# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

# DFT-optimized CIFs from the 9MA monomer crystal structure prediction.  
# They have not been symmetrized.
# The structure names include the rank (e.g. 01), density (e.g. d1.329 -> 1.329 g/cm^3)
# and the energy relative to the lowest-energy monomer e.g. (E1.147 -> +1.147 kJ/mol).
# The energies are B86bPBE-XDM + intramolecular SCS-MP2D.

data_01_Expt_monomer_d1.329_E0.000
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.545160011910383
_cell_length_b 14.096794675
_cell_length_c 7.9987459338774221
_cell_angle_alpha 90.
_cell_angle_beta 84.863063035681094
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3620345329        0.8552844599        0.2688644658
C             0.3620345329       -0.3552844599       -0.2311355342
C            -0.3620345329        0.1447155401        0.7311355342
C            -0.3620345329        0.3552844599        0.2311355342
C             0.2904383299        0.8314088874        0.4232589551
C             0.2904383299       -0.3314088874       -0.0767410449
C            -0.2904383299        0.1685911126        0.5767410449
C            -0.2904383299        0.3314088874        0.0767410449
C             0.1288003028        0.8519447547        0.4669722855
C             0.1288003028       -0.3519447547       -0.0330277145
C            -0.1288003028        0.1480552453        0.5330277145
C            -0.1288003028        0.3519447547        0.0330277145
C             0.0378295984        0.8960802105        0.3447792624
C             0.0378295984       -0.3960802105       -0.1552207376
C            -0.0378295984        0.1039197895        0.6552207376
C            -0.0378295984        0.3960802105        0.1552207376
C             0.1173296682        0.9190550113        0.1854204171
C             0.1173296682       -0.4190550113       -0.3145795829
C            -0.1173296682        0.0809449887        0.8145795829
C            -0.1173296682        0.4190550113        0.3145795829
C             0.2743272715        0.9004555037        0.1491533886
C             0.2743272715       -0.4004555037       -0.3508466114
C            -0.2743272715        0.0995444963        0.8508466114
C            -0.2743272715        0.4004555037        0.3508466114
C             0.0571154191        0.8292614154        0.6256186649
C             0.0571154191       -0.3292614154        0.1256186649
C            -0.0571154191        0.1707385846        0.3743813351
C            -0.0571154191        0.3292614154       -0.1256186649
C            -0.1240726192        0.9140642073        0.3841530852
C            -0.1240726192       -0.4140642073       -0.1158469148
C             0.1240726192        0.0859357927        0.6158469148
C             0.1240726192        0.4140642073        0.1158469148
C            -0.1957969300        0.8887502109        0.5441061612
C            -0.1957969300       -0.3887502109        0.0441061612
C             0.1957969300        0.1112497891        0.4558938388
C             0.1957969300        0.3887502109       -0.0441061612
C            -0.1023506825        0.8468988430        0.6671477138
C            -0.1023506825       -0.3468988430        0.1671477138
C             0.1023506825        0.1531011570        0.3328522862
C             0.1023506825        0.3468988430       -0.1671477138
C            -0.1752748861        0.8207867524        0.8276569720
C            -0.1752748861       -0.3207867524        0.3276569720
C             0.1752748861        0.1792132476        0.1723430280
C             0.1752748861        0.3207867524       -0.3276569720
H            -0.1016014390        0.7914233550        0.9191550750
H            -0.1016014390       -0.2914233550        0.4191550750
H             0.1016014390        0.2085766450        0.0808449250
H             0.1016014390        0.2914233550       -0.4191550750
C            -0.3340007290        0.8305855647        0.8651173271
C            -0.3340007290       -0.3305855647        0.3651173271
C             0.3340007290        0.1694144353        0.1348826729
C             0.3340007290        0.3305855647       -0.3651173271
C            -0.4271422379        0.8696295572        0.7441789220
C            -0.4271422379       -0.3696295572        0.2441789220
C             0.4271422379        0.1303704428        0.2558210780
C             0.4271422379        0.3696295572       -0.2441789220
C            -0.3600219827        0.8989674726        0.5905666961
C            -0.3600219827       -0.3989674726        0.0905666961
C             0.3600219827        0.1010325274        0.4094333039
C             0.3600219827        0.3989674726       -0.0905666961
H             0.1262116743        0.7958823110        0.7175458556
H             0.1262116743       -0.2958823110        0.2175458556
H            -0.1262116743        0.2041176890        0.2824541444
H            -0.1262116743        0.2958823110       -0.2175458556
H             0.4860644811        0.8395878476        0.2384210989
H             0.4860644811       -0.3395878476       -0.2615789011
H            -0.4860644811        0.1604121524        0.7615789011
H            -0.4860644811        0.3395878476        0.2615789011
H             0.3560712798        0.7964598768        0.5162612419
H             0.3560712798       -0.2964598768        0.0162612419
H            -0.3560712798        0.2035401232        0.4837387581
H            -0.3560712798        0.2964598768       -0.0162612419
H             0.0521982587        0.9525079831        0.0907754278
H             0.0521982587       -0.4525079831       -0.4092245722
H            -0.0521982587        0.0474920169        0.9092245722
H            -0.0521982587        0.4525079831        0.4092245722
H             0.3324055737        0.9204694536        0.0276809006
H             0.3324055737       -0.4204694536       -0.4723190994
H            -0.3324055737        0.0795305464        0.9723190994
H            -0.3324055737        0.4204694536        0.4723190994
H            -0.3888188231        0.8072961378        0.9862582010
H            -0.3888188231       -0.3072961378        0.4862582010
H             0.3888188231        0.1927038622        0.0137417990
H             0.3888188231        0.3072961378       -0.4862582010
H             0.4463501567        0.8758434585        0.7731252678
H             0.4463501567       -0.3758434585        0.2731252678
H            -0.4463501567        0.1241565415        0.2268747322
H            -0.4463501567        0.3758434585       -0.2731252678
H            -0.4354161728        0.9285087857        0.5014360141
H            -0.4354161728       -0.4285087857        0.0014360141
H             0.4354161728        0.0714912143        0.4985639859
H             0.4354161728        0.4285087857       -0.0014360141
C            -0.2165234632        0.9574616056        0.2527019477
C            -0.2165234632       -0.4574616056       -0.2472980523
C             0.2165234632        0.0425383944        0.7472980523
C             0.2165234632        0.4574616056        0.2472980523
H            -0.2258328813        0.9086018196        0.1470646268
H            -0.2258328813       -0.4086018196       -0.3529353732
H             0.2258328813        0.0913981804        0.8529353732
H             0.2258328813        0.4086018196        0.3529353732
H            -0.3354659268        0.9771311381        0.3013280612
H            -0.3354659268       -0.4771311381       -0.1986719388
H             0.3354659268        0.0228688619        0.6986719388
H             0.3354659268        0.4771311381        0.1986719388
H            -0.1588001278        0.0220680239        0.2016604816
H            -0.1588001278        0.4779319761       -0.2983395184
H             0.1588001278        0.9779319761        0.7983395184
H             0.1588001278       -0.4779319761        0.2983395184



data_02_monomer_d1.317_E1.147
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 11.789355421
_cell_length_b 16.122314161999999
_cell_length_c 5.0964864529999998
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4324669140        0.9927898037        0.4586168215
C             0.0675330860        0.0072101963        0.9586168215
C             0.5675330860        0.4927898037        0.0413831785
C            -0.0675330860       -0.4927898037       -0.4586168215
C             0.3677288078        0.0316722576        0.2722112556
C             0.1322711922        0.9683277424        0.7722112556
C             0.6322711922       -0.4683277424        0.2277887444
C            -0.1322711922        0.4683277424       -0.2722112556
C             0.3609411817        0.1199420551        0.2612915103
C             0.1390588183        0.8800579449        0.7612915103
C             0.6390588183       -0.3800579449        0.2387084897
C            -0.1390588183        0.3800579449       -0.2612915103
C             0.4254759602        0.1692182988        0.4460621485
C             0.0745240398        0.8307817012        0.9460621485
C             0.5745240398       -0.3307817012        0.0539378515
C            -0.0745240398        0.3307817012       -0.4460621485
C             0.4911378025        0.1254972859       -0.3632351783
C             0.0088621975        0.8745027141        0.1367648217
C             0.5088621975       -0.3745027141        0.8632351783
C            -0.0088621975        0.3745027141        0.3632351783
C             0.4942868499        0.0405120723       -0.3563785403
C             0.0057131501        0.9594879277        0.1436214597
C             0.5057131501       -0.4594879277        0.8563785403
C            -0.0057131501        0.4594879277        0.3563785403
C             0.2937533887        0.1591593133        0.0733478107
C             0.2062466113        0.8408406867        0.5733478107
C             0.7062466113       -0.3408406867        0.4266521893
C            -0.2062466113        0.3408406867       -0.0733478107
C             0.4208701182        0.2567639706        0.4328956463
C             0.0791298818        0.7432360294        0.9328956463
C             0.5791298818       -0.2432360294        0.0671043537
C            -0.0791298818        0.2432360294       -0.4328956463
C             0.3488454483        0.2950841376        0.2467255664
C             0.1511545517        0.7049158624        0.7467255664
C             0.6511545517       -0.2049158624        0.2532744336
C            -0.1511545517        0.2049158624       -0.2467255664
C             0.2846014309        0.2454092002        0.0639254424
C             0.2153985691        0.7545907998        0.5639254424
C             0.7153985691       -0.2545907998        0.4360745576
C            -0.2153985691        0.2545907998       -0.0639254424
C             0.2136888332        0.2852349394       -0.1241007578
C             0.2863111668        0.7147650606        0.3758992422
C             0.7863111668       -0.2147650606        0.6241007578
C            -0.2863111668        0.2147650606        0.1241007578
H             0.1669667160        0.2467518883       -0.2625168673
H             0.3330332840        0.7532481117        0.2374831327
H             0.8330332840       -0.2532481117        0.7625168673
H            -0.3330332840        0.2532481117        0.2625168673
C             0.2044649770        0.3699832760       -0.1324437960
C             0.2955350230        0.6300167240        0.3675562040
C             0.7955350230       -0.1300167240        0.6324437960
C            -0.2955350230        0.1300167240        0.1324437960
C             0.2667502904        0.4191687135        0.0477080261
C             0.2332497096        0.5808312865        0.5477080261
C             0.7332497096       -0.0808312865        0.4522919739
C            -0.2332497096        0.0808312865       -0.0477080261
C             0.3364163570        0.3828743636        0.2306699564
C             0.1635836430        0.6171256364        0.7306699564
C             0.6635836430       -0.1171256364        0.2693300436
C            -0.1635836430        0.1171256364       -0.2306699564
H             0.2480665510        0.1216803259       -0.0693093913
H             0.2519334490        0.8783196741        0.4306906087
H             0.7519334490       -0.3783196741        0.5693093913
H            -0.2519334490        0.3783196741        0.0693093913
H             0.4369242468        0.9254560326        0.4671458728
H             0.0630757532        0.0745439674        0.9671458728
H             0.5630757532        0.4254560326        0.0328541272
H            -0.0630757532       -0.4254560326       -0.4671458728
H             0.3192044652        0.9961919571        0.1286760803
H             0.1807955348        0.0038080429        0.6286760803
H             0.6807955348        0.4961919571        0.3713239197
H            -0.1807955348       -0.4961919571       -0.1286760803
H             0.5392444799        0.1596057470       -0.2172028988
H            -0.0392444799        0.8403942530        0.2827971012
H             0.4607555201       -0.3403942530        0.7172028988
H             0.0392444799        0.3403942530        0.2172028988
H             0.5446257818        0.0094418338       -0.2067775892
H            -0.0446257818        0.9905581662        0.2932224108
H             0.4553742182       -0.4905581662        0.7067775892
H             0.0446257818        0.4905581662        0.2067775892
H             0.1495048501        0.3992162303       -0.2769154435
H             0.3504951499        0.6007837697        0.2230845565
H             0.8504951499       -0.1007837697        0.7769154435
H            -0.3504951499        0.1007837697        0.2769154435
H             0.2597308043        0.4863958377        0.0393631115
H             0.2402691957        0.5136041623        0.5393631115
H             0.7402691957       -0.0136041623        0.4606368885
H            -0.2402691957        0.0136041623       -0.0393631115
H             0.3835383585        0.4220376902        0.3656428417
H             0.1164616415        0.5779623098        0.8656428417
H             0.6164616415       -0.0779623098        0.1343571583
H            -0.1164616415        0.0779623098       -0.3656428417
C             0.4906525673        0.3105839146       -0.3881157153
C             0.0093474327        0.6894160854        0.1118842847
C             0.5093474327       -0.1894160854        0.8881157153
C            -0.0093474327        0.1894160854        0.3881157153
H             0.5488179093        0.2751349694       -0.2649776887
H            -0.0488179093        0.7248650306        0.2350223113
H             0.4511820907       -0.2248650306        0.7649776887
H             0.0488179093        0.2248650306        0.2649776887
H             0.5420308088        0.3548503217       -0.5011700155
H            -0.0420308088        0.6451496783       -0.0011700155
H             0.4579691912       -0.1451496783        1.0011700155
H             0.0420308088        0.1451496783        0.5011700155
H             0.4362410368        0.3472408143       -0.2572228323
H             0.0637589632        0.6527591857        0.2427771677
H             0.5637589632       -0.1527591857        0.7572228323
H            -0.0637589632        0.1527591857        0.2572228323



