cl 0.391155541932168 0.382243056190458 0.123980364060645
Cl2 Cl 0.352789621553535 0.233619747811912 0.021025613153970
Cl3 Cl 0.446135755753704 0.199337749082410 0.160743689504844
C1 C 0.421156271671724 0.277831296343977 0.089672106670633
H5 H 0.469737651562450 0.294048398677876 0.066043123598130
F1 F 0.249437528525115 0.238621577296973 0.161292085986979
O1 O 0.468693632678259 0.282818398292141 0.591603633518309
N1 N 0.053764414713993 0.022799761558137 0.103409265527451
O2 O 0.553643740864696 -0.042463070822726 0.583730694877132
C2 C 0.235422117212086 0.118442383346427 0.331160595166646
H6 H 0.206429351928112 0.062428933547510 0.350958566108445
O3 O 0.434077816094481 0.409351417774537 0.526785722629087
N2 N 0.170290799620881 0.095027310945762 0.207054009861350
N3 N 0.296481166900973 0.149845296049052 0.455494146316125
C3 C 0.344872710147706 0.199131826262798 0.501778086894005
H7 H 0.350710145234144 0.178709049222070 0.559203636211687
O4 O 0.419128190719433 0.347999748963588 0.377313166868897
C4 C 0.384601430395316 0.270057188291736 0.480158429294837
C5 C 0.285431443911592 0.167992301460480 0.380770835510666
C6 C 0.379672381719338 0.290272616173034 0.403569375795467
C7 C 0.326792055390053 0.237605480992162 0.354887367146503
C8 C 0.257934317789834 0.075461999080104 0.486188818100274
H8 H 0.200184318874512 0.078234019454525 0.462047686323679
H9 H 0.261055723277492 0.090640525637992 0.544579851609683
C9 C 0.222902880516787 0.138414954346992 0.256076810072928
C10 C 0.432932695008004 0.323680373908172 0.537318531835168
C11 C 0.574255944655658 0.064061829910115 0.681300401263233
C12 C 0.113307217342757 0.076461410847480 0.079704633212782
H10 H 0.095735387178056 0.147178122557713 0.075899546500554
H11 H 0.120321154093005 0.051420610305286 0.025616762580811
C13 C 0.045345229550761 0.040646475265446 0.180582192541498
H12 H 0.007999643412720 -0.010916061399050 0.195039829497024
H13 H 0.020473024808819 0.107843814858870 0.181475007058534
C14 C 0.263780674654413 0.211145596589223 0.232934531207664
C15 C 0.117060880426360 0.036610757608901 0.233183187147300
H14 H 0.106725070916575 0.060586302982841 0.286613126848282
H15 H 0.136846753913120 -0.033777416730660 0.239297622921276
C16 C 0.314731054281346 0.257614519900024 0.279674421093262
H16 H 0.345503556760196 0.312020183057127 0.259677550838319
C17 C 0.543127778027363 0.036694983381864 0.604176564313671
N4 N 0.635863583633905 0.105683834065221 0.826618390381782
N5 N 0.506197150929592 0.098683712177537 0.560575561248058
C18 C 0.291333966581420 -0.016754134846318 0.476072885000805
H17 H 0.258712347864047 -0.069334312614363 0.497197008650306
H18 H 0.347144606941686 -0.020433952862692 0.505574874080566
H19 H 0.292936307927936 -0.031952797255989 0.418368236236072
C19 C 0.183141560549301 0.067465611712833 0.134030959388634
H20 H 0.202372832008289 -0.003325639733858 0.136394813355609
H21 H 0.225097581033769 0.109541810911103 0.116165563500344
C20 C 0.600408813195155 -0.003904415228800 0.731129217432215
H22 H 0.597391476317271 -0.074053333872692 0.713257690511308
C21 C 0.629914183584372 0.019965312780888 0.802443120917422
H23 H 0.649280359661149 -0.032279975872138 0.842433109168731
C22 C 0.579513256214411 0.153498487359136 0.706045364467059
H24 H 0.559760306887964 0.209768925227869 0.670482423034044
C23 C 0.610585846976367 0.170470801692467 0.778469915854490
H25 H 0.614584274145296 0.239465618345268 0.799387472690350
#END

data_BUDWEC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 22.238711705373291
_cell_length_b 5.139473887210261
_cell_length_c 20.586259832189217
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.178163326027573
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.391131872502502 0.922997584484221 0.320357287728470
C1 C 0.436546114206708 0.785591185616619 0.300118215257342
H1 H 0.449152661776932 0.844504951917499 0.252800100123965
C2 C 0.465102101033754 0.582812593062317 0.336596482856896
H2 H 0.501459374372127 0.475812595529042 0.317704049226199
C3 C 0.445800054958569 0.520736445865055 0.396821357380830
C4 C 0.398526228281213 0.665564211184852 0.417590116499004
H3 H 0.382998623245499 0.619799984842838 0.464276576156012
C5 C 0.372407033055216 0.864324993830083 0.378089756740378
H4 H 0.335411556333657 0.982151212866830 0.392251127791032
O1 O 0.446982074778537 0.253266989379813 0.490869240156231
N2 N 0.518348427507574 0.166544636705853 0.423704258762026
H5 H 0.540272593941487 0.208420978216185 0.383955070239971
H6 H 0.533434063122562 0.012395059465849 0.453826804472374
C6 C 0.471519547399392 0.302332192277529 0.440499981111944
C7 C 0.334504140134227 0.560920974061236 0.157021976654358
C8 C 0.283370339596077 0.684404217176327 0.176315702420588
H7 H 0.266619128398202 0.627424465799206 0.221613633593637
C9 C 0.254234856326139 0.880914829740608 0.137829934962476
H8 H 0.214973266335981 0.976143751657866 0.153901173160327
C10 C 0.275632645541625 0.954850582764144 0.079614826230043
H9 H 0.252721789666134 1.108381190895436 0.049521065672419
C11 C 0.326563764204622 0.832750292338039 0.060183129637337
H10 H 0.344105863738906 0.888146620893384 0.015133723150373
C12 C 0.356018923142183 0.637389104817081 0.098781465406696
H11 H 0.395838382776467 0.544592879501120 0.083388150987897
O2 O 0.339607030346430 0.289280087639923 0.249834961762390
H12 H 0.363196580679033 0.133998244757168 0.278167940027800
O3 O 0.413647972785321 0.245656460515377 0.185237413990484
C13 C 0.366063853267170 0.351279463552326 0.198124004368070
#END

data_VAKTOR_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y+1/2,z+1/2
3 -x,-y,-z
4 -x-1/2,y-1/2,-z-1/2
_cell_length_a 6.210131551592883
_cell_length_b 9.646846966591859
_cell_length_c 19.763128563197920
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.999096233812764
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.112275702885591 1.048182976720664 0.359982506183155
C1 C -0.204746049098237 0.928543160773075 0.378403226945544
C2 C -0.102522910463666 0.830851194684757 0.419574053474099
C3 C 0.105298870396367 0.859973410911884 0.443862245903859
C4 C 0.201769180192276 0.984752315725752 0.424992404518166
C5 C 0.088594670558237 1.074957093320858 0.382723324305273
C6 C 0.232560103665493 0.762366844399805 0.487653154061050
O1 O 0.432854033545920 0.781695103254971 0.494053873915813
N2 N 0.131968721224142 0.657568526923691 0.517552083491938
C7 C 0.743811053264253 0.458952133107173 0.649354733591017
C8 C 0.946219591088496 0.514573986012829 0.667000129556625
C9 C 1.075716579450080 0.453683910910042 0.716455543938641
C10 C 1.005433333045493 0.333194884799055 0.749817609123481
C11 C 0.805612640976722 0.274304229038581 0.730946177610412
C12 C 0.676479059107154 0.337609235544367 0.682260484706275
C13 C 0.599466903646543 0.524961795901924 0.599176542988152
O2 O 0.414237084241916 0.482355277317653 0.586584599134667
O3 O 0.682888016380572 0.635595232198013 0.567907067782626
O4 O 1.121948534678870 0.271920647005688 0.799567598690154
H1 H -0.367746402027676 0.910461502870231 0.359119421501362
H2 H -0.186219997124996 0.734489242737128 0.430433483048180
H3 H 0.362232774559530 1.011150857532264 0.443698617412821
H4 H 0.160110855291991 1.172522170425764 0.367091721416833
H5 H 0.225829732812961 0.588298321858237 0.545472136858737
H6 H -0.031535550509726 0.650725900412424 0.519615428472295
H7 H 1.003253351558251 0.607742288920344 0.642162644144659
H8 H 1.232063604286047 0.498788875209639 0.728822058845968
H9 H 0.753983063310046 0.179867250602529 0.756013373162075
H10 H 0.519195468529256 0.294998540616661 0.668938885659916
H11 H 0.568449744062034 0.686177884419094 0.537569204988014
H12 H 1.237021421961930 0.338968041118805 0.818659920741840
#END

data_ASAXUN_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 22.164681869169925
_cell_length_b 5.216717751644711
_cell_length_c 20.936350068220818
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.891605873409588
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.391539440027493 0.398726233174718 0.322086856517949
C1 C 0.437212304300196 0.261748814114211 0.302088432427767
H1 H 0.450482878419451 0.317763615643515 0.255379062014617
C2 C 0.465166558367562 0.062925539572085 0.338113647002502
H2 H 0.501644015169231 -0.044316835274242 0.319330362848993
C3 C 0.445087465032386 0.005167557028949 0.397676726522563
C4 C 0.397473258036314 0.149176866182310 0.418126472940576
H3 H 0.380840346102004 0.106607214759594 0.463994160829182
C5 C 0.371816205806686 0.343394819087806 0.379012407942564
H4 H 0.334245165880343 0.458347854780984 0.392876032824813
O1 O 0.446687606193277 -0.249253090804445 0.491851872519725
N2 N 0.516775423578473 -0.345951517212098 0.423364348793622
H5 H 0.532145992658013 -0.495331000329076 0.453377244991053
H6 H 0.537780241190148 -0.311605986044646 0.382746884396112
C6 C 0.470588899092946 -0.207580852763014 0.440982399318962
C7 C 0.337187334721147 1.026155987116105 0.162001109154964
C8 C 0.359148591241186 1.106877802610414 0.104838358075573
H7 H 0.399349990435405 1.018677985694908 0.088685895061427
C9 C 0.329897970798128 1.299810278110859 0.067711925724845
H8 H 0.346955451776760 1.362160600735470 0.023394858858638
F1 F 0.249607257103280 1.600560206329532 0.053154434980056
C10 C 0.278620922193486 1.410656316990107 0.088997521158636
C11 C 0.255526455147114 1.336808582810404 0.145405389602404
H9 H 0.215434298739376 1.428972752962369 0.160684753245121
C12 C 0.285182284501331 1.142920952144020 0.181781945690020
H10 H 0.267735235695603 1.082376193411868 0.226004451309633
O2 O 0.341974829067371 0.756839119682980 0.252540372643282
H11 H 0.365179890742064 0.603012887726544 0.280642815508621
C13 C 0.368751052939651 0.819366209336876 0.201356128630088
O3 O 0.416501989698170 0.715995495242667 0.187576930028919
#END

