# 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
# 
# Paracetamol Form I (CSD code: HXACAN01)
#
data_para_I_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 12.812182342542158
_cell_length_b 9.146092786953703
_cell_length_c 6.971760592774841
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.835823078168488
_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 -0.062384046822029 0.351936180970151 -0.142896552372181
C2 C 0.010621362355134 0.345023143667616 -0.247570785063000
C3 C 0.104786335440461 0.252292099683385 -0.174911740738647
C4 C 0.128029224819306 0.164910579442900 0.002598285407360
C5 C 0.056494125764340 0.174415484079709 0.110010267014265
C6 C -0.037351682820740 0.267186857483070 0.037915212565799
C7 C -0.217948538460779 0.507977991386287 -0.391147714629606
C8 C -0.319451989831091 0.597304040414247 -0.405090242280034
H1 H -0.005739496075410 0.411915930433062 -0.385015832177585
H2 H 0.161762092410073 0.250010444640791 -0.255810018933014
H3 H 0.073899916827446 0.108313164335439 0.249235238898645
H4 H -0.092535342108396 0.274556557382094 0.122213548842746
H5 H 0.242917512881665 0.035288498217650 0.211961606502679
H6 H -0.194996104263853 0.451553328170289 -0.096369329892500
H7 H -0.393234713217490 0.571708235696673 -0.550328946746028
H8 H -0.341391839551970 0.580708597895232 -0.270379811431042
H9 H -0.300823002613646 0.713591325315053 -0.414096407175664
N1 N -0.159744841241623 0.442383767347798 -0.204750192671309
O1 O 0.219803623148964 0.072760031681581 0.064043965656476
O2 O -0.189509718593804 0.497407640374680 -0.543403066772709
#END
#
# Paracetamol Form II (CSD code: HXACAN08)
#
data_para_II_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+1/2,z
3 x,-y+1/2,z+1/2
4 x+1/2,y,-z+1/2
5 -x,-y,-z
6 x-1/2,-y-1/2,-z
7 -x,y-1/2,-z-1/2
8 -x-1/2,-y,z-1/2
_cell_length_a 17.221684782022386
_cell_length_b 11.587604511248902
_cell_length_c 7.307251306167768
_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 0.626950075752917 0.237375017412793 0.233993641258503
O2 O 0.999274425325911 0.113366336565204 0.280142117104185
N1 N 0.903087821573165 -0.015160635216952 0.207149316133234
C1 C 0.836322948458595 0.055778843943928 0.208829737806879
C2 C 0.833098972462226 0.165990413424209 0.287746048270471
C3 C 0.763067154081737 0.226035964696486 0.293908730500813
C4 C 0.695235003739271 0.177697060586134 0.221529142390800
C5 C 0.699134047512706 0.069468700801459 0.136798721788330
C6 C 0.768763485002346 0.009252792430412 0.131294903027764
C7 C 0.978067715036040 0.012735387907514 0.240030969538960
C8 C 1.034177035569222 -0.086776517871812 0.227735791549936
H1 H 0.884943017874290 0.203561467993627 0.346965000922200
H2 H 0.760534098327192 0.310366452164673 0.358955568238463
H3 H 0.647613897305499 0.033231509610985 0.073151904556292
H4 H 0.770667857366955 -0.075002535004323 0.065403707442741
H5 H 0.581386006787475 0.183352566922387 0.219031622007257
H6 H 0.892109410565327 -0.101590693043514 0.188146990963157
H7 H 1.012082405059122 -0.157070356863550 0.142483763110327
H8 H 1.044620902148827 -0.121306564668036 0.365586550122466
H9 H 1.089562914155204 -0.056442587066235 0.172586174395357
#END
#
# Paracetamol Form III (CSD code: HXACAN29)
#
data_para_III_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 11.625771131234155
_cell_length_b 8.592238292343646
_cell_length_c 14.614572874911543
_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 -0.309625000233386 0.321177391132534 0.017883588172899
C2 C -0.355347410310323 0.451954683478854 -0.026109251962235
C3 C -0.199569778366362 0.330096745156307 0.056396866383943
N1 N -0.380706441282762 0.188141175569485 0.026660776605728
C4 C -0.294231823494909 0.590967272833003 -0.029101329090929
H1 H -0.439025557077542 0.445358214532700 -0.059142148729436
C5 C -0.138764675818979 0.469515465632333 0.054150378608552
H2 H -0.163362342435067 0.230016321723980 0.091157901586065
C6 C -0.348410769600976 0.037268570120778 0.029540441086274
H3 H -0.467595103564224 0.210123261620697 0.027756436558779
C7 C -0.186658455073044 0.602067335727909 0.013510776379977
H4 H -0.330007822775284 0.690823471521743 -0.064933633278172
H5 H -0.055438743776767 0.477781916998601 0.087643110621954
C8 C -0.444073486509042 -0.077993812995672 0.044039131767106
O1 O -0.245334998305756 -0.004250920020042 0.020332071816064
O2 O -0.127398014997244 0.739830184155857 0.016924445517715
H6 H -0.523229317038466 -0.023221395042574 0.068292620595907
H7 H -0.463186287275694 -0.137427379886072 -0.020635872861808
H8 H -0.416246298364149 -0.165808279352616 0.093654143274635
H9 H -0.181875178284164 0.832435562718095 0.014883022925820
H10 H -0.228463865215325 0.534436940000429 0.263967397817730
C9 C -0.313377547826845 0.578526123932237 0.244967608827526
C10 C -0.409068666526862 0.467432434415959 0.267597290878495
H11 H -0.328230169091860 0.690837163516246 0.277926282764115
H12 H -0.313790422329945 0.597285547836741 0.170529855988201
N2 N -0.377679687183379 0.316802247565531 0.275994985154707
O3 O -0.511978484163075 0.510971081316260 0.274578836957192
C11 C -0.450028909233625 0.184793974213222 0.282585463810144
H13 H -0.291019582992932 0.292918916139979 0.275787253973655
C12 C -0.406532355930442 0.052860478990314 0.326870697230911
C13 C -0.558760294596246 0.177296790985486 0.241424690540619
C14 C -0.468225012236953 -0.085778658477025 0.326733037270680
H14 H -0.324795202240979 0.059245378525971 0.363021196162396
C15 C -0.620261751295912 0.038226129882509 0.241052145862523
H15 H -0.593489864418815 0.278626795035763 0.206919159068361
C16 C -0.574017599077873 -0.095712839132975 0.281328144178018
H16 H -0.435366457610345 -0.185998243203687 0.363877168522169
H17 H -0.702785446811706 0.031393730324757 0.206167746557148
O4 O -0.632855243667379 -0.233187503430120 0.275100675617834
H18 H -0.578292264342231 -0.324869009295904 0.278736886838737
#END
#
# Anthranilic acid Form I (CSD code: AMBACO07)
# 
data_anth_I_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 c n'
_symmetry_Int_Tables_number 33
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+1/2,y+1/2,-z+1/2
4 x+1/2,-y,-z
_cell_length_a 12.896897522951534
_cell_length_b 10.766795827641596
_cell_length_c 9.201831603118345
_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 0.136590997125233 0.086543323477532 0.211477178898080
C2 C 0.168070145287812 0.043530187395603 0.348846690606428
C3 C 0.166028190733474 -0.081941901735949 0.382812652286632
C4 C 0.132454476981297 -0.168995923359207 0.280045214017263
C5 C 0.101113907338592 -0.128150755855252 0.144098564475126
C6 C 0.102355417569213 -0.001459348504054 0.106879437937246
C7 C 0.063653693916658 0.038348936615023 -0.036937791831192
N1 N 0.141862051198802 0.214028727956048 0.182062410366490
O1 O 0.067545031082300 0.149268910976673 -0.077841772303245
O2 O 0.024052325828386 -0.050123713691395 -0.119450442529112
H1 H 0.193387011350261 0.111217537837386 0.429254857079847
H2 H 0.190402926904927 -0.112083124985324 0.490540656657207
H3 H 0.129337868461102 -0.267323431861104 0.306511616086052
H4 H 0.072167611123316 -0.194277680616142 0.064694876747158
H5 H 0.105518637785383 0.233991625823398 0.085706175913184
H6 H 0.115001379928825 0.268805496668698 0.266080738883093
H7 H -0.001185230880253 -0.014348399147429 -0.222044367159051
C8 C 0.357807798659479 0.417238761931638 0.207215782038947
C9 C 0.324187034942033 0.463888070306635 0.340229375971611
C10 C 0.330185370853679 0.590872739054889 0.368075693681853
C11 C 0.369965501656085 0.671050719182696 0.262617856109458
C12 C 0.401943257449782 0.623631450258033 0.129370667572133
C13 C 0.396119820011407 0.496365927633752 0.098241336732036
C14 C 0.430254472467942 0.450674211428682 -0.048906596151108
N2 N 0.352547964273163 0.283690466626979 0.182388988912782
O3 O 0.422617203572614 0.334086112565938 -0.076191557126044
O4 O 0.463939185041333 0.530431722917744 -0.138548296808694
H8 H 0.294140666950354 0.400470102429437 0.422103887263268
H9 H 0.304331581011812 0.626484016227534 0.472748317086725
H10 H 0.377166918976962 0.770068943869040 0.284385004698314
H11 H 0.433959274016317 0.684891711406487 0.046990647652226
H12 H 0.387165753844310 0.268816204742732 0.079979194607064
H13 H 0.389408937540773 0.233070653117099 0.266640176753306
H14 H 0.272902816996629 0.254451709521743 0.177863708198905
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE
# Calculations by:  
# Stephen Chan, John Kendrick, Marcus Neumann and Frank Leusen
#
# Anthranilic acid
#
data_anth_rank_1
_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 15.962938967437157
_cell_length_b 11.523326971090743
_cell_length_c 7.090200839064793
_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
C0_0 C 0.558756524085444 -0.007124952685566  0.236159706147444  
C1_0 C 0.602453751448496 -0.014309681723300  0.416253081088034  
O0_0 O 0.552797110546403 -0.105304192215301  0.139416947752598  
O1_0 O 0.528485010852088  0.086391037042372  0.172544727804507  
C2_0 C 0.636698508527754 -0.121624077093248  0.473219569031600  
C3_0 C 0.612941934846861  0.085187250572783  0.534552857665555  
H0_0 H 0.521478160986446 -0.091395386848839  0.014407698627821  
C4_0 C 0.681544096762716 -0.132783627374600  0.638930384942126  
H1_0 H 0.626940864070412 -0.196310264403312  0.382311676160470  
C5_0 C 0.658243575642835  0.071160304273319  0.704763454924053  
N0_0 N 0.582364814463778  0.191735252377641  0.488351003691906  
C6_0 C 0.691641703238111 -0.035067153971052  0.755376832854719  
H2_0 H 0.708203589384660 -0.216179632453734  0.678298198739301  
H3_0 H 0.665483379167271  0.146125058279045  0.797095288760126  
H4_0 H 0.538696161725576  0.195555419400242  0.384425626594985  
H5_0 H 0.580835941316220  0.254969139131792  0.588037928528365  
H6_0 H 0.725562926287037 -0.042501755575624  0.888037964027321  
#END

data_anth_rank_2
_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 6.443480269290176
_cell_length_b 15.347173350613327
_cell_length_c 6.947266652745144
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.061263231202602
_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
C0_0 C 0.051213461988214 0.057909329131795 0.757492714848911
C1_0 C 0.092980105631823 0.100047058854288 0.957262496142347
O0_0 O 0.231288409355415 0.028379110297907 0.729040021668202
O1_0 O -0.141702822556042 0.050459763411007 0.618991924268380
C2_0 C 0.312932566306117 0.102354258425355 1.107549453218779
C3_0 C -0.083792368301955 0.139777613133462 1.003079366237765
H0_0 H 0.186432011082311 -0.001896411117970 0.586326896400320
C4_0 C 0.363468800827099 0.143912866515760 1.296395817121666
H1_0 H 0.443657527394342 0.068543430592461 1.073888654540740
C5_0 C -0.028590338999689 0.181141103316780 1.198098457387266
N0_0 N -0.299602280472752 0.141000494311543 0.864576519169511
C6_0 C 0.189655777071162 0.183353791981045 1.340654117537473
H2_0 H 0.534640963612799 0.144566613472296 1.409246208982587
H3_0 H -0.162180577264664 0.212033586460292 1.233865839485469
H4_0 H -0.340413881622128 0.100323752036076 0.740516243433853
H5_0 H -0.421743079412084 0.158744739828906 0.915052551633986
H6_0 H 0.225687122011880 0.215664333190305 1.489353384111197
#END