data_03_monomer_d1.323_E1.296
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.9192921900000002
_cell_length_b 17.210163100999999
_cell_length_c 14.143351741
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.7072182751        0.3248835881        0.1484287583
C            -0.2072182751        0.6751164119        0.6484287583
C             0.2927817249       -0.1751164119        0.3515712417
C             0.2072182751        0.1751164119       -0.1484287583
C             0.2927817249        0.6751164119       -0.1484287583
C             0.2072182751        0.3248835881        0.3515712417
C             0.7072182751        0.1751164119        0.6484287583
C            -0.2072182751       -0.1751164119        0.1484287583
C             0.5558850896        0.3591606367        0.1701257389
C            -0.0558850896        0.6408393633        0.6701257389
C             0.4441149104       -0.1408393633        0.3298742611
C             0.0558850896        0.1408393633       -0.1701257389
C             0.4441149104        0.6408393633       -0.1701257389
C             0.0558850896        0.3591606367        0.3298742611
C             0.5558850896        0.1408393633        0.6701257389
C            -0.0558850896       -0.1408393633        0.1701257389
C             0.5244798475        0.4386713056        0.1482065579
C            -0.0244798475        0.5613286944        0.6482065579
C             0.4755201525       -0.0613286944        0.3517934421
C             0.0244798475        0.0613286944       -0.1482065579
C             0.4755201525        0.5613286944       -0.1482065579
C             0.0244798475        0.4386713056        0.3517934421
C             0.5244798475        0.0613286944        0.6482065579
C            -0.0244798475       -0.0613286944        0.1482065579
C             0.6553734472        0.4842261786        0.1040242685
C            -0.1553734472        0.5157738214        0.6040242685
C             0.3446265528       -0.0157738214        0.3959757315
C             0.1553734472        0.0157738214       -0.1040242685
C             0.3446265528        0.5157738214       -0.1040242685
C             0.1553734472        0.4842261786        0.3959757315
C             0.6553734472        0.0157738214        0.6040242685
C            -0.1553734472       -0.0157738214        0.1040242685
C             0.8105174363        0.4460262740        0.0826209488
C            -0.3105174363        0.5539737260        0.5826209488
C             0.1894825637       -0.0539737260        0.4173790512
C             0.3105174363        0.0539737260       -0.0826209488
C             0.1894825637        0.5539737260       -0.0826209488
C             0.3105174363        0.4460262740        0.4173790512
C             0.8105174363        0.0539737260        0.5826209488
C            -0.3105174363       -0.0539737260        0.0826209488
C             0.8354318609        0.3690504602        0.1034602740
C            -0.3354318609        0.6309495398        0.6034602740
C             0.1645681391       -0.1309495398        0.3965397260
C             0.3354318609        0.1309495398       -0.1034602740
C             0.1645681391        0.6309495398       -0.1034602740
C             0.3354318609        0.3690504602        0.3965397260
C             0.8354318609        0.1309495398        0.6034602740
C            -0.3354318609       -0.1309495398        0.1034602740
C             0.3705783381        0.4736530458        0.1707758533
C             0.1294216619        0.5263469542        0.6707758533
C             0.6294216619       -0.0263469542        0.3292241467
C            -0.1294216619        0.0263469542       -0.1707758533
C             0.6294216619        0.5263469542       -0.1707758533
C            -0.1294216619        0.4736530458        0.3292241467
C             0.3705783381        0.0263469542        0.6707758533
C             0.1294216619       -0.0263469542        0.1707758533
C             0.6293024842        0.5639884847        0.0850273332
C            -0.1293024842        0.4360115153        0.5850273332
C             0.3706975158        0.0639884847        0.4149726668
C             0.1293024842       -0.0639884847       -0.0850273332
C             0.3706975158        0.4360115153       -0.0850273332
C             0.1293024842        0.5639884847        0.4149726668
C             0.6293024842       -0.0639884847        0.5850273332
C            -0.1293024842        0.0639884847        0.0850273332
C             0.4732605464        0.5987133468        0.1089319163
C             0.0267394536        0.4012866532        0.6089319163
C             0.5267394536        0.0987133468        0.3910680837
C            -0.0267394536       -0.0987133468       -0.1089319163
C             0.5267394536        0.4012866532       -0.1089319163
C            -0.0267394536        0.5987133468        0.3910680837
C             0.4732605464       -0.0987133468        0.6089319163
C             0.0267394536        0.0987133468        0.1089319163
C             0.3421687323        0.5522596034        0.1523725658
C             0.1578312677        0.4477403966        0.6523725658
C             0.6578312677        0.0522596034        0.3476274342
C            -0.1578312677       -0.0522596034       -0.1523725658
C             0.6578312677        0.4477403966       -0.1523725658
C            -0.1578312677        0.5522596034        0.3476274342
C             0.3421687323       -0.0522596034        0.6523725658
C             0.1578312677        0.0522596034        0.1523725658
C             0.1868235659        0.5878096508        0.1788934159
C             0.3131764341        0.4121903492        0.6788934159
C             0.8131764341        0.0878096508        0.3211065841
C            -0.3131764341       -0.0878096508       -0.1788934159
C             0.8131764341        0.4121903492       -0.1788934159
C            -0.3131764341        0.5878096508        0.3211065841
C             0.1868235659       -0.0878096508        0.6788934159
C             0.3131764341        0.0878096508        0.1788934159
H             0.0893062244        0.5512945138        0.2099975357
H             0.4106937756        0.4487054862        0.7099975357
H             0.9106937756        0.0512945138        0.2900024643
H            -0.4106937756       -0.0512945138       -0.2099975357
H             0.9106937756        0.4487054862       -0.2099975357
H            -0.4106937756        0.5512945138        0.2900024643
H             0.0893062244       -0.0512945138        0.7099975357
H             0.4106937756        0.0512945138        0.2099975357
C             0.1610685956        0.6658643256        0.1666085664
C             0.3389314044        0.3341356744        0.6666085664
C             0.8389314044        0.1658643256        0.3333914336
C            -0.3389314044       -0.1658643256       -0.1666085664
C             0.8389314044        0.3341356744       -0.1666085664
C            -0.3389314044        0.6658643256        0.3333914336
C             0.1610685956       -0.1658643256        0.6666085664
C             0.3389314044        0.1658643256        0.1666085664
C             0.2886019080        0.7119023657        0.1239620607
C             0.2113980920        0.2880976343        0.6239620607
C             0.7113980920        0.2119023657        0.3760379393
C            -0.2113980920       -0.2119023657       -0.1239620607
C             0.7113980920        0.2880976343       -0.1239620607
C            -0.2113980920        0.7119023657        0.3760379393
C             0.2886019080       -0.2119023657        0.6239620607
C             0.2113980920        0.2119023657        0.1239620607
C             0.4379377347        0.6792115901        0.0948915002
C             0.0620622653        0.3207884099        0.5948915002
C             0.5620622653        0.1792115901        0.4051084998
C            -0.0620622653       -0.1792115901       -0.0948915002
C             0.5620622653        0.3207884099       -0.0948915002
C            -0.0620622653        0.6792115901        0.4051084998
C             0.4379377347       -0.1792115901        0.5948915002
C             0.0620622653        0.1792115901        0.0948915002
H             0.2722002282        0.4394391904        0.2049384641
H             0.2277997718        0.5605608096        0.7049384641
H             0.7277997718       -0.0605608096        0.2950615359
H            -0.2277997718        0.0605608096       -0.2049384641
H             0.7277997718        0.5605608096       -0.2049384641
H            -0.2277997718        0.4394391904        0.2950615359
H             0.2722002282        0.0605608096        0.7049384641
H             0.2277997718       -0.0605608096        0.2049384641
H             0.7301529274        0.2642300328        0.1664106294
H            -0.2301529274        0.7357699672        0.6664106294
H             0.2698470726       -0.2357699672        0.3335893706
H             0.2301529274        0.2357699672       -0.1664106294
H             0.2698470726        0.7357699672       -0.1664106294
H             0.2301529274        0.2642300328        0.3335893706
H             0.7301529274        0.2357699672        0.6664106294
H            -0.2301529274       -0.2357699672        0.1664106294
H             0.4568788315        0.3267089194        0.2060354504
H             0.0431211685        0.6732910806        0.7060354504
H             0.5431211685       -0.1732910806        0.2939645496
H            -0.0431211685        0.1732910806       -0.2060354504
H             0.5431211685        0.6732910806       -0.2060354504
H            -0.0431211685        0.3267089194        0.2939645496
H             0.4568788315        0.1732910806        0.7060354504
H             0.0431211685       -0.1732910806        0.2060354504
H             0.9116636635        0.4787729549        0.0494205099
H            -0.4116636635        0.5212270451        0.5494205099
H             0.0883363365       -0.0212270451        0.4505794901
H             0.4116636635        0.0212270451       -0.0494205099
H             0.0883363365        0.5212270451       -0.0494205099
H             0.4116636635        0.4787729549        0.4505794901
H             0.9116636635        0.0212270451        0.5494205099
H            -0.4116636635       -0.0212270451        0.0494205099
H             0.9555707570        0.3418487811        0.0864820674
H            -0.4555707570        0.6581512189        0.5864820674
H             0.0444292430       -0.1581512189        0.4135179326
H             0.4555707570        0.1581512189       -0.0864820674
H             0.0444292430        0.6581512189       -0.0864820674
H             0.4555707570        0.3418487811        0.4135179326
H             0.9555707570        0.1581512189        0.5864820674
H            -0.4555707570       -0.1581512189        0.0864820674
H             0.0429849165        0.6923702616        0.1892195282
H             0.4570150835        0.3076297384        0.6892195282
H             0.9570150835        0.1923702616        0.3107804718
H            -0.4570150835       -0.1923702616       -0.1892195282
H             0.9570150835        0.3076297384       -0.1892195282
H            -0.4570150835        0.6923702616        0.3107804718
H             0.0429849165       -0.1923702616        0.6892195282
H             0.4570150835        0.1923702616        0.1892195282
H             0.2669731880        0.7738087458        0.1137976205
H             0.2330268120        0.2261912542        0.6137976205
H             0.7330268120        0.2738087458        0.3862023795
H            -0.2330268120       -0.2738087458       -0.1137976205
H             0.7330268120        0.2261912542       -0.1137976205
H            -0.2330268120        0.7738087458        0.3862023795
H             0.2669731880       -0.2738087458        0.6137976205
H             0.2330268120        0.2738087458        0.1137976205
H             0.5309145634        0.7157140568        0.0600834898
H            -0.0309145634        0.2842859432        0.5600834898
H             0.4690854366        0.2157140568        0.4399165102
H             0.0309145634       -0.2157140568       -0.0600834898
H             0.4690854366        0.2842859432       -0.0600834898
H             0.0309145634        0.7157140568        0.4399165102
H             0.5309145634       -0.2157140568        0.5600834898
H            -0.0309145634        0.2157140568        0.0600834898
C             0.7708034276        0.6097876558        0.0417565799
C            -0.2708034276        0.3902123442        0.5417565799
C             0.2291965724        0.1097876558        0.4582434201
C             0.2708034276       -0.1097876558       -0.0417565799
C             0.2291965724        0.3902123442       -0.0417565799
C             0.2708034276        0.6097876558        0.4582434201
C             0.7708034276       -0.1097876558        0.5417565799
C            -0.2708034276        0.1097876558        0.0417565799
H             0.8862933370        0.6052491033        0.0841951796
H            -0.3862933370        0.3947508967        0.5841951796
H             0.1137066630        0.1052491033        0.4158048204
H             0.3862933370       -0.1052491033       -0.0841951796
H             0.1137066630        0.3947508967       -0.0841951796
H             0.3862933370        0.6052491033        0.4158048204
H             0.8862933370       -0.1052491033        0.5841951796
H            -0.3862933370        0.1052491033        0.0841951796
H             0.8005746758        0.5875037167       -0.0291001631
H            -0.3005746758        0.4124962833        0.4708998369
H             0.1994253242        0.0875037167        0.5291001631
H             0.3005746758       -0.0875037167        0.0291001631
H             0.1994253242        0.4124962833        0.0291001631
H             0.3005746758        0.5875037167        0.5291001631
H             0.8005746758       -0.0875037167        0.4708998369
H            -0.3005746758        0.0875037167       -0.0291001631
H             0.7415537565        0.6714575817        0.0347387062
H            -0.2415537565        0.3285424183        0.5347387062
H             0.2584462435        0.1714575817        0.4652612938
H             0.2415537565       -0.1714575817       -0.0347387062
H             0.2584462435        0.3285424183       -0.0347387062
H             0.2415537565        0.6714575817        0.4652612938
H             0.7415537565       -0.1714575817        0.5347387062
H            -0.2415537565        0.1714575817        0.0347387062



data_04_monomer_d1.304_E1.706
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.06366923
_cell_length_b 5.1878076059999998
_cell_length_c 14.432365214000001
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.1362207975        0.8198357897        0.8286743661
C             0.8637792025        0.1801642103        0.3286743661
C            -0.3637792025       -0.3198357897        0.8286743661
C             0.3637792025        0.3198357897        0.3286743661
C             0.1859362000        0.8308518862        0.7452573626
C             0.8140638000        0.1691481138        0.2452573626
C            -0.3140638000       -0.3308518862        0.7452573626
C             0.3140638000        0.3308518862        0.2452573626
C             0.2658531837        0.6540320504        0.7234318747
C             0.7341468163        0.3459679496        0.2234318747
C            -0.2341468163       -0.1540320504        0.7234318747
C             0.2341468163        0.1540320504        0.2234318747
C             0.2929104204        0.4543567343        0.7888727422
C             0.7070895796        0.5456432657        0.2888727422
C            -0.2070895796        0.0456432657        0.7888727422
C             0.2070895796       -0.0456432657        0.2888727422
C             0.2367854966        0.4465628314        0.8738171429
C             0.7632145034        0.5534371686        0.3738171429
C            -0.2632145034        0.0534371686        0.8738171429
C             0.2632145034       -0.0534371686        0.3738171429
C             0.1624457588        0.6253085918        0.8936945673
C             0.8375542412        0.3746914082        0.3936945673
C            -0.3375542412       -0.1253085918        0.8936945673
C             0.3375542412        0.1253085918        0.3936945673
C             0.3217180981        0.6803949570        0.6415952082
C             0.6782819019        0.3196050430        0.1415952082
C            -0.1782819019       -0.1803949570        0.6415952082
C             0.1782819019        0.1803949570        0.1415952082
C             0.3744016925        0.2832247225        0.7690160537
C             0.6255983075        0.7167752775        0.2690160537
C            -0.1255983075        0.2167752775        0.7690160537
C             0.1255983075       -0.2167752775        0.2690160537
C             0.4308128207        0.3148523317        0.6859818679
C             0.5691871793        0.6851476683        0.1859818679
C            -0.0691871793        0.1851476683        0.6859818679
C             0.0691871793       -0.1851476683        0.1859818679
C             0.4044202748        0.5188006386        0.6220957158
C             0.5955797252        0.4811993614        0.1220957158
C            -0.0955797252       -0.0188006386        0.6220957158
C             0.0955797252        0.0188006386        0.1220957158
C             0.4647946316        0.5550776891        0.5410415018
C             0.5352053684        0.4449223109        0.0410415018
C            -0.0352053684       -0.0550776891        0.5410415018
C             0.0352053684        0.0550776891        0.0410415018
H             0.4442650150        0.7130625127        0.4949760518
H             0.5557349850        0.2869374873       -0.0050239482
H            -0.0557349850       -0.2130625127        0.4949760518
H             0.0557349850        0.2130625127       -0.0050239482
C             0.5459537716        0.3971904073        0.5212857787
C             0.4540462284        0.6028095927        0.0212857787
C             0.0459537716        0.1028095927        0.5212857787
C            -0.0459537716       -0.1028095927        0.0212857787
C             0.5708908934        0.1926584430        0.5825470660
C             0.4291091066        0.8073415570        0.0825470660
C             0.0708908934        0.3073415570        0.5825470660
C            -0.0708908934       -0.3073415570        0.0825470660
C             0.5155479751        0.1540178063        0.6622621766
C             0.4844520249        0.8459821937        0.1622621766
C             0.0155479751        0.3459821937        0.6622621766
C            -0.0155479751       -0.3459821937        0.1622621766
H             0.3025696790        0.8364049518        0.5940411157
H             0.6974303210        0.1635950482        0.0940411157
H            -0.1974303210       -0.3364049518        0.5940411157
H             0.1974303210        0.3364049518        0.0940411157
H             0.0770442675        0.9599175853        0.8452834058
H             0.9229557325        0.0400824147        0.3452834058
H            -0.4229557325       -0.4599175853        0.8452834058
H             0.4229557325        0.4599175853        0.3452834058
H             0.1668840646        0.9795858853        0.6949454719
H             0.8331159354        0.0204141147        0.1949454719
H            -0.3331159354       -0.4795858853        0.6949454719
H             0.3331159354        0.4795858853        0.1949454719
H             0.2544918114        0.2983982341        0.9246358585
H             0.7455081886        0.7016017659        0.4246358585
H            -0.2455081886        0.2016017659        0.9246358585
H             0.2455081886       -0.2016017659        0.4246358585
H             0.1228595981        0.6205068361        0.9600354953
H             0.8771404019        0.3794931639        0.4600354953
H            -0.3771404019       -0.1205068361        0.9600354953
H             0.3771404019        0.1205068361        0.4600354953
H             0.5913084555        0.4262566159        0.4589147143
H             0.4086915445        0.5737433841       -0.0410852857
H             0.0913084555        0.0737433841        0.4589147143
H            -0.0913084555       -0.0737433841       -0.0410852857
H             0.6351949360        0.0664403757        0.5668492715
H             0.3648050640        0.9335596243        0.0668492715
H             0.1351949360        0.4335596243        0.5668492715
H            -0.1351949360       -0.4335596243        0.0668492715
H             0.5377461411        0.9980643246        0.7082019199
H             0.4622538589        0.0019356754        0.2082019199
H             0.0377461411       -0.4980643246        0.7082019199
H            -0.0377461411        0.4980643246        0.2082019199
C             0.4038233826        0.0755232474        0.8365396508
C             0.5961766174        0.9244767526        0.3365396508
C            -0.0961766174        0.4244767526        0.8365396508
C             0.0961766174       -0.4244767526        0.3365396508
H             0.4345607600        0.9059489420        0.8013410847
H             0.5654392400        0.0940510580        0.3013410847
H            -0.0654392400       -0.4059489420        0.8013410847
H             0.0654392400        0.4059489420        0.3013410847
H             0.4634938248        0.1413819043        0.8846849015
H             0.5365061752        0.8586180957        0.3846849015
H            -0.0365061752        0.3586180957        0.8846849015
H             0.0365061752       -0.3586180957        0.3846849015
H             0.3387198327        1.0103065854        0.8779135943
H             0.6612801673       -0.0103065854        0.3779135943
H            -0.1612801673       -0.5103065854        0.8779135943
H             0.1612801673        0.5103065854        0.3779135943