data_ISIJIE_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.002222159280482
_cell_length_b 9.537876835668111
_cell_length_c 10.096935987106379
_cell_angle_alpha 87.031097724506012
_cell_angle_beta 67.389466152228053
_cell_angle_gamma 65.393040140507608
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.759594762255989 1.001514023156566 0.709671851251004
H1 H 0.676988281500882 1.104425965662641 0.790035426959913
C2 C 0.684434457937374 0.939418258592552 0.646082837675857
H2 H 0.540412999997718 0.992785790915958 0.679792216355489
C3 C 0.797293834804545 0.808840158864247 0.541557057889886
C4 C 0.980546967352086 0.746617555319643 0.506021198583548
H3 H 1.071678169180688 0.645909109051267 0.424552784644216
C5 C 1.044014803422437 0.815136316885581 0.576631147294087
H4 H 1.185683755732732 0.768140341049584 0.552108707605523
C6 C 0.730880013974719 0.732033224853754 0.466057821398624
N1 N 0.935454546972181 0.940584138779762 0.676768926967249
N2 N 0.555788609658522 0.780865836434565 0.507190721300708
H5 H 0.514934354391839 0.725404873260121 0.452414054437482
H6 H 0.461130633833231 0.866426489044891 0.591017708381967
O1 O 0.844153312649608 0.622133172537766 0.365696636723131
C7 C 0.601826085842311 0.492364861839655 0.261270306256595
C8 C 0.588626938165082 0.380853452004201 0.170842071862343
H7 H 0.647811783177138 0.264307017125533 0.201392868731840
H8 H 0.681532837117899 0.372512191050010 0.058788441748779
C9 C 0.404600367085670 0.417212881798186 0.176450057721708
H9 H 0.341815244404834 0.536722513277137 0.153364498324753
H10 H 0.316256221122650 0.412605678850426 0.286149866715526
C10 C 0.419999830430259 0.300605796140909 0.067828989336610
H11 H 0.507944753793739 0.308813516422087 -0.041113171461248
H12 H 0.489529003187850 0.182083914019936 0.090423232868552
C11 C 0.244070173330197 0.319678307560139 0.065573864320539
H13 H 0.172551151955320 0.437917939955193 0.043880049001937
H14 H 0.156338890773538 0.308863606990456 0.173060852318397
C12 C 0.272877077982022 0.200905393953852 -0.048656382026247
H15 H 0.355033045408663 0.217225502440680 -0.156105763803370
H16 H 0.349705574609147 0.082722440756122 -0.030087215543890
C13 C 0.099540898354364 0.212587626502106 -0.049454917508114
H17 H 0.013417161551133 0.198441305755465 0.056979091571843
H18 H 0.021775231237710 0.329430707363798 -0.069735824879948
C14 C 0.119962064861203 0.098976895562158 -0.160813271209162
O2 O 0.769034820690056 0.449683761984302 0.244575765591248
H19 H 0.785586101219793 0.527433089868750 0.299952988463836
O3 O 0.473578487606657 0.610365848037734 0.340488500540167
O4 O -0.034807136893338 0.108512899139850 -0.150876061474257
H20 H -0.022413894495157 0.030802762290789 -0.230079153575949
O5 O 0.265631546770013 0.006804153977666 -0.252692535337040
#END

data_HANBOO_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.975669138461592
_cell_length_b 11.757818005125408
_cell_length_c 12.540945107724642
_cell_angle_alpha 102.310561953987317
_cell_angle_beta 90.270652290214812
_cell_angle_gamma 101.535659021462806
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.040357635263055 -0.139161556089496 0.518408024215571
C1 C 0.101607688108124 -0.141595645645758 0.423046243287432
H1 H 0.052300461484535 -0.208496124652275 0.352645610647435
C2 C 0.221736705157619 -0.062390839737256 0.412792304309182
H2 H 0.268172435125403 -0.065580438961224 0.334400847542978
C3 C 0.281945693466435 0.022575630219175 0.504786195405206
C4 C 0.218205038216748 0.024480414044853 0.604131689441018
H3 H 0.259846839545630 0.087853698106203 0.679108893996190
C5 C 0.097327100013171 -0.057505003291301 0.607103613305764
H4 H 0.042422600852569 -0.058746509798632 0.681942696858273
C6 C 0.410666236552434 0.108503646374980 0.491337578846625
O1 O 0.456312277574468 0.103183892639246 0.396719969455086
N2 N 0.471479544729682 0.187243829608680 0.578700482618107
H5 H 0.555923646361328 0.249191212514787 0.565915524792685
H6 H 0.437724655689084 0.191337990515769 0.656463628141640
N3 N 0.608308422682412 1.138432494090516 -0.014311830668832
C7 C 0.666392218877463 1.136890103603872 0.082043430493557
H7 H 0.646351071197481 1.201522195104693 0.153063258552470
C8 C 0.748157881074593 1.056842510287853 0.092322412520553
H8 H 0.792689274730600 1.056989713265463 0.171482895915988
C9 C 0.772328261175354 0.975577125433074 -0.000702465217702
C10 C 0.712114910591617 0.977792322038325 -0.101078744360168
H9 H 0.727165823540690 0.917455145976838 -0.176878159853686
C11 C 0.630206952500626 1.060055207506306 -0.104001764873848
H10 H 0.579014956953263 1.064329746457162 -0.179611073873611
C12 C 0.861291291319542 0.889891953155203 0.012448510582976
O2 O 0.908620194925826 0.893547353337579 0.107248197292704
N4 N 0.887060196144157 0.813476848168689 -0.075580636528461
H11 H 0.947584698394577 0.754777838101883 -0.063718390711667
H12 H 0.850971181755026 0.810045550993667 -0.153375838159215
C13 C 0.735668410366342 0.323786492180592 0.428623997470723
O3 O 0.686826982999391 0.349476588893085 0.519346386917458
O4 O 0.679959830439684 0.229659328518584 0.351702317256430
H13 H 0.590093029909814 0.181851735645167 0.376695246407935
C14 C 0.865357104543158 0.399819421537934 0.400368885633274
H14 H 0.848297715887650 0.491512549803599 0.418256949292407
H15 H 0.943582732768402 0.399033027167669 0.462130109787309
C15 C 0.915195360018396 0.364917529960091 0.285861355666207
H16 H 0.934822198477348 0.274585623732107 0.269469989164172
H17 H 1.011447769714666 0.425401546126080 0.276749391774093
H18 H 0.841673357892126 0.369168755459650 0.222444767466107
C16 C 1.093262478512532 0.678143794372620 0.073976949944018
O5 O 1.045123023589946 0.660830881801062 -0.020922865435625
O6 O 1.069144302879302 0.764093869364826 0.154452447985613
H19 H 1.004413873860858 0.813214045817488 0.128109481883554
C17 C 1.183458540698851 0.600175736377450 0.104421386736556
H20 H 1.120504720271511 0.509422764943826 0.084506731064910
H21 H 1.264770074859843 0.600283881808087 0.045564213039798
C18 C 1.243432937890097 0.632012730930435 0.221302346529176
H22 H 1.305007408857041 0.722666102542219 0.241905890509187
H23 H 1.310233508493539 0.571383638423401 0.232254989255206
H24 H 1.163898789923108 0.625018700706512 0.280844687237883
C19 C 0.592560524224636 0.714297880911433 0.118240439300240
O7 O 0.578072945575552 0.793661598853319 0.197763467503667
O8 O 0.536251400676221 0.704036591428758 0.020219743679937
H25 H 0.477774474365045 0.772513275778465 0.021005046147310
C20 C 0.675522347082997 0.621065500573076 0.123511339386529
H26 H 0.750638671910235 0.625764888927856 0.059860256925211
H27 H 0.606313902312614 0.533624599743763 0.096582558334472
C21 C 0.745657776551370 0.633528548546209 0.234662685194597
H28 H 0.813816480784642 0.720917101729854 0.260796526417953
H29 H 0.807855819640663 0.565840609102732 0.230718294834851
H30 H 0.671956973740342 0.623495390560517 0.298266116107052
C22 C 0.766699753928977 0.718140370222757 -0.378360870449992
O9 O 0.823288997292050 0.795558526684502 -0.298723055533363
O10 O 0.816057579042674 0.707781561462424 -0.476929277602859
H31 H 0.908567060642220 0.773528668567694 -0.475475324910558
C23 C 0.637749251719290 0.627794810232241 -0.372836989412902
H32 H 0.662896030840272 0.539297466629903 -0.399296922027949
H33 H 0.564842917974792 0.633323058954104 -0.436699130332228
C24 C 0.575490374800676 0.642547882568879 -0.261382426625913
H34 H 0.644657887115369 0.631664975299647 -0.197824478407497
H35 H 0.480194786652957 0.576333959812290 -0.264247829465323
H36 H 0.551146285825366 0.730867622799260 -0.235448387350637
#END

data_ISIJEA_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
_cell_length_a 8.161368953546472
_cell_length_b 5.097293069381438
_cell_length_c 33.696980377201250
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.799997140033511
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.769738826481848 0.105516111104141 0.558140224891175
H1 H 0.753007770046857 0.213856798835577 0.585261019346767
C2 C 0.692405933082348 0.185134516678644 0.521431088185352
H2 H 0.614006527264721 0.358068057030782 0.519384030720137
C3 C 0.715283588873357 0.038106078549430 0.487410797759481
C4 C 0.813384312464240 -0.186646384417439 0.491834796296006
H3 H 0.833129773237578 -0.311346774526144 0.466616676265523
C5 C 0.886717407239274 -0.251269990300368 0.529526588896662
H4 H 0.965270575354434 -0.422481383559603 0.534929201336427
C6 C 0.632502371422650 0.125684837822964 0.447877649825545
N1 N 0.865993451885679 -0.108211278006017 0.562034917603845
N2 N 0.657413756147345 -0.009389752049071 0.415377572403815
H5 H 0.593998373559250 0.049655303652557 0.388732172366108
H6 H 0.735786449133614 -0.167668367975388 0.414806990087029
O1 O 0.540155336507848 0.325664920147429 0.447040181225954
C7 C 0.407084690218932 0.399888438730230 0.348834845078624
C8 C 0.325617674666302 0.554310825953911 0.314058808193313
H7 H 0.408171323367960 0.721092715048105 0.309725491150150
H8 H 0.213797492326194 0.645000482689741 0.323487873157951
C9 C 0.289134629614858 0.398322274092656 0.275602874671204
H9 H 0.190097457012808 0.256281407801766 0.279197970214750
H10 H 0.397635990366268 0.280718844284359 0.270264615788256
C10 C 0.241204863301135 0.575513560718480 0.239692481027304
H11 H 0.346133223738412 0.704300031190827 0.235002283849495
H12 H 0.140785618251234 0.708373167561479 0.246292225140307
C11 C 0.188557443843426 0.423246014220021 0.201431993888587
H13 H 0.283337465628140 0.277732539842639 0.196044763991555
H14 H 0.075402356987192 0.312535061141113 0.204912808628449
C12 C 0.160503081272189 0.604052457979682 0.165178183603604
H15 H 0.072041635016588 0.760515474470865 0.170718896108319
H16 H 0.274425353287228 0.706981260490116 0.159878683050198
C13 C 0.093440856823761 0.475483974522388 0.126435638616673
O2 O 0.402510746381131 0.523470829667447 0.383292847139203
H17 H 0.463685452109251 0.424786606195393 0.407764505388810
O3 O 0.475533448204151 0.185214406963593 0.345310812459068
O4 O -0.004132797813108 0.273526339285568 0.130026173819710
H18 H -0.055889676366124 0.201567118948487 0.100721639367744
O5 O 0.125428361844653 0.562939113697364 0.093544218146660
#END