data_anth_rank_3
_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 5.116784095968627
_cell_length_b 12.450334804491316
_cell_length_c 11.047613643148617
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.944742397009620
_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
C0_0 C 0.134922346964750 0.031909079097246 0.382628172570284
C1_0 C -0.140330725020369 0.052161024647313 0.289451175948648
O0_0 O 0.189451680917106 -0.070152973686184 0.419680070289762
O1_0 O 0.314930325401442 0.104116913902186 0.426763959190806
C2_0 C -0.334295094102397 -0.032778529168974 0.251436761175885
C3_0 C -0.217437459623749 0.156020354213255 0.233344401031029
H0_0 H 0.390078818032442 -0.078225374170161 0.484174917785183
C4_0 C -0.593144633424487 -0.019294595093130 0.158885636449585
H1_0 H -0.277018113577251 -0.110190949423499 0.298490611036691
C5_0 C -0.483543058014773 0.167616491557110 0.137781516287194
N0_0 N -0.048060562940312 0.242934047940234 0.269049348038343
C6_0 C -0.665427643111926 0.082173689689973 0.101431188356801
H2_0 H -0.737173151096622 -0.086503173957491 0.131761780807175
H3_0 H -0.543401538637737 0.245841711602817 0.092678437607737
H4_0 H -0.092436262121486 0.308898621788145 0.211292371524937
H5_0 H 0.150217415671573 0.229910900635990 0.328439072518040
H6_0 H -0.867968054186705 0.094583083256766 0.027784313834004
#END

data_anth_rank_4
_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 5.534339543224777
_cell_length_b 4.958196003793661
_cell_length_c 23.301944323694514
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.861135138456731
_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
C0_0 C 0.463779520159568 0.738875206811480 0.938633692505878
C1_0 C 0.439249341971474 0.550173637965526 0.890142229494195
O0_0 O 0.273883937108272 0.900129243248002 0.941449378159815
O1_0 O 0.653319819153854 0.751855214975849 0.976358105465099
C2_0 C 0.227974718325248 0.557836045861614 0.847749358652959
C3_0 C 0.626364058618764 0.356659120206208 0.884525894202023
H0_0 H 0.313529971360806 1.030823368486752 0.976227268366908
C4_0 C 0.196640594955094 0.384335955171372 0.800745962026113
H1_0 H 0.088599325586712 0.706238776772286 0.852992599264469
C5_0 C 0.591323777108410 0.183650572320161 0.835526247368297
N0_0 N 0.830584749633087 0.331332969095683 0.924250291854455
C6_0 C 0.381892323840608 0.196901543172416 0.794929938528214
H2_0 H 0.031980127878351 0.393020655166534 0.768650388084727
H3_0 H 0.733747223318191 0.037801179989139 0.830530397751951
H4_0 H 0.962433693886607 0.198587644518421 0.917630442444147
H5_0 H 0.861816830296114 0.470861682208867 0.956345392678195
H6_0 H 0.363140324804128 0.060267714412601 0.757891774186272
#END

data_anth_rank_5
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
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+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 11.725504228643530
_cell_length_b 16.003381040972222
_cell_length_c 7.046825296447994
_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
C0_0 C 0.506398835075570 0.442046777185053 0.761995935278225
C1_0 C 0.512824915134370 0.399859212933984 0.578854407955899
O0_0 O 0.605248946703467 0.456774033872780 0.847261489568396
O1_0 O 0.413115202317583 0.462948357511897 0.838175360350525
C2_0 C 0.620657401604140 0.377910631674871 0.505228941322001
C3_0 C 0.412557641420340 0.379377635349689 0.473175047890832
H0_0 H 0.592083399712680 0.487453506754874 0.974018012184498
C4_0 C 0.631717319500745 0.335102694225176 0.336003048867253
H1_0 H 0.695911626159442 0.395957414278723 0.585252735642621
C5_0 C 0.426127638984951 0.334524287288422 0.301527583172110
N0_0 N 0.305652787844829 0.400667538430689 0.532084152621277
C6_0 C 0.533022738382844 0.313259036173994 0.234356506860378
H2_0 H 0.715794174489579 0.318803366398731 0.282969775291713
H3_0 H 0.349957960520847 0.318268171757595 0.220951172652499
H4_0 H 0.299911944801488 0.444173533391932 0.636570729450657
H5_0 H 0.240793923607830 0.398596751442621 0.436741859663525
H6_0 H 0.540452261326372 0.279685380289639 0.100538487522551
#END

data_anth_rank_6
_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 7.062105826939689
_cell_length_b 6.955881677620251
_cell_length_c 7.489012772210401
_cell_angle_alpha 104.989071198129253
_cell_angle_beta 82.456037427166819
_cell_angle_gamma 69.801981790897088
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.625283926348183 0.268128404028044 0.761679024184559
C1_0 C 0.713906705514260 0.097629362425742 0.577514598049584
O0_0 O 0.578767967825301 0.469781173720942 0.758445237699769
O1_0 O 0.589715062854613 0.233134324605818 0.917304598895188
C2_0 C 0.742259644411517 0.154934932881737 0.411541750116032
C3_0 C 0.764293898863865 -0.124978175793446 0.560219336791277
H0_0 H 0.509547838369114 0.581616019341861 0.894037267151583
C4_0 C 0.816566078131202 0.002060158520870 0.231924672539240
H1_0 H 0.699872523374652 0.325238674725011 0.427512331981820
C5_0 C 0.838270075987271 -0.278620057537656 0.374428489921497
N0_0 N 0.746739761827082 -0.193530788051034 0.713835754300234
C6_0 C 0.863222626437225 -0.215974821179493 0.215131135322673
H2_0 H 0.835149513038440 0.050311808641429 0.106010234743733
H3_0 H 0.875700623040982 -0.448729032891260 0.358945448757896
H4_0 H 0.668863422098673 -0.076507059488967 0.841808425827142
H5_0 H 0.736921752913940 -0.339514741289925 0.693724316952532
H6_0 H 0.918626131715059 -0.337501031561755 0.073944497407114
#END

data_anth_rank_7
_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 5.061874976101613
_cell_length_b 5.267747295635851
_cell_length_c 23.878514211128213
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.840431925394071
_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
C0_0 C -0.768544197364679 1.004066354183651 -0.060314606314057
C1_0 C -0.960824528911465 1.002957097765204 -0.108508116773809
O0_0 O -0.597417592448687 1.195884851009404 -0.057357356634477
O1_0 O -0.760520476899346 0.833889435656989 -0.023014888375984
C2_0 C -0.943664234260513 1.187587348314926 -0.150917974031748
C3_0 C -1.166903704912563 0.816623306347006 -0.113952225867055
H0_0 H -0.461512059530797 1.173191234109713 -0.023260813076080
C4_0 C -1.119185859526714 1.193535556692799 -0.197784816505180
H1_0 H -0.785386269218262 1.326688684352441 -0.145933652010949
C5_0 C -1.344703369536448 0.826839576181078 -0.162337941033649
N0_0 N -1.200171892078623 0.637385237792590 -0.074552377830144
C6_0 C -1.321656272620546 1.010387603811453 -0.202919665467418
H2_0 H -1.099571146548221 1.336700353555992 -0.230072482343449
H3_0 H -1.503352955414283 0.687036281697764 -0.166476522011220
H4_0 H -1.341275752910703 0.502183009081826 -0.080875855432715
H5_0 H -1.059770166582503 0.621691937375333 -0.042410521734568
H6_0 H -1.463322246418640 1.012527349620223 -0.239319013341767
#END

data_anth_rank_8
_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,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 16.169121128964129
_cell_length_b 7.051204815421895
_cell_length_c 13.148478517066945
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.815350727347266
_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
C0_0 C -0.620146728668955 0.138207639515649 0.253725705208460
C1_0 C -0.713260521927594 0.138522359539836 0.261999165438056
O0_0 O -0.621458319425203 0.139194956868424 0.355959550583774
O1_0 O -0.541782038869930 0.136497487137884 0.157561277269786
C2_0 C -0.796279138196979 0.144351467750997 0.374369058845154
C3_0 C -0.722767114417061 0.129689036960228 0.159735541686988
H0_0 H -0.552844130558121 0.140899145188607 0.343500976449274
C4_0 C -0.886820599310111 0.140045452421264 0.388646985522717
H1_0 H -0.787707269821865 0.154125442216786 0.451013481791597
C5_0 C -0.816445018147215 0.123670684316162 0.176606564754264
N0_0 N -0.646255847013946 0.129650620311918 0.048376432134187
C6_0 C -0.896007471515776 0.128688868466712 0.288177535207738
H2_0 H -0.949764042127933 0.145773195882611 0.476006483478514
H3_0 H -0.824647102050749 0.115034622082106 0.099331193797259
H4_0 H -0.655622598065640 0.075910935128159 -0.016752548284573
H5_0 H -0.580792422166554 0.112931988014950 0.040236038511083
H6_0 H -0.967218782023374 0.123789504817891 0.298697325822385
#END

data_anth_rank_9
_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 7.210582741064522
_cell_length_b 11.322465711050414
_cell_length_c 8.071980402415974
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 74.208020597494269
_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
C0_0 C -0.866618987729382 0.495987813767534 0.758001959454080
C1_0 C -0.777329127125238 0.483802768399043 0.573911250867721
O0_0 O -0.882958979006994 0.396453928310254 0.848075694494812
O1_0 O -0.927383044820434 0.592784469651900 0.830797332899055
C2_0 C -0.713153431836725 0.371110234207873 0.508192643910444
C3_0 C -0.757571037987783 0.581451688798367 0.458075940225593
H0_0 H -0.954045997554600 0.409088182709711 0.975645555523447
C4_0 C -0.631085147225398 0.352206160414157 0.334832860964513
H1_0 H -0.731762603330430 0.297969414018358 0.598289058520830
C5_0 C -0.676432024931086 0.559334449192571 0.280333077447567
N0_0 N -0.812219635393708 0.693186639248954 0.511762025773333
C6_0 C -0.615158793781980 0.447561390341312 0.221008404964208
H2_0 H -0.583547344769287 0.264441390884682 0.287660697553734
H3_0 H -0.665576324466918 0.632660510341977 0.190551562924138
H4_0 H -0.899609193400970 0.703112444997252 0.632871070135720
H5_0 H -0.822989402574863 0.754387403310312 0.422859356776701
H6_0 H -0.556065599140294 0.432691767316096 0.083475976623207
#END