data_05_monomer_d1.314_E1.925
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 14.870638291226914
_cell_length_b 5.0268558329999999
_cell_length_c 19.682285935190752
_cell_angle_alpha 90.
_cell_angle_beta 138.73990290936288
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.0370306671        0.8484811098        0.2916925379
C            -0.0370306671       -0.3484811098       -0.2083074621
C             0.0370306671        0.1515188902        0.7083074621
C             0.0370306671        0.3484811098        0.2083074621
C            -0.1766969898        0.8487522129        0.2103650178
C            -0.1766969898       -0.3487522129       -0.2896349822
C             0.1766969898        0.1512477871        0.7896349822
C             0.1766969898        0.3487522129        0.2896349822
C            -0.2542294403        0.6664797959        0.2060106048
C            -0.2542294403       -0.1664797959       -0.2939893952
C             0.2542294403        0.3335202041        0.7939893952
C             0.2542294403        0.1664797959        0.2939893952
C            -0.1844665385        0.4771661904        0.2884933587
C            -0.1844665385        0.0228338096       -0.2115066413
C             0.1844665385        0.5228338096        0.7115066413
C             0.1844665385       -0.0228338096        0.2115066413
C            -0.0389347573        0.4837706010        0.3715836279
C            -0.0389347573        0.0162293990       -0.1284163721
C             0.0389347573        0.5162293990        0.6284163721
C             0.0389347573       -0.0162293990        0.1284163721
C             0.0322289959        0.6632363118        0.3731054578
C             0.0322289959       -0.1632363118       -0.1268945422
C            -0.0322289959        0.3367636882        0.6268945422
C            -0.0322289959        0.1632363118        0.1268945422
C            -0.3964979594        0.6697846319        0.1239241954
C            -0.3964979594       -0.1697846319       -0.3760758046
C             0.3964979594        0.3302153681        0.8760758046
C             0.3964979594        0.1697846319        0.3760758046
C            -0.2596796528        0.2942704842        0.2855440474
C            -0.2596796528        0.2057295158       -0.2144559526
C             0.2596796528        0.7057295158        0.7144559526
C             0.2596796528       -0.2057295158        0.2144559526
C            -0.4038326061        0.2997216620        0.2013539814
C            -0.4038326061        0.2002783380       -0.2986460186
C             0.4038326061        0.7002783380        0.7986460186
C             0.4038326061       -0.2002783380        0.2986460186
C            -0.4726085527        0.4920074897        0.1196361297
C            -0.4726085527        0.0079925103       -0.3803638703
C             0.4726085527        0.5079925103        0.8803638703
C             0.4726085527       -0.0079925103        0.3803638703
C             0.3821872595        0.4969876302        0.0354157284
C             0.3821872595        0.0030123698       -0.4645842716
C            -0.3821872595        0.5030123698        0.9645842716
C            -0.3821872595       -0.0030123698        0.4645842716
H             0.3331062226        0.6428284681        0.9747537299
H             0.3331062226       -0.1428284681        0.4747537299
H            -0.3331062226        0.3571715319        0.0252462701
H            -0.3331062226        0.1428284681       -0.4747537299
C             0.3063044870        0.3220838513        0.0299100097
C             0.3063044870        0.1779161487       -0.4700899903
C            -0.3063044870        0.6779161487        0.9700899903
C            -0.3063044870       -0.1779161487        0.4700899903
C             0.3729697042        0.1319898025        0.1095124170
C             0.3729697042        0.3680101975       -0.3904875830
C            -0.3729697042        0.8680101975        0.8904875830
C            -0.3729697042       -0.3680101975        0.3904875830
C            -0.4874300420        0.1214200581        0.1920730106
C            -0.4874300420        0.3785799419       -0.3079269894
C             0.4874300420        0.8785799419        0.8079269894
C             0.4874300420       -0.3785799419        0.3079269894
H            -0.4490754989        0.8140106488        0.0620924828
H            -0.4490754989       -0.3140106488       -0.4379075172
H             0.4490754989        0.1859893512        0.9379075172
H             0.4490754989        0.3140106488        0.4379075172
H             0.0206346628        0.9895270137        0.2939073286
H             0.0206346628       -0.4895270137       -0.2060926714
H            -0.0206346628        0.0104729863        0.7060926714
H            -0.0206346628        0.4895270137        0.2060926714
H            -0.2315426450       -0.0099970760        0.1473662925
H            -0.2315426450        0.5099970760       -0.3526337075
H             0.2315426450        1.0099970760        0.8526337075
H             0.2315426450       -0.5099970760        0.3526337075
H             0.0164871323        0.3442382202        0.4350453525
H             0.0164871323        0.1557617798       -0.0649546475
H            -0.0164871323        0.6557617798        0.5649546475
H            -0.0164871323       -0.1557617798        0.0649546475
H             0.1431755181        0.6646084195        0.4372555360
H             0.1431755181       -0.1646084195       -0.0627444640
H            -0.1431755181        0.3353915805        0.5627444640
H            -0.1431755181        0.1646084195        0.0627444640
H             0.1955239858        0.3273262744        0.9647234908
H             0.1955239858        0.1726737256        0.4647234908
H            -0.1955239858        0.6726737256        0.0352765092
H            -0.1955239858       -0.1726737256       -0.4647234908
H             0.3131623729        0.9923042903        0.1055046673
H             0.3131623729       -0.4923042903       -0.3944953327
H            -0.3131623729        0.0076957097        0.8944953327
H            -0.3131623729        0.4923042903        0.3944953327
H            -0.4409748352        0.9724055056        0.2509671344
H            -0.4409748352       -0.4724055056       -0.2490328656
H             0.4409748352        0.0275944944        0.7490328656
H             0.4409748352        0.4724055056        0.2490328656
C            -0.1843918501        0.0992548636        0.3723461287
C            -0.1843918501        0.4007451364       -0.1276538713
C             0.1843918501        0.9007451364        0.6276538713
C             0.1843918501       -0.4007451364        0.1276538713
H            -0.1316700483        0.2002365191        0.4442826665
H            -0.1316700483        0.2997634809       -0.0557173335
H             0.1316700483        0.7997634809        0.5557173335
H             0.1316700483       -0.2997634809        0.0557173335
H            -0.2513983004        0.9494499851        0.3564791649
H            -0.2513983004       -0.4494499851       -0.1435208351
H             0.2513983004        0.0505500149        0.6435208351
H             0.2513983004        0.4494499851        0.1435208351
H            -0.1062249070        0.9931086394        0.3876189689
H            -0.1062249070       -0.4931086394       -0.1123810311
H             0.1062249070        0.0068913606        0.6123810311
H             0.1062249070        0.4931086394        0.1123810311



data_06_monomer_d1.311_E1.968
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 5.6872378381475519
_cell_length_b 10.918629249
_cell_length_c 15.710740713475072
_cell_angle_alpha 90.
_cell_angle_beta 85.547073510613956
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.4269960151        0.8297957297        0.5541012458
C            -0.4269960151       -0.3297957297        0.0541012458
C             0.4269960151        0.1702042703        0.4458987542
C             0.4269960151        0.3297957297       -0.0541012458
C             0.4111058058        0.8302619291        0.4938351390
C             0.4111058058       -0.3302619291       -0.0061648610
C            -0.4111058058        0.1697380709        0.5061648610
C            -0.4111058058        0.3302619291        0.0061648610
C             0.4116902885        0.7370820703        0.4302714273
C             0.4116902885       -0.2370820703       -0.0697285727
C            -0.4116902885        0.2629179297        0.5697285727
C            -0.4116902885        0.2370820703        0.0697285727
C            -0.4151894900        0.6401997570        0.4298458361
C            -0.4151894900       -0.1401997570       -0.0701541639
C             0.4151894900        0.3598002430        0.5701541639
C             0.4151894900        0.1401997570        0.0701541639
C            -0.2489014386        0.6445550516        0.4931337556
C            -0.2489014386       -0.1445550516       -0.0068662444
C             0.2489014386        0.3554449484        0.5068662444
C             0.2489014386        0.1445550516        0.0068662444
C            -0.2541100321        0.7360540417        0.5531875647
C            -0.2541100321       -0.2360540417        0.0531875647
C             0.2541100321        0.2639459583        0.4468124353
C             0.2541100321        0.2360540417       -0.0531875647
C             0.2468951324        0.7370269791        0.3688326091
C             0.2468951324       -0.2370269791       -0.1311673909
C            -0.2468951324        0.2629730209        0.6311673909
C            -0.2468951324        0.2370269791        0.1311673909
C            -0.4166590276        0.5440645163        0.3694529096
C            -0.4166590276       -0.0440645163       -0.1305470904
C             0.4166590276        0.4559354837        0.6305470904
C             0.4166590276        0.0440645163        0.1305470904
C             0.4138022346        0.5452577830        0.3081871604
C             0.4138022346       -0.0452577830       -0.1918128396
C            -0.4138022346        0.4547422170        0.6918128396
C            -0.4138022346        0.0452577830        0.1918128396
C             0.2450420949        0.6446610864        0.3074361837
C             0.2450420949       -0.1446610864       -0.1925638163
C            -0.2450420949        0.3553389136        0.6925638163
C            -0.2450420949        0.1446610864        0.1925638163
C             0.0758963819        0.6455463897        0.2449219360
C             0.0758963819       -0.1455463897       -0.2550780640
C            -0.0758963819        0.3544536103        0.7550780640
C            -0.0758963819        0.1455463897        0.2550780640
H            -0.0504577314        0.7207365254        0.2461920277
H            -0.0504577314       -0.2207365254       -0.2538079723
H             0.0504577314        0.2792634746        0.7538079723
H             0.0504577314        0.2207365254        0.2538079723
C             0.0695176431        0.5535239504        0.1859269176
C             0.0695176431       -0.0535239504       -0.3140730824
C            -0.0695176431        0.4464760496        0.8140730824
C            -0.0695176431        0.0535239504        0.3140730824
C             0.2328664844        0.4554252332        0.1866024366
C             0.2328664844        0.0445747668       -0.3133975634
C            -0.2328664844        0.5445747668        0.8133975634
C            -0.2328664844       -0.0445747668        0.3133975634
C             0.3976671857        0.4511403986        0.2458818162
C             0.3976671857        0.0488596014       -0.2541181838
C            -0.3976671857        0.5488596014        0.7541181838
C            -0.3976671857       -0.0488596014        0.2541181838
H             0.1169060441        0.8101592036        0.3690241233
H             0.1169060441       -0.3101592036       -0.1309758767
H            -0.1169060441        0.1898407964        0.6309758767
H            -0.1169060441        0.3101592036        0.1309758767
H            -0.4336056766        0.9004655419        0.6031797394
H            -0.4336056766       -0.4004655419        0.1031797394
H             0.4336056766        0.0995344581        0.3968202606
H             0.4336056766        0.4004655419       -0.1031797394
H             0.2775030184        0.9018462057        0.4940714242
H             0.2775030184       -0.4018462057       -0.0059285758
H            -0.2775030184        0.0981537943        0.5059285758
H            -0.2775030184        0.4018462057        0.0059285758
H            -0.1161121080        0.5732766045        0.4941814536
H            -0.1161121080       -0.0732766045       -0.0058185464
H             0.1161121080        0.4267233955        0.5058185464
H             0.1161121080        0.0732766045        0.0058185464
H            -0.1250431324        0.7359711475        0.6007481550
H            -0.1250431324       -0.2359711475        0.1007481550
H             0.1250431324        0.2640288525        0.3992518450
H             0.1250431324        0.2359711475       -0.1007481550
H            -0.0608588364        0.5546124175        0.1387553305
H            -0.0608588364       -0.0546124175       -0.3612446695
H             0.0608588364        0.4453875825        0.8612446695
H             0.0608588364        0.0546124175        0.3612446695
H             0.2304475661        0.3830726394        0.1390658497
H             0.2304475661        0.1169273606       -0.3609341503
H            -0.2304475661        0.6169273606        0.8609341503
H            -0.2304475661       -0.1169273606        0.3609341503
H            -0.4817087959        0.3739301887        0.2445433660
H            -0.4817087959        0.1260698113       -0.2554566340
H             0.4817087959        0.6260698113        0.7554566340
H             0.4817087959       -0.1260698113        0.2554566340
C            -0.2408787195        0.4421067243        0.3733776448
C            -0.2408787195        0.0578932757       -0.1266223552
C             0.2408787195        0.5578932757        0.6266223552
C             0.2408787195       -0.0578932757        0.1266223552
H            -0.0597079858        0.4771902478        0.3670245989
H            -0.0597079858        0.0228097522       -0.1329754011
H             0.0597079858        0.5228097522        0.6329754011
H             0.0597079858       -0.0228097522        0.1329754011
H            -0.2647747176        0.3940649808        0.4347392598
H            -0.2647747176        0.1059350192       -0.0652607402
H             0.2647747176        0.6059350192        0.5652607402
H             0.2647747176       -0.1059350192        0.0652607402
H            -0.2552657868        0.3737865211        0.3234731865
H            -0.2552657868        0.1262134789       -0.1765268135
H             0.2552657868        0.6262134789        0.6765268135
H             0.2552657868       -0.1262134789        0.1765268135



data_07_monomer_d1.316_E1.996
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 5.1965762866488845
_cell_length_b 11.574231384000001
_cell_length_c 16.120436177844571
_cell_angle_alpha 90.
_cell_angle_beta 91.086244698906029
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.0056288784        0.2421655326        0.4742537724
C            -0.0056288784        0.2578344674       -0.0257462276
C             0.0056288784        0.7578344674        0.5257462276
C             0.0056288784       -0.2578344674        0.0257462276
C            -0.1777135325        0.2323911123        0.5371335072
C            -0.1777135325        0.2676088877        0.0371335072
C             0.1777135325        0.7676088877        0.4628664928
C             0.1777135325       -0.2676088877       -0.0371335072
C            -0.1682878823        0.3082544972        0.6068107136
C            -0.1682878823        0.1917455028        0.1068107136
C             0.1682878823        0.6917455028        0.3931892864
C             0.1682878823       -0.1917455028       -0.1068107136
C             0.0240376982        0.3986648151        0.6103661045
C             0.0240376982        0.1013351849        0.1103661045
C            -0.0240376982        0.6013351849        0.3896338955
C            -0.0240376982       -0.1013351849       -0.1103661045
C             0.1994678642        0.4048994702        0.5434153271
C             0.1994678642        0.0951005298        0.0434153271
C            -0.1994678642        0.5951005298        0.4565846729
C            -0.1994678642       -0.0951005298       -0.0434153271
C             0.1864735293        0.3292920353        0.4780521645
C             0.1864735293        0.1707079647       -0.0219478355
C            -0.1864735293        0.6707079647        0.5219478355
C            -0.1864735293       -0.1707079647        0.0219478355
C            -0.3440324205        0.2970022206        0.6707190855
C            -0.3440324205        0.2029977794        0.1707190855
C             0.3440324205        0.7029977794        0.3292809145
C             0.3440324205       -0.2029977794       -0.1707190855
C             0.0306082393        0.4760867923        0.6781673987
C             0.0306082393        0.0239132077        0.1781673987
C            -0.0306082393        0.5239132077        0.3218326013
C            -0.0306082393       -0.0239132077       -0.1781673987
C            -0.1430163872        0.4604554191        0.7437848884
C            -0.1430163872        0.0395445809        0.2437848884
C             0.1430163872        0.5395445809        0.2562151116
C             0.1430163872       -0.0395445809       -0.2437848884
C            -0.3337714620        0.3698659290        0.7397331277
C            -0.3337714620        0.1301340710        0.2397331277
C             0.3337714620        0.6301340710        0.2602668723
C             0.3337714620       -0.1301340710       -0.2397331277
C             0.4893218427        0.3578101249        0.8056527721
C             0.4893218427        0.1421898751        0.3056527721
C            -0.4893218427        0.6421898751        0.1943472279
C            -0.4893218427       -0.1421898751       -0.3056527721
H             0.3430768922        0.2905647158        0.8003929783
H             0.3430768922        0.2094352842        0.3003929783
H            -0.3430768922        0.7094352842        0.1996070217
H            -0.3430768922       -0.2094352842       -0.3003929783
C             0.5003894302        0.4296325815        0.8732766660
C             0.5003894302        0.0703674185        0.3732766660
C            -0.5003894302        0.5703674185        0.1267233340
C            -0.5003894302       -0.0703674185       -0.3732766660
C            -0.3073692797        0.5165553475        0.8787678201
C            -0.3073692797       -0.0165553475        0.3787678201
C             0.3073692797        0.4834446525        0.1212321799
C             0.3073692797        0.0165553475       -0.3787678201
C            -0.1362255505        0.5320570958        0.8158275327
C            -0.1362255505       -0.0320570958        0.3158275327
C             0.1362255505        0.4679429042        0.1841724673
C             0.1362255505        0.0320570958       -0.3158275327
H            -0.4915613374        0.2302178319        0.6667609885
H            -0.4915613374        0.2697821681        0.1667609885
H             0.4915613374        0.7697821681        0.3332390115
H             0.4915613374       -0.2697821681       -0.1667609885
H            -0.0188881647        0.1841043909        0.4211981441
H            -0.0188881647        0.3158956091       -0.0788018559
H             0.0188881647        0.8158956091        0.5788018559
H             0.0188881647       -0.3158956091        0.0788018559
H            -0.3264720125        0.1662502198        0.5349277053
H            -0.3264720125        0.3337497802        0.0349277053
H             0.3264720125        0.8337497802        0.4650722947
H             0.3264720125       -0.3337497802       -0.0349277053
H             0.3474241330        0.4711526860        0.5441849889
H             0.3474241330        0.0288473140        0.0441849889
H            -0.3474241330        0.5288473140        0.4558150111
H            -0.3474241330       -0.0288473140       -0.0441849889
H             0.3232598895        0.3365564193        0.4280352979
H             0.3232598895        0.1634435807       -0.0719647021
H            -0.3232598895        0.6634435807        0.5719647021
H            -0.3232598895       -0.1634435807        0.0719647021
H             0.3619884259        0.4203699106        0.9226504293
H             0.3619884259        0.0796300894        0.4226504293
H            -0.3619884259        0.5796300894        0.0773495707
H            -0.3619884259       -0.0796300894       -0.4226504293
H            -0.2931924303        0.5717688059        0.9333695622
H            -0.2931924303       -0.0717688059        0.4333695622
H             0.2931924303        0.4282311941        0.0666304378
H             0.2931924303        0.0717688059       -0.4333695622
H             0.0081675001        0.5996841065        0.8215557553
H             0.0081675001       -0.0996841065        0.3215557553
H            -0.0081675001        0.4003158935        0.1784442447
H            -0.0081675001        0.0996841065       -0.3215557553
C             0.2145238380        0.5759380220        0.6824627611
C             0.2145238380       -0.0759380220        0.1824627611
C            -0.2145238380        0.4240619780        0.3175372389
C            -0.2145238380        0.0759380220       -0.1824627611
H             0.3210709007        0.5874434348        0.6254494425
H             0.3210709007       -0.0874434348        0.1254494425
H            -0.3210709007        0.4125565652        0.3745505575
H            -0.3210709007        0.0874434348       -0.1254494425
H             0.1115681576        0.6570464942        0.6933354096
H             0.1115681576       -0.1570464942        0.1933354096
H            -0.1115681576        0.3429535058        0.3066645904
H            -0.1115681576        0.1570464942       -0.1933354096
H             0.3545620563        0.5662257120        0.7337711914
H             0.3545620563       -0.0662257120        0.2337711914
H            -0.3545620563        0.4337742880        0.2662288086
H            -0.3545620563        0.0662257120       -0.2337711914