data_JAWWAG_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 3.848903097094377
_cell_length_b 10.574244169642204
_cell_length_c 10.715158435741055
_cell_angle_alpha 85.719696370285632
_cell_angle_beta 85.187585858123583
_cell_angle_gamma 85.355476895940882
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.303349479124223 0.869165476119305 0.118225621081319
H1 H 0.589104147271834 0.858401455703501 0.105137367998635
H2 H 0.213576102493514 0.969478994240974 0.103075496451247
H3 H 0.205808159321021 0.812811232908234 0.048141632935096
C2 C 0.185839492329336 0.815464219951244 0.247498238882693
O1 O -0.018076529289425 0.894699085338002 0.315935167737661
H4 H -0.110115414906663 0.849162607830420 0.406559925272694
O2 O 0.271942557314143 0.704375658117892 0.285548303367556
N1 N 0.737269053249311 0.790753234683213 0.525466214706739
C3 C 0.583055281585111 0.854356577783255 0.621713880456563
H5 H 0.589315148947613 0.957259514022780 0.613188977921604
C4 C 0.425096258159807 0.792899262997891 0.728114652966470
H6 H 0.296914972455913 0.846827255652188 0.803601754158884
C5 C 0.430240231798393 0.660321730805806 0.736993517963051
C6 C 0.594140581544849 0.594729873823715 0.636854387553803
H7 H 0.608515674906708 0.491582650459004 0.638087886948922
C7 C 0.741383610785093 0.663450550483504 0.532992051467173
H8 H 0.869287220867448 0.617842797022787 0.451753865765497
C8 C 0.250947963289848 0.595044645614245 0.851628511474753
O3 O 0.058029543959878 0.661333762031274 0.926253075621683
N2 N 0.300246915965530 0.468783177903979 0.867278896165313
H9 H 0.171644840988669 0.422282991682565 0.944131552327731
H10 H 0.464246433298370 0.413872518292186 0.808796000315410
#END

data_ROLFOO_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 x,-y,z-1/2
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 31.377542684830466
_cell_length_b 5.374344186484869
_cell_length_c 20.549501207019230
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 127.879418582499426
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.616600399066823 -0.266239741541581 0.899555475491897
C2 C 0.649172458775667 -0.426756893516460 0.977389541368604
H1 H 0.619457461830701 -0.513916752778481 0.982142422978863
C3 C 0.681143925216371 -0.628169144567636 0.971776050542256
H3 H 0.653732063324071 -0.754737523902127 0.920651637295877
H4 H 0.704914327222600 -0.737910639464097 1.028585200782214
H5 H 0.708333628756497 -0.548040682842984 0.960882552567107
C5 C 0.683894190804280 -0.252141763180786 1.051199800274728
C6 C 0.740053418379506 -0.242523859550567 1.097091205516830
H9 H 0.760578494672203 -0.361920696017975 1.081514461800656
C7 C 0.770719845277749 -0.077375587318585 1.163132054092065
H10 H 0.814280848012766 -0.071833646565594 1.197008704306390
C8 C 0.745854337290594 0.081802323112321 1.184243895707637
H11 H 0.769510846427379 0.211392679664760 1.235495242889186
C9 C 0.689747715253985 0.074810607900511 1.138421616197121
H12 H 0.669458730960697 0.201703049551290 1.152729683800282
C10 C 0.659238666815125 -0.091249578513624 1.072898832509226
H13 H 0.615547196449736 -0.092698436306052 1.037381710286431
O1 O 0.641623155851738 -0.217076818789290 0.868105408749685
H14 H 0.619468386786629 -0.085074097803547 0.817316742826877
O2 O 0.570800644846793 -0.184596359404601 0.869713877391787
C11 C 0.549961415797052 0.500171962473930 0.640708020488548
C12 C 0.532548702678020 0.448136297667928 0.687720363687568
H15 H 0.501558348702982 0.558978888632412 0.682589994045681
C13 C 0.556028924798457 0.250400012400743 0.742874342756797
H16 H 0.544279188781601 0.198627560906130 0.781134425588338
C14 C 0.612062384097089 0.158635778702366 0.708651398122920
H17 H 0.643929780439443 0.039734479301100 0.719361350153876
C15 C 0.590532475954091 0.351614183936560 0.651839908126433
H18 H 0.604743404584876 0.389153431068331 0.616106831841245
C16 C 0.528497504231794 0.711064817905615 0.579800217205978
N1 N 0.488542274745889 0.849584193533012 0.566562110966106
H19 H 0.474743772731304 0.998717868227427 0.526115548758244
H20 H 0.469985182072906 0.814856735680774 0.592954758194269
N2 N 0.594967801401745 0.108708329914163 0.753172680233860
O3 O 0.549647016931244 0.750634919354995 0.545009688175213
#END

data_EWAQID_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 x,-y,z-1/2
7 -x-1/2,-y-1/2,-z
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 33.232378634724476
_cell_length_b 7.287290221245136
_cell_length_c 15.233247544755200
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.373789405344766
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.129284810752698 -0.008121041432600 -0.028933109145805
O2 O 0.030057408451208 0.442376587692805 -0.132676711666994
C1 C 0.036198556330838 0.141939612867577 0.060658644812607
C2 C 0.072249019053432 0.048179288229629 0.051174233911371
C3 C 0.094083478294189 0.086204434470983 -0.020820833742302
C4 C 0.080505879899315 0.217994204790607 -0.083248405707372
C5 C 0.044336953467799 0.311703580716903 -0.073787469284018
C6 C 0.022214577913050 0.272684362257493 -0.002203556758639
C7 C 0.012720397957016 0.105380848297422 0.138473456488040
O3 O 0.271057980211340 0.804036202790850 0.122838768172718
N1 N 0.163741324140349 0.922988196151769 0.325900868601647
N2 N 0.234586232969161 1.033977213358998 0.051222529185169
C8 C 0.200236273954812 0.843064439473901 0.335956388835174
C9 C 0.225655758465901 0.834907580650635 0.268820738723047
C10 C 0.212901313540529 0.913327751311015 0.187319516195332
C11 C 0.174311420633463 0.991277665982175 0.175675455697121
C12 C 0.150908585357755 0.993041045754666 0.246788097855903
C13 C 0.241695969971408 0.912610662165539 0.117006416464257
O4 O 0.198540580414393 0.393356914557854 0.055598543419230
N3 N 0.083078574213436 0.506431249482221 0.241507710677821
N4 N 0.168355065548310 0.648003305260706 -0.007734541721813
C14 C 0.121867183500341 0.459992561029271 0.263853425145728
C15 C 0.150928745628043 0.457577034337557 0.203937467719665
C16 C 0.139758778704937 0.510268163888373 0.116708974590909
C17 C 0.099524689302599 0.559161805506948 0.093374518680259
C18 C 0.072169012072259 0.553218453643440 0.157371567954947
C19 C 0.171025576517772 0.513074951168216 0.051742206117343
H1 H 0.083116663420546 -0.056543367307834 0.098541856003950
H2 H 0.097662420626556 0.245988634987977 -0.139012865927828
H3 H -0.005731535648168 0.346102425439168 0.005287167216089
H4 H 0.141431419040348 0.031444222825428 -0.085677817513912
H5 H 0.049412896372386 0.461780594430857 -0.179539063862834
H6 H -0.018942988565547 0.072792202843152 0.117196898672373
H7 H 0.025514270692979 -0.009471952949451 0.178356712624477
H8 H 0.012631624253951 0.227317066363223 0.180815478489216
H9 H 0.209062637684575 0.783572960835897 0.400367879583470
H10 H 0.255277727937658 0.771350977420530 0.279218977728017
H11 H 0.120805597392484 1.053841532181635 0.240457800853900
H12 H 0.162083144285496 1.047885656162324 0.112645431127356
H13 H 0.214156748155961 1.137998531015559 0.054932993000247
H14 H 0.255718065919949 1.046314208680222 0.006185235505198
H15 H 0.129841725782702 0.424594716258638 0.332889622524566
H16 H 0.181834028868131 0.417500053209483 0.225092410297510
H17 H 0.088987109448762 0.597559043253620 0.026126562252966
H18 H 0.040293722245644 0.585656928838083 0.141374127672663
H19 H 0.148669526581468 0.755921073321563 -0.004487872333391
H20 H 0.190931960002060 0.662884387537066 -0.050091259432014
#END

data_LUNMAI_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.400307952737704
_cell_length_b 10.740716185156264
_cell_length_c 15.337796211621558
_cell_angle_alpha 75.041984356730012
_cell_angle_beta 81.028036798496970
_cell_angle_gamma 82.274687576997223
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.163450036627735 0.162153548268743 0.369749495948860
C1 C 1.240850248252261 0.228095022252962 0.291653541116123
H1 H 1.352463832472701 0.177805270311562 0.265706807022405
C2 C 1.182204844383480 0.350873659282071 0.245638375095865
H2 H 1.249800730757250 0.399098956416659 0.182241557380680
C3 C 1.037242960796320 0.408816286843377 0.282656558312526
C4 C 0.959077137274886 0.340778537121697 0.364892473671405
H3 H 0.848082553956247 0.384834647580283 0.396063706970081
C5 C 1.024459758248613 0.217597447449072 0.405730626170673
H4 H 0.963276026737180 0.160566887525391 0.468306223412904
O1 O 0.864437366744436 0.602474047192087 0.288176630101448
N2 N 1.004219956537098 0.588080349438325 0.150317151062982
H5 H 1.073817165153476 0.533569335028257 0.109245311089789
H6 H 0.951519923452463 0.678439055467283 0.119178828072619
C6 C 0.962198417158035 0.541521675580398 0.239463172577416
N3 N 0.529062390606358 0.261464748077776 -0.020859480005592
C7 C 0.447710421541903 0.188217076198845 0.052481755476503
H7 H 0.326812410441847 0.229931676369969 0.073628043367531
C8 C 0.512737815542797 0.067350394635224 0.098282213947768
H8 H 0.441758157735750 0.012728941710721 0.157804260114845
C9 C 0.668252330745224 0.019542920692346 0.066620545917058
C10 C 0.752365330383606 0.096323723503069 -0.009803153863871
H9 H 0.874891640662305 0.064098964674813 -0.035332871945584
C11 C 0.679014432192334 0.216434184933994 -0.050967202721977
H10 H 0.742401639187932 0.280086794729197 -0.109466370479532
O2 O 0.865938539705370 -0.161550115388172 0.064989994843619
N4 N 0.691235219424290 -0.166400208627928 0.195470163077672
H11 H 0.752263439875363 -0.251767072485929 0.228353132747831
H12 H 0.601633209198104 -0.121115745483732 0.233932792146934
C12 C 0.749032153217119 -0.110741082675439 0.110211347046642
C13 C 0.165392020402036 0.850558480212403 -0.218589766342951
C14 C 0.018165067504914 0.911803350840002 -0.184718914625781
H13 H -0.042667647528456 0.869207356461012 -0.117505550919552
C15 C -0.048848320472690 1.027438994237486 -0.236335607319871
H14 H -0.163732795461176 1.072984786725388 -0.210161241280082
C16 C 0.028976479332117 1.084649958568870 -0.322056105341509
H15 H -0.024598918802616 1.174746940831277 -0.362389949277933
C17 C 0.175683993456087 1.026342357555199 -0.355798139533212
H16 H 0.237649395440950 1.070204287091069 -0.422203456762885
C18 C 0.243256312212296 0.910703317061676 -0.304206711609695
H17 H 0.358564102088175 0.865481400041191 -0.330225017511214
C19 C 0.239589594724503 0.727097207862203 -0.169941217417306
H18 H 0.357892384287523 0.693918755308768 -0.201520154997965
C20 C 0.177252628755248 0.649110828148787 -0.091685303609090
H19 H 0.059213271207925 0.673330421120452 -0.055995480652306
C21 C 0.262027353571075 0.524525055784306 -0.049029376657973
O3 O 0.396800344336943 0.486997385530623 -0.096636271209915
H20 H 0.449387467447732 0.394060478135246 -0.062467086490318
O4 O 0.208087075643965 0.459114187736114 0.027267239962286
C22 C 1.567514155154865 -0.406134206166808 0.571986440726812
C23 C 1.719460102800324 -0.456529175934833 0.535167292025392
H21 H 1.772943980778030 -0.409923268854115 0.467034814488542
C24 C 1.802076932822565 -0.565340754869477 0.585681678162335
H22 H 1.921342258615164 -0.601532396326607 0.557724890331919
C25 C 1.734168114740340 -0.627526149137892 0.672666839759145
H23 H 1.800207664727931 -0.712010631429136 0.712069551227821
C26 C 1.582641292596077 -0.580492879764046 0.709137813669518
H24 H 1.527340269755768 -0.628666392637425 0.776165520941646
C27 C 1.501189816662836 -0.469822918297341 0.659594932804690
H25 H 1.383361603458829 -0.432940633111757 0.688775923992558
C28 C 1.476521817305869 -0.290766822289496 0.523599159742277
H26 H 1.372960657745593 -0.250815169036338 0.563893649808386
C29 C 1.505556726093634 -0.229534605127174 0.434994090361966
H27 H 1.603327877806331 -0.265665047472098 0.389644945869209
O5 O 1.290361090516868 -0.064407425985074 0.446462227846941
H28 H 1.235800579947522 0.028589159600964 0.411414138502014
C30 C 1.407863763072569 -0.112050387560772 0.392252419625136
O6 O 1.436591824248647 -0.059841430804087 0.309341460446998
#END