data_anth_rank_10
_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 8.146329376527234
_cell_length_b 4.064661637784110
_cell_length_c 19.956993891905650
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.333727505932117
_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
C0_0 C -0.143127410593055 0.307286459450584 0.058297164638851
C1_0 C -0.257681454414435 0.161732560055557 0.100769815356855
O0_0 O -0.213100990142995 0.450380980531972 0.002226327552302
O1_0 O 0.012229210913886 0.297070746473721 0.073184306233518
C2_0 C -0.428745918470571 0.169226472746127 0.078150860571537
C3_0 C -0.200890622301098 0.007259011010001 0.163602607771420
H0_0 H -0.126279751691235 0.544882651975562 -0.025886331988113
C4_0 C -0.543048894803359 0.026266653066836 0.114721813290316
H1_0 H -0.470175196443694 0.288438133758456 0.030344325814018
C5_0 C -0.319717557229498 -0.136159436683658 0.200146641399470
N0_0 N -0.036554651675588 0.001780267536554 0.190760238100750
C6_0 C -0.486701813968133 -0.129144780618174 0.175972977580378
H2_0 H -0.673945107651724 0.030651769906272 0.095437348666724
H3_0 H -0.277684678773315 -0.257182344027994 0.247949778436629
H4_0 H 0.044243881177656 0.056836596031383 0.157415047921754
H5_0 H -0.003101768377686 -0.176429950354700 0.226182204123516
H6_0 H -0.573666924104449 -0.248137920178379 0.205355678857491
#END
#
# Benzoic acid
#
data_benz_rank_1
_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 5.441399459901885
_cell_length_b 5.043276380211217
_cell_length_c 21.837228546602912
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.191841265772723
_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
O0_0 O  0.788321782506414 -0.764294546431430 0.488654767935531
C0_0 C  0.901547405364074 -0.725556813008785 0.443471725525229
O1_0 O  1.097930476835433 -0.863418904174047 0.433507660488615
C1_0 C  0.821351472964029 -0.518410952082949 0.396840094407465
H5_0 H  1.139802538537217 -1.010876760993447 0.466717185457028
C2_0 C  0.614030540553755 -0.361509077031149 0.403323582723004
C6_0 C  0.950286208093406 -0.479044956301417 0.346409814220777
C3_0 C  0.536538784212686 -0.167191779338943 0.359417155297297
H0_0 H  0.515747069069963 -0.392426824270175 0.442795827136321
C5_0 C  0.871720783722583 -0.285298556188850 0.302650925896525
H4_0 H  1.112798465430738 -0.599665564137893 0.342422894767278
C4_0 C  0.664590651425761 -0.129438782709613 0.309007263418143
H1_0 H  0.376758836642322 -0.044423191541068 0.364945221269928
H3_0 H  0.973229554323721 -0.254307689514265 0.263747478535380
H2_0 H  0.603160820653230  0.022658799470187 0.274791340551786
#END

data_benz_rank_2
_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 5.495181897921185
_cell_length_b 5.059639203186731
_cell_length_c 21.627177656084363
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.328010458555354
_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
O0_0 O 0.085243078842923 0.631274301797971 0.436562083694613
C0_0 C -0.098648986885166 0.770088761928369 0.442144778010719
O1_0 O -0.229833959811406 0.742104336738095 0.488190801273906
C1_0 C -0.183857562627785 0.980746256879273 0.396587990143499
H5_0 H -0.164476508363607 0.586878605548715 0.517732757768607
C2_0 C -0.053090338306192 1.025486459859387 0.346577577859970
C6_0 C -0.391092217224554 1.134502479471682 0.402837464129664
C3_0 C -0.129579184067782 1.221302552303017 0.302972937389438
H0_0 H 0.109153571581096 0.906301588877019 0.343138232924611
C5_0 C -0.466550607436394 1.331402078410971 0.359148721635028
H4_0 H -0.491290420910333 1.099942214535195 0.441890262616144
C4_0 C -0.336552883351158 1.374259675847459 0.309120477303292
H1_0 H -0.026706702313307 1.256525798192317 0.264373039620951
H3_0 H -0.626035545365208 1.451974161037107 0.364728098634565
H2_0 H -0.396148552717457 1.528166028671488 0.275034371367531
#END

data_benz_rank_3
_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 5.199235426586369
_cell_length_b 5.351934823017638
_cell_length_c 21.264091978868127
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.191307015012768
_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
O0_0 O -0.230379556460846 0.795204549859087 -0.011113245326791
C0_0 C -0.257531286345815 0.936569099535743 -0.057151813674964
O1_0 O -0.118643724015519 1.139990602989582 -0.067552975432796
C1_0 C -0.451077757938332 0.884716481981504 -0.104272875937268
H5_0 H -0.980794916748139 1.160630162243286 -0.034066527618299
C2_0 C -0.614863454113933 0.678019699509226 -0.095876779220654
C6_0 C -0.470817758407902 1.039298254764134 -0.157038858221734
C3_0 C -0.798267721601401 0.628130545096965 -0.139821443780722
H0_0 H -0.598109316166911 0.558490027569080 -0.054877569791885
C5_0 C -0.653065808586050 0.987616808489418 -0.200989659587047
H4_0 H -0.343451851266283 1.199358767804623 -0.163083648193218
C4_0 C -0.817399736023791 0.782885663648046 -0.192268402861087
H1_0 H -0.926395690764480 0.468764286135815 -0.132783766258379
H3_0 H -0.664645198622441 1.107250682869534 -0.242161798837685
H2_0 H -0.960644109221795 0.743875584722929 -0.226634024797859
#END

data_benz_rank_4
_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 5.223277741941970
_cell_length_b 5.405753429854036
_cell_length_c 21.105615161968906
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.013966514878504
_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
O0_0 O -0.111994015689635 0.375124861040540 -0.564602113357407
C0_0 C -0.252202448149212 0.562027064337837 -0.558456255817698
O1_0 O -0.238383044667835 0.720836974206826 -0.511293723375437
C1_0 C -0.448206323150141 0.619999534820833 -0.604469900704356
H5_0 H -0.093021571802322 0.673961813719247 -0.481492840116860
C2_0 C -0.471078578211869 0.464951949273984 -0.657076995181953
C6_0 C -0.609640345666355 0.825989376068042 -0.596081986791325
C3_0 C -0.653850562325026 0.515405501142430 -0.700901469889343
H0_0 H -0.344884003512515 0.305653211390817 -0.662755227465544
C5_0 C -0.793958126385385 0.874811226126897 -0.639850988424175
H4_0 H -0.591112973865358 0.946166481092830 -0.555288858346520
C4_0 C -0.815929661915631 0.719493173642556 -0.692163226177176
H1_0 H -0.667927906405034 0.395430615322166 -0.742004702483235
H3_0 H -0.920230902769859 1.033730028535861 -0.632621397512447
H2_0 H -0.959710005806026 0.757344528394756 -0.726435134136228
#END

data_benz_rank_5
_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 6.344307372872174
_cell_length_b 3.890656654833794
_cell_length_c 25.030602014437036
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.113691981339798
_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
O0_0 O -0.090828246235327 0.423385524060775 0.433051228725297
C0_0 C -0.246017887220336 0.596433645661928 0.441112785865052
O1_0 O -0.248753432976646 0.719887585202025 0.490035312704503
C1_0 C -0.441145934573737 0.674731849285187 0.395634815844615
H5_0 H -0.107844090624448 0.652767849887736 0.520122113884744
C2_0 C -0.442332626509004 0.585255097132764 0.341291759881255
C6_0 C -0.624477022918114 0.831818222419673 0.406457509307459
C3_0 C -0.626464208358840 0.650772633788205 0.298261360020348
H0_0 H -0.298536166610438 0.462888421334644 0.333749543378760
C5_0 C -0.808558299708408 0.896543492436087 0.363267913490380
H4_0 H -0.622100920568272 0.901079673870858 0.448657944529674
C4_0 C -0.809439819208113 0.805559389433500 0.309309868377980
H1_0 H -0.627939893533776 0.578795621327357 0.256106043798569
H3_0 H -0.949907203040846 1.020032324242580 0.371941355708381
H2_0 H -0.953517690908203 0.855706391265656 0.275519220671167
#END

data_benz_rank_6
_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 8.820260138174612
_cell_length_b 5.073965031165355
_cell_length_c 13.629929723385601
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.801721643646289
_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
O0_0 O -0.502826377301785 0.184507833162210 0.096815842864397
C0_0 C -0.614391145637286 0.281428915927337 0.057203316934427
O1_0 O -0.659424541985576 0.201368585489811 -0.028811509199405
C1_0 C -0.704821910131599 0.497160270737294 0.104431895015054
H5_0 H -0.591531524709363 0.047094469558425 -0.054636945433864
C2_0 C -0.664292136322978 0.593183412723646 0.195832342944481
C6_0 C -0.829885330751224 0.605006556542193 0.059452287236048
C3_0 C -0.747361404176242 0.796500775555963 0.241433572130081
H0_0 H -0.567221082148118 0.508947959314411 0.230345253800428
C5_0 C -0.913824981218271 0.806040347473514 0.105919618575999
H4_0 H -0.859765371960924 0.530567176783759 -0.011724682373611
C4_0 C -0.872019429458014 0.902964962486550 0.196517116121369
H1_0 H -0.713704639984740 0.872182012810273 0.311714489390350
H3_0 H -1.012466267832278 0.887545603602195 0.072038694773619
H2_0 H -0.937314500756558 1.061385972173452 0.232249092732265
#END

data_benz_rank_7
_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 6.022474138669151
_cell_length_b 16.188009576268289
_cell_length_c 6.755791935898038
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.276015697486855
_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
O0_0 O  0.835290350635692 -0.051499537504583 0.104102691765196
C0_0 C  1.037696898357524 -0.059853717072391 0.249634481967899
O1_0 O  1.237553704490169 -0.032286632053644 0.235449246265987
C1_0 C  1.069089768744505 -0.102509031829502 0.452354443202209
H5_0 H  1.201404605130546  0.000021047441555 0.093707386233546
C2_0 C  0.868429946791637 -0.136861132063119 0.479177210198476
C6_0 C  1.296000378018775 -0.107987389475364 0.617571301257344
C3_0 C  0.896596673875686 -0.177775347393305 0.668393603345769
H0_0 H  0.692355521274132 -0.130172124991938 0.351743022120653
C5_0 C  1.322653684596615 -0.148253059225929 0.807405517541993
H4_0 H  1.449021575215623 -0.079084020556390 0.597587898490549
C4_0 C  1.123393555085276 -0.183528648985135 0.832533691008850
H1_0 H  0.741611705991711 -0.204782627249103 0.689627219657899
H3_0 H  1.498423994043299 -0.150196628576051 0.936879988936914
H2_0 H  1.143691507918359 -0.214942238511547 0.980905260197044
#END

data_benz_rank_8
_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 5.802087172321394
_cell_length_b 16.503300577881120
_cell_length_c 6.855171034317022
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.087439524018137
_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
O0_0 O -0.794411785791106 0.023932852604034 0.228236975710105
C0_0 C -0.981095104692159 0.057580495470624 0.242074010232039
O1_0 O -1.198941920436259 0.057809656541741 0.089466917338301
C1_0 C -0.969720842760468 0.101020253221254 0.434347630915337
H5_0 H -1.194599323505581 0.023958928987844 -0.037305826609143
C2_0 C -0.744469153852610 0.103217835461764 0.603653468713920
C6_0 C -1.178738092792045 0.139139636149651 0.449660599423153
C3_0 C -0.727174229214665 0.144397260576988 0.785675453543218
H0_0 H -0.585883498585823 0.071415384966471 0.591564559694415
C5_0 C -1.159603141726946 0.180761270765417 0.631486393874246
H4_0 H -1.354763228870563 0.134999729654991 0.320205177258342
C4_0 C -0.934169264360723 0.183553602015940 0.799342267489865
H1_0 H -0.552679961290331 0.144595314610530 0.917581547182144
H3_0 H -1.321160928015023 0.210579907340422 0.643711977925309
H2_0 H -0.921213136015011 0.215761755157894 0.941518564010244
#END

data_benz_rank_9
_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 7.889906256534128
_cell_length_b 6.384598126757216
_cell_length_c 12.768190952870521
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 73.401670736223906
_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
O0_0 O -0.511635137413067 0.158410741034079 0.102086807399994
C0_0 C -0.618633695698940 0.247024528392789 0.060936864284310
O1_0 O -0.661112812874374 0.172838962463379 -0.024815288930356
C1_0 C -0.706753903996229 0.445247178235071 0.106201327979130
H5_0 H -0.589181216528528 0.037973832783449 -0.053389122485955
C2_0 C -0.675751743065897 0.530015446026598 0.200352324739532
C6_0 C -0.818172044506782 0.550022459263454 0.055383665282160
C3_0 C -0.755752035241346 0.717746078604138 0.243143816278459
H0_0 H -0.588279909379789 0.448364167461018 0.238755728255062
C5_0 C -0.898506046995269 0.737384371707566 0.098673264669363
H4_0 H -0.839182447482901 0.483987500903406 -0.018376288508928
C4_0 C -0.867021297423921 0.821461062289322 0.192462268907262
H1_0 H -0.729313600149610 0.783238145818080 0.315565023896472
H3_0 H -0.985405474859552 0.818728175339869 0.059471258639736
H2_0 H -0.928921874955727 0.968697142310311 0.225843637882725
#END