data_08_monomer_d1.294_E2.422
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.144050041343684
_cell_length_b 12.073701414
_cell_length_c 10.027018229100729
_cell_angle_alpha 90.
_cell_angle_beta 88.247062597148656
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3845932002        0.4372402101        0.3314600671
C             0.3845932002        0.0627597899       -0.1685399329
C            -0.3845932002        0.5627597899        0.6685399329
C            -0.3845932002       -0.0627597899        0.1685399329
C             0.3317220020        0.3707251108        0.2305507579
C             0.3317220020        0.1292748892       -0.2694492421
C            -0.3317220020        0.6292748892        0.7694492421
C            -0.3317220020       -0.1292748892        0.2694492421
C             0.1728829763        0.3848635568        0.1774500258
C             0.1728829763        0.1151364432       -0.3225499742
C            -0.1728829763        0.6151364432        0.8225499742
C            -0.1728829763       -0.1151364432        0.3225499742
C             0.0645607332        0.4683470747        0.2338746959
C             0.0645607332        0.0316529253       -0.2661253041
C            -0.0645607332        0.5316529253        0.7661253041
C            -0.0645607332       -0.0316529253        0.2661253041
C             0.1262362646        0.5371247418        0.3365823335
C             0.1262362646       -0.0371247418       -0.1634176665
C            -0.1262362646        0.4628752582        0.6634176665
C            -0.1262362646        0.0371247418        0.1634176665
C             0.2814411154        0.5226077445        0.3832975132
C             0.2814411154       -0.0226077445       -0.1167024868
C            -0.2814411154        0.4773922555        0.6167024868
C            -0.2814411154        0.0226077445        0.1167024868
C             0.1187234788        0.3180688389        0.0739952631
C             0.1187234788        0.1819311611       -0.4260047369
C            -0.1187234788        0.6819311611        0.9260047369
C            -0.1187234788       -0.1819311611        0.4260047369
C            -0.0972669679        0.4796517400        0.1881529546
C            -0.0972669679        0.0203482600       -0.3118470454
C             0.0972669679        0.5203482600        0.8118470454
C             0.0972669679       -0.0203482600        0.3118470454
C            -0.1515410591        0.4093056982        0.0858171119
C            -0.1515410591        0.0906943018       -0.4141828881
C             0.1515410591        0.5906943018        0.9141828881
C             0.1515410591       -0.0906943018        0.4141828881
C            -0.0403827439        0.3279465120        0.0275392559
C            -0.0403827439        0.1720534880       -0.4724607441
C             0.0403827439        0.6720534880        0.9724607441
C             0.0403827439       -0.1720534880        0.4724607441
C            -0.0955690236        0.2576036582        0.9240297240
C            -0.0955690236        0.2423963418        0.4240297240
C             0.0955690236        0.7423963418        0.0759702760
C             0.0955690236       -0.2423963418       -0.4240297240
H            -0.0098569487        0.1973391646        0.8812170319
H            -0.0098569487        0.3026608354        0.3812170319
H             0.0098569487        0.8026608354        0.1187829681
H             0.0098569487       -0.3026608354       -0.3812170319
C            -0.2524383412        0.2645043045        0.8794784637
C            -0.2524383412        0.2354956955        0.3794784637
C             0.2524383412        0.7354956955        0.1205215363
C             0.2524383412       -0.2354956955       -0.3794784637
C            -0.3632234744        0.3426743235        0.9375082331
C            -0.3632234744        0.1573256765        0.4375082331
C             0.3632234744        0.6573256765        0.0624917669
C             0.3632234744       -0.1573256765       -0.4375082331
C            -0.3139156288        0.4130106368        0.0359812287
C            -0.3139156288        0.0869893632       -0.4640187713
C             0.3139156288        0.5869893632        0.9640187713
C             0.3139156288       -0.0869893632        0.4640187713
H             0.2014497974        0.2564530023        0.0291680065
H             0.2014497974        0.2435469977       -0.4708319935
H            -0.2014497974        0.7435469977        0.9708319935
H            -0.2014497974       -0.2435469977        0.4708319935
H            -0.4936988618        0.4254281606        0.3709286734
H            -0.4936988618        0.0745718394       -0.1290713266
H             0.4936988618        0.5745718394        0.6290713266
H             0.4936988618       -0.0745718394        0.1290713266
H             0.4108581160        0.3062415503        0.1880512771
H             0.4108581160        0.1937584497       -0.3119487229
H            -0.4108581160        0.6937584497        0.8119487229
H            -0.4108581160       -0.1937584497        0.3119487229
H             0.0501194144        0.6033021809        0.3778829260
H             0.0501194144       -0.1033021809       -0.1221170740
H            -0.0501194144        0.3966978191        0.6221170740
H            -0.0501194144        0.1033021809        0.1221170740
H             0.3254895735        0.5783295801        0.4596765283
H             0.3254895735       -0.0783295801       -0.0403234717
H            -0.3254895735        0.4216704199        0.5403234717
H            -0.3254895735        0.0783295801        0.0403234717
H            -0.2912364837        0.2110907524        0.7988753717
H            -0.2912364837        0.2889092476        0.2988753717
H             0.2912364837        0.7889092476        0.2011246283
H             0.2912364837       -0.2889092476       -0.2988753717
H            -0.4886149631        0.3465672577        0.9031187990
H            -0.4886149631        0.1534327423        0.4031187990
H             0.4886149631        0.6534327423        0.0968812010
H             0.4886149631       -0.1534327423       -0.4031187990
H            -0.4020007822        0.4720626728        0.0774859619
H            -0.4020007822        0.0279373272       -0.4225140381
H             0.4020007822        0.5279373272        0.9225140381
H             0.4020007822       -0.0279373272        0.4225140381
C            -0.2070172804        0.5659896341        0.2515865282
C            -0.2070172804       -0.0659896341       -0.2484134718
C             0.2070172804        0.4340103659        0.7484134718
C             0.2070172804        0.0659896341        0.2484134718
H            -0.2136716852        0.5562161249        0.3605132238
H            -0.2136716852       -0.0562161249       -0.1394867762
H             0.2136716852        0.4437838751        0.6394867762
H             0.2136716852        0.0562161249        0.1394867762
H            -0.3324048967        0.5628435811        0.2165006262
H            -0.3324048967       -0.0628435811       -0.2834993738
H             0.3324048967        0.4371564189        0.7834993738
H             0.3324048967        0.0628435811        0.2834993738
H            -0.1589687781        0.6494437684        0.2314011665
H            -0.1589687781       -0.1494437684       -0.2685988335
H             0.1589687781        0.3505562316        0.7685988335
H             0.1589687781        0.1494437684        0.2685988335



data_09_monomer_d1.308_E2.543
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 19.082642377376775
_cell_length_b 5.4388610709999998
_cell_length_c 5.8099237375670061
_cell_angle_alpha 90.
_cell_angle_beta 126.04265851579238
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0472947746        0.7712998515       -0.0682417522
C            -0.0472947746        0.2712998515        0.0682417522
C             0.1076177499        0.7641485363        0.2212706476
C            -0.1076177499        0.2641485363       -0.2212706476
C             0.1784644995        0.9320828275        0.3629866143
C            -0.1784644995        0.4320828275       -0.3629866143
C             0.1854289146        0.1186036740        0.2001360235
C            -0.1854289146       -0.3813963260       -0.2001360235
C             0.1219347567        0.1161001089       -0.1012805627
C            -0.1219347567       -0.3838998911        0.1012805627
C             0.0556545269        0.9475934796       -0.2309124098
C            -0.0556545269        0.4475934796        0.2309124098
C             0.2422119743        0.9146623039       -0.3443695413
C            -0.2422119743        0.4146623039        0.3443695413
C             0.2542551039        0.2904081041        0.3400533601
C            -0.2542551039       -0.2095918959       -0.3400533601
C             0.3186927981        0.2680592067       -0.3633225587
C            -0.3186927981       -0.2319407933        0.3633225587
C             0.3128902835        0.0746158502       -0.2044686389
C            -0.3128902835       -0.4253841498        0.2044686389
C             0.3791073473        0.0520420330        0.0932186162
C            -0.3791073473       -0.4479579670       -0.0932186162
H             0.3730020752        0.9055932337        0.2081820735
H            -0.3730020752        0.4055932337       -0.2081820735
C             0.4478655075        0.2111918793        0.2316802522
C            -0.4478655075       -0.2888081207       -0.2316802522
C             0.4542084634        0.4014302283        0.0775107104
C            -0.4542084634       -0.0985697717       -0.0775107104
C             0.3916542562        0.4287148685       -0.2093188684
C            -0.3916542562       -0.0712851315        0.2093188684
H             0.2372223424        0.7715028025       -0.2241849598
H            -0.2372223424        0.2715028025        0.2241849598
H            -0.0062914600        0.6410827231       -0.1721846267
H             0.0062914600        0.1410827231        0.1721846267
H             0.1030113339        0.6268486835        0.3482260767
H            -0.1030113339        0.1268486835       -0.3482260767
H             0.1273518392        0.2467770808       -0.2316360831
H            -0.1273518392       -0.2532229192        0.2316360831
H             0.0090765053        0.9479957455       -0.4615963561
H            -0.0090765053        0.4479957455        0.4615963561
H             0.4975300444        0.1927202420        0.4594571458
H            -0.4975300444       -0.3072797580       -0.4594571458
H            -0.4907010430        0.5265567988        0.1857664183
H             0.4907010430        0.0265567988       -0.1857664183
H             0.3987492021        0.5754459098       -0.3207720360
H            -0.3987492021        0.0754459098        0.3207720360
C             0.2594203355        0.4929535859        0.1749988201
C            -0.2594203355       -0.0070464141       -0.1749988201
H             0.1948685992        0.5499309298       -0.0063136747
H            -0.1948685992        0.0499309298        0.0063136747
H             0.2904652102        0.6567615770        0.3064366381
H            -0.2904652102        0.1567615770       -0.3064366381
H             0.2966247984        0.4359766362        0.0948256275
H            -0.2966247984       -0.0640233638       -0.0948256275



data_10_monomer_d1.296_E3.118
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.4262194144176972
_cell_length_b 12.206407005999999
_cell_length_c 10.936490195108616
_cell_angle_alpha 90.
_cell_angle_beta 83.182781185680341
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2097141562        0.2625902268        0.8967261875
C            -0.2097141562        0.2374097732        0.3967261875
C             0.2097141562        0.7374097732        0.1032738125
C             0.2097141562       -0.2374097732       -0.3967261875
C            -0.0509102925        0.2526561807        0.9479052247
C            -0.0509102925        0.2473438193        0.4479052247
C             0.0509102925        0.7473438193        0.0520947753
C             0.0509102925       -0.2473438193       -0.4479052247
C            -0.0101242995        0.3231977486        0.0445826696
C            -0.0101242995        0.1768022514       -0.4554173304
C             0.0101242995        0.6768022514        0.9554173304
C             0.0101242995       -0.1768022514        0.4554173304
C            -0.1394407277        0.4063193354        0.0908982961
C            -0.1394407277        0.0936806646       -0.4091017039
C             0.1394407277        0.5936806646        0.9091017039
C             0.1394407277       -0.0936806646        0.4091017039
C            -0.3034529001        0.4129756885        0.0349918532
C            -0.3034529001        0.0870243115       -0.4650081468
C             0.3034529001        0.5870243115        0.9650081468
C             0.3034529001       -0.0870243115        0.4650081468
C            -0.3376217015        0.3436663638        0.9416985062
C            -0.3376217015        0.1563336362        0.4416985062
C             0.3376217015        0.6563336362        0.0583014938
C             0.3376217015       -0.1563336362       -0.4416985062
C             0.1523761189        0.3115099863        0.0956065909
C             0.1523761189        0.1884900137       -0.4043934091
C            -0.1523761189        0.6884900137        0.9043934091
C            -0.1523761189       -0.1884900137        0.4043934091
C            -0.0997551612        0.4756633601        0.1877195469
C            -0.0997551612        0.0243366399       -0.3122804531
C             0.0997551612        0.5243366399        0.8122804531
C             0.0997551612       -0.0243366399        0.3122804531
C             0.0650348462        0.4618192237        0.2389796535
C             0.0650348462        0.0381807763       -0.2610203465
C            -0.0650348462        0.5381807763        0.7610203465
C            -0.0650348462       -0.0381807763        0.2610203465
C             0.1913695832        0.3772107048        0.1935173434
C             0.1913695832        0.1227892952       -0.3064826566
C            -0.1913695832        0.6227892952        0.8064826566
C            -0.1913695832       -0.1227892952        0.3064826566
C             0.3499026998        0.3596465832        0.2526271405
C             0.3499026998        0.1403534168       -0.2473728595
C            -0.3499026998        0.6403534168        0.7473728595
C            -0.3499026998       -0.1403534168        0.2473728595
H             0.4419724396        0.2940702249        0.2185592494
H             0.4419724396        0.2059297751       -0.2814407506
H            -0.4419724396        0.7059297751        0.7814407506
H            -0.4419724396       -0.2059297751        0.2814407506
C             0.3852490381        0.4230262577        0.3505223035
C             0.3852490381        0.0769737423       -0.1494776965
C            -0.3852490381        0.5769737423        0.6494776965
C            -0.3852490381       -0.0769737423        0.1494776965
C             0.2664022238        0.5100504410        0.3915024847
C             0.2664022238       -0.0100504410       -0.1084975153
C            -0.2664022238        0.4899495590        0.6084975153
C            -0.2664022238        0.0100504410        0.1084975153
C             0.1116556562        0.5287013578        0.3374124158
C             0.1116556562       -0.0287013578       -0.1625875842
C            -0.1116556562        0.4712986422        0.6625875842
C            -0.1116556562        0.0287013578        0.1625875842
H             0.2488613722        0.2487147656        0.0595365189
H             0.2488613722        0.2512852344       -0.4404634811
H            -0.2488613722        0.7512852344        0.9404634811
H            -0.2488613722       -0.2512852344        0.4404634811
H            -0.2366573465        0.2089802549        0.8214179609
H            -0.2366573465        0.2910197451        0.3214179609
H             0.2366573465        0.7910197451        0.1785820391
H             0.2366573465       -0.2910197451       -0.3214179609
H             0.0478461762        0.1901327304        0.9159570931
H             0.0478461762        0.3098672696        0.4159570931
H            -0.0478461762        0.8098672696        0.0840429069
H            -0.0478461762       -0.3098672696       -0.4159570931
H            -0.4047078338        0.4737613318        0.0672250607
H            -0.4047078338        0.0262386682       -0.4327749393
H             0.4047078338        0.5262386682        0.9327749393
H             0.4047078338       -0.0262386682        0.4327749393
H            -0.4644175560        0.3505403150        0.9015690401
H            -0.4644175560        0.1494596850        0.4015690401
H             0.4644175560        0.6494596850        0.0984309599
H             0.4644175560       -0.1494596850       -0.4015690401
H            -0.4949803855        0.4071036589        0.3961829370
H            -0.4949803855        0.0928963411       -0.1038170630
H             0.4949803855        0.5928963411        0.6038170630
H             0.4949803855       -0.0928963411        0.1038170630
H             0.2969792672        0.5627989518        0.4665811930
H             0.2969792672       -0.0627989518       -0.0334188070
H            -0.2969792672        0.4372010482        0.5334188070
H            -0.2969792672        0.0627989518        0.0334188070
H             0.0232115031        0.5958262175        0.3707185033
H             0.0232115031       -0.0958262175       -0.1292814967
H            -0.0232115031        0.4041737825        0.6292814967
H            -0.0232115031        0.0958262175        0.1292814967
C            -0.2282932088        0.5637282239        0.2389533541
C            -0.2282932088       -0.0637282239       -0.2610466459
C             0.2282932088        0.4362717761        0.7610466459
C             0.2282932088        0.0637282239        0.2610466459
H            -0.1706099349        0.6451600143        0.2169372758
H            -0.1706099349       -0.1451600143       -0.2830627242
H             0.1706099349        0.3548399857        0.7830627242
H             0.1706099349        0.1451600143        0.2830627242
H            -0.2540134201        0.5583315223        0.3396799206
H            -0.2540134201       -0.0583315223       -0.1603200794
H             0.2540134201        0.4416684777        0.6603200794
H             0.2540134201        0.0583315223        0.1603200794
H            -0.3596153693        0.5590899441        0.2040282320
H            -0.3596153693       -0.0590899441       -0.2959717680
H             0.3596153693        0.4409100559        0.7959717680
H             0.3596153693        0.0590899441        0.2959717680