data_ULAXEK_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 13.531352742772603
_cell_length_b 9.541823507873573
_cell_length_c 9.930250755773933
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.283075348813270
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.534711691233295 0.255629887786481 0.378631315959099
C1 C 0.587752954687673 0.368502074022795 0.350464591548278
C2 C 0.658894652450821 0.363386563103983 0.261275532568191
C3 C 0.676603735654336 0.235729278432002 0.199774622796267
C4 C 0.622399229404067 0.118076267914490 0.231228170596315
C5 C 0.551859613782791 0.132657051932613 0.320372108318256
C6 C 0.753351296067147 0.218901805031839 0.104592618124769
O1 O 0.785625943923453 0.097357475999876 0.086105275752104
N2 N 0.784089592544080 0.332563987678711 0.044021012186063
O2 O 0.325465559200513 0.094520317184283 0.467681635843751
O3 O 0.400522320543844 0.297718421477594 0.535991433277968
O4 O -0.062573189019229 0.262369682729625 0.886725846266906
O5 O -0.103057712677088 0.033847444495408 0.904029777683977
C7 C 0.328890070013805 0.202902926961777 0.537268571130135
C8 C 0.254521486170782 0.241957891641138 0.631743415354405
C9 C 0.168482451356188 0.140365842941549 0.639188674154854
C10 C 0.101288177751779 0.191070770402880 0.742016502814087
C11 C 0.016243211373995 0.089676262123036 0.756448332809621
C12 C -0.052369119903146 0.137997781615658 0.855281317015807
H1 H 0.635947434793727 0.017449201799840 0.185497439686361
H2 H 0.124540034036745 0.130074972741055 0.538565693569797
H3 H 0.573678928912995 0.466102245340341 0.401748186140274
H4 H 0.197297156411969 0.035748211398119 0.669002380670992
H5 H 0.839047524762395 0.318102375063479 -0.018510246957858
H6 H 0.699770191201351 0.457761515989312 0.242243883854706
H7 H 0.506954376212542 0.044849620098060 0.347444769789544
H8 H 0.044187795737809 -0.015262383854165 0.785664291826706
H9 H 0.296870811910183 0.257932496934509 0.732912971890472
H10 H -0.030274127960409 0.075917294038131 0.657892505652468
H11 H 0.225936964495196 0.346615054397865 0.601174642644246
H12 H 0.071438946572978 0.295011147047522 0.712387253558011
H13 H 0.749906724440353 0.428629250187989 0.046732272393745
H14 H 0.146208536949155 0.204032878923996 0.841626550651259
H15 H -0.146349520787632 0.069607630493177 0.975432830699863
H16 H 0.454331701658872 0.270627260375815 0.469495346401896
#END

data_ISIJAW_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
_cell_length_a 8.214123436231265
_cell_length_b 5.042592316599253
_cell_length_c 38.760984743349859
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.035207944816236
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.617124192441529 0.251041360082724 0.974312496452050
H1 H 0.538225491696611 0.079984712667640 0.969496469404065
C2 C 0.684930213870201 0.314655622904058 1.007070055808340
H2 H 0.660214071490880 0.189240300945029 1.028874344368695
C3 C 0.783840165428955 0.539425497292924 1.011086477552038
C4 C 0.812947266443408 0.687549280885077 0.981663724299064
H3 H 0.891946939212595 0.860688497541816 0.983516250876406
C5 C 0.740913923240802 0.608888620841171 0.949738081799791
H4 H 0.762367485973749 0.718097063375148 0.926269444573022
C6 C 0.860666312660265 0.625668309154038 1.045504281280110
N1 N 0.643895804792482 0.395115479072159 0.946195044266713
N2 N 0.830820503684428 0.487690982958462 1.073500119863459
H5 H 0.889407311479078 0.546410567968685 1.096759405956180
H6 H 0.751998452695356 0.328670274013191 1.073804191723881
O1 O 0.952911066243654 0.827177037165664 1.046541972915806
C7 C 0.071691619315492 0.106850785684263 0.631991664807817
C8 C 0.151391692265667 -0.043326120453980 0.662337507771036
H7 H 0.267936433417794 -0.122256240335209 0.654541890191397
H8 H 0.075017163649078 -0.220244497876168 0.665695684990898
C9 C 0.174027021276218 0.115784757757271 0.695759347186695
H9 H 0.060093900365820 0.221063088305610 0.700134371302932
H10 H 0.266323341227774 0.271110715471831 0.692886103120752
C10 C 0.223618090658226 -0.058752338395945 0.726995467912904
H11 H 0.331427845831531 -0.178244966871327 0.721654639541589
H12 H 0.125352623509658 -0.202896123485463 0.730699196133310
C11 C 0.260414649329092 0.097818263309597 0.760398660263531
H13 H 0.367061790667759 0.226657556878068 0.757532963949589
H14 H 0.158050938370354 0.232923841907078 0.764513510031347
C12 C 0.291705943303313 -0.078663075879115 0.792247430295493
H15 H 0.180449224024667 -0.193586961973343 0.796322114614597
H16 H 0.386000482848847 -0.226915510545836 0.787270894387985
C13 C 0.344116405151209 0.076141782748068 0.825095506500939
H17 H 0.254472999027509 0.232834132987471 0.829305567088776
H18 H 0.460789455040858 0.176650360625962 0.821877270497248
C14 C 0.360543330730254 -0.102639688806233 0.856990978129150
H19 H 0.243508009558185 -0.197124060668181 0.861509260954105
H20 H 0.444868938604605 -0.268399791382886 0.852866691886226
C15 C 0.423834842794107 0.027583184772485 0.890452161198192
O2 O 0.083161886430565 -0.019064000394233 0.602256265503623
H21 H 0.024384744433798 0.077038357358128 0.580874525890269
O3 O -0.000819630323738 0.320563585031644 0.634793133045705
O4 O 0.522015614617173 0.230556743522144 0.887220568996767
H22 H 0.570620006575133 0.302623155607551 0.912621747427122
O5 O 0.388241270573585 -0.059946841572536 0.919045280039888
#END

data_ROLFUU_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.698857634750721
_cell_length_b 9.596758472717957
_cell_length_c 13.740411361296733
_cell_angle_alpha 101.375270686468440
_cell_angle_beta 93.439973211504821
_cell_angle_gamma 103.083146312644516
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.098177950066249 1.272252718935242 0.277003370579847
C2 C 1.210399605314401 1.377801379926818 0.212949810458250
H1 H 1.100700402776999 1.459441157155074 0.219113158609967
C3 C 1.474697221815830 1.455793821451036 0.251047587636768
H2 H 1.484053983530571 1.508940978363939 0.330081744294351
H3 H 1.584271702895107 1.374980204309796 0.248890847200383
C4 C 1.583543675433652 1.569442902281264 0.192443312706201
H4 H 1.580030711775469 1.520713276371594 0.112930375391360
H5 H 1.772608299336156 1.621428707888604 0.222128016283705
H6 H 1.485154288322333 1.656188512901885 0.197044517247529
C5 C 1.174340625537534 1.295598445551210 0.104343495507972
C6 C 0.991239271807259 1.311702804815057 0.038051337560227
H7 H 0.877710005869666 1.385595898005801 0.064351688314394
C7 C 0.952339836292538 1.234157183696790 -0.060912118437234
H8 H 0.808556564004222 1.248854596110688 -0.110932278342870
C8 C 1.096617333475372 1.139064812724263 -0.095003840201330
H9 H 1.068062198921389 1.077536111845966 -0.172043026118099
C9 C 1.280981694797108 1.123102596157024 -0.029850453450435
H10 H 1.394074616621434 1.049120304000650 -0.056263318494619
C10 C 1.319937931319541 1.200870572214877 0.069166437519193
H11 H 1.466626527804606 1.188681637883348 0.119053833161808
O1 O 0.864180649449384 1.214938146269245 0.249841662334833
H12 H 0.788277366452944 1.134780723325787 0.289821251593264
O2 O 1.212881750164687 1.241141211809736 0.345940961404015
C11 C 0.380686573315458 0.783253959532475 0.411655269457042
C12 C 0.627942618761001 0.841141015688587 0.442597630265129
H13 H 0.724422815345238 0.800445968903681 0.497356711147399
C13 C 0.752472897746959 0.953383922821220 0.400966601862375
H14 H 0.945243559644620 1.002471188179251 0.421689312818409
C14 C 0.410211085006280 0.951731543370894 0.301820437505143
H15 H 0.331608235061854 0.999754002640852 0.246383509804186
C15 C 0.272483686260037 0.838856111795733 0.338741311203763
H16 H 0.081837392275268 0.792471970095824 0.312148981105233
C16 C 0.222367025412735 0.662222963653136 0.450416045761156
N1 N 0.308824750486541 0.624693212485531 0.531316538286039
H17 H 0.196529382743562 0.542249996066501 0.557400532330865
H18 H 0.473959794086189 0.676176357727085 0.570985110594106
N2 N 0.646484241997821 1.008638823453372 0.332813418977579
O3 O 0.015479627585384 0.602148958747785 0.404776958689157
#END