data_benz_rank_10
_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 6.379314188870726
_cell_length_b 3.919208301946414
_cell_length_c 24.830334904767017
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.919955461971355
_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
O0_0 O  0.768020349852503  0.792316535461156  0.990198866666170
C0_0 C  0.752091247947458  0.904184829182878  0.942119974818240
O1_0 O  0.903228414809252  1.092173374539014  0.928929876809983
C1_0 C  0.559470252428780  0.833523220634207  0.895638931909089
H5_0 H  0.035101775975855  1.131026854563260  0.963276716963917
C2_0 C -0.621124256241141  0.674226901491291  0.907004424641115
C6_0 C  0.555727540104961  0.926253465441029  0.840832854901913
C3_0 C -0.805057216734247  0.611543617910974  0.863874664042353
H0_0 H -0.616229551706315  0.601862455525184  0.949602665790290
C5_0 C -0.628375299966889  0.862150760652255  0.797874595682797
H4_0 H  0.696905728778103  1.049729352818519  0.832553359026781
C4_0 C -0.808720269003471  0.705909121484880  0.809460652605822
H1_0 H -0.944878905351856  0.487243068584566  0.872739957240572
H3_0 H -0.631542380210754  0.936674370338375  0.755405216405278
H2_0 H -0.952924325804497  0.657062126149163  0.775784283169452
#END
# 
# 1:1 Anthranilic acid:paracetamol
#
data_anth_para_rank_1
_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 10.626809766130293
_cell_length_b 9.536105916863079
_cell_length_c 17.145977298159288
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.343166031022228
_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
C0_0 C -0.914979822579046 0.877993900722016 0.547961325556781
C1_0 C -0.847198945788717 0.784814631569732 0.583201457179067
O0_0 O -0.832983906740133 0.898677336990710 0.456378552466422
O1_0 O -1.042878478622010 0.934195110499949 0.600718947449908
C2_0 C -0.694827163884495 0.744402030701631 0.522477955666875
C3_0 C -0.930791208316825 0.735334094762034 0.677238289654087
H0_0 H -0.885976808626497 0.967039155155619 0.436978313097420
C4_0 C -0.624464603066305 0.658568809582349 0.552362049926757
H1_0 H -0.632078799100668 0.785935096916191 0.451558336979844
C5_0 C -0.857406234577546 0.648059272361758 0.706467926214819
N0_0 N -1.084103224427736 0.762473947538429 0.739019893049752
C6_0 C -0.706928315778963 0.610942979979074 0.645293433802258
H2_0 H -0.505606082052915 0.632020500141095 0.504920954591816
H3_0 H -0.921405590210188 0.610359685440385 0.778523388066660
H4_0 H -1.118590999931631 0.851518622508331 0.723133284125601
H5_0 H -1.128761385106148 0.745836958761388 0.809620708218562
H6_0 H -0.652107788218835 0.545973635261851 0.670507512201535
H8_1 H -1.067264446888293 0.587503361177666 0.500242036396602
C7_1 C -1.077280850710204 0.634188525834167 0.445682991959646
C6_1 C -1.206457569991924 0.736642063606143 0.483723602846346
H6_1 H -0.970987710936059 0.687213065285018 0.394550072000144
H7_1 H -1.093357627357205 0.550199244779654 0.408254940776548
N0_1 N -1.291891681111653 0.750764961569657 0.578119838820806
O1_1 O -1.230436343605827 0.802138854755748 0.429727899774535
C0_1 C -1.419872785071597 0.835534539911370 0.635545986779945
H5_1 H -1.258054884725361 0.691012187860794 0.613346948240624
C1_1 C -1.489710402966687 0.824565060564209 0.732819710530748
C5_1 C -1.480541982040554 0.927891332713077 0.601129986473320
C2_1 C -1.615996242865914 0.904717868682432 0.794239995366196
H0_1 H -1.445838730316570 0.751058175379333 0.760783052611663
C4_1 C -1.607791603067006 1.007702439778020 0.662589181679933
H3_1 H -1.427316099143856 0.936628006639865 0.526164044189297
C3_1 C -1.675341440589807 0.997294427930989 0.759294072350598
H1_1 H -1.670149453262109 0.895525060187687 0.869611428419944
H2_1 H -1.654626023371677 1.077802037472096 0.634690109864572
O0_1 O -1.797444621681477 1.077174791371000 0.822757150817709
H4_1 H -1.833057561320079 1.140876843097267 0.791102253057332
#END

data_anth_para_rank_2
_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 13.295318155731273
_cell_length_b 6.235894347772030
_cell_length_c 17.769082198844394
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.597308909801853
_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
C0_0 C -0.012486981738553 0.748505264918073 0.939756831836044
C1_0 C -0.022666469992981 0.941778266617822 0.895105930165710
O0_0 O 0.080627798462542 0.710167886463711 0.952010150132259
O1_0 O -0.087296989844952 0.625340464006201 0.965070439483374
C2_0 C 0.062771059868422 1.078892765074874 0.872241279253973
C3_0 C -0.117175257128101 0.993965207877689 0.873859780682355
H0_0 H 0.079434294927961 0.574620720024704 0.985484304313706
C4_0 C 0.056660368072259 1.263176328111149 0.830039403324275
H1_0 H 0.134419310488170 1.037165041275998 0.888775411763160
C5_0 C -0.121004745614479 1.180089691542456 0.829364838617062
N0_0 N -0.205560700396627 0.873813996712083 0.896829064281326
C6_0 C -0.036181373872421 1.312881815814051 0.808558877105449
H2_0 H 0.123184322846005 1.367711567049458 0.813766765425941
H3_0 H -0.192394867894264 1.217355390298199 0.811325987870825
H4_0 H -0.193326741030508 0.724763710745667 0.916635938428804
H5_0 H -0.258617728960757 0.887096278392461 0.862866278885420
H6_0 H -0.041973209975074 1.456682748772050 0.775029290808335
H0_1 H -0.282866072991434 0.648608569176294 1.049301646595078
C1_1 C -0.315888881436128 0.717707099195704 1.105390201119121
C0_1 C -0.354747293788087 0.927288152420585 1.110398883775471
C2_1 C -0.318569048208274 0.597171209787915 1.171692146661770
C5_1 C -0.393861686546685 1.016269012911374 1.183070336882901
N0_1 N -0.349527395033024 1.047283505958086 1.041951365789745
C3_1 C -0.361338926227902 0.684169763638344 1.244131009325384
H1_1 H -0.288353775272503 0.434364881996087 1.167599731158675
C4_1 C -0.397731883355356 0.895628404402890 1.249400008295259
H3_1 H -0.421019069234172 1.180947921101760 1.188258185379446
C6_1 C -0.421628055421204 1.184812034364310 1.027164437567460
H5_1 H -0.291983621180609 1.005404496581869 0.995479074607591
O0_1 O -0.365378571201698 0.559825468856245 1.308197622401148
H2_1 H -0.429270833498858 0.965511541454634 1.305662265788957
C7_1 C -0.396078212339404 1.297730731834601 0.950722891997369
O1_1 O -0.506026225940603 1.220981771278693 1.072892228092938
H4_1 H -0.420250424102940 0.616307333178117 1.352262993656955
H6_1 H -0.411419698455737 1.469828962390486 0.959410444404361
H7_1 H -0.316321253658822 1.272836538589758 0.920202736218996
H8_1 H -0.447590577350836 1.239801310950842 0.914464262572919
#END

data_anth_para_rank_3
_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 9.221226892490048
_cell_length_b 11.503512207342062
_cell_length_c 16.809114577976040
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 124.550420912974175
_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
C0_0 C -0.576748971414399 0.370956878184168 -0.460197127589642
C1_0 C -0.642173532595629 0.272726884296874 -0.433716171080577
O0_0 O -0.605344031365957 0.364281022122595 -0.546744289160957
O1_0 O -0.497594196375526 0.456739952394371 -0.405328590684137
C2_0 C -0.744427024656248 0.186405255833431 -0.503274225383568
C3_0 C -0.599397455746909 0.259648264637439 -0.338443317223471
H0_0 H -0.560328460915272 0.437460324862639 -0.561615074916835
C4_0 C -0.802781171791738 0.089376846534406 -0.480684464831816
H1_0 H -0.775523072440989 0.197037797273459 -0.575636704862378
C5_0 C -0.655570404290334 0.158343494639901 -0.316118892891826
N0_0 N -0.515022351524653 0.345220639602049 -0.268653137576925
C6_0 C -0.756021779245217 0.075346357113893 -0.386011170282949
H2_0 H -0.879347069009172 0.023165203132795 -0.534910633892987
H3_0 H -0.619995295793024 0.147823916902513 -0.242676349800252
H4_0 H -0.442738363282038 0.318757250934939 -0.196846891386486
H5_0 H -0.459804106014420 0.408749426739003 -0.285641542379821
H6_0 H -0.799399510107516 -0.001670980256933 -0.367330099054604
H7_1 H -0.745212213699796 0.575514475540115 -0.409061150968312
C7_1 C -0.850725950551936 0.639979730210687 -0.448274914637051
C6_1 C -0.789630658617775 0.734889029058614 -0.484476021276422
H6_1 H -0.875007396016985 0.677095427686119 -0.396768359844176
H8_1 H -0.970079889432010 0.596374806885353 -0.506300798684160
N0_1 N -0.878592306850008 0.743496849226962 -0.581975765733956
O1_1 O -0.664250464373218 0.800139365994220 -0.427296025631484
C0_1 C -0.856392989994590 0.828125205103549 -0.635218688854999
H5_1 H -0.984754867070380 0.689073184404342 -0.621869905738979
C1_1 C -1.000490114640204 0.851269524180312 -0.729817480124627
C5_1 C -0.698926999393591 0.889221668033554 -0.598174827884747
C2_1 C -0.988686571493123 0.935165498817523 -0.785327521741859
H0_1 H -1.122940524962309 0.803398374053268 -0.759952124658164
C4_1 C -0.686875596177842 0.973174237511885 -0.653924124568784
H3_1 H -0.586744068404570 0.871863408484387 -0.525284565838321
C3_1 C -0.832092515450057 0.996967969744039 -0.747548099403278
H1_1 H -1.100802592569973 0.952990179681591 -0.858459772544685
H2_1 H -0.563920965714024 1.020411058140124 -0.624040711598533
O0_1 O -0.828255123121070 1.079757653745525 -0.805085020048525
H4_1 H -0.703541740416663 1.100265704822551 -0.781881573830437
#END

data_anth_para_rank_4
_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 4.803666613568779
_cell_length_b 10.474970274808062
_cell_length_c 14.491044918266777
_cell_angle_alpha 101.974378260940654
_cell_angle_beta 90.626782289799522
_cell_angle_gamma 86.399393775988699
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.213383455302193 0.024158308503546 0.412433830168297
C1_0 C 0.003439078822197 0.040361407978400 0.340793121379938
O0_0 O 0.370302427669616 -0.086117014005142 0.393539026860919
O1_0 O 0.242640598531382 0.109239542204424 0.486831085714822
C2_0 C -0.012458788109077 -0.059494086707651 0.259470186135974
C3_0 C -0.181287699285396 0.153847811433750 0.350531833750203
H0_0 H 0.522527004386066 -0.090302611812570 0.444035536101149
C4_0 C -0.203177161359412 -0.049745870071622 0.188529669440801
H1_0 H 0.130548893706112 -0.145495599453194 0.253547758088212
C5_0 C -0.372692586351645 0.162079008525165 0.277482594079509
N0_0 N -0.174440357481345 0.259177010973445 0.427102754416301
C6_0 C -0.384378540905940 0.062137891334210 0.198385648769790
H2_0 H -0.209703370153036 -0.128546405056356 0.126675662664799
H3_0 H -0.514207815424571 0.248668332288166 0.283942204261894
H4_0 H -0.089397530225204 0.235159761799668 0.486527930947390
H5_0 H -0.357326024503385 0.315928201352819 0.438112662794216
H6_0 H -0.538949484224176 0.071337365327009 0.144211042545244
H4_1 H 0.091864048862228 0.366515039385156 0.416889818705591
O0_1 O 0.256074742294009 0.422982392189624 0.423128393123258
C3_1 C 0.286386308835225 0.475244694644601 0.344888256801535
C2_1 C 0.134481068104904 0.435645694606451 0.261799503819990
C4_1 C 0.485778327370627 0.567899914974264 0.348201707072580
C1_1 C 0.181217329010415 0.488380626265297 0.183121713272313
H1_1 H -0.019150700605824 0.362606460038559 0.258448489895263
C5_1 C 0.530466948986907 0.620918589710196 0.269673422924876
H2_1 H 0.606345642234131 0.596235643453183 0.412379472651998
C0_1 C 0.379096110774504 0.581668240311324 0.186648804396750
H0_1 H 0.069008906510908 0.455472158106445 0.117868783036620
H3_1 H 0.684953505677616 0.693284326125428 0.272423256887079
N0_1 N 0.439041776834797 0.634948295910830 0.107260843232458
C6_1 C 0.248733865356600 0.674747423282039 0.047950693163235
H5_1 H 0.645148857920983 0.648847151664359 0.096092838257907
C7_1 C 0.363212530493063 0.736580667671990 -0.027666521530187
O1_1 O -0.008014881258849 0.664741297758395 0.054319467548687
H6_1 H 0.306627285152610 0.680637261284616 -0.097210154821138
H7_1 H 0.590127560943263 0.741342349673314 -0.024472124166282
H8_1 H 0.262204189834939 0.835087813703117 -0.020381189086854
#END