data_11_monomer_d1.294_E3.218
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.202472204162792
_cell_length_b 5.0535804080000002
_cell_length_c 13.073357352151156
_cell_angle_alpha 90.
_cell_angle_beta 113.00261451616575
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.0566174150        0.3135280758        0.8779775241
C            -0.0566174150        0.1864719242        0.3779775241
C             0.0566174150        0.6864719242        0.1220224759
C             0.0566174150       -0.1864719242       -0.3779775241
C            -0.0732505027        0.4926429722        0.7934976267
C            -0.0732505027        0.0073570278        0.2934976267
C             0.0732505027        0.5073570278        0.2065023733
C             0.0732505027       -0.0073570278       -0.2934976267
C            -0.1568472490        0.4937902883        0.7000654984
C            -0.1568472490        0.0062097117        0.2000654984
C             0.1568472490        0.5062097117        0.2999345016
C             0.1568472490       -0.0062097117       -0.2000654984
C            -0.2252770352        0.3037960588        0.6946790913
C            -0.2252770352        0.1962039412        0.1946790913
C             0.2252770352        0.6962039412        0.3053209087
C             0.2252770352       -0.1962039412       -0.1946790913
C            -0.2046418462        0.1227229598        0.7851597621
C            -0.2046418462        0.3772770402        0.2851597621
C             0.2046418462        0.8772770402        0.2148402379
C             0.2046418462       -0.3772770402       -0.2851597621
C            -0.1233911188        0.1272089213        0.8735686575
C            -0.1233911188        0.3727910787        0.3735686575
C             0.1233911188        0.8727910787        0.1264313425
C             0.1233911188       -0.3727910787       -0.3735686575
C            -0.1737495178        0.6776679100        0.6146772412
C            -0.1737495178       -0.1776679100        0.1146772412
C             0.1737495178        0.3223320900        0.3853227588
C             0.1737495178        0.1776679100       -0.1146772412
C            -0.3085290724        0.3040605665        0.6025073310
C            -0.3085290724        0.1959394335        0.1025073310
C             0.3085290724        0.6959394335        0.3974926690
C             0.3085290724       -0.1959394335       -0.1025073310
C            -0.3236026289        0.4896136051        0.5160315771
C            -0.3236026289        0.0103863949        0.0160315771
C             0.3236026289        0.5103863949        0.4839684229
C             0.3236026289       -0.0103863949       -0.0160315771
C            -0.2550809425        0.6790472081        0.5224508668
C            -0.2550809425       -0.1790472081        0.0224508668
C             0.2550809425        0.3209527919        0.4775491332
C             0.2550809425        0.1790472081       -0.0224508668
C            -0.2717778243        0.8663174462        0.4352162178
C            -0.2717778243       -0.3663174462       -0.0647837822
C             0.2717778243        0.1336825538        0.5647837822
C             0.2717778243        0.3663174462        0.0647837822
H            -0.2197523729        0.0097951979        0.4419323654
H            -0.2197523729        0.4902048021       -0.0580676346
H             0.2197523729        0.9902048021        0.5580676346
H             0.2197523729       -0.4902048021        0.0580676346
C            -0.3516719021        0.8678658477        0.3446261849
C            -0.3516719021       -0.3678658477       -0.1553738151
C             0.3516719021        0.1321341523        0.6553738151
C             0.3516719021        0.3678658477        0.1553738151
C            -0.4191300275        0.6806909319        0.3371506533
C            -0.4191300275       -0.1806909319       -0.1628493467
C             0.4191300275        0.3193090681        0.6628493467
C             0.4191300275        0.1806909319        0.1628493467
C            -0.4056448168        0.4987024918        0.4202437986
C            -0.4056448168        0.0012975082       -0.0797562014
C             0.4056448168        0.5012975082        0.5797562014
C             0.4056448168       -0.0012975082        0.0797562014
H            -0.1229618929        0.8249701667        0.6207904966
H            -0.1229618929       -0.3249701667        0.1207904966
H             0.1229618929        0.1750298333        0.3792095034
H             0.1229618929        0.3249701667       -0.1207904966
H             0.0073531687        0.3144546301        0.9489296331
H             0.0073531687        0.1855453699        0.4489296331
H            -0.0073531687        0.6855453699        0.0510703669
H            -0.0073531687       -0.1855453699       -0.4489296331
H            -0.0230716129        0.6385482402        0.7956870786
H            -0.0230716129       -0.1385482402        0.2956870786
H             0.0230716129        0.3614517598        0.2043129214
H             0.0230716129        0.1385482402       -0.2956870786
H            -0.2536962752        0.9765865225        0.7851749062
H            -0.2536962752       -0.4765865225        0.2851749062
H             0.2536962752        0.0234134775        0.2148250938
H             0.2536962752        0.4765865225       -0.2851749062
H            -0.1103733271        0.9869922790        0.9412361356
H            -0.1103733271       -0.4869922790        0.4412361356
H             0.1103733271        0.0130077210        0.0587638644
H             0.1103733271        0.4869922790       -0.4412361356
H            -0.3631967724        0.0125657557        0.2788548545
H            -0.3631967724        0.4874342443       -0.2211451455
H             0.3631967724        0.9874342443        0.7211451455
H             0.3631967724       -0.4874342443        0.2211451455
H            -0.4822982972        0.6824606865        0.2648466076
H            -0.4822982972       -0.1824606865       -0.2351533924
H             0.4822982972        0.3175393135        0.7351533924
H             0.4822982972        0.1824606865        0.2351533924
H            -0.4586192079        0.3587998709        0.4132121296
H            -0.4586192079        0.1412001291       -0.0867878704
H             0.4586192079        0.6412001291        0.5867878704
H             0.4586192079       -0.1412001291        0.0867878704
C            -0.3817405277        0.1127496887        0.5946860607
C            -0.3817405277        0.3872503113        0.0946860607
C             0.3817405277        0.8872503113        0.4053139393
C             0.3817405277       -0.3872503113       -0.0946860607
H            -0.3597806093        0.9625150584        0.6597298230
H            -0.3597806093       -0.4625150584        0.1597298230
H             0.3597806093        0.0374849416        0.3402701770
H             0.3597806093        0.4625150584       -0.1597298230
H            -0.4066353286        1.0083628545        0.5148710302
H            -0.4066353286       -0.5083628545        0.0148710302
H             0.4066353286       -0.0083628545        0.4851289698
H             0.4066353286        0.5083628545       -0.0148710302
H            -0.4394423502        0.2156123909        0.6006648145
H            -0.4394423502        0.2843876091        0.1006648145
H             0.4394423502        0.7843876091        0.3993351855
H             0.4394423502       -0.2843876091       -0.1006648145



data_12_monomer_d1.301_E3.557
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.317482610000001
_cell_length_b 6.4975679590000004
_cell_length_c 9.8471914439999999
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.6398624292        0.2016707962        0.2825077600
C            -0.1398624292        0.7983292038        0.7825077600
C             0.3601375708       -0.2983292038        0.2174922400
C             0.1398624292        0.2983292038       -0.2825077600
C             0.7221513968        0.1186556738        0.2830739532
C            -0.2221513968        0.8813443262        0.7830739532
C             0.2778486032       -0.3813443262        0.2169260468
C             0.2221513968        0.3813443262       -0.2830739532
C             0.7406369706        0.9305019101        0.2146970298
C            -0.2406369706        0.0694980899        0.7146970298
C             0.2593630294        0.4305019101        0.2853029702
C             0.2406369706       -0.4305019101       -0.2146970298
C             0.6711698953        0.8244827287        0.1448424549
C            -0.1711698953        0.1755172713        0.6448424549
C             0.3288301047        0.3244827287        0.3551575451
C             0.1711698953       -0.3244827287       -0.1448424549
C             0.5872673873        0.9191485210        0.1437292550
C            -0.0872673873        0.0808514790        0.6437292550
C             0.4127326127        0.4191485210        0.3562707450
C             0.0872673873       -0.4191485210       -0.1437292550
C             0.5719567745        0.1011378392        0.2104311093
C            -0.0719567745        0.8988621608        0.7104311093
C             0.4280432255       -0.3988621608        0.2895688907
C             0.0719567745        0.3988621608       -0.2104311093
C             0.8245856909        0.8465509806        0.2134115723
C            -0.3245856909        0.1534490194        0.7134115723
C             0.1754143091        0.3465509806        0.2865884277
C             0.3245856909       -0.3465509806       -0.2134115723
C             0.6870368980        0.6346986546        0.0790333382
C            -0.1870368980        0.3653013454        0.5790333382
C             0.3129631020        0.1346986546        0.4209666618
C             0.1870368980       -0.1346986546       -0.0790333382
C             0.7721680109        0.5508300489        0.0801124542
C            -0.2721680109        0.4491699511        0.5801124542
C             0.2278319891        0.0508300489        0.4198875458
C             0.2721680109       -0.0508300489       -0.0801124542
C             0.8419449157        0.6600395520        0.1483640748
C            -0.3419449157        0.3399604480        0.6483640748
C             0.1580550843        0.1600395520        0.3516359252
C             0.3419449157       -0.1600395520       -0.1483640748
C             0.9275725613        0.5738612325        0.1483864326
C            -0.4275725613        0.4261387675        0.6483864326
C             0.0724274387        0.0738612325        0.3516135674
C             0.4275725613       -0.0738612325       -0.1483864326
H             0.9793506614        0.6582655051        0.2000214538
H            -0.4793506614        0.3417344949        0.7000214538
H             0.0206493386        0.1582655051        0.2999785462
H             0.4793506614       -0.1582655051       -0.2000214538
C             0.9447081073        0.3901601578        0.0853261695
C            -0.4447081073        0.6098398422        0.5853261695
C             0.0552918927       -0.1098398422        0.4146738305
C             0.4447081073        0.1098398422       -0.0853261695
C             0.8768600886        0.2828792516        0.0174632570
C            -0.3768600886        0.7171207484        0.5174632570
C             0.1231399114       -0.2171207484        0.4825367430
C             0.3768600886        0.2171207484       -0.0174632570
C             0.7937212366        0.3610871219        0.0151834672
C            -0.2937212366        0.6389128781        0.5151834672
C             0.2062787634       -0.1389128781        0.4848165328
C             0.2937212366        0.1389128781       -0.0151834672
H             0.8774883533        0.9292243524        0.2635695242
H            -0.3774883533        0.0707756476        0.7635695242
H             0.1225116467        0.4292243524        0.2364304758
H             0.3774883533       -0.4292243524       -0.2635695242
H             0.6272000120        0.3464514606        0.3345969964
H            -0.1272000120        0.6535485394        0.8345969964
H             0.3727999880       -0.1535485394        0.1654030036
H             0.1272000120        0.1535485394       -0.3345969964
H             0.7752177209        0.1965551783        0.3356196281
H            -0.2752177209        0.8034448217        0.8356196281
H             0.2247822791       -0.3034448217        0.1643803719
H             0.2752177209        0.3034448217       -0.3356196281
H             0.5343577167        0.8471409886        0.0877561074
H            -0.0343577167        0.1528590114        0.5877561074
H             0.4656422833        0.3471409886        0.4122438926
H             0.0343577167       -0.3471409886       -0.0877561074
H             0.5072649397        0.1702359164        0.2066332590
H            -0.0072649397        0.8297640836        0.7066332590
H             0.4927350603       -0.3297640836        0.2933667410
H             0.0072649397        0.3297640836       -0.2066332590
H             0.0105424878        0.3274926064        0.0846975452
H             0.4894575122        0.6725073936        0.5846975452
H             0.9894575122       -0.1725073936        0.4153024548
H            -0.4894575122        0.1725073936       -0.0846975452
H             0.8904007286        0.1367860619       -0.0323586395
H            -0.3904007286        0.8632139381        0.4676413605
H             0.1095992714       -0.3632139381        0.5323586395
H             0.3904007286        0.3632139381        0.0323586395
H             0.7434528282        0.2746463447       -0.0374473458
H            -0.2434528282        0.7253536553        0.4625526542
H             0.2565471718       -0.2253536553        0.5374473458
H             0.2434528282        0.2253536553        0.0374473458
C             0.6126858439        0.5288656529        0.0078941460
C            -0.1126858439        0.4711343471        0.5078941460
C             0.3873141561        0.0288656529        0.4921058540
C             0.1126858439       -0.0288656529       -0.0078941460
H             0.5558577170        0.5138961314        0.0750220315
H            -0.0558577170        0.4861038686        0.5750220315
H             0.4441422830        0.0138961314        0.4249779685
H             0.0558577170       -0.0138961314       -0.0750220315
H             0.5912391915        0.6157022462       -0.0820000302
H            -0.0912391915        0.3842977538        0.4179999698
H             0.4087608085        0.1157022462        0.5820000302
H             0.0912391915       -0.1157022462        0.0820000302
H             0.6299975750        0.3745882687       -0.0263219245
H            -0.1299975750        0.6254117313        0.4736780755
H             0.3700024250       -0.1254117313        0.5263219245
H             0.1299975750        0.1254117313        0.0263219245