data_ULAXAG_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 9.804895100227107
_cell_length_b 16.669940940567059
_cell_length_c 7.367193701658655
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.658974378100936
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.198476627694635 0.238403426962692 0.642516756825709
O2 O 0.400543308549552 0.200213614781392 0.549125807584687
O3 O 0.120417873398127 0.546065871641185 0.697745912228656
O4 O 0.293096069150742 0.626320164438417 0.629020387228385
C1 C 0.310942440965735 0.255055612191016 0.590975068035115
C2 C 0.362410140528566 0.339393305311127 0.572037098303849
C3 C 0.265565804391506 0.404293998541038 0.625820393841963
C4 C 0.330830279782526 0.486944588011588 0.617965165783682
C5 C 0.236817739602116 0.555527003935970 0.652232885290087
N1 N 0.196218537050236 -0.230115717257276 0.660276612007440
C6 C 0.304887315035436 -0.193854597635450 0.600029532909904
C7 C 0.317843059423762 -0.111145209176939 0.591046776306651
C8 C 0.213548135867583 -0.062922418120909 0.645916769616515
C9 C 0.100199494849646 -0.100416542822318 0.708615569793739
C10 C 0.095638993173275 -0.184043615599378 0.713565758466013
C11 C 0.230855283503470 0.026194664495585 0.633170679662838
O5 O 0.344264008105406 0.052793339788050 0.591572016917690
N2 N 0.128590714025571 0.074516439391965 0.664888107538676
H1 H 0.462853694535372 0.343113816684353 0.655391835183873
H2 H 0.385510993395062 0.347186400095615 0.430429132423407
H3 H 0.168685317515645 0.402236163491718 0.534970082001618
H4 H 0.239641479918556 0.392817068751735 0.764279530226317
H5 H 0.422269117858726 0.492455741483973 0.719339165911275
H6 H 0.008451771960261 -0.214772982732754 0.761589313525555
H7 H 0.384367274526641 -0.232729563716426 0.557204300939200
H8 H 0.015864557646157 -0.066310213738995 0.754513083313016
H9 H 0.368285109010768 0.497664257671214 0.484986859352917
H10 H 0.406847396364173 -0.083932305532376 0.540538124468363
H11 H 0.231310698009334 0.675669394662281 0.652266395033605
H12 H 0.367986629759940 0.141731621120716 0.569416644767322
H13 H 0.145306504132174 0.135688080774262 0.657026844196561
H14 H 0.037544005822281 0.055664487132996 0.705812118931273
#END

data_XAQQEM_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 8.382803043803525
_cell_length_b 5.080929656543985
_cell_length_c 28.196026991392067
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.332078409774397
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.033618535043327 0.582583117989875 0.334407525837601
H1 H 0.004125293657030 0.671473147359779 0.303981714210117
O2 O 0.105848321934674 0.906311296862175 0.277303540123420
O3 O 0.271305894886353 1.216441561958123 0.305711516686731
H2 H 0.290445082692676 1.268910581342263 0.268926833724210
C1 C 0.199399153424213 1.072106198055404 0.399262528164978
H3 H 0.275768937487237 1.240767183441097 0.391854708059599
C2 C 0.167443931790205 0.992449218346708 0.445581906792501
H4 H 0.219102936553375 1.097297055789300 0.475050162371991
C3 C 0.067474755220659 0.775502937358061 0.454018031913366
H5 H 0.041683594112756 0.712699406993462 0.490351029974275
C4 C 0.000121884814803 0.640780640228286 0.416752941705315
H6 H -0.077395859253912 0.471908263354179 0.423201740859672
C5 C 0.032972955788959 0.719044265475046 0.369706147276633
C6 C 0.134387093213008 0.938473460319155 0.360764861461796
C7 C 0.169417589982978 1.020511982025880 0.311481181139146
O4 O 0.568859016498577 1.188248774815201 0.446613820593462
N1 N 0.663982210195287 0.845987733253515 0.281249477250551
N2 N 0.550795384041427 0.745075511931122 0.457171855229342
H7 H 0.561351339914649 0.557878955563565 0.444050837082004
H8 H 0.512329547201504 0.769535361733480 0.492039570906887
C8 C 0.704206733263433 1.088964349909904 0.352568010014598
H9 H 0.760671070552323 1.254816567112585 0.369606825837081
C9 C 0.730935511097279 1.047783777654061 0.304252556872484
H10 H 0.807265731010437 1.178675139580737 0.283080992325683
C10 C 0.568365548616362 0.679684953525244 0.305689827928089
H11 H 0.515572347572190 0.520808232851688 0.285595361624696
C11 C 0.537003833598714 0.705372372469158 0.354081259574216
H12 H 0.456899532297911 0.566590518255407 0.371912910572087
C12 C 0.606962592617161 0.913843764397856 0.378272307093944
C13 C 0.574612887483229 0.957709953598987 0.430181768658750
#END

data_RONDAA_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 31.886738055140565
_cell_length_b 5.444438103534401
_cell_length_c 20.801942487633514
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 128.873857054096050
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.616474468939447 -0.336717779689065 1.147098170656800
C2 C 0.648143440582165 -0.515971473758506 1.219561732104181
H1 H 0.673033489607609 -0.625892773462998 1.210659211612706
C3 C 0.611203052734890 -0.683773548876453 1.222857312664174
H2 H 0.584599708662016 -0.580932468261602 1.229358964684908
H3 H 0.635468641408459 -0.806755206043756 1.275912284569581
H4 H 0.586114928604828 -0.797725666710417 1.167266153433200
C4 C 0.686282217138372 -0.367257001494366 1.298439689406471
C5 C 0.741302664455499 -0.355282376664581 1.337033341231791
H5 H 0.757229139867220 -0.454967076234818 1.311088795265676
C6 C 0.776115862613961 -0.214742308675772 1.408282895128385
H6 H 0.818573280486575 -0.205470404329300 1.436343480462595
C7 C 0.756414336538325 -0.083592070785579 1.441917564418774
H7 H 0.783149634604173 0.027211250445627 1.497278108466158
C8 C 0.701596318829223 -0.093577886584511 1.403660443476600
H8 H 0.685794459899100 0.013795805332923 1.428418250756764
C9 C 0.666876155784879 -0.234900327547636 1.332694167211249
H9 H 0.624051957491232 -0.237686967569143 1.302773286535354
O1 O 0.642317536899556 -0.272966538668761 1.119192850194817
H10 H 0.620432752999657 -0.138763833315332 1.070351019843881
O2 O 0.571281563292889 -0.255763122400942 1.118324073862285
C10 C 0.385683403263339 0.172385203378134 0.349355416936113
C11 C 0.353870879659728 0.333070765862523 0.271867939350291
H11 H 0.383713785234979 0.412622298183459 0.267519823262356
C12 C 0.323845123087392 0.539230002513600 0.277686488963057
H12 H 0.297304959690898 0.467449654971173 0.289761888413747
H13 H 0.299770386275783 0.645793947579259 0.220389514336508
H14 H 0.352489262618167 0.664190189476509 0.328192008142687
C13 C 0.317604658301041 0.163035141740619 0.197704868464458
C14 C 0.262051171756086 0.149565636612277 0.155035299778093
H15 H 0.243032066611182 0.263396473091062 0.173215354662715
C15 C 0.230038290596443 -0.011682738501261 0.088638331907629
H16 H 0.186975666709415 -0.019122908031661 0.056990960604224
C16 C 0.252984525905666 -0.163214723866624 0.064075563480922
H17 H 0.228294638815187 -0.289583821540985 0.012444744707028
C17 C 0.308498121182778 -0.152549312828105 0.106765068324035
H18 H 0.327159298087445 -0.273253753048605 0.089375528073148
C18 C 0.340357509719387 0.009730594486476 0.172671039901886
H19 H 0.383614757760784 0.014606613789644 0.205755129519468
O3 O 0.359981806989201 0.122119776039222 0.378224826029102
H20 H 0.381567165307488 -0.008911659686176 0.429030584917267
O4 O 0.431434157857444 0.091184838571660 0.381039777768069
C19 C 0.548973924772959 0.440031473235920 0.891482462240193
C20 C 0.533369609440405 0.394058692478529 0.939945525838470
H21 H 0.503546874778483 0.506944125518977 0.935742946730077
C21 C 0.557019758628377 0.198657670759006 0.995171966899255
H22 H 0.546083311237138 0.151111652885322 1.033816636194680
C22 C 0.610078066641894 0.099126633403706 0.958750083188589
H23 H 0.640911443643244 -0.021676471262744 0.968677086860971
C23 C 0.588053717666641 0.288380343682217 0.901392852351808
H24 H 0.600758557841150 0.321233340637660 0.864364659668513
C24 C 0.526909111082139 0.646246534413960 0.829777371131028
N1 N 0.487251994948316 0.784536093565451 0.815769524629686
H25 H 0.472686982144198 0.927593941954802 0.773641662742698
H26 H 0.469706457916772 0.752895073661525 0.842742824134389
N2 N 0.594766818176195 0.054928648869462 1.004809337102544
O5 O 0.547143066738239 0.681538180693289 0.794708422425724
C25 C 0.449485085009052 0.411707437624042 0.605127133709257
C26 C 0.467798177830452 0.465171022405458 0.560689698050867
H27 H 0.499102154458209 0.356566859048063 0.567640316824305
C27 C 0.444773382473052 0.661193606700406 0.505726527130159
H28 H 0.457194792513548 0.714113518266474 0.469388340095323
C28 C 0.387422121675702 0.748221561295387 0.535117620562764
H29 H 0.355113393057545 0.864378030691089 0.522200283212769
C29 C 0.408464408545243 0.556866032648187 0.591598234936776
H30 H 0.393475968187836 0.516406344930095 0.625109036657503
C30 C 0.470511437918158 0.203299470140466 0.665921608024606
N3 N 0.510636892065838 0.066556727803039 0.681276083032539
H31 H 0.524003022216846 -0.079209841427474 0.722079240470835
H32 H 0.529121845421589 0.097396758159178 0.655580679130693
N4 N 0.405445608336911 0.799815690523495 0.493179299758129
O6 O 0.448952271317678 0.164774815625571 0.698860478912373
#END

data_LUNPAL_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 5.259704304150505
_cell_length_b 27.719862348143895
_cell_length_c 9.107284520958919
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.040688662082928
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.673124034224951 0.402505700125519 -0.160356413209130
C1 C 0.737452330944298 0.448948414785255 -0.135244541769086
H1 H 0.641262968904283 0.467412119193127 -0.053839814633169
C2 C 0.913781296210198 0.472366991967164 -0.209084132197716
H2 H 0.947979612325044 0.510552132560566 -0.186542206343093
C3 C 1.030776962463907 0.446529366911862 -0.312040717004840
C4 C 0.963403790096956 0.398061439228667 -0.337532303413306
H3 H 1.051519308575693 0.377010549864100 -0.416850414064496
C5 C 0.782836565421396 0.377622331731269 -0.260339438476494
H4 H 0.721350955293340 0.340265018010633 -0.278181572986214
O1 O 1.320950764169605 0.443816634901312 -0.489953532181748
N2 N 1.294098390044410 0.514250438479728 -0.366780177251012
H5 H 1.435348914094706 0.529587427096339 -0.419329269378124
H6 H 1.220981765182131 0.535303549213718 -0.291571735765672
C6 C 1.225594378233968 0.468701310362760 -0.395626342276654
C7 C 0.222474100330864 0.327968998146147 0.269291800483563
C8 C 0.094230126806298 0.283657927542915 0.264700773596940
H7 H -0.094992942757826 0.280108698613593 0.197079894781539
C9 C 0.204845434336377 0.244489282149931 0.347260093584887
H8 H 0.104381500225436 0.210108267891857 0.345126444208989
C10 C 0.446227603076941 0.249214747906894 0.434708458777821
H9 H 0.529302919666365 0.218515417168080 0.499723055034245
C11 C 0.466465775142140 0.332341865871389 0.355789314614194
H10 H 0.572623053226497 0.366179914379340 0.357531751182534
C12 C 0.577144636453531 0.293090601884738 0.437920050096645
H11 H 0.769174131179266 0.296402162283056 0.502292944665945
C13 C 0.096096378958817 0.370968154931319 0.183993341282736
H12 H -0.070760905047876 0.358220385878989 0.105686107022095
O2 O -0.002644786223195 0.405041412589252 0.277889492190256
H13 H 0.134879681501947 0.415138895591314 0.359742918365216
O3 O 0.337014706462700 0.365647764192453 -0.015216430483762
H14 H 0.475849977384935 0.381783991925946 -0.075719497530940
C14 C 0.282334223295350 0.394535577742638 0.091164401501162
O4 O 0.369140352076946 0.435521955272728 0.115599697914207
#END