data_anth_para_rank_5
_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 4.784819293301513
_cell_length_b 27.822888498503406
_cell_length_c 11.415112564145643
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.767482627123030
_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
C0_0 C 0.744210825363605 0.954753372636030 0.954483490614913
C1_0 C 0.921165511176666 0.918134643945591 0.918899366440825
O0_0 O 0.685536743162832 0.945651937699419 1.057338646855806
O1_0 O 0.653134409638165 0.992330483932126 0.891383561399061
C2_0 C 1.015355769648443 0.877279157026769 0.995042063791138
C3_0 C 0.997045828709227 0.922477297791563 0.809255300489061
H0_0 H 0.549376100011254 0.971652320862920 1.073987690539486
C4_0 C 1.177076779036944 0.840949941781827 0.964881938427059
H1_0 H 0.956796901742733 0.874900752416603 1.078959313851065
C5_0 C 1.158534664557919 0.884913507024483 0.779592982709114
N0_0 N 0.909895279350669 0.961352348450420 0.727649114810084
C6_0 C 1.247289122991795 0.844960432280764 0.855816237575674
H2_0 H 1.247699345402603 0.809908598191966 1.025601973296173
H3_0 H 1.215027622714377 0.887673743206387 0.695184333424745
H4_0 H 1.044001782772437 0.966817864522552 0.675324854531756
H5_0 H 0.865233770237828 0.991697647279571 0.768367496637614
H6_0 H 1.373085649975307 0.816682328697189 0.830020664125668
H4_1 H 0.537447070454739 0.957461723398603 0.623149972616180
O0_1 O 0.321611643728110 0.961221004316509 0.570770207656847
C3_1 C 0.222034063002483 0.922676955403964 0.493034950014586
C2_1 C -0.061957027269236 0.925427775324663 0.403361514474333
C4_1 C 0.389296557834550 0.880575684711147 0.503748499277934
C1_1 C -0.175695693498216 0.886592195059024 0.325092930396305
H1_1 H -0.192459624268416 0.957944021565562 0.397407132328461
C5_1 C 0.273990245667290 0.841782263479368 0.425373293413079
H2_1 H 0.609906017700367 0.878061276261104 0.573645824989172
C0_1 C -0.009241555683044 0.844430956804716 0.335514050190361
H0_1 H -0.396495867744212 0.888792781263628 0.255345058433059
H3_1 H 0.403621128922727 0.809213855874512 0.433843199955602
N0_1 N -0.138620015065130 0.805186751587664 0.256659436501424
C6_1 C 0.002861048171520 0.774302224507586 0.203939905815453
H5_1 H -0.362637906208007 0.799966160738476 0.237281348961650
C7_1 C -0.193520115086460 0.738453861336697 0.114447170799417
O1_1 O 0.276224118402743 0.775482157973529 0.223188375126415
H6_1 H -0.411724528947811 0.735008823489314 0.124970631717115
H7_1 H -0.222798780196895 0.750490499065681 0.019241106740404
H8_1 H -0.081884260179558 0.703528905851374 0.127541332077059
#END

data_anth_para_rank_6
_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 4.797240164795306
_cell_length_b 8.023470988271185
_cell_length_c 19.600710960170638
_cell_angle_alpha 80.475130167706482
_cell_angle_beta 89.571709944203235
_cell_angle_gamma 107.068014215732518
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.737172921302160 0.399929506201986 0.950264053103819
C1_0 C 0.902873837774605 0.320587812586364 0.909114722573059
O0_0 O 0.533328839429770 0.286987486088998 0.995185618684964
O1_0 O 0.781861424172086 0.564774962313355 0.943611702202871
C2_0 C 0.832783540048855 0.134706046512601 0.918522520715120
C3_0 C 1.128289535656723 0.425881734189966 0.858942861314777
H0_0 H 0.413800054182440 0.352764899712868 1.018162995330603
C4_0 C 0.973610818841002 0.052244636632159 0.879147901372761
H1_0 H 0.662348662243872 0.055406561374383 0.957360632189993
C5_0 C 1.266246130061961 0.339598172198226 0.818698175404066
N0_0 N 1.211781159621971 0.610619266605115 0.846256380192110
C6_0 C 1.189708824880257 0.156283533968716 0.828494552243145
H2_0 H 0.913974686526699 -0.091308521990254 0.886882472573204
H3_0 H 1.436702178860982 0.419678400160949 0.779693342398782
H4_0 H 1.162594510980082 0.662788054152971 0.887164601691626
H5_0 H 1.421889098206070 0.667831511387603 0.825146858510623
H6_0 H 1.300838423960553 0.093451917590985 0.796610840583923
H4_1 H 0.956278368001821 0.687392647351994 0.795528649904236
O0_1 O 0.806458553957600 0.745619256811074 0.776644243004246
C3_1 C 0.773841058222203 0.741517250889035 0.707310849608639
C2_1 C 0.616758879188216 0.846976312134401 0.671838437934656
C4_1 C 0.884699621906913 0.634249123376837 0.672167305133625
C1_1 C 0.575194694409282 0.846789253124933 0.601792987282430
H1_1 H 0.529396530533573 0.929337196245595 0.699533101533318
C5_1 C 0.844440007192939 0.635114925475268 0.601792699704851
H2_1 H 1.003540129066463 0.549922407704651 0.699878770259525
C0_1 C 0.690244361021624 0.742215987417698 0.566080956430025
H0_1 H 0.452186349651344 0.928327644570313 0.574219129767047
H3_1 H 0.926749915605681 0.549377823695063 0.575029744105946
N0_1 N 0.635666543570654 0.745125154389944 0.495061549048422
C6_1 C 0.825303987041330 0.741288860959799 0.444236840044887
H5_1 H 0.432565925075884 0.752759590905085 0.481100965587760
C7_1 C 0.719426671238061 0.757442653212982 0.371845582566121
O1_1 O 1.074985338737755 0.728191255174183 0.454628588244227
H6_1 H 0.737738032109201 0.644972776684678 0.349057429586435
H7_1 H 0.866050874412123 0.878467014064067 0.340765635820818
H8_1 H 0.493320834780518 0.761283296819290 0.370482712994453
#END

data_anth_para_rank_7
_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 11.778008181940011
_cell_length_b 8.863985529856183
_cell_length_c 13.721591972816379
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.048120420998359
_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
C0_0 C -0.562685820719029 0.346597717944567 0.570811269088238
C1_0 C -0.598856052102665 0.226365292099258 0.630310296643381
O0_0 O -0.502804902659164 0.301925678877614 0.504768145058253
O1_0 O -0.584683316006226 0.484068596889507 0.581234823059167
C2_0 C -0.568427900447557 0.076003702386220 0.614181218476931
C3_0 C -0.662298601636289 0.257137700106656 0.705110314367919
H0_0 H -0.472782533199883 0.392746721534297 0.470641338539129
C4_0 C -0.598629066121117 -0.042630625819940 0.668581646397663
H1_0 H -0.520013203850499 0.055178828185433 0.556987342059342
C5_0 C -0.691331032110185 0.134588437221396 0.760661545154160
N0_0 N -0.699869305357524 0.399921265838539 0.722618052310608
C6_0 C -0.660423600457319 -0.011655397879797 0.742430050255749
H2_0 H -0.574152567816532 -0.157466745381916 0.654411420564926
H3_0 H -0.740327087958336 0.156516790546042 0.817662196343247
H4_0 H -0.657209858702032 0.484190854494298 0.695099418127457
H5_0 H -0.716400533722548 0.416438232629046 0.792029705131973
H6_0 H -0.684815152231695 -0.103243364390265 0.786545708125643
H1_1 H -0.314479655385630 0.201656531569918 0.558118090921008
C2_1 C -0.219676293622878 0.203609348953396 0.577963954606706
C1_1 C -0.160662958148679 0.341661560099852 0.586588913086037
C3_1 C -0.158121305680426 0.067286670031450 0.593510461663301
C0_1 C -0.038397824532261 0.344480524890403 0.611358366537880
H0_1 H -0.209071735075622 0.446673383141458 0.572916819395308
C4_1 C -0.036273905504770 0.071087057868314 0.615775868496097
O0_1 O -0.217634666951460 -0.066099439365992 0.587684858890370
C5_1 C 0.022382592123677 0.207254668034541 0.624170453184346
N0_1 N 0.031855152974611 0.474745922277869 0.625348884273041
H2_1 H 0.012508414494173 -0.033363258125498 0.627224606723125
H4_1 H -0.163221110847627 -0.154477440908067 0.591587182580002
H3_1 H 0.117152930997754 0.207192713254222 0.641329566827019
C6_1 C 0.004157493710958 0.623194752888579 0.621255628145824
H5_1 H 0.119421711741947 0.451543783968738 0.646024339151921
C7_1 C 0.108648025566951 0.725825983405499 0.646624997079851
O1_1 O -0.098470986549190 0.671804779033906 0.598898105193022
H6_1 H 0.107606280014772 0.804227680222562 0.584736808008909
H7_1 H 0.190981090499887 0.663885602871512 0.660264693624467
H8_1 H 0.105362048689002 0.790377994175521 0.714106550986546
#END

data_anth_para_rank_8
_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 4.822464025555620
_cell_length_b 10.367429935305271
_cell_length_c 27.927305447631266
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.153295981826247
_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
C0_0 C -0.711831594698176 0.549377189088977 -0.455698975490497
C1_0 C -0.504759905406861 0.587000304921150 -0.419078036479838
O0_0 O -0.857466277854655 0.445246768651583 -0.445475945368742
O1_0 O -0.749575234102955 0.611335374464974 -0.494088086111684
C2_0 C -0.490060023536454 0.516126715982244 -0.376051939570388
C3_0 C -0.323170732410494 0.693557201853981 -0.425180827909939
H0_0 H -1.011090760529312 0.427101725350037 -0.470793300483375
C4_0 C -0.303968726280644 0.547832789073723 -0.339541252441876
H1_0 H -0.631805393026280 0.435507100259426 -0.371973928378037
C5_0 C -0.133613698193274 0.723365625616894 -0.387831700306739
N0_0 N -0.332631317333086 0.773427914870172 -0.465344385946231
C6_0 C -0.123444779793318 0.651691660603030 -0.345932074986288
H2_0 H -0.300590354846904 0.492229858464123 -0.306564837161236
H3_0 H 0.006966671725417 0.804334113247019 -0.392302078012448
H4_0 H -0.154400010933427 0.824534697929622 -0.470835138085837
H5_0 H -0.416238108933175 0.731361244857540 -0.495315753833744
H6_0 H 0.028400614472604 0.676892013059272 -0.318084295454912
H4_1 H -0.606597693409338 0.884799184144850 -0.458686160537250
O0_1 O -0.779036451680589 0.939538288572403 -0.460800604768036
C3_1 C -0.803875761658393 1.017370755241152 -0.421486802833865
C2_1 C -0.636492307752984 1.003354635213549 -0.380222929214140
C4_1 C -1.011859195782499 1.111558633330129 -0.422677981017980
C1_1 C -0.676236750283932 1.082791734629075 -0.340758872118983
H1_1 H -0.475002432605763 0.929916482000810 -0.378868420882653
C5_1 C -1.050555956284532 1.190639216520196 -0.383215850006158
H2_1 H -1.142048738449591 1.120862385645401 -0.454734291417935
C0_1 C -0.883578947903693 1.177005947557762 -0.341930821530491
H0_1 H -0.547020672425435 1.071265398435567 -0.308791478170286
H3_1 H -1.212093865630418 1.263954224586451 -0.384253258825657
N0_1 N -0.938479241054521 1.257128904871629 -0.302083332431000
C6_1 C -0.748461491629003 1.314009237706531 -0.272568577966270
H5_1 H -1.143788215255292 1.277947542561861 -0.296467924513183
C7_1 C -0.864846617796730 1.406663449520233 -0.236448672390532
O1_1 O -0.492915528913745 1.295689722579880 -0.275026162294641
H6_1 H -0.815357960004730 1.505466322695681 -0.247711773400006
H7_1 H -0.763087289453371 1.390463488126961 -0.201595672662247
H8_1 H -1.089783842677972 1.398100057943239 -0.232958010068964
#END