data_13_monomer_d1.311_E3.736
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 5.4889238389999999
_cell_length_b 30.702327628999999
_cell_length_c 5.7736640130000003
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.8937854788        0.4747129752       -0.3385869774
C            -0.3937854788        0.5252870248        0.1614130226
C             0.1062145212       -0.0252870248        0.8385869774
C             0.3937854788        0.0252870248        0.3385869774
C             0.7166870350        0.4432871651       -0.3328775219
C            -0.2166870350        0.5567128349        0.1671224781
C             0.2833129650       -0.0567128349        0.8328775219
C             0.2166870350        0.0567128349        0.3328775219
C             0.7223169221        0.4092064872       -0.1649301948
C            -0.2223169221        0.5907935128        0.3350698052
C             0.2776830779       -0.0907935128        0.6649301948
C             0.2223169221        0.0907935128        0.1649301948
C             0.9120999704        0.4089321121        0.0093214778
C            -0.4120999704        0.5910678879        0.5093214778
C             0.0879000296       -0.0910678879        0.4906785222
C             0.4120999704        0.0910678879       -0.0093214778
C             0.0953322035        0.4417219008       -0.0080655829
C             0.4046677965        0.5582780992        0.4919344171
C             0.9046677965       -0.0582780992        0.5080655829
C            -0.4046677965        0.0582780992        0.0080655829
C             0.0878300956        0.4732383095       -0.1762803367
C             0.4121699044        0.5267616905        0.3237196633
C             0.9121699044       -0.0267616905        0.6762803367
C            -0.4121699044        0.0267616905        0.1762803367
C             0.5512616232        0.3756005894       -0.1697714786
C            -0.0512616232        0.6243994106        0.3302285214
C             0.4487383768       -0.1243994106        0.6697714786
C             0.0512616232        0.1243994106        0.1697714786
C             0.9124057018        0.3765028657        0.1833529268
C            -0.4124057018        0.6234971343        0.6833529268
C             0.0875942982       -0.1234971343        0.3166470732
C             0.4124057018        0.1234971343       -0.1833529268
C             0.7339639155        0.3432468489        0.1772017157
C            -0.2339639155        0.6567531511        0.6772017157
C             0.2660360845       -0.1567531511        0.3227982843
C             0.2339639155        0.1567531511       -0.1772017157
C             0.5552639439        0.3421152710       -0.0063283911
C            -0.0552639439        0.6578847290        0.4936716089
C             0.4447360561       -0.1578847290        0.5063283911
C             0.0552639439        0.1578847290        0.0063283911
C             0.3836169299        0.3072875270       -0.0148231443
C             0.1163830701        0.6927124730        0.4851768557
C             0.6163830701       -0.1927124730        0.5148231443
C            -0.1163830701        0.1927124730        0.0148231443
H             0.2510507210        0.3067594290       -0.1552771629
H             0.2489492790        0.6932405710        0.3447228371
H             0.7489492790       -0.1932405710        0.6552771629
H            -0.2489492790        0.1932405710        0.1552771629
C             0.3820442299        0.2753803739        0.1514280038
C             0.1179557701        0.7246196261        0.6514280038
C             0.6179557701       -0.2246196261        0.3485719962
C            -0.1179557701        0.2246196261       -0.1514280038
C             0.5522059922        0.2771227212        0.3364022596
C            -0.0522059922        0.7228772788        0.8364022596
C             0.4477940078       -0.2228772788        0.1635977404
C             0.0522059922        0.2228772788       -0.3364022596
C             0.7222622268        0.3098526974        0.3482695555
C            -0.2222622268        0.6901473026        0.8482695555
C             0.2777377732       -0.1901473026        0.1517304445
C             0.2222622268        0.1901473026       -0.3482695555
H             0.4127272339        0.3753994224       -0.3040372679
H             0.0872727661        0.6246005776        0.1959627321
H             0.5872727661       -0.1246005776        0.8040372679
H            -0.0872727661        0.1246005776        0.3040372679
H             0.8868385921        0.5003428574       -0.4687235688
H            -0.3868385921        0.4996571426        0.0312764312
H             0.1131614079        0.0003428574        0.9687235688
H             0.3868385921       -0.0003428574        0.4687235688
H             0.5698567235        0.4434627940       -0.4598216461
H            -0.0698567235        0.5565372060        0.0401783539
H             0.4301432765       -0.0565372060        0.9598216461
H             0.0698567235        0.0565372060        0.4598216461
H             0.2484118493        0.4410387050        0.1109667799
H             0.2515881507        0.5589612950        0.6109667799
H             0.7515881507       -0.0589612950        0.3890332201
H            -0.2515881507        0.0589612950       -0.1109667799
H             0.2339110505        0.4971121725       -0.1863845970
H             0.2660889495        0.5028878275        0.3136154030
H             0.7660889495       -0.0028878275        0.6863845970
H            -0.2660889495        0.0028878275        0.1863845970
H             0.2490342177        0.2491144615        0.1425359371
H             0.2509657823        0.7508855385        0.6425359371
H             0.7509657823       -0.2508855385        0.3574640629
H            -0.2509657823        0.2508855385       -0.1425359371
H             0.5469960207        0.2524030226        0.4712829902
H            -0.0469960207        0.7475969774        0.9712829902
H             0.4530039793       -0.2475969774        0.0287170098
H             0.0469960207        0.2475969774       -0.4712829902
H             0.8493585874        0.3107380413        0.4925236489
H            -0.3493585874        0.6892619587        0.9925236489
H             0.1506414126       -0.1892619587        0.0074763511
H             0.3493585874        0.1892619587       -0.4925236489
C             0.0989645960        0.3762178725        0.3735628206
C             0.4010354040        0.6237821275        0.8735628206
C             0.9010354040       -0.1237821275        0.1264371794
C            -0.4010354040        0.1237821275       -0.3735628206
H             0.2103267606        0.4056524102        0.3752076814
H             0.2896732394        0.5943475898        0.8752076814
H             0.7896732394       -0.0943475898        0.1247923186
H            -0.2896732394        0.0943475898       -0.3752076814
H             0.0113572075        0.3741560765       -0.4562194481
H             0.4886427925        0.6258439235        0.0437805519
H             0.9886427925       -0.1258439235        0.9562194481
H            -0.4886427925        0.1258439235        0.4562194481
H             0.2218881022        0.3482052761        0.3575776853
H             0.2781118978        0.6517947239        0.8575776853
H             0.7781118978       -0.1517947239        0.1424223147
H            -0.2781118978        0.1517947239       -0.3575776853



data_14_monomer_d1.332_E3.902
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 10.695558526837841
_cell_length_b 3.8378369540000001
_cell_length_c 27.357115741856042
_cell_angle_alpha 90.
_cell_angle_beta 58.515465862324703
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3462089724        0.5425638854        0.3108506121
C             0.3462089724       -0.0425638854       -0.1891493879
C            -0.3462089724        0.4574361146        0.6891493879
C            -0.3462089724        0.0425638854        0.1891493879
C             0.2533767153        0.4383757383        0.2932594223
C             0.2533767153        0.0616242617       -0.2067405777
C            -0.2533767153        0.5616242617        0.7067405777
C            -0.2533767153       -0.0616242617        0.2067405777
C             0.0991724009        0.4918614782        0.3284943735
C             0.0991724009        0.0081385218       -0.1715056265
C            -0.0991724009        0.5081385218        0.6715056265
C            -0.0991724009       -0.0081385218        0.1715056265
C             0.0398337718        0.6552964467        0.3838386148
C             0.0398337718       -0.1552964467       -0.1161613852
C            -0.0398337718        0.3447035533        0.6161613852
C            -0.0398337718        0.1552964467        0.1161613852
C             0.1407226500        0.7552841973        0.4005043858
C             0.1407226500       -0.2552841973       -0.0994956142
C            -0.1407226500        0.2447158027        0.5994956142
C            -0.1407226500        0.2552841973        0.0994956142
C             0.2887485989        0.7033600638        0.3651381296
C             0.2887485989       -0.2033600638       -0.1348618704
C            -0.2887485989        0.2966399362        0.6348618704
C            -0.2887485989        0.2033600638        0.1348618704
C             0.0045592714        0.3902107649        0.3103450923
C             0.0045592714        0.1097892351       -0.1896549077
C            -0.0045592714        0.6097892351        0.6896549077
C            -0.0045592714       -0.1097892351        0.1896549077
C            -0.1128644094        0.7122985376        0.4192612812
C            -0.1128644094       -0.2122985376       -0.0807387188
C             0.1128644094        0.2877014624        0.5807387188
C             0.1128644094        0.2122985376        0.0807387188
C            -0.2070412719        0.6059488313        0.4002766269
C            -0.2070412719       -0.1059488313       -0.0997233731
C             0.2070412719        0.3940511687        0.5997233731
C             0.2070412719        0.1059488313        0.0997233731
C            -0.1462789699        0.4444371954        0.3446296582
C            -0.1462789699        0.0555628046       -0.1553703418
C             0.1462789699        0.5555628046        0.6553703418
C             0.1462789699       -0.0555628046        0.1553703418
C            -0.2416294436        0.3374088686        0.3257233255
C            -0.2416294436        0.1625911314       -0.1742766745
C             0.2416294436        0.6625911314        0.6742766745
C             0.2416294436       -0.1625911314        0.1742766745
H            -0.1931207467        0.2188198978        0.2835540495
H            -0.1931207467        0.2811801022       -0.2164459505
H             0.1931207467        0.7811801022        0.7164459505
H             0.1931207467       -0.2811801022        0.2164459505
C            -0.3902472093        0.3776978579        0.3596869314
C            -0.3902472093        0.1223021421       -0.1403130686
C             0.3902472093        0.6223021421        0.6403130686
C             0.3902472093       -0.1223021421        0.1403130686
C            -0.4508709983        0.5331112236        0.4144986082
C            -0.4508709983       -0.0331112236       -0.0855013918
C             0.4508709983        0.4668887764        0.5855013918
C             0.4508709983        0.0331112236        0.0855013918
C            -0.3624854215        0.6451958723        0.4338323285
C            -0.3624854215       -0.1451958723       -0.0661676715
C             0.3624854215        0.3548041277        0.5661676715
C             0.3624854215        0.1451958723        0.0661676715
H             0.0487267785        0.2615064742        0.2690209320
H             0.0487267785        0.2384935258       -0.2309790680
H            -0.0487267785        0.7384935258        0.7309790680
H            -0.0487267785       -0.2384935258        0.2309790680
H             0.4638108039        0.4998442619        0.2834090601
H             0.4638108039        0.0001557381       -0.2165909399
H            -0.4638108039        0.5001557381        0.7165909399
H            -0.4638108039       -0.0001557381        0.2165909399
H             0.2954995771        0.3100593201        0.2519870470
H             0.2954995771        0.1899406799       -0.2480129530
H            -0.2954995771        0.6899406799        0.7480129530
H            -0.2954995771       -0.1899406799        0.2480129530
H             0.1001034959        0.8808396331        0.4416988611
H             0.1001034959       -0.3808396331       -0.0583011389
H            -0.1001034959        0.1191603669        0.5583011389
H            -0.1001034959        0.3808396331        0.0583011389
H             0.3631307075        0.7892093340        0.3786242546
H             0.3631307075       -0.2892093340       -0.1213757454
H            -0.3631307075        0.2107906660        0.6213757454
H            -0.3631307075        0.2892093340        0.1213757454
H            -0.4618541116        0.2880453235        0.3450720680
H            -0.4618541116        0.2119546765       -0.1549279320
H             0.4618541116        0.7119546765        0.6549279320
H             0.4618541116       -0.2119546765        0.1549279320
H             0.4307830722        0.5639742084        0.4415796361
H             0.4307830722       -0.0639742084       -0.0584203639
H            -0.4307830722        0.4360257916        0.5584203639
H            -0.4307830722        0.0639742084        0.0584203639
H            -0.4132221480        0.7638337481        0.4760066957
H            -0.4132221480       -0.2638337481       -0.0239933043
H             0.4132221480        0.2361662519        0.5239933043
H             0.4132221480        0.2638337481        0.0239933043
C            -0.1720222308        0.8818896753        0.4767862729
C            -0.1720222308       -0.3818896753       -0.0232137271
C             0.1720222308        0.1181103247        0.5232137271
C             0.1720222308        0.3818896753        0.0232137271
H            -0.1031182724        0.1024253345        0.4735912707
H            -0.1031182724        0.3975746655       -0.0264087293
H             0.1031182724        0.8975746655        0.5264087293
H             0.1031182724       -0.3975746655        0.0264087293
H            -0.2828905752        0.9829582429        0.4942979785
H            -0.2828905752       -0.4829582429       -0.0057020215
H             0.2828905752        0.0170417571        0.5057020215
H             0.2828905752        0.4829582429        0.0057020215
H            -0.1751841575        0.6989390071        0.5084535725
H            -0.1751841575       -0.1989390071        0.0084535725
H             0.1751841575        0.3010609929        0.4915464275
H             0.1751841575        0.1989390071       -0.0084535725



data_15_monomer_d1.336_E4.175
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 12.035471390123599
_cell_length_b 3.8486112910000001
_cell_length_c 27.63253169365219
_cell_angle_alpha 90.
_cell_angle_beta 131.75077743718452
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.3507761261        0.3332869546        0.5118964714
C            -0.3507761261        0.1667130454        0.0118964714
C             0.3507761261        0.6667130454        0.4881035286
C             0.3507761261       -0.1667130454       -0.0118964714
C            -0.2551320240        0.2999575237        0.5779391438
C            -0.2551320240        0.2000424763        0.0779391438
C             0.2551320240        0.7000424763        0.4220608562
C             0.2551320240       -0.2000424763       -0.0779391438
C            -0.1035368753        0.4062878185        0.6182300693
C            -0.1035368753        0.0937121815        0.1182300693
C             0.1035368753        0.5937121815        0.3817699307
C             0.1035368753       -0.0937121815       -0.1182300693
C            -0.0505252645        0.5577934768        0.5888610510
C            -0.0505252645       -0.0577934768        0.0888610510
C             0.0505252645        0.4422065232        0.4111389490
C             0.0505252645        0.0577934768       -0.0888610510
C            -0.1555733967        0.5930729378        0.5199298367
C            -0.1555733967       -0.0930729378        0.0199298367
C             0.1555733967        0.4069270622        0.4800701633
C             0.1555733967        0.0930729378       -0.0199298367
C            -0.2999343901        0.4824291403        0.4827653040
C            -0.2999343901        0.0175708597       -0.0172346960
C             0.2999343901        0.5175708597        0.5172346960
C             0.2999343901       -0.0175708597        0.0172346960
C            -0.0054142575        0.3609414236        0.6853503192
C            -0.0054142575        0.1390585764        0.1853503192
C             0.0054142575        0.6390585764        0.3146496808
C             0.0054142575       -0.1390585764       -0.1853503192
C             0.1000315544        0.6606469976        0.6285045536
C             0.1000315544       -0.1606469976        0.1285045536
C            -0.1000315544        0.3393530024        0.3714954464
C            -0.1000315544        0.1606469976       -0.1285045536
C             0.1975302793        0.6132931222        0.6964149189
C             0.1975302793       -0.1132931222        0.1964149189
C            -0.1975302793        0.3867068778        0.3035850811
C            -0.1975302793        0.1132931222       -0.1964149189
C             0.1439654856        0.4580516585        0.7250815603
C             0.1439654856        0.0419483415        0.2250815603
C            -0.1439654856        0.5419483415        0.2749184397
C            -0.1439654856       -0.0419483415       -0.2250815603
C             0.2447676491        0.4054985487        0.7934195774
C             0.2447676491        0.0945014513        0.2934195774
C            -0.2447676491        0.5945014513        0.2065804226
C            -0.2447676491       -0.0945014513       -0.2934195774
H             0.2031968660        0.2783244029        0.8138985381
H             0.2031968660        0.2216755971        0.3138985381
H            -0.2031968660        0.7216755971        0.1861014619
H            -0.2031968660       -0.2216755971       -0.3138985381
C             0.3904494246        0.5085853066        0.8323247828
C             0.3904494246       -0.0085853066        0.3323247828
C            -0.3904494246        0.4914146934        0.1676752172
C            -0.3904494246        0.0085853066       -0.3323247828
C             0.4430774083        0.6665543902        0.8045330291
C             0.4430774083       -0.1665543902        0.3045330291
C            -0.4430774083        0.3334456098        0.1954669709
C            -0.4430774083        0.1665543902       -0.3045330291
C             0.3501017434        0.7151859772        0.7387681005
C             0.3501017434       -0.2151859772        0.2387681005
C            -0.3501017434        0.2848140228        0.2612318995
C            -0.3501017434        0.2151859772       -0.2387681005
H            -0.0455602602        0.2425381623        0.7070426899
H            -0.0455602602        0.2574618377        0.2070426899
H             0.0455602602        0.7574618377        0.2929573101
H             0.0455602602       -0.2574618377       -0.2070426899
H            -0.4658684012        0.2480575537        0.4818321832
H            -0.4658684012        0.2519424463       -0.0181678168
H             0.4658684012        0.7519424463        0.5181678168
H             0.4658684012       -0.2519424463        0.0181678168
H            -0.2925047273        0.1882781397        0.6011863257
H            -0.2925047273        0.3117218603        0.1011863257
H             0.2925047273        0.8117218603        0.3988136743
H             0.2925047273       -0.3117218603       -0.1011863257
H            -0.1219905784        0.7124878123        0.4957971898
H            -0.1219905784       -0.2124878123       -0.0042028102
H             0.1219905784        0.2875121877        0.5042028102
H             0.1219905784        0.2124878123        0.0042028102
H            -0.3769359293        0.5108497024        0.4302768561
H            -0.3769359293       -0.0108497024       -0.0697231439
H             0.3769359293        0.4891502976        0.5697231439
H             0.3769359293        0.0108497024        0.0697231439
H             0.4662742239        0.4697307637        0.8845313997
H             0.4662742239        0.0302692363        0.3845313997
H            -0.4662742239        0.5302692363        0.1154686003
H            -0.4662742239       -0.0302692363       -0.3845313997
H            -0.4413070369        0.7506391502        0.8357311825
H            -0.4413070369       -0.2506391502        0.3357311825
H             0.4413070369        0.2493608498        0.1642688175
H             0.4413070369        0.2506391502       -0.3357311825
H             0.3941127518        0.8377687947        0.7191349244
H             0.3941127518       -0.3377687947        0.2191349244
H            -0.3941127518        0.1622312053        0.2808650756
H            -0.3941127518        0.3377687947       -0.2191349244
C             0.1602456786        0.8197733919        0.6003181270
C             0.1602456786       -0.3197733919        0.1003181270
C            -0.1602456786        0.1802266081        0.3996818730
C            -0.1602456786        0.3197733919       -0.1003181270
H             0.1896244535        0.0931419474        0.6149167031
H             0.1896244535        0.4068580526        0.1149167031
H            -0.1896244535        0.9068580526        0.3850832969
H            -0.1896244535       -0.4068580526       -0.1149167031
H             0.2619753279        0.6884039415        0.6175497836
H             0.2619753279       -0.1884039415        0.1175497836
H            -0.2619753279        0.3115960585        0.3824502164
H            -0.2619753279        0.1884039415       -0.1175497836
H             0.0814126226        0.8103748612        0.5474530808
H             0.0814126226       -0.3103748612        0.0474530808
H            -0.0814126226        0.1896251388        0.4525469192
H            -0.0814126226        0.3103748612       -0.0474530808