data_LUNNEN_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y+1/2,z+1/2
3 -x,-y,-z
4 -x-1/2,y-1/2,-z-1/2
_cell_length_a 3.870058614534688
_cell_length_b 7.825276356871065
_cell_length_c 42.234863517288638
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.541956934408489
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.941846842033867 0.956424824292190 0.096159506298868
C1 C 0.977715632723065 1.121525728443862 0.104187639376540
H1 H 0.893970090392625 1.156875401396132 0.127732465932818
C2 C 1.110234547825550 1.241104770771372 0.083580162875191
H2 H 1.121692922322879 1.374178912883451 0.090770460509178
C3 C 1.208974854380756 1.188215764197598 0.053494534308308
C4 C 1.172467286442197 1.015711221897158 0.045428443886445
H3 H 1.245001052125856 0.969202307565203 0.022285327225872
C5 C 1.037837113575508 0.903421205750250 0.067449499125769
H4 H 1.000018427283530 0.768319102128918 0.062338730060839
N2 N 1.465107014030319 1.461263663468343 0.040562258601604
H5 H 1.507987008859665 1.482655845196458 0.064262538289407
H6 H 1.548543108491862 1.554500765270981 0.025047357787106
O1 O 1.309748967109597 1.277433106083311 0.000526418951683
C6 C 1.335478073557814 1.314032242357666 0.029395268836763
O2 O 0.637973702532612 0.782508069443399 0.136757459511162
H7 H 0.783855843172593 0.855194235256916 0.117104664535670
C7 C 0.585833870131636 0.624075416265856 0.128438509034472
O3 O 0.673732657398797 0.562715825971859 0.102474797268508
C8 C 0.415609357577863 0.512784718385906 0.151847396090042
H8 H 0.402173159939282 0.377705204529291 0.145847958554564
C9 C 0.282751242354621 0.571560030403947 0.178712131595866
H9 H 0.296247124162891 0.706759223837101 0.184508213663787
O4 O -0.012426367577064 0.523584394242000 0.226568294580353
C10 C 0.109516757027864 0.464548404460689 0.202364583767021
O5 O 0.100738995091659 0.297206647470922 0.194621744697944
C11 C -0.049737814294792 0.182963314090024 0.218130785575174
H10 H 0.091380803114281 0.201292796935558 0.240717105693112
H11 H -0.318724296694895 0.220921112270079 0.221206837422700
C12 C -0.016063879235781 0.002610688554597 0.206062482070974
H12 H -0.120154759469670 -0.085421800426819 0.223591187052341
H13 H -0.157855751222784 -0.016870224365433 0.183515976859588
H14 H 0.256198624913403 -0.029853643399505 0.202864737365144
#END

data_UMUYUX_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.006543647151489
_cell_length_b 15.708978345659963
_cell_length_c 16.180258348162571
_cell_angle_alpha 109.761914306577026
_cell_angle_beta 99.446041829818498
_cell_angle_gamma 95.656772572755656
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.177151362142733 0.928450934210442 0.847982835086182
C2 C 1.357750925440384 0.917767225200971 0.823236451139143
H1 H 1.377249895299866 0.856683084789950 0.770264690440580
C3 C 1.517002214615165 0.987666930148084 0.867622335427608
H2 H 1.660354383962385 0.981880942891286 0.850618453694848
C4 C 1.329865150787354 1.075998481997223 0.957560295893537
H3 H 1.326418445255631 1.140039807771826 1.011038676607686
C5 C 1.164557332766408 1.008977263880846 0.917124670192767
H4 H 1.026736035877969 1.019520602266704 0.938308394423157
C6 C 0.997291019905619 0.856105736050131 0.804909263284254
N1 N 0.989990166319636 0.795145185771747 0.722834080491670
H5 H 0.868816636639927 0.743818393132329 0.692713403964890
H6 H 1.095855524350641 0.798445401410536 0.686928472144539
N2 N 1.502724748142381 1.065159552669760 0.933063874914015
O1 O 0.862164620659447 0.855250195289972 0.847042499462789
C7 C 0.347812280710451 0.576478319510937 0.648205132893008
C8 C 0.168616541241236 0.591324816263863 0.673132743286034
H7 H 0.153215838967398 0.655643442082149 0.722883246357656
C9 C 0.006280567168884 0.522595379327888 0.632112356990616
H8 H -0.136476805481902 0.532437618330285 0.648628153454352
C10 C 0.186809631870695 0.427076482000942 0.545308493692941
H9 H 0.187658878609363 0.360983529547403 0.494292918121745
C11 C 0.355689332918895 0.492628021550117 0.582616042177290
H10 H 0.491655365188464 0.478379950948675 0.560859526405896
C12 C 0.528283255084111 0.648965146542262 0.687552675945749
N3 N 0.540219855935834 0.710147944948887 0.769681188953406
H11 H 0.659738103315127 0.762834738006134 0.797815588861064
H12 H 0.438825170775433 0.706310006928983 0.807803943724980
N4 N 0.015355268372198 0.442025272117792 0.569590406097290
O2 O 0.658712216802989 0.649235402684534 0.642698387646644
C13 C 1.712442397568812 1.357799910131087 0.903103650861436
C14 C 1.531730667940933 1.354933179996620 0.929395399747738
H13 H 1.520725043323635 1.355293906132005 0.995682684270938
C15 C 1.359511444812509 1.349668290467257 0.869217917246365
H14 H 1.219043410080108 1.345610203898775 0.889209994844860
C16 C 1.367858987749818 1.347243568697447 0.783146273936679
C17 C 1.547202857462995 1.351650261292097 0.756636029744854
H15 H 1.554520844332085 1.350060203864004 0.689475589438429
C18 C 1.718060080379669 1.356362282055454 0.816374927267217
H16 H 1.858038892031090 1.357056805440853 0.795662514621669
C19 C 1.909501469078751 1.357530835238873 1.043973550420100
C20 C 1.779224459532231 1.270685650277295 1.041226076517778
C21 C 2.123508450661044 1.346252159321771 1.068983053810983
H17 H 2.154302834042841 1.285340663223099 1.018452371728617
H18 H 2.152189638625802 1.338551850348795 1.134470786613170
H19 H 2.220747039439718 1.407355164169097 1.072994049902639
C22 C 1.869630775732912 1.446108325838296 1.110006664075715
H20 H 1.957502864501401 1.504070795155253 1.103282865126840
H21 H 1.912622907944374 1.448325833058824 1.178907346504411
H22 H 1.715562423084953 1.454478759305142 1.098982166948189
O3 O 1.768143935127666 1.199186142624249 0.969262689584853
H23 H 1.653124056178665 1.138670883182745 0.961235649923382
O4 O 1.700201125004771 1.271494661735834 1.104787643212288
O5 O 1.891021542842715 1.361345593112287 0.954434100231217
Cl1 Cl 1.151592560731840 1.333886625888195 0.706060248629254
C23 C -0.329565577626443 0.028458094957380 0.366550197309035
C24 C -0.125333149455806 0.054048951603090 0.387830744275228
H24 H -0.054011866514290 0.118862633910458 0.439803643092196
C25 C -0.009612629898335 -0.002372011354072 0.338679759540691
H25 H 0.148618010524620 0.019091892253781 0.353508376331972
C26 C -0.097313563521327 -0.084387967068637 0.269253497143449
C27 C -0.300001015966329 -0.112148916141763 0.249891738115826
H26 H -0.368458632632160 -0.176362121390340 0.195992091768795
C28 C -0.414625675585841 -0.055962010116008 0.298636249718376
H27 H -0.573316550476136 -0.075936543430708 0.282598177780230
C29 C -0.414958962341536 0.158793604368381 0.485546561305590
C30 C -0.296460511971560 0.240870381846315 0.474086215722187
C31 C -0.616233883611351 0.182654311919577 0.501083199096847
H28 H -0.697101043809569 0.193294175059226 0.442282452982337
H29 H -0.599808647681248 0.244869711949101 0.560246461490087
H30 H -0.699658409355191 0.126159896826042 0.512240439610850
C32 C -0.307744836469493 0.135782356454832 0.563734706569433
H31 H -0.391317818337544 0.074082894540492 0.565853255210700
H32 H -0.298243845591633 0.192295920472910 0.627183507052810
H33 H -0.158604565763785 0.123420888208111 0.558220214544297
O6 O -0.254802943742159 0.313569899113003 0.548559518677829
H34 H -0.143770002943493 0.368857003483566 0.547737596823409
O7 O -0.248142986900698 0.237876599416022 0.403151575311827
O8 O -0.463662794257179 0.079706312708239 0.402725411461424
Cl2 Cl 0.043680824671375 -0.150703694286040 0.202119008518362
#END

data_YIPCEG_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.628287731739188
_cell_length_b 7.707428482087253
_cell_length_c 8.197055904982200
_cell_angle_alpha 80.647018762370450
_cell_angle_beta 71.817664630729524
_cell_angle_gamma 85.297409214436101
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I -0.186868478486705 0.325813930075038 0.973789433355711
N1 N -0.009288817987379 0.228754111226555 0.705442241605865
I2 I -0.395680175762705 0.454572773255317 1.286817071160914
C1 C 0.138833649886159 0.120242896962398 0.699561897082890
H1 H 0.168140560250591 0.074662685265714 0.821407831717343
C2 C 0.248157971904789 0.067690810014684 0.544816629770782
H2 H 0.362988156171811 -0.025506408688206 0.543804896582858
C3 C 0.208249504943720 0.134252865603434 0.390801904811049
C4 C 0.052961901569133 0.246490173691473 0.399982050775562
H3 H 0.009282078124129 0.298930877057073 0.286719491411743
C5 C -0.054227481292437 0.289448889640935 0.560374917697084
H4 H -0.179636309893329 0.371688943747024 0.574399352866513
O1 O 0.439246437055141 -0.054530351087952 0.233202105663026
N2 N 0.318860923480856 0.166266557416771 0.074765821716013
H5 H 0.409289015011906 0.133135476278798 -0.040500672492691
H6 H 0.248183265337207 0.283590158274757 0.070968486527428
C6 C 0.331941797818515 0.076092182236905 0.224962639073374
#END