data_anth_para_rank_9
_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 15.701072955974533
_cell_length_b 4.875815183815736
_cell_length_c 22.420436443536374
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 54.689223513810802
_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
C0_0 C -0.957666261762999 0.217377387169903 0.929337692790720
C1_0 C -0.921267761752658 0.012385449512154 0.871650894894418
O0_0 O -1.040698757059119 0.360714523199394 0.946672723326123
O1_0 O -0.913161181874658 0.256437515724857 0.960705779487352
C2_0 C -0.975207124827444 -0.020075110602546 0.839203774312296
C3_0 C -0.832082361102086 -0.152666079178003 0.846975906981893
H0_0 H -1.056573282326855 0.511876648469046 0.984091604813567
C4_0 C -0.942791413790418 -0.207227153252063 0.783533871897401
H1_0 H -1.043566256269612 0.107034911520844 0.859224097634435
C5_0 C -0.799106276627499 -0.337799759977981 0.789323671210594
N0_0 N -0.774602910414957 -0.134978567760924 0.876417990989494
C6_0 C -0.853530088451802 -0.365846537704004 0.758277385107648
H2_0 H -0.986163871173976 -0.230114025979269 0.759671446708820
H3_0 H -0.729783903308259 -0.460659508369071 0.769797156080841
H4_0 H -0.731369380156590 -0.308714235267655 0.866801597914732
H5_0 H -0.818226715857952 -0.070324969525279 0.929435503732975
H6_0 H -0.825818596523115 -0.513447008230322 0.714169022017673
H4_1 H -0.696905187658871 0.169980164376623 0.851055244486341
O0_1 O -0.655700368972926 0.345265100297240 0.837513590358356
C3_1 C -0.585714242951745 0.332736839966540 0.855563889639210
C2_1 C -0.504814631049551 0.524987035784631 0.824055697396219
C4_1 C -0.593234615598716 0.137658416731228 0.904162500220645
C1_1 C -0.432092492474243 0.523627859648277 0.840697157480871
H1_1 H -0.498701867383874 0.675424936744167 0.785961302636242
C5_1 C -0.520039388662595 0.135381828454578 0.920280666986425
H2_1 H -0.655389038011851 -0.014321427171782 0.928998581320132
C0_1 C -0.439219747668231 0.328359868187435 0.889206841428033
H0_1 H -0.369494058829239 0.673350514219009 0.815942761956739
H3_1 H -0.524718550051642 -0.020506477477217 0.956756747677961
N0_1 N -0.365714694637134 0.305617641394742 0.906253690228955
C6_1 C -0.308368236397610 0.507420074198921 0.908456499039447
H5_1 H -0.350556294606177 0.107663477702535 0.913416728720829
C7_1 C -0.237749914548565 0.416840636640168 0.929980717617485
O1_1 O -0.313163940860864 0.753538480483740 0.895093981290900
H6_1 H -0.231296045694954 0.193290725260698 0.930796392409641
H7_1 H -0.269220275455338 0.498448171462725 0.984711754628913
H8_1 H -0.160134132420493 0.506877900080380 0.892482255985039
#END

data_anth_para_rank_10
_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 14.532507318538681
_cell_length_b 8.481198129134047
_cell_length_c 11.562707144911872
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 80.115765817357911
_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
C0_0 C -0.552600369218073 0.158315201777390 -0.587426885928965
C1_0 C -0.592277070646650 0.281251103023135 -0.652783008727006
O0_0 O -0.497553054587560 0.208847236410537 -0.514750499941564
O1_0 O -0.569104490150135 0.013655694581969 -0.598550666206531
C2_0 C -0.581530507467504 0.441265166544016 -0.624262204898068
C3_0 C -0.640762372268633 0.243011806438313 -0.746689756982397
H0_0 H -0.473707124743780 0.115384231893734 -0.471091965994980
C4_0 C -0.616618859178109 0.562081340821675 -0.684302795607298
H1_0 H -0.544303887960080 0.468642015910919 -0.552965800014807
C5_0 C -0.675526431137728 0.368664730847665 -0.807409880193109
N0_0 N -0.654686536507555 0.091879444821599 -0.778271384234476
C6_0 C -0.663954799122627 0.523926164845076 -0.776926212429024
H2_0 H -0.606427397610798 0.684110384442178 -0.660518054572425
H3_0 H -0.713884622782447 0.340313154859853 -0.877719440661717
H4_0 H -0.624645886602254 0.004348701027647 -0.737798613315008
H5_0 H -0.679693012534411 0.070230358671714 -0.852961622397116
H6_0 H -0.692004088947093 0.616735942540027 -0.826041774517962
N0_1 N -0.864287641255039 0.074004821237250 -0.548668955365837
C0_1 C -0.859413150638550 -0.059117153496665 -0.475866818953896
C6_1 C -0.870734204117625 0.226247344415498 -0.515288463230782
H5_1 H -0.863726146701986 0.049065231393625 -0.635830092502135
C1_1 C -0.807201766078348 -0.189156264224388 -0.523719603312566
C5_1 C -0.909966450467373 -0.068487443318693 -0.361518758765723
C7_1 C -0.886214892399888 0.343310606496464 -0.607398327937302
O1_1 O -0.865376369296201 0.267538966569315 -0.411953543885425
C2_1 C -0.808375615771907 -0.328674892542782 -0.460198156279659
H0_1 H -0.765959508038507 -0.181186967829249 -0.611489691657218
C4_1 C -0.911441472608615 -0.207950400211267 -0.298060515644627
H3_1 H -0.951099844796674 0.031188264630328 -0.323463902957617
H6_1 H -0.954674296495996 0.398904151852256 -0.579686986062528
H7_1 H -0.884553258655969 0.290287942843300 -0.693821791298020
H8_1 H -0.833323486959756 0.436200760084794 -0.614823468108995
C3_1 C -0.863269308148241 -0.340825018549902 -0.348472204959618
H1_1 H -0.766948643177845 -0.428670825071856 -0.498293057225053
H2_1 H -0.953600061528497 -0.216619800402464 -0.210851107441166
O0_1 O -0.872426834620207 -0.480549994198450 -0.288452509353022
H4_1 H -0.865991430846998 -0.573069916098082 -0.345488447411520
#END
#
# 1:1 Benzoic acid:Paracetamol
#
data_benz_para_rank_1
_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 8.573368144400561
_cell_length_b 9.458046465638160
_cell_length_c 17.009019369122729
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.768095386112151
_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
O0_0 O -0.085858195676772 0.668624176597121 -0.135981799054930
C0_0 C -0.096116420773568 0.708926891275392 -0.067971441701018
O1_0 O -0.022338973239128 0.826253000342522 -0.035662204620780
C1_0 C -0.187252957555765 0.631210173543346 -0.016564772876155
H5_0 H 0.049674007923865 0.869979449070138 -0.074535899035437
C2_0 C -0.217186523293147 0.487038089539516 -0.032265815261555
C6_0 C -0.240320741671620 0.696315282565942 0.047282071055598
C3_0 C -0.294838100378690 0.407800010340264 0.016975169003887
H0_0 H -0.175320032629734 0.437348192229678 -0.081835531558533
C5_0 C -0.321566570861657 0.616945544733111 0.095026717812880
H4_0 H -0.219066194886884 0.808534102686134 0.059013267653775
C4_0 C -0.346611768129496 0.472668872757637 0.080707728236463
H1_0 H -0.316148488076796 0.295605490951111 0.005453609962054
H3_0 H -0.365641613300947 0.667616390689427 0.143648945155275
H2_0 H -0.408609113187278 0.411253173899298 0.118916592835414
H5_1 H -0.190886560911898 0.567944542116114 -0.219972096182718
N0_1 N -0.236904071200450 0.531611726145518 -0.277261528068167
C0_1 C -0.398654438509772 0.565170062084881 -0.306873166476167
C6_1 C -0.130376755932134 0.468448827622614 -0.313976100175576
C1_1 C -0.471232041700098 0.653183055013962 -0.258237562838999
C5_1 C -0.489748644647738 0.516010601591062 -0.379742319672274
C7_1 C 0.029018202720048 0.439699889149197 -0.261109911384986
O1_1 O -0.165450571891519 0.432089026397963 -0.387095876245076
C2_1 C -0.629520932827741 0.692949343031006 -0.281995174385952
H0_1 H -0.401203601641684 0.691998897412318 -0.201595562389815
C4_1 C -0.649021203245822 0.556243594397008 -0.403602004316962
H3_1 H -0.436127524766021 0.447290569208563 -0.417904299687192
H6_1 H 0.023627675631558 0.337591146273088 -0.230982956814580
H7_1 H 0.121229450622734 0.433052343600272 -0.296688276316582
H8_1 H 0.060131599542761 0.520601359903866 -0.214570286435633
C3_1 C -0.719901493102259 0.645879674518646 -0.355391708834331
H1_1 H -0.684638293070692 0.761986649890910 -0.244410492048656
H2_1 H -0.718470933733313 0.517589212804183 -0.460384574114931
O0_1 O -0.874419198256894 0.689993876111659 -0.375474233934138
H4_1 H -0.923077804496437 0.668384798922397 -0.432178004273919
#END

data_benz_para_rank_2
_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 14.257162062024415
_cell_length_b 8.354020416062495
_cell_length_c 11.747956088416435
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.091993990764323
_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
O0_0 O -0.579885379996425 0.483745707903987 -0.083962554963621
C0_0 C -0.555426434817355 0.340478124280135 -0.079722804498329
O1_0 O -0.493257122415200 0.289813824866402 -0.017369525513369
C1_0 C -0.594273836864824 0.214597300369682 -0.146589789179368
H5_0 H -0.466327899773342 0.384933774773973 0.023452807704072
C2_0 C -0.650525502338210 0.260043508014009 -0.227068494306212
C6_0 C -0.574436944346558 0.052091076348921 -0.132465542299630
C3_0 C -0.686150890927469 0.144189741838245 -0.292584790668978
H0_0 H -0.665257981457627 0.386445230560112 -0.237622385478518
C5_0 C -0.611224388602471 -0.063550383566945 -0.197293934480496
H4_0 H -0.530174596229370 0.016246236376810 -0.071136887215024
C4_0 C -0.666934609481629 -0.017658041428960 -0.277557315014681
H1_0 H -0.730363952579432 0.179173610075263 -0.354385317279629
H3_0 H -0.595483917548049 -0.189441736950483 -0.185745985343212
H2_0 H -0.695052307659285 -0.107606710840651 -0.329216738080559
H0_1 H -0.763778586177523 0.685047985114379 -0.102985599836600
C1_1 C -0.803862575315237 0.695111890933852 -0.014711557072251
C0_1 C -0.859871752355508 0.566487168419189 0.035212518373320
C2_1 C -0.798704646654031 0.834989350044901 0.048163580203342
C5_1 C -0.908057303579448 0.577699148329681 0.150458748918575
N0_1 N -0.869805743745767 0.432385772190969 -0.035389561493707
C3_1 C -0.850609972164170 0.848578441179393 0.161549214325853
H1_1 H -0.753793283914491 0.933701609798095 0.009643246733866
C4_1 C -0.903017378145579 0.717512176549837 0.213289517160649
H3_1 H -0.951861113125192 0.479052941853219 0.190053280542556
C6_1 C -0.880269007513032 0.278385139079551 -0.000880085815193
H5_1 H -0.866597384572235 0.456334447428524 -0.122024587148251
O0_1 O -0.851874701611718 0.989357486267022 0.222066325385756
H2_1 H -0.943537748090046 0.727797109676495 0.301292552235974
C7_1 C -0.900523905137226 0.159984054864361 -0.089275725804285
O1_1 O -0.876165795200719 0.237201642354321 0.101080959710796
H4_1 H -0.856733371170523 1.082241537250616 0.167729843029715
H6_1 H -0.889319399045099 0.208523953232506 -0.177142330451088
H7_1 H -0.856200723999341 0.053335490529086 -0.088100328519427
H8_1 H -0.975615946444252 0.123054794027831 -0.064831195408845
#END