data_16_monomer_d1.304_E4.318
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 30.922944958999999
_cell_length_b 5.858313388
_cell_length_c 5.3985623179999997
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4747484875        0.6420384372        0.4178311933
C             0.0252515125        0.3579615628        0.9178311933
C             0.5252515125        0.1420384372        0.0821688067
C            -0.0252515125       -0.1420384372       -0.4178311933
C             0.4421038024        0.4840495948        0.4190319474
C             0.0578961976        0.5159504052        0.9190319474
C             0.5578961976       -0.0159504052        0.0809680526
C            -0.0578961976        0.0159504052       -0.4190319474
C             0.4084400197        0.4935219715       -0.4014233723
C             0.0915599803        0.5064780285        0.0985766277
C             0.5915599803       -0.0064780285        0.9014233723
C            -0.0915599803        0.0064780285        0.4014233723
C             0.4083744099        0.6735270045       -0.2186689594
C             0.0916255901        0.3264729955        0.2813310406
C             0.5916255901        0.1735270045        0.7186689594
C            -0.0916255901       -0.1735270045        0.2186689594
C             0.4434045543        0.8320537190       -0.2249221591
C             0.0565954457        0.1679462810        0.2750778409
C             0.5565954457        0.3320537190        0.7249221591
C            -0.0565954457       -0.3320537190        0.2249221591
C             0.4756015154        0.8164172642       -0.3996414955
C             0.0243984846        0.1835827358        0.1003585045
C             0.5243984846        0.3164172642        0.8996414955
C            -0.0243984846       -0.3164172642        0.3996414955
C             0.3750611882        0.3335949045       -0.4025570803
C             0.1249388118        0.6664050955        0.0974429197
C             0.6249388118       -0.1664050955        0.9025570803
C            -0.1249388118        0.1664050955        0.4025570803
C             0.3746823798        0.6870793630       -0.0414530636
C             0.1253176202        0.3129206370        0.4585469364
C             0.6253176202        0.1870793630        0.5414530636
C            -0.1253176202       -0.1870793630        0.0414530636
C             0.3415914070        0.5200331954       -0.0419494354
C             0.1584085930        0.4799668046        0.4580505646
C             0.6584085930        0.0200331954        0.5419494354
C            -0.1584085930       -0.0200331954        0.0419494354
C             0.3418927813        0.3420800100       -0.2280610859
C             0.1581072187        0.6579199900        0.2719389141
C             0.6581072187       -0.1579199900        0.7280610859
C            -0.1581072187        0.1579199900        0.2280610859
C             0.3087695228        0.1732271861       -0.2278643472
C             0.1912304772        0.8267728139        0.2721356528
C             0.6912304772       -0.3267728139        0.7278643472
C            -0.1912304772        0.3267728139        0.2278643472
H             0.3103510181        0.0399087322       -0.3681894230
H             0.1896489819        0.9600912678        0.1318105770
H             0.6896489819       -0.4600912678        0.8681894230
H            -0.1896489819        0.4600912678        0.3681894230
C             0.2768737315        0.1734961707       -0.0522140260
C             0.2231262685        0.8265038293        0.4477859740
C             0.7231262685       -0.3265038293        0.5522140260
C            -0.2231262685        0.3265038293        0.0522140260
C             0.2762827853        0.3463221631        0.1320288971
C             0.2237172147        0.6536778369        0.6320288971
C             0.7237172147       -0.1536778369        0.3679711029
C            -0.2237172147        0.1536778369       -0.1320288971
C             0.3074580357        0.5131845737        0.1364567001
C             0.1925419643        0.4868154263        0.6364567001
C             0.6925419643        0.0131845737        0.3635432999
C            -0.1925419643       -0.0131845737       -0.1364567001
H             0.3750084368        0.1993973732        0.4584187085
H             0.1249915632        0.8006026268        0.9584187085
H             0.6249915632       -0.3006026268        0.0415812915
H            -0.1249915632        0.3006026268       -0.4584187085
H             0.4998262463        0.6349833490        0.2766364171
H             0.0001737537        0.3650166510        0.7766364171
H             0.5001737537        0.1349833490        0.2233635829
H            -0.0001737537       -0.1349833490       -0.2766364171
H             0.4406163654        0.3500372255        0.2793999103
H             0.0593836346        0.6499627745        0.7793999103
H             0.5593836346       -0.1499627745        0.2206000897
H            -0.0593836346        0.1499627745       -0.2793999103
H             0.4448785853        0.9678234052       -0.0880301342
H             0.0551214147        0.0321765948        0.4119698658
H             0.5551214147        0.4678234052        0.5880301342
H            -0.0551214147       -0.4678234052        0.0880301342
H             0.5020594698        0.9389802409       -0.3966957159
H            -0.0020594698        0.0610197591        0.1033042841
H             0.4979405302        0.4389802409        0.8966957159
H             0.0020594698       -0.4389802409        0.3966957159
H             0.2522928333        0.0406237764       -0.0521309010
H             0.2477071667        0.9593762236        0.4478690990
H             0.7477071667       -0.4593762236        0.5521309010
H            -0.2477071667        0.4593762236        0.0521309010
H             0.2509373287        0.3476263762        0.2720755875
H             0.2490626713        0.6523736238        0.7720755875
H             0.7490626713       -0.1523736238        0.2279244125
H            -0.2490626713        0.1523736238       -0.2720755875
H             0.3061222368        0.6406410127        0.2823183231
H             0.1938777632        0.3593589873        0.7823183231
H             0.6938777632        0.1406410127        0.2176816769
H            -0.1938777632       -0.1406410127       -0.2823183231
C             0.3752294191        0.8775594882        0.1444489774
C             0.1247705809        0.1224405118        0.6444489774
C             0.6247705809        0.3775594882        0.3555510226
C            -0.1247705809       -0.3775594882       -0.1444489774
H             0.3449927800        0.8891876073        0.2479269342
H             0.1550072200        0.1108123927        0.7479269342
H             0.6550072200        0.3891876073        0.2520730658
H            -0.1550072200       -0.3891876073       -0.2479269342
H             0.4016263942        0.8557927325        0.2782108054
H             0.0983736058        0.1442072675        0.7782108054
H             0.5983736058        0.3557927325        0.2217891946
H            -0.0983736058       -0.3557927325       -0.2782108054
H             0.3799273021        0.0424380717        0.0524840954
H             0.1200726979        0.9575619283        0.5524840954
H             0.6200726979       -0.4575619283        0.4475159046
H            -0.1200726979        0.4575619283       -0.0524840954



data_17_monomer_d1.286_E4.339
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 29.812163278
_cell_length_b 5.1807134030000004
_cell_length_c 12.844565506
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4705644462        0.6985054095        0.0935905302
C             0.0294355538        0.3014945905        0.5935905302
C             0.5294355538        0.1985054095        0.4064094698
C            -0.0294355538       -0.1985054095       -0.0935905302
C             0.5294355538        0.3014945905       -0.0935905302
C            -0.0294355538        0.6985054095        0.4064094698
C             0.4705644462       -0.1985054095        0.5935905302
C             0.0294355538        0.1985054095        0.0935905302
C             0.4635935032        0.5149244539        0.1687732283
C             0.0364064968        0.4850755461        0.6687732283
C             0.5364064968        0.0149244539        0.3312267717
C            -0.0364064968       -0.0149244539       -0.1687732283
C             0.5364064968        0.4850755461       -0.1687732283
C            -0.0364064968        0.5149244539        0.3312267717
C             0.4635935032       -0.0149244539        0.6687732283
C             0.0364064968        0.0149244539        0.1687732283
C             0.4225804028        0.5056887304        0.2257714944
C             0.0774195972        0.4943112696        0.7257714944
C             0.5774195972        0.0056887304        0.2742285056
C            -0.0774195972       -0.0056887304       -0.2257714944
C             0.5774195972        0.4943112696       -0.2257714944
C            -0.0774195972        0.5056887304        0.2742285056
C             0.4225804028       -0.0056887304        0.7257714944
C             0.0774195972        0.0056887304        0.2257714944
C             0.3875479739        0.6908820233        0.2030404765
C             0.1124520261        0.3091179767        0.7030404765
C             0.6124520261        0.1908820233        0.2969595235
C            -0.1124520261       -0.1908820233       -0.2030404765
C             0.6124520261        0.3091179767       -0.2030404765
C            -0.1124520261        0.6908820233        0.2969595235
C             0.3875479739       -0.1908820233        0.7030404765
C             0.1124520261        0.1908820233        0.2030404765
C             0.3966810023        0.8790827093        0.1246205895
C             0.1033189977        0.1209172907        0.6246205895
C             0.6033189977        0.3790827093        0.3753794105
C            -0.1033189977       -0.3790827093       -0.1246205895
C             0.6033189977        0.1209172907       -0.1246205895
C            -0.1033189977        0.8790827093        0.3753794105
C             0.3966810023       -0.3790827093        0.6246205895
C             0.1033189977        0.3790827093        0.1246205895
C             0.4366714109        0.8829709363        0.0718578543
C             0.0633285891        0.1170290637        0.5718578543
C             0.5633285891        0.3829709363        0.4281421457
C            -0.0633285891       -0.3829709363       -0.0718578543
C             0.5633285891        0.1170290637       -0.0718578543
C            -0.0633285891        0.8829709363        0.4281421457
C             0.4366714109       -0.3829709363        0.5718578543
C             0.0633285891        0.3829709363        0.0718578543
C             0.4155462188        0.3168270455        0.3014747404
C             0.0844537812        0.6831729545        0.8014747404
C             0.5844537812       -0.1831729545        0.1985252596
C            -0.0844537812        0.1831729545       -0.3014747404
C             0.5844537812        0.6831729545       -0.3014747404
C            -0.0844537812        0.3168270455        0.1985252596
C             0.4155462188        0.1831729545        0.8014747404
C             0.0844537812       -0.1831729545        0.3014747404
C             0.3463209229        0.6782408368        0.2572769260
C             0.1536790771        0.3217591632        0.7572769260
C             0.6536790771        0.1782408368        0.2427230740
C            -0.1536790771       -0.1782408368       -0.2572769260
C             0.6536790771        0.3217591632       -0.2572769260
C            -0.1536790771        0.6782408368        0.2427230740
C             0.3463209229       -0.1782408368        0.7572769260
C             0.1536790771        0.1782408368        0.2572769260
C             0.3407158942        0.4917930630        0.3366625521
C             0.1592841058        0.5082069370        0.8366625521
C             0.6592841058       -0.0082069370        0.1633374479
C            -0.1592841058        0.0082069370       -0.3366625521
C             0.6592841058        0.5082069370       -0.3366625521
C            -0.1592841058        0.4917930630        0.1633374479
C             0.3407158942        0.0082069370        0.8366625521
C             0.1592841058       -0.0082069370        0.3366625521
C             0.3757160513        0.3074065188        0.3584719382
C             0.1242839487        0.6925934812        0.8584719382
C             0.6242839487       -0.1925934812        0.1415280618
C            -0.1242839487        0.1925934812       -0.3584719382
C             0.6242839487        0.6925934812       -0.3584719382
C            -0.1242839487        0.3074065188        0.1415280618
C             0.3757160513        0.1925934812        0.8584719382
C             0.1242839487       -0.1925934812        0.3584719382
C             0.3688535171        0.1177237698        0.4371289220
C             0.1311464829        0.8822762302        0.9371289220
C             0.6311464829       -0.3822762302        0.0628710780
C            -0.1311464829        0.3822762302       -0.4371289220
C             0.6311464829        0.8822762302       -0.4371289220
C            -0.1311464829        0.1177237698        0.0628710780
C             0.3688535171        0.3822762302        0.9371289220
C             0.1311464829       -0.3822762302        0.4371289220
H             0.3951746875        0.9763243619        0.4512479151
H             0.1048253125        0.0236756381        0.9512479151
H             0.6048253125        0.4763243619        0.0487520849
H            -0.1048253125       -0.4763243619       -0.4512479151
H             0.6048253125        0.0236756381       -0.4512479151
H            -0.1048253125        0.9763243619        0.0487520849
H             0.3951746875       -0.4763243619        0.9512479151
H             0.1048253125        0.4763243619        0.4512479151
C             0.3299947758        0.1121346797        0.4942313421
C             0.1700052242        0.8878653203        0.9942313421
C             0.6700052242       -0.3878653203        0.0057686579
C            -0.1700052242        0.3878653203       -0.4942313421
C             0.6700052242        0.8878653203       -0.4942313421
C            -0.1700052242        0.1121346797        0.0057686579
C             0.3299947758        0.3878653203        0.9942313421
C             0.1700052242       -0.3878653203        0.4942313421
C             0.2959598810        0.2979274414        0.4752867376
C             0.2040401190        0.7020725586        0.9752867376
C             0.7040401190       -0.2020725586        0.0247132624
C            -0.2040401190        0.2020725586       -0.4752867376
C             0.7040401190        0.7020725586       -0.4752867376
C            -0.2040401190        0.2979274414        0.0247132624
C             0.2959598810        0.2020725586        0.9752867376
C             0.2040401190       -0.2020725586        0.4752867376
C             0.3010013820        0.4796045910        0.3982102947
C             0.1989986180        0.5203954090        0.8982102947
C             0.6989986180       -0.0203954090        0.1017897053
C            -0.1989986180        0.0203954090       -0.3982102947
C             0.6989986180        0.5203954090       -0.3982102947
C            -0.1989986180        0.4796045910        0.1017897053
C             0.3010013820        0.0203954090        0.8982102947
C             0.1989986180       -0.0203954090        0.3982102947
H             0.4414839334        0.1731680308        0.3155841080
H             0.0585160666        0.8268319692        0.8155841080
H             0.5585160666       -0.3268319692        0.1844158920
H            -0.0585160666        0.3268319692       -0.3155841080
H             0.5585160666        0.8268319692       -0.3155841080
H            -0.0585160666        0.1731680308        0.1844158920
H             0.4414839334        0.3268319692        0.8155841080
H             0.0585160666       -0.3268319692        0.3155841080
H             0.5018993508        0.7029529811        0.0501854606
H            -0.0018993508        0.2970470189        0.5501854606
H             0.4981006492        0.2029529811        0.4498145394
H             0.0018993508       -0.2029529811       -0.0501854606
H             0.4981006492        0.2970470189       -0.0501854606
H             0.0018993508        0.7029529811        0.4498145394
H             0.5018993508       -0.2029529811        0.5501854606
H            -0.0018993508        0.2029529811        0.0501854606
H             0.4891672372        0.3713789626        0.1868199391
H             0.0108327628        0.6286210374        0.6868199391
H             0.5108327628       -0.1286210374        0.3131800609
H            -0.0108327628        0.1286210374       -0.1868199391
H             0.5108327628        0.6286210374       -0.1868199391
H            -0.0108327628        0.3713789626        0.3131800609
H             0.4891672372        0.1286210374        0.6868199391
H             0.0108327628       -0.1286210374        0.1868199391
H             0.3717960559        0.0246297181        0.1057693171
H             0.1282039441        0.9753702819        0.6057693171
H             0.6282039441       -0.4753702819        0.3942306829
H            -0.1282039441        0.4753702819       -0.1057693171
H             0.6282039441        0.9753702819       -0.1057693171
H            -0.1282039441        0.0246297181        0.3942306829
H             0.3717960559        0.4753702819        0.6057693171
H             0.1282039441       -0.4753702819        0.1057693171
H             0.4422086507        0.0284897430        0.0122167924
H             0.0577913493        0.9715102570        0.5122167924
H             0.5577913493       -0.4715102570        0.4877832076
H            -0.0577913493        0.4715102570       -0.0122167924
H             0.5577913493        0.9715102570       -0.0122167924
H            -0.0577913493        0.0284897430        0.4877832076
H             0.4422086507        0.4715102570        0.5122167924
H             0.0577913493       -0.4715102570        0.0122167924
H             0.3253705148        0.9661534321       -0.4459937699
H             0.1746294852        0.0338465679        0.0540062301
H             0.6746294852        0.4661534321        0.9459937699
H            -0.1746294852       -0.4661534321        0.4459937699
H             0.6746294852        0.0338465679        0.4459937699
H            -0.1746294852        0.9661534321        0.9459937699
H             0.3253705148       -0.4661534321        0.0540062301
H             0.1746294852        0.4661534321       -0.4459937699
H             0.2654788944        0.2953755411       -0.4779049775
H             0.2345211056        0.7046244589        0.0220950225
H             0.7345211056       -0.2046244589        0.9779049775
H            -0.2345211056        0.2046244589        0.4779049775
H             0.7345211056        0.7046244589        0.4779049775
H            -0.2345211056        0.2953755411        0.9779049775
H             0.2654788944        0.2046244589        0.0220950225
H             0.2345211056       -0.2046244589       -0.4779049775
H             0.2743477694        0.6183656182        0.3845557309
H             0.2256522306        0.3816343818        0.8845557309
H             0.7256522306        0.1183656182        0.1154442691
H            -0.2256522306       -0.1183656182       -0.3845557309
H             0.7256522306        0.3816343818       -0.3845557309
H            -0.2256522306        0.6183656182        0.1154442691
H             0.2743477694       -0.1183656182        0.8845557309
H             0.2256522306        0.1183656182        0.3845557309
C             0.3078788309        0.8555962420        0.2317626582
C             0.1921211691        0.1444037580        0.7317626582
C             0.6921211691        0.3555962420        0.2682373418
C            -0.1921211691       -0.3555962420       -0.2317626582
C             0.6921211691        0.1444037580       -0.2317626582
C            -0.1921211691        0.8555962420        0.2682373418
C             0.3078788309       -0.3555962420        0.7317626582
C             0.1921211691        0.3555962420        0.2317626582
H             0.3150560409        0.9818801326        0.1658551716
H             0.1849439591        0.0181198674        0.6658551716
H             0.6849439591        0.4818801326        0.3341448284
H            -0.1849439591       -0.4818801326       -0.1658551716
H             0.6849439591        0.0181198674       -0.1658551716
H            -0.1849439591        0.9818801326        0.3341448284
H             0.3150560409       -0.4818801326        0.6658551716
H             0.1849439591        0.4818801326        0.1658551716
H             0.2992696812        0.9793112113        0.2981825560
H             0.2007303188        0.0206887887        0.7981825560
H             0.7007303188        0.4793112113        0.2018174440
H            -0.2007303188       -0.4793112113       -0.2981825560
H             0.7007303188        0.0206887887       -0.2981825560
H            -0.2007303188        0.9793112113        0.2018174440
H             0.2992696812       -0.4793112113        0.7981825560
H             0.2007303188        0.4793112113        0.2981825560
H             0.2775396991        0.7444939384        0.2125863656
H             0.2224603009        0.2555060616        0.7125863656
H             0.7224603009        0.2444939384        0.2874136344
H            -0.2224603009       -0.2444939384       -0.2125863656
H             0.7224603009        0.2555060616       -0.2125863656
H            -0.2224603009        0.7444939384        0.2874136344
H             0.2775396991       -0.2444939384        0.7125863656
H             0.2224603009        0.2444939384        0.2125863656