data_UMUZAE_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.451883694133442
_cell_length_b 8.770082844704699
_cell_length_c 14.617499092948099
_cell_angle_alpha 86.420502753173366
_cell_angle_beta 88.804494544078864
_cell_angle_gamma 83.712237363228539
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.227233462244889 0.734310116814918 0.417986197735140
C2 C 1.043774104813150 0.780559320793455 0.403303433461330
H1 H 0.986941028926072 0.899569881341637 0.408384582983072
C3 C 0.931609162669514 0.671710516471956 0.383233914718793
H2 H 0.786874551319051 0.699247188805314 0.373565584924404
C4 C 1.172165382840071 0.476260570987630 0.390713101429962
H3 H 1.211800292770469 0.354161540490761 0.384920757842582
C5 C 1.291489745512775 0.579361823183308 0.411858251664481
H4 H 1.432984417143238 0.539939248098657 0.423584248997421
C6 C 1.355137887512544 0.844820014751567 0.445357846714406
N1 N 1.294899180223873 0.994115567955658 0.440380606057736
H5 H 1.169432510973181 1.036763120233994 0.416849023278525
H6 H 1.371695804580644 1.070984481527510 0.467884549543116
N2 N 0.996621752515604 0.523645663200185 0.377250703844438
O1 O 1.509410943733944 0.792862316397882 0.473554706056056
C7 C 0.686452896864510 0.099285746597397 0.213212017524645
C8 C 0.581911964863271 0.217206480880502 0.162027771361556
C9 C 0.574497139020998 0.213097608568710 0.066519215631057
H7 H 0.492315102238836 0.304024083844982 0.027484696525340
C10 C 0.670349674885809 0.093789048489802 0.021887778642451
H8 H 0.660240909903043 0.090311378735975 -0.052004492668567
C11 C 0.776462470041604 -0.022107775486569 0.071669119673161
H9 H 0.852174668424518 -0.114342813259146 0.036021637980502
C12 C 0.783086134046702 -0.018375698485844 0.166728539350585
H10 H 0.863220245503655 -0.109437487893852 0.206731095383613
C13 C 0.689162080153964 0.099362358960000 0.316176481927869
H11 H 0.727662749695618 -0.016789886255654 0.345938896455652
H12 H 0.553007505246337 0.138872738495549 0.341230179222641
C14 C 0.817987400890551 0.207568454181898 0.349093739728086
C15 C 0.325103830399849 0.415283716045182 0.178760414629901
C16 C 0.295542711669227 0.577365491320273 0.171449576894226
C17 C 0.130542913148536 0.656111221874920 0.145193857015885
H13 H 0.115963234322221 0.780968176802613 0.139681253788556
C18 C -0.011361220576267 0.574070535115291 0.123922265763078
H14 H -0.140377922253331 0.634511209608993 0.102555582041247
C19 C 0.010881764317627 0.413951450080824 0.130941265970034
H15 H -0.099864541289068 0.348227429664467 0.116660597782708
C20 C 0.175050823676952 0.336802321021231 0.159475623176955
N3 N 0.487151442973033 0.337742070777969 0.208311792564481
H16 H 0.563462475462478 0.387380640966580 0.253392748798181
O2 O 0.765619303207610 0.352899201477252 0.334697215141372
H17 H 0.894441772471930 0.437880126777930 0.358611722627905
O3 O 0.963842032205951 0.156845125004490 0.386692947409772
Cl1 Cl 0.472643480427805 0.682196179923650 0.195754016968458
Cl2 Cl 0.192133687290098 0.138471256452222 0.177722210990558
#END

data_RONDEE_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 5.632639866947839
_cell_length_b 9.681426378822994
_cell_length_c 13.936148941299392
_cell_angle_alpha 99.281514140777816
_cell_angle_beta 94.733380151618519
_cell_angle_gamma 103.445630554815423
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.889102805045009 1.422698722084912 0.216740500908858
C2 C 1.066489534200280 1.497034535097972 0.152700740475017
H1 H 1.244063395571139 1.475564953725267 0.175768275075649
C3 C 1.101297788322124 1.662446498944035 0.179951754678084
H2 H 1.139052771389250 1.693297208390135 0.260073127482935
H3 H 0.927965877764197 1.689912263043539 0.158863377801517
C4 C 1.311191724210809 1.745942006271663 0.133394582175151
H4 H 1.486715961851314 1.724727672451286 0.158916179813974
H5 H 1.330842440028507 1.862701371937466 0.153366236666453
H6 H 1.281172763868660 1.717246927640705 0.053126041153620
C5 C 0.999009330605712 1.436222490218441 0.044168428927986
C6 C 0.804966449185347 1.466202079508556 -0.011662326117547
H7 H 0.698430329841486 1.536847530673991 0.022376040547582
C7 C 0.744415323083215 1.405025148637648 -0.110835690379687
H8 H 0.592605435105011 1.429669283755619 -0.152781284817326
C8 C 0.876299570055745 1.312479276117337 -0.155615963419638
H9 H 0.830113245314001 1.263629291374850 -0.232922218169119
C9 C 1.071282317460966 1.283270376327882 -0.101219342945861
H10 H 1.175130783415049 1.211573954718514 -0.135864135674725
C10 C 1.132754337781538 1.345594842768001 -0.002135337601077
H11 H 1.288984710297593 1.325241458976290 0.039934172569285
O1 O 0.660959741879224 1.365024954903922 0.175224161105965
H12 H 0.554799346081311 1.301317555835848 0.220481295975385
O2 O 0.959763980912247 1.417566392961672 0.302643642127012
C11 C -0.332598326096351 -0.096038914951341 0.664262418692004
C12 C -0.444074520920648 -0.204988904788334 0.726447725341838
H13 H -0.331372456232190 -0.284242935155993 0.721049158456616
C13 C -0.712281920067819 -0.282777871888393 0.688140638978245
H14 H -0.723244101560141 -0.331660983195873 0.610664277068910
H15 H -0.824429709318059 -0.203871564164181 0.689804322027366
C14 C -0.819464125902654 -0.398598503565620 0.745745345344168
H16 H -0.719084059275404 -0.483594523978062 0.741558215982440
H17 H -1.012038068290262 -0.449837564488887 0.716625378857910
H18 H -0.813345083825688 -0.353760415658235 0.823691744126227
C15 C -0.408379897735168 -0.128686638865382 0.832906580367040
C16 C -0.226775554755835 -0.148466149331145 0.900363577420598
H19 H -0.112231017780450 -0.220736605966484 0.876434539126149
C17 C -0.190360659742778 -0.076344418287709 0.997508641530551
H20 H -0.047637411557066 -0.093398159492475 1.048662621426948
C18 C -0.335715919586629 0.016873598872796 1.028294292926131
H21 H -0.309610328239813 0.074326537999307 1.103749176720466
C19 C -0.518708258165259 0.036286424426114 0.961925355615911
H22 H -0.633891798558499 0.107866243879910 0.985919645015846
C20 C -0.555200739183275 -0.036039378808603 0.864911876863767
H23 H -0.701569999989571 -0.021715465689459 0.814088143847166
O3 O -0.094943287186683 -0.039220859734686 0.691900528898986
H24 H -0.018200001022064 0.042648091042255 0.652904452038637
O4 O -0.450618952988375 -0.062104420341723 0.596519042133672
C21 C 0.122609643775644 0.974452564915411 0.355311746887072
C22 C 0.371870515684926 1.035793743622883 0.388632559047590
H25 H 0.467887186265050 1.000805317228910 0.447616809191058
C23 C 0.500090141019768 1.143803196609182 0.343927812029540
H26 H 0.694069815927824 1.196090086372865 0.366816957001952
C24 C 0.158172304263239 1.129701643599605 0.235962142464249
H27 H 0.082410153922796 1.168567445483282 0.174075271583710
C25 C 0.015880344452053 1.022333431220584 0.276857100263193
H28 H -0.176321858616751 0.973179468808559 0.248722253215633
C26 C -0.038800289163083 0.856829233502018 0.396988060207611
N1 N 0.056759959870784 0.814381697153168 0.474713663357833
H29 H -0.054977555013482 0.732047984445523 0.501737022145540
H30 H 0.229690117990799 0.860586989493991 0.510886971758230
N2 N 0.396132725292927 1.190491397951166 0.269423710070322
O5 O -0.255304774275608 0.803305725073337 0.356233692701971
C27 C 0.379600988744448 0.399759089237957 0.533094815871696
C28 C 0.127927616812013 0.341007965249003 0.503845545315085
H31 H 0.024935308461696 0.383020530719203 0.450957742595365
C29 C 0.007754122089246 0.226072519634917 0.544543512956810
H32 H -0.187905493369938 0.175677002506251 0.524614412829989
C30 C 0.362266761752890 0.227489390416524 0.640561817326228
H33 H 0.447098755751506 0.178292054671870 0.694595286575025
C31 C 0.496374258788619 0.342579576572772 0.604003054392089
H34 H 0.690537799763167 0.389513491806847 0.629419555926816
C32 C 0.533116720948087 0.523889786897751 0.494877294714939
N3 N 0.438996674578835 0.561983707649307 0.415004554736109
H35 H 0.544868204317622 0.649164060625455 0.390622015063742
H36 H 0.270540999886286 0.508163708216163 0.376576433522593
N4 N 0.121883698952488 0.169580839550720 0.610849199810534
O6 O 0.742439047820491 0.585840466868929 0.540279013208052
#END

data_LUNMIQ_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
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+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 27.135190924705846
_cell_length_b 5.427548549051662
_cell_length_c 20.043376351334704
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.586960478666825
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.089636276171418 -0.392487772868365 0.191725708971519
C1 C 0.054792413713391 -0.251338506841381 0.210798263074384
H1 H 0.046537064719700 -0.300706704026193 0.259731759336489
C2 C 0.031135360883609 -0.054990271531513 0.171212214684185
H2 H 0.003403253907826 0.055879402360568 0.189165022954025
C3 C 0.044314816599541 -0.002967472643885 0.109347064900585
C4 C 0.080464227827265 -0.152065910700710 0.089623205166060
H3 H 0.090942960250769 -0.114820025533508 0.041475983493173
C5 C 0.101959197854525 -0.344653985748805 0.132019842414291
H4 H 0.129748424799616 -0.467566444915506 0.118202329617988
O1 O 0.043120229453587 0.255465531635082 0.013713603755797
N2 N -0.014704233228017 0.341506153371232 0.076365371229501
H5 H -0.026918092219668 0.490842947989019 0.044594128286412
H6 H -0.032791276801666 0.301194643279708 0.114693325993579
C6 C 0.023263626769332 0.209046455804467 0.062977373959463
C7 C 0.138929752353541 -1.016291972963647 0.360836959060057
C8 C 0.184565814337077 -1.109916829225701 0.350422999242380
H7 H 0.199473174089070 -1.031216645417574 0.309450078781379
C9 C 0.210326173342443 -1.302457727131685 0.391620324404352
C10 C 0.188043321964106 -1.398326720668424 0.443339198281891
H8 H 0.206436166647481 -1.547519188016070 0.475889904769925
C11 C 0.142520352116218 -1.304625686277418 0.452850539530484
H9 H 0.125831665149712 -1.380933739967918 0.492705064519233
C12 C 0.117452549532263 -1.113600689476989 0.412208236939963
H10 H 0.081838957664310 -1.043236316450070 0.420222906307002
N3 N 0.255489884285299 -1.393541830049693 0.381961342331957
C13 C 0.278798277099943 -1.603979298457326 0.421720238861582
H11 H 0.288711680964802 -1.561632793412636 0.476944435528183
H12 H 0.313961444902024 -1.648629941563393 0.406780115382308
H13 H 0.253994977159067 -1.767692091230528 0.413007086856277
C14 C 0.274675838674026 -1.310334000178319 0.324219635823058
H14 H 0.281900086218100 -1.110440285603052 0.326472897871381
H15 H 0.248040811155391 -1.348950006779369 0.274562240827028
H16 H 0.310522713839494 -1.402821182125018 0.324576296841614
O2 O 0.136766957175380 -0.734397322014346 0.270186131979025
H17 H 0.115551630712839 -0.592064516284910 0.238803415608013
C15 C 0.112643268414954 -0.813628137161479 0.316229025722005
O3 O 0.071013341438426 -0.727552208853419 0.320917120420520
#END