data_benz_para_rank_3
_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 14.333858340613467
_cell_length_b 8.378654068919023
_cell_length_c 11.730471502874517
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.034791171116368
_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
O0_0 O -0.495066130023762 0.695833791272587 -0.016947444330077
C0_0 C -0.554807018989802 0.661535976593062 -0.078090732262055
O1_0 O -0.586397596282449 0.515065314555695 -0.088380539320980
C1_0 C -0.594813120152574 0.784891342133302 -0.145519282056799
H5_0 H -0.551942724531231 0.433810041919558 -0.043828237009997
C2_0 C -0.572921798119531 0.945904972867336 -0.131128050336745
C6_0 C -0.652131236509038 0.742837696274863 -0.225379159741062
C3_0 C -0.608613368914079 1.063631801254199 -0.194740363942063
H0_0 H -0.527596100014636 0.977961747464595 -0.070293443460817
C5_0 C -0.686804161276094 0.860883711784912 -0.289747679387942
H4_0 H -0.668683395507507 0.617885333579511 -0.236979232195727
C4_0 C -0.665506550633388 1.021209669358726 -0.274318735880312
H1_0 H -0.591158976798996 1.188219827852140 -0.182747395841561
H3_0 H -0.731830522194117 0.828467716189040 -0.351022094587044
H2_0 H -0.692813777849907 1.112765510109613 -0.325155714001865
H3_1 H -0.234458787471654 0.686047303975496 0.103417053454437
C5_1 C -0.194948171896986 0.695994974877056 0.014771084706364
C0_1 C -0.139698185986633 0.567489409999111 -0.035755215953218
C4_1 C -0.200024794444803 0.835778531567755 -0.047871426996762
C1_1 C -0.092115943305068 0.578817458947650 -0.151379596598400
N0_1 N -0.129684435872421 0.433449739869940 0.034593710854658
C3_1 C -0.148689976563864 0.849471897706974 -0.161639794141118
H2_1 H -0.244501027356155 0.934231580990925 -0.008873072642629
C2_1 C -0.096984048437279 0.718580610716251 -0.213938846685930
H0_1 H -0.048877512255339 0.480280977551773 -0.191454149795500
C6_1 C -0.119856152430697 0.279875986623457 -0.000137009491438
H5_1 H -0.132322127625234 0.456995457900227 0.121304194615677
O0_1 O -0.147348742564138 0.989899176118878 -0.222141828219991
H1_1 H -0.056939963375728 0.728940234209957 -0.302248594324386
C7_1 C -0.098686277493744 0.161776411007680 0.087800823999757
O1_1 O -0.125117452427530 0.238906924147129 -0.101906309677547
H4_1 H -0.143206150566435 1.082846600845946 -0.167738200666360
H6_1 H -0.109836768589451 0.209689964661914 0.175960369068031
H7_1 H -0.142114709570354 0.054687615524608 0.086521557746916
H8_1 H -0.023744433607256 0.126428546869259 0.062794746032841
#END

data_benz_para_rank_4
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
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
_cell_length_a 4.493976365871228
_cell_length_b 11.328849125512887
_cell_length_c 26.640231157550456
_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
O0_0 O 0.562600544692873 0.772296077682390 0.808028429356540
C0_0 C 0.583104068081341 0.674186246052693 0.828592764550284
O1_0 O 0.449027408080487 0.577950318181012 0.812358007262131
C1_0 C 0.762308676927410 0.656341372466529 0.875038008061424
H5_0 H 0.309894895302967 0.591755328238033 0.780913668574709
C2_0 C 0.951676006180765 0.746874413548431 0.891206237256022
C6_0 C 0.734244872225389 0.553589135900610 0.903935198828327
C3_0 C 1.108338825796050 0.735774277073266 0.936003932311285
H0_0 H 0.976304603126386 0.825033410484005 0.867872076640397
C5_0 C 0.889942412940105 0.542939717516521 0.948946912940868
H4_0 H 0.585283665795064 0.483847957530188 0.891464042550586
C4_0 C 1.076650701032079 0.633897628727946 0.965037869633999
H1_0 H 1.256543878708609 0.806043602077990 0.948278915839901
H3_0 H 0.861792584468565 0.463985594056979 0.971739797205631
H2_0 H 1.199889922513595 0.625905785691276 1.000079769973096
H5_1 H 0.357945020634594 0.909499647468976 0.806882508426024
N0_1 N 0.239212334856505 0.987196987036758 0.806675222556315
C0_1 C 0.296779571886075 1.062994059525148 0.847473813462514
C6_1 C 0.051802542794889 1.001181660100712 0.767504330385825
C1_1 C 0.164567712193689 1.174010797832749 0.853906914420765
C5_1 C 0.499421307232627 1.022282305114684 0.883608078892590
C7_1 C 0.037220414795054 0.899859706823635 0.731253095364794
O1_1 O -0.105953911403284 1.092332271528610 0.761985512601913
C2_1 C 0.234823924783459 1.242051305755939 0.895785437317662
H0_1 H 0.005721812112605 1.205543349790583 0.826456955305955
C4_1 C 0.568769835528938 1.090038120637472 0.925468900954663
H3_1 H 0.603727647101660 0.936445142572601 0.878452455488539
H6_1 H 0.041482144240818 0.934162028792380 0.692862710762065
H7_1 H 0.218203237345751 0.836679641861963 0.736778823466250
H8_1 H -0.173801559462526 0.853007170804043 0.737002150352235
C3_1 C 0.434774397866102 1.200309636129078 0.931639629496027
H1_1 H 0.132555957843975 1.328380541868564 0.900913992972874
H2_1 H 0.729645946069160 1.058190709247389 0.952892024978005
O0_1 O 0.486660845393103 1.269661374134211 0.973682723009272
H4_1 H 0.674517378261372 1.245069030415778 0.991070023513399
#END

data_benz_para_rank_5
_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 14.086486487025047
_cell_length_b 13.052124310249683
_cell_length_c 15.226480033469777
_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
O0_0 O -0.401739928967095 0.043741289871553 0.542574062483625
C0_0 C -0.372809280984676 -0.042445296293911 0.518558323313770
O1_0 O -0.428001701938717 -0.110635761027427 0.479762525687911
C1_0 C -0.273932357961289 -0.075834485272831 0.534075759931102
H5_0 H -0.495450573056909 -0.081148525481915 0.471426863855604
C2_0 C -0.244057838089909 -0.174353757492331 0.509678899912620
C6_0 C -0.209701951047742 -0.008370990168431 0.574354356405134
C3_0 C -0.150962033405662 -0.204924060718184 0.525207311730088
H0_0 H -0.294570610314473 -0.226234552761948 0.479063387803945
C5_0 C -0.116372508637474 -0.039088083189736 0.589314315465780
H4_0 H -0.233613671089592 0.067596880038154 0.593790434748344
C4_0 C -0.087092854594582 -0.137276705599057 0.564728438524069
H1_0 H -0.128427537112649 -0.281852213328470 0.507545491036858
H3_0 H -0.066692945300638 0.013337294550109 0.620637181807095
H2_0 H -0.014439689245922 -0.161933759905023 0.576880431782822
H2_1 H -0.503709761852782 0.060644650200003 0.685117463704205
C4_1 C -0.497144050053716 0.129155726278949 0.725128225405347
C3_1 C -0.578764926984598 0.176646256969673 0.758295542570388
C5_1 C -0.408291342666635 0.171143854856558 0.741943306662894
C2_1 C -0.569413844063584 0.263040806479082 0.811983072003786
O0_1 O -0.668420197442122 0.143153249617048 0.738864549348897
C0_1 C -0.399028700429904 0.260013464883535 0.792808136416404
H3_1 H -0.345308924863082 0.135978341147024 0.713519327000218
C1_1 C -0.480492189564023 0.304853775780993 0.828831981661965
H1_1 H -0.632864256126739 0.297624612776193 0.840044961496222
H4_1 H -0.666670631260967 0.076232284553155 0.704745594085338
N0_1 N -0.306455906070806 0.298415074633968 0.807463761391067
H0_1 H -0.473862628402208 0.372487136839709 0.869542040350501
C6_1 C -0.281492365480068 0.395534913472869 0.827324264914817
H5_1 H -0.252713684689270 0.246494764992868 0.796363037391334
C7_1 C -0.177253404912303 0.416047501454183 0.840134139532223
O1_1 O -0.341421326490883 0.466190775544787 0.836172640506497
H6_1 H -0.152937275573625 0.471250209672364 0.790669578042270
H7_1 H -0.133387236462529 0.347155158911527 0.835404353195726
H8_1 H -0.167156056411884 0.452113178385667 0.904544180740382
#END

data_benz_para_rank_6
_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 7.412607000636301
_cell_length_b 13.396511521899312
_cell_length_c 27.755775678702616
_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
O0_0 O 0.496003416350591 0.098967341538104 0.535916140892768
C0_0 C 0.661333852971781 0.093584797962315 0.527228030045990
O1_0 O 0.732961403119383 0.022447690241952 0.500350276996779
C1_0 C 0.790938960673653 0.167822534187596 0.546160850952946
H5_0 H 0.634812717196456 -0.025453575169644 0.486915018946655
C2_0 C 0.725966052436611 0.253831072895174 0.569179840237315
C6_0 C 0.977337395104518 0.154253932059531 0.540275286603869
C3_0 C 0.846408097231825 0.325784356147023 0.585647338801830
H0_0 H 0.581297289142299 0.264112068499776 0.573462445225970
C5_0 C 1.097393928799858 0.225703093211707 0.557665394696232
H4_0 H 1.027270651477921 0.087888289903042 0.522106166147653
C4_0 C 1.032090911059293 0.311656844848484 0.580168507998744
H1_0 H 0.794648667101823 0.392617592133093 0.603028283611841
H3_0 H 1.241791049243348 0.214213126860104 0.553092050699604
H2_0 H 1.125616772043467 0.368132056086642 0.593305114681307
H3_1 H 0.379892543375425 0.115453926782458 0.626978193904655
C5_1 C 0.343445312182010 0.049690135930584 0.647637201417829
C0_1 C 0.469992650633262 0.004594914868249 0.678053025789222
C4_1 C 0.171398508816253 0.009359209106972 0.643315858107147
C1_1 C 0.423720333523124 -0.082975483704391 0.702431538479763
N0_1 N 0.646622383745417 0.044097436280572 0.684068934226742
C3_1 C 0.122012447050525 -0.075846823995702 0.669511529414850
H2_1 H 0.073331869141493 0.043782285164911 0.619325657405694
C2_1 C 0.251812883889015 -0.123860789938302 0.698020676759021
H0_1 H 0.522879331260771 -0.118657696663348 0.725635250556189
C6_1 C 0.685950192490676 0.141468026941293 0.691358197677528
H5_1 H 0.751201697673714 -0.005980443964889 0.684967158839578
O0_1 O -0.053215639219532 -0.106968610988430 0.666817380215024
H1_1 H 0.218328939871033 -0.192743310483454 0.716723333890571
C7_1 C 0.880425482059359 0.166525761045166 0.699747282436070
O1_1 O 0.565117450854229 0.207249604270165 0.692247018530999
H4_1 H -0.066927816255429 -0.177904333997698 0.679170314048002
H6_1 H 0.896027618436169 0.195557997694263 0.736479509461253
H7_1 H 0.922450717100255 0.224807608711785 0.674394749465271
H8_1 H 0.970169242949900 0.102329551146056 0.695901955088998
#END