data_GAVHER_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 10.510491136100107
_cell_length_b 3.783501591835267
_cell_length_c 19.841130886336398
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.787105602055163
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.819645503744021 0.881824311035884 0.274468895839896
C1 C 0.699496663843455 0.758436732108514 0.273461652359396
H1 H 0.661794396811650 0.715099096393136 0.322430663517569
C2 C 0.624162990162291 0.691601305906705 0.213851080059446
H2 H 0.527830039992464 0.589008394043494 0.214633284946958
C3 C 0.673176201503004 0.755615347485356 0.151788313145584
C4 C 0.797845349829519 0.884515462578173 0.152556353021440
H3 H 0.842830614552684 0.937554038783772 0.106252145247380
C5 C 0.866434160556328 0.942658789595148 0.214571463446392
H4 H 0.964185382105554 1.040441567931425 0.216157054370757
C6 C 0.591394715281716 0.670149956733182 0.087979678780647
O1 O 0.490167757905205 0.497094490954362 0.092145162567426
N2 N 0.632469759216559 0.778554490883135 0.029624472866053
H5 H 0.583638182718079 0.696887520997183 -0.015175873802093
H6 H 0.714593991927709 0.924107131268299 0.027431042007041
C7 C 0.843149944603380 1.284178590035236 -0.052813128099101
H7 H 0.757163171163855 1.192973864649709 -0.083856988718060
O2 O 0.858438470026486 1.206095241946233 0.008815868025608
N3 N 0.922544894989506 1.477012498293176 -0.086314883024148
H8 H 0.897875032577675 1.531468514300953 -0.136970872798154
H9 H 1.002503204195083 1.587755105754424 -0.060719351369708
#END

data_LOFKIB_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.089452860038556
_cell_length_b 9.606676336944140
_cell_length_c 14.380619400480908
_cell_angle_alpha 105.693034165956945
_cell_angle_beta 93.046757396455675
_cell_angle_gamma 108.107037218166738
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.697807208858001 0.493329676233010 0.418768098103432
C1 C 0.599754980598582 0.351794475890221 0.398272443395803
N1 N 0.441026068324384 0.298093214286724 0.442453704357152
H1 H 0.393762096587213 0.377604653776246 0.489868998168728
H2 H 0.339800407472840 0.189819751770676 0.413551111233646
N2 N 0.651683346676198 0.244268796582071 0.329443408389582
C2 C 0.550176839124359 0.082470791911792 0.307799313427446
C3 C 0.566447578843573 0.009658078110918 0.378272410000487
H3 H 0.660912829557758 0.076581224407644 0.448186484936948
C4 C 0.460411803566809 -0.146044418843995 0.359264045363094
H4 H 0.471919803423831 -0.202513661415726 0.414524448980237
C5 C 0.340059739007676 -0.229392918851307 0.268955501524578
H5 H 0.255326114307779 -0.350656179155925 0.253950923034217
C6 C 0.327545810534833 -0.157823409757796 0.198202136329037
H6 H 0.234722089523142 -0.223918889873376 0.127603000701621
C7 C 0.433144442936228 -0.000559295485275 0.215478956654458
C8 C 0.423016210913455 0.068428927968797 0.137862079964782
H7 H 0.286887204035621 0.012316702175719 0.084106847018028
C9 C 0.571867127669125 0.181801688248018 0.120028524492753
H8 H 0.546030262533008 0.210269763607398 0.053023145770536
C10 C 0.773469075848726 0.257882993073395 0.175130586292074
C11 C 0.936868350027743 0.298201313376970 0.124471328438506
H9 H 0.907457917188069 0.277485987350687 0.045867555372746
C12 C 1.133384381180193 0.359295531824350 0.172116283385170
H10 H 1.255721840485794 0.384444353598772 0.129781070416630
C13 C 1.171162838710575 0.387007717312694 0.273153152938809
H11 H 1.324687308391095 0.436607643272696 0.311195840842462
C14 C 1.012476707867719 0.352060522818753 0.325553508066760
H12 H 1.040321703037580 0.374180980813749 0.404225494276370
C15 C 0.815175497234282 0.287435734405230 0.277025229872265
O2 O 1.051820954283429 1.031649061286936 0.387216372049576
C16 C 0.959797252933152 0.889133705031918 0.356509089546034
N3 N 0.930706389080663 0.801048556010810 0.415900876359791
H13 H 0.958578827051485 0.857297645877165 0.490028255004036
H14 H 0.850752086250445 0.686194764063764 0.393446593578938
C17 C 0.873735187030538 0.815599039404992 0.250390148205237
C18 C 0.890727012258589 0.911585449568676 0.191309873949773
H15 H 0.969658230275549 1.034340559008929 0.222565092346854
C19 C 0.804460562018707 0.847219898198357 0.093661682510809
H16 H 0.815101288064498 0.920347281876283 0.046408627814443
N4 N 0.704309195808336 0.696594304817677 0.052125536787506
C20 C 0.690260265907334 0.604890999564811 0.109199280217473
H17 H 0.606234909347341 0.483236391174942 0.074186475739102
C21 C 0.771809011844195 0.658344880264895 0.207854174801616
H18 H 0.753396493984989 0.576572626611259 0.249284142736147
#END

data_LOFKIB02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 5.051605425316033
_cell_length_b 17.643176232405636
_cell_length_c 19.784481415491914
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.547605286462797
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.814770510223737 0.576725335681990 0.538873434336023
N2 N 0.773323650820587 0.525997184833692 0.433584056082729
N4 N 0.571887665122139 0.641659960023784 0.459540554450512
C3 C 0.723373250240250 0.580309831741987 0.479341963962955
C5 C 0.508618555927680 0.656624883610510 0.390226838336673
C6 C 0.306462627091500 0.615934491403496 0.358264629030235
C7 C 0.253179976924052 0.626942673519517 0.289791609145793
C8 C 0.403445855347275 0.678828810340653 0.253079208862173
C9 C 0.603731022278662 0.719760236885457 0.285127661309866
C10 C 0.658325343561177 0.710874261030824 0.354649189179233
C11 C 0.860019634658991 0.757872561314242 0.386734585092308
C12 C 0.866200444831075 0.782804988392735 0.451522787882971
C13 C 0.672796146350908 0.768306679690104 0.503957045108693
C14 C 0.626958232193362 0.824138823001478 0.553466371494079
C15 C 0.435966934651346 0.813855296788734 0.602784038736214
C16 C 0.286898815553928 0.747154167739824 0.604075453890847
C17 C 0.330294156598230 0.690980010667487 0.556136995156895
C18 C 0.522819308835941 0.701082965980110 0.507050544316773
H2A H 0.695020053815317 0.524442822414652 0.386148069099407
H2B H 0.911899767999261 0.485348539509866 0.446201822192298
H6 H 0.192554088584159 0.575459519043536 0.387565482559685
H7 H 0.094767674256093 0.594929033840425 0.265377289019049
H8 H 0.362416802293546 0.687337964155673 0.199476262688189
H9 H 0.722151617115015 0.760069614027456 0.256555335205521
H11 H 1.011072229702331 0.779885153419920 0.352905526980606
H12 H 1.020988399849159 0.823254487889652 0.465170184699331
H14 H 0.740867915506862 0.876520003166271 0.551754369369392
H15 H 0.401754491227882 0.858006385923032 0.640177748944468
H16 H 0.135007544470048 0.738503648331942 0.641878090488061
H17 H 0.213575773705763 0.639277427921764 0.556297195066279
O21 O 0.317731230187660 0.553172507586807 0.697841561703101
N22 N 0.753754911141932 0.580031077878136 0.680340489379620
N27 N 0.689634536127765 0.536234521971979 0.934098412261275
C23 C 0.549614127024069 0.562179302136501 0.719910689883738
C24 C 0.607187557063467 0.553021734108549 0.794078148561161
C25 C 0.819753813900627 0.588616449235732 0.826822902708946
C26 C 0.851887307527679 0.578493044462227 0.896341809770354
C28 C 0.486017741890325 0.501914037968069 0.902302033918210
C29 C 0.437915260518828 0.508623073629355 0.833098459187222
H22A H 0.726382146111813 0.584978144103907 0.628914931116851
H22B H 0.945651649948652 0.576197771584168 0.697161911897807
H25 H 0.956896553643949 0.624699061017852 0.799568775243161
H26 H 1.014921099155696 0.606309648888639 0.922930419921516
H28 H 0.355710594288631 0.468857804136470 0.934718626912496
H29 H 0.270149464370511 0.480542286983732 0.809037456023269
#END

data_EXAPEZ_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x-1/2,y,-z-1/2
7 x,-y-1/2,z-1/2
8 -x-1/2,y-1/2,z
_cell_length_a 9.702477619582972
_cell_length_b 15.655084182621508
_cell_length_c 24.854465598914373
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 1.150641224851403 1.011861905206774 0.343253297174522
N1 N 0.881288458613005 1.059885680852550 0.451062239899760
N2 N 0.851481004086861 0.999451137561929 0.364757545352743
N3 N 1.072457396152939 1.034070597280514 0.399322978389722
N4 N 1.066164829271864 0.648908550884009 0.283113599519264
C1 C 1.020685601854864 0.882369220748495 0.287690585271842
H1 H 0.954327621382909 0.931621414701293 0.271060176295192
C2 C 0.935126645632083 1.029686097217542 0.403349952049158
C3 C 0.715440222382636 0.998835071298341 0.373425729921044
C4 C 0.656879802796155 1.030354498655934 0.421309429728559
H2 H 0.545876541056558 1.030686950503438 0.426984364928690
C5 C 1.123894863389371 0.904926365105750 0.324529665779336
C6 C 0.251253907147477 0.198177467694174 0.560656234935623
C7 C 1.208271720361261 0.841300967119906 0.346666128847124
H3 H 1.290466367568130 0.859225294561441 0.374167397763358
C8 C 1.085204312886376 0.732335729532817 0.295655664272368
C9 C 0.744125967878491 1.061835889458755 0.460609218083573
C10 C 0.169682431454120 0.153635920922427 0.517753933836539
C11 C 0.462906064138659 0.243396133092593 0.590203404212923
H4 H 0.573219289165487 0.248467329839171 0.582398276951200
C12 C 0.264442482006894 0.271639307313171 0.644924945613795
H5 H 0.216760575452604 0.298525099437113 0.680741692434586
C13 C 1.002792790758116 0.797821699123165 0.272843180076186
H6 H 0.922470567180420 0.781289254830700 0.243988148629190
C14 C 0.184863213504785 0.230457059405424 0.606085167084314
H7 H 0.074039736091843 0.222575122803645 0.610304529835062
C15 C 0.628575831491108 0.963630035732752 0.329225232715780
H8 H 0.644807226414474 1.001182492007882 0.292434677973595
H9 H 0.518893189913879 0.963856627938053 0.339294946757106
H10 H 0.661877146163124 0.898331360640837 0.319814950992396
C16 C 0.698277393764079 1.097247946146735 0.513300938712841
H11 H 0.708780018390992 1.048407709338159 0.544856994840670
H12 H 0.590434595397116 1.117806032974052 0.511752533433449
H13 H 0.763771405803316 1.151065078570016 0.525287854915141
C17 C 1.189073671018511 0.756524087182519 0.332860852480527
H14 H 1.254685431938221 0.707034769237490 0.349923667527728
C18 C 0.406095196692512 0.278030342478715 0.637003972535105
H15 H 0.471705359369587 0.310899261576068 0.665795252811782
O1 O 1.297192150697539 1.021249511254713 0.357491125634310
O2 O 1.103225043000404 1.066828886301626 0.299089277938453
O3 O 0.044599877840241 0.136784832312110 0.525048195597477
N5 N 0.388045424759368 0.204285882836234 0.552402465071508
N6 N 0.238967729662106 0.134371903346448 0.472802872922758
H16 H 1.121105888796322 0.603127926088623 0.302737085485722
H17 H 0.997979707293708 0.629339403558529 0.254631377361923
H18 H 0.949824565713704 1.086749998288462 0.479618696855772
H19 H 0.340776766197378 0.149378701673025 0.471895874906621
H20 H 0.191377322716728 0.098853830157073 0.442965052406947
#END