data_benz_para_rank_7
_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 5.677770915105869
_cell_length_b 11.731759798632385
_cell_length_c 20.460187052758329
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.125158662168104
_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
O0_0 O -0.838450659405365 0.690066563461120 -0.309109247731075
C0_0 C -0.756458948049158 0.710260316488768 -0.360298048735769
O1_0 O -0.818040083938049 0.802764083408158 -0.397072466617108
C1_0 C -0.583866271764670 0.634230509241939 -0.385649903795501
H5_0 H -0.951787332061921 0.854264756595907 -0.379463792783855
C2_0 C -0.583910043460769 0.517245757737850 -0.371252309351468
C6_0 C -0.422406134858327 0.677484571139413 -0.423960802575075
C3_0 C -0.426094455143009 0.444431313025579 -0.395526280073324
H0_0 H -0.712501531974559 0.483752685248831 -0.342494930020944
C5_0 C -0.261377592371670 0.604503556673502 -0.446818170683971
H4_0 H -0.421336862274982 0.768136992452615 -0.434856273033756
C4_0 C -0.263151600638547 0.488249625286197 -0.432815692533906
H1_0 H -0.431704303011876 0.353158774560708 -0.386366052298958
H3_0 H -0.136255424002556 0.638293825875038 -0.476536818229003
H2_0 H -0.142161429181330 0.430224646857752 -0.451936231889000
H5_1 H -0.740356493860780 0.600565614716391 -0.238115430706139
N0_1 N -0.705848452728986 0.558921625323247 -0.192845573585345
C0_1 C -0.500710447407300 0.597451546714961 -0.148961537347043
C6_1 C -0.869628748518854 0.480915413660577 -0.183266751543486
C1_1 C -0.433638736657339 0.560231361887618 -0.083244588118818
C5_1 C -0.355083964873204 0.677132246106299 -0.174250276933020
C7_1 C -1.066648946787963 0.457923867916915 -0.240935755082381
O1_1 O -0.859707121989336 0.427382357377864 -0.129125543024558
C2_1 C -0.226415485955957 0.601832602780901 -0.043931844079228
H0_1 H -0.543282818571383 0.498287728979206 -0.063307299571227
C4_1 C -0.147807031338832 0.718149648454995 -0.135071106891859
H3_1 H -0.404449929539903 0.706142486244410 -0.225427110688155
H6_1 H -1.058345579832867 0.512849052375849 -0.283615183969560
H7_1 H -1.058913083364096 0.367849784925992 -0.254846190370331
H8_1 H -1.239485524765463 0.470622530652007 -0.225139641962733
C3_1 C -0.081594744094026 0.680961880473686 -0.069331684005978
H1_1 H -0.175828670878190 0.571741310288542 0.006977870146853
H2_1 H -0.034121287947591 0.779089186120078 -0.154843148283119
O0_1 O 0.123777615417795 0.724046950074658 -0.033326762704100
H4_1 H 0.143973857069605 0.701569664213427 0.013992520853900
#END

data_benz_para_rank_8
_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 13.911398497591783
_cell_length_b 13.162445327804566
_cell_length_c 15.128212279631047
_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
O0_0 O -0.970831258465799 0.378997096428041 0.992108809836349
C0_0 C -1.057858648282400 0.373859119537065 0.971506827254719
O1_0 O -1.115628473281255 0.453428950991163 0.971045778875549
C1_0 C -1.103249472602838 0.276332736126577 0.946277209763565
H5_0 H -1.078562311971212 0.518949845012254 0.987439412020117
C2_0 C -1.200226466703534 0.271629786042614 0.921347553274824
C6_0 C -1.048757797189044 0.186887618859955 0.949723436014556
C3_0 C -1.242241711142652 0.178372702249599 0.901632510151112
H0_0 H -1.242142327966987 0.341288973215603 0.918754695719097
C5_0 C -1.090477306598059 0.093972630045392 0.928519727327999
H4_0 H -0.973933291154211 0.191537392659567 0.969889512520212
C4_0 C -1.187435823069660 0.089573508165075 0.905027998169420
H1_0 H -1.318290402271022 0.174300007337745 0.884945927029609
H3_0 H -1.047601911445886 0.024780533606141 0.930027971567635
H2_0 H -1.220779932861595 0.017000214577517 0.889528386406125
H8_1 H -0.846517499397379 0.281066077003437 0.893536473210352
C7_1 C -0.806801813455443 0.213398534434342 0.872718827753414
C6_1 C -0.703596029720246 0.234927619134704 0.849666221314886
H6_1 H -0.808134311243983 0.156585154299684 0.925605144043045
H7_1 H -0.843384069361426 0.180093637358109 0.815291735676824
N0_1 N -0.680415963269552 0.332664523064809 0.832966714563526
O1_1 O -0.642683032041361 0.164643020485012 0.845761107924077
C0_1 C -0.590625966848685 0.369499074722310 0.802868722052700
H5_1 H -0.736018198461931 0.384227568905636 0.831377389277104
C1_1 C -0.503224984756399 0.319988443620127 0.819412767851224
C5_1 C -0.589933602001970 0.460198869185474 0.754314130103110
C2_1 C -0.418231760784400 0.359108105533414 0.785088595827979
H0_1 H -0.502009607852418 0.251068227559373 0.858584925056283
C4_1 C -0.504823840666726 0.499246606554454 0.720068685085082
H3_1 H -0.657708016651801 0.499089336701029 0.741766046083782
C3_1 C -0.418056818329821 0.447444682512802 0.733676745651966
H1_1 H -0.350330184549525 0.320731855593001 0.797683042609813
H2_1 H -0.505162952544152 0.569265320242833 0.681938112491859
O0_1 O -0.332877745141725 0.479249481018774 0.698443513246531
H4_1 H -0.338738366073195 0.551709821493950 0.674827208765200
#END

data_benz_para_rank_9
_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 7.419485999012097
_cell_length_b 13.413625561981306
_cell_length_c 27.828439028166130
_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
O0_0 O 0.719065149471325 0.979105266644603 0.498665892881558
C0_0 C 0.665103583646581 0.908160866431251 0.473275233384425
O1_0 O 0.493589819763647 0.894713328693264 0.462247620116100
C1_0 C 0.790657621287933 0.832610884619534 0.453774627752136
H5_0 H 0.412501335994667 0.947786341946528 0.478797138663631
C2_0 C 0.976787285300648 0.846415046140579 0.459735780675408
C6_0 C 0.726155880043239 0.746415385248473 0.430922410145283
C3_0 C 1.096823762048464 0.774868781155162 0.442647706579995
H0_0 H 1.026042369345453 0.913036074470767 0.477804093845239
C5_0 C 0.846846981022956 0.674542195861527 0.414637423498101
H4_0 H 0.581935197756123 0.735412043259124 0.426532183338562
C4_0 C 1.032158601155572 0.688795012820183 0.420251646671579
H1_0 H 1.241013321053825 0.786005374323619 0.447342063643875
H3_0 H 0.795331946083641 0.607654387962586 0.397386361413519
H2_0 H 1.126041331036831 0.632375461110995 0.407387318036799
H2_1 H 0.928046903770873 1.044181608014925 0.620338121213885
C4_1 C 0.829838319112008 1.009358122796064 0.644049012970287
C3_1 C 0.878683801557816 0.923607173965511 0.669739791252341
C5_1 C 0.658155588897640 1.049792219654052 0.648552808002707
C2_1 C 0.748546993652815 0.875150136788372 0.697837405296217
O0_1 O 1.053685338807792 0.892445162952163 0.666998221447495
C0_1 C 0.531140001856976 1.004131339856033 0.678506229160660
H3_1 H 0.622455134392111 1.116294708496701 0.628497094509124
C1_1 C 0.576833948861810 0.915997393567104 0.702333178213731
H1_1 H 0.781656368928113 0.805904346700402 0.716144210123735
H4_1 H 1.067156528273968 0.821569410912114 0.679259972418618
N0_1 N 0.354721947000631 1.043563824119465 0.684581926441495
H0_1 H 0.477417524900090 0.879843545612535 0.725187503525054
C6_1 C 0.315027976782042 1.140840966082788 0.691641697247798
H5_1 H 0.250359736229013 0.993496267339441 0.685512246301867
C7_1 C 0.120605991071979 1.165730001736816 0.699916510124330
O1_1 O 0.435408322374843 1.206728880714862 0.692358838277167
H6_1 H 0.077902444551145 1.222754898194790 0.674082364519055
H7_1 H 0.031428652118761 1.101247968319251 0.696790801496665
H8_1 H 0.105177191550133 1.196261442216112 0.736257997266136
#END

data_benz_para_rank_10
_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 14.557545056221480
_cell_length_b 8.490918506959794
_cell_length_c 11.533336454289172
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.836892186273971
_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
O0_0 O -0.006002226319625 0.361942363197037 -0.597624355810212
C0_0 C -0.057940629267902 0.301033116141622 -0.506050087174988
O1_0 O -0.081778108888131 0.374726741862298 -0.401836941024001
C1_0 C -0.096239393503834 0.139623568816314 -0.506572125859033
H5_0 H -0.046680887655962 0.481276458685664 -0.406578426743168
C2_0 C -0.073186571664624 0.051961371815154 -0.612726566045986
C6_0 C -0.152037684245423 0.071681835706075 -0.401773227680869
C3_0 C -0.104795513218200 -0.102773235460757 -0.614142641531365
H0_0 H -0.030244203488602 0.106103297097640 -0.693282400731834
C5_0 C -0.183425827155946 -0.082934863684946 -0.403393407780585
H4_0 H -0.169661538063019 0.140135750467368 -0.319592963987430
C4_0 C -0.159389338975668 -0.170263543120913 -0.509311907400852
H1_0 H -0.085672382005531 -0.170078405440210 -0.696869408542515
H3_0 H -0.227051536443819 -0.135440861921356 -0.322339273759284
H2_0 H -0.183058495196704 -0.292027394985633 -0.509771080511520
H0_1 H -0.272616712327867 0.310880516030765 -0.520945886223703
C1_1 C -0.309670965617580 0.301471087394225 -0.592013795088906
C0_1 C -0.361775160218098 0.429600904295133 -0.617854724903205
C2_1 C -0.305211278989215 0.161627447037746 -0.656195483492981
C5_1 C -0.407036353191463 0.417667740188524 -0.711551843848000
N0_1 N -0.372441830975762 0.563727305875808 -0.542600287529708
C3_1 C -0.354158553577556 0.147601680078880 -0.746217119112326
H1_1 H -0.262401908768648 0.064015311209302 -0.637971648878691
C4_1 C -0.402912561347054 0.277968968587257 -0.775367130684742
H3_1 H -0.448010407624801 0.515914403330023 -0.732067269546348
C6_1 C -0.378282319262217 0.715129894088317 -0.575715956570982
H5_1 H -0.374134470904221 0.541819183968825 -0.454232429409360
O0_1 O -0.356072361792727 0.008907333420561 -0.805901803515025
H2_1 H -0.440729678973547 0.267338927931459 -0.845483135620081
C7_1 C -0.406779573242695 0.831878037474546 -0.475427877607883
O1_1 O -0.364297780722293 0.754390697225108 -0.683790457838815
H4_1 H -0.354579991989353 -0.084723732389348 -0.751235366584673
H6_1 H -0.393867625972376 0.789454830469455 -0.391303174029926
H7_1 H -0.369869429650854 0.943566214171006 -0.500087724455054
H8_1 H -0.483278532814588 0.853490161869717 -0.460470096034987
#END