data_18_monomer_d1.329_E4.517
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 4.5990752755896525
_cell_length_b 12.836611381000001
_cell_length_c 16.269846515014713
_cell_angle_alpha 90.
_cell_angle_beta 87.831410062974385
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2606489288        0.7386641358        0.1047584787
C            -0.2606489288       -0.2386641358       -0.3952415213
C             0.2606489288        0.2613358642        0.8952415213
C             0.2606489288        0.2386641358        0.3952415213
C            -0.1644270726        0.7335698854        0.1831143406
C            -0.1644270726       -0.2335698854       -0.3168856594
C             0.1644270726        0.2664301146        0.8168856594
C             0.1644270726        0.2335698854        0.3168856594
C             0.0514167473        0.8033540106        0.2109935046
C             0.0514167473       -0.3033540106       -0.2890064954
C            -0.0514167473        0.1966459894        0.7890064954
C            -0.0514167473        0.3033540106        0.2890064954
C             0.1668088064        0.8831368811        0.1560298463
C             0.1668088064       -0.3831368811       -0.3439701537
C            -0.1668088064        0.1168631189        0.8439701537
C            -0.1668088064        0.3831368811        0.3439701537
C             0.0676250922        0.8826437992        0.0738119085
C             0.0676250922       -0.3826437992       -0.4261880915
C            -0.0676250922        0.1173562008        0.9261880915
C            -0.0676250922        0.3826437992        0.4261880915
C            -0.1374424433        0.8128710621        0.0489575813
C            -0.1374424433       -0.3128710621       -0.4510424187
C             0.1374424433        0.1871289379        0.9510424187
C             0.1374424433        0.3128710621        0.4510424187
C             0.1493093647        0.7964000664        0.2908437394
C             0.1493093647       -0.2964000664       -0.2091562606
C            -0.1493093647        0.2035999336        0.7091562606
C            -0.1493093647        0.2964000664        0.2091562606
C             0.3694076161        0.9560629212        0.1849423751
C             0.3694076161       -0.4560629212       -0.3150576249
C            -0.3694076161        0.0439370788        0.8150576249
C            -0.3694076161        0.4560629212        0.3150576249
C             0.4648854488        0.9478066094        0.2663172963
C             0.4648854488       -0.4478066094       -0.2336827037
C            -0.4648854488        0.0521933906        0.7336827037
C            -0.4648854488        0.4478066094        0.2336827037
C             0.3555724743        0.8657697177        0.3196618769
C             0.3555724743       -0.3657697177       -0.1803381231
C            -0.3555724743        0.1342302823        0.6803381231
C            -0.3555724743        0.3657697177        0.1803381231
C             0.4578704417        0.8576781749        0.4009657637
C             0.4578704417       -0.3576781749       -0.0990342363
C            -0.4578704417        0.1423218251        0.5990342363
C            -0.4578704417        0.3576781749        0.0990342363
H             0.3691827904        0.7959172252        0.4405936366
H             0.3691827904       -0.2959172252       -0.0594063634
H            -0.3691827904        0.2040827748        0.5594063634
H            -0.3691827904        0.2959172252        0.0594063634
C            -0.3397059453        0.9261402535        0.4288299314
C            -0.3397059453       -0.4261402535       -0.0711700686
C             0.3397059453        0.0738597465        0.5711700686
C             0.3397059453        0.4261402535        0.0711700686
C            -0.2326019987        0.0073310797        0.3770165478
C            -0.2326019987        0.4926689203       -0.1229834522
C             0.2326019987        0.9926689203        0.6229834522
C             0.2326019987       -0.4926689203        0.1229834522
C            -0.3278946149        0.0179727585        0.2986084413
C            -0.3278946149        0.4820272415       -0.2013915587
C             0.3278946149        0.9820272415        0.7013915587
C             0.3278946149       -0.4820272415        0.2013915587
H             0.0590751701        0.7367492867        0.3321631946
H             0.0590751701       -0.2367492867       -0.1678368054
H            -0.0590751701        0.2632507133        0.6678368054
H            -0.0590751701        0.2367492867        0.1678368054
H            -0.4326017055        0.6866221166        0.0858865398
H            -0.4326017055       -0.1866221166       -0.4141134602
H             0.4326017055        0.3133778834        0.9141134602
H             0.4326017055        0.1866221166        0.4141134602
H            -0.2552295048        0.6760498205        0.2260540639
H            -0.2552295048       -0.1760498205       -0.2739459361
H             0.2552295048        0.3239501795        0.7739459361
H             0.2552295048        0.1760498205        0.2739459361
H             0.1554867015        0.9387515669        0.0294515636
H             0.1554867015       -0.4387515669       -0.4705484364
H            -0.1554867015        0.0612484331        0.9705484364
H            -0.1554867015        0.4387515669        0.4705484364
H            -0.2084684459        0.8144742135        0.9859023251
H            -0.2084684459       -0.3144742135        0.4859023251
H             0.2084684459        0.1855257865        0.0140976749
H             0.2084684459        0.3144742135       -0.4859023251
H            -0.2601045390        0.9191633485        0.4906417824
H            -0.2601045390       -0.4191633485       -0.0093582176
H             0.2601045390        0.0808366515        0.5093582176
H             0.2601045390        0.4191633485        0.0093582176
H            -0.0717214607        0.0614755534        0.3993579755
H            -0.0717214607        0.4385244466       -0.1006420245
H             0.0717214607        0.9385244466        0.6006420245
H             0.0717214607       -0.4385244466        0.1006420245
H            -0.2413706711        0.0810297006        0.2604127510
H            -0.2413706711        0.4189702994       -0.2395872490
H             0.2413706711        0.9189702994        0.7395872490
H             0.2413706711       -0.4189702994        0.2395872490
C             0.4868756221        0.0429485102        0.1313105361
C             0.4868756221        0.4570514898       -0.3686894639
C            -0.4868756221        0.9570514898        0.8686894639
C            -0.4868756221       -0.4570514898        0.3686894639
H             0.4080303192        0.1194276669        0.1530737632
H             0.4080303192        0.3805723331       -0.3469262368
H            -0.4080303192        0.8805723331        0.8469262368
H            -0.4080303192       -0.3805723331        0.3469262368
H            -0.2748706188        0.0457432997        0.1314764042
H            -0.2748706188        0.4542567003       -0.3685235958
H             0.2748706188        0.9542567003        0.8685235958
H             0.2748706188       -0.4542567003        0.3685235958
H             0.4265384679        0.0352967149        0.0673744053
H             0.4265384679        0.4647032851       -0.4326255947
H            -0.4265384679        0.9647032851        0.9326255947
H            -0.4265384679       -0.4647032851        0.4326255947



data_19_monomer_d1.339_E4.540
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 12.10905187456382
_cell_length_b 3.8111834849999999
_cell_length_c 21.377565546716873
_cell_angle_alpha 90.
_cell_angle_beta 105.13579287334829
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.2197801890        0.0418637647        0.4135882710
C             0.2197801890        0.4581362353       -0.0864117290
C            -0.2197801890        0.9581362353        0.5864117290
C            -0.2197801890       -0.4581362353        0.0864117290
C             0.1529964445        0.1327648016        0.4536885319
C             0.1529964445        0.3672351984       -0.0463114681
C            -0.1529964445        0.8672351984        0.5463114681
C            -0.1529964445       -0.3672351984        0.0463114681
C             0.1908703805        0.0758826464        0.5218177305
C             0.1908703805        0.4241173536        0.0218177305
C            -0.1908703805        0.9241173536        0.4781822695
C            -0.1908703805       -0.4241173536       -0.0218177305
C             0.3018230141        0.9190600450        0.5490454878
C             0.3018230141       -0.4190600450        0.0490454878
C            -0.3018230141        0.0809399550        0.4509545122
C            -0.3018230141        0.4190600450       -0.0490454878
C             0.3690802828        0.8358982269        0.5053340258
C             0.3690802828       -0.3358982269        0.0053340258
C            -0.3690802828        0.1641017731        0.4946659742
C            -0.3690802828        0.3358982269       -0.0053340258
C             0.3296152564        0.8954376772        0.4400444387
C             0.3296152564       -0.3954376772       -0.0599555613
C            -0.3296152564        0.1045623228        0.5599555613
C            -0.3296152564        0.3954376772        0.0599555613
C             0.1219043495        0.1664110462        0.5623442984
C             0.1219043495        0.3335889538        0.0623442984
C            -0.1219043495        0.8335889538        0.4376557016
C            -0.1219043495       -0.3335889538       -0.0623442984
C             0.3390109601        0.8556286501        0.6164189183
C             0.3390109601       -0.3556286501        0.1164189183
C            -0.3390109601        0.1443713499        0.3835810817
C            -0.3390109601        0.3556286501       -0.1164189183
C             0.2679475643        0.9512449701        0.6566430047
C             0.2679475643       -0.4512449701        0.1566430047
C            -0.2679475643        0.0487550299        0.3433569953
C            -0.2679475643        0.4512449701       -0.1566430047
C             0.1574217174        0.1081648275        0.6290585755
C             0.1574217174        0.3918351725        0.1290585755
C            -0.1574217174        0.8918351725        0.3709414245
C            -0.1574217174       -0.3918351725       -0.1290585755
C             0.0868966211        0.2000265578        0.6704875389
C             0.0868966211        0.2999734422        0.1704875389
C            -0.0868966211        0.7999734422        0.3295124611
C            -0.0868966211       -0.2999734422       -0.1704875389
H             0.0034406725        0.3163276870        0.6488145507
H             0.0034406725        0.1836723130        0.1488145507
H            -0.0034406725        0.6836723130        0.3511854493
H            -0.0034406725       -0.1836723130       -0.1488145507
C             0.1227840544        0.1445159239        0.7359800309
C             0.1227840544        0.3554840761        0.2359800309
C            -0.1227840544        0.8554840761        0.2640199691
C            -0.1227840544       -0.3554840761       -0.2359800309
C             0.2317523593        0.9943358459        0.7634770218
C             0.2317523593       -0.4943358459        0.2634770218
C            -0.2317523593        0.0056641541        0.2365229782
C            -0.2317523593        0.4943358459       -0.2634770218
C             0.3016200317        0.9008574215        0.7250567788
C             0.3016200317       -0.4008574215        0.2250567788
C            -0.3016200317        0.0991425785        0.2749432212
C            -0.3016200317        0.4008574215       -0.2250567788
H             0.0385297851        0.2840523322        0.5413647217
H             0.0385297851        0.2159476678        0.0413647217
H            -0.0385297851        0.7159476678        0.4586352783
H            -0.0385297851       -0.2159476678       -0.0413647217
H             0.1891850045        0.0811313445        0.3615239896
H             0.1891850045        0.4188686555       -0.1384760104
H            -0.1891850045        0.9188686555        0.6384760104
H            -0.1891850045       -0.4188686555        0.1384760104
H             0.0687522723        0.2478814582        0.4340796789
H             0.0687522723        0.2521185418       -0.0659203211
H            -0.0687522723        0.7521185418        0.5659203211
H            -0.0687522723       -0.2521185418        0.0659203211
H             0.4538871988        0.7246571900        0.5238671888
H             0.4538871988       -0.2246571900        0.0238671888
H            -0.4538871988        0.2753428100        0.4761328112
H            -0.4538871988        0.2246571900       -0.0238671888
H             0.3833671773        0.8295838006        0.4080827131
H             0.3833671773       -0.3295838006       -0.0919172869
H            -0.3833671773        0.1704161994        0.5919172869
H            -0.3833671773        0.3295838006        0.0919172869
H             0.0678320007        0.2173210303        0.7669174657
H             0.0678320007        0.2826789697        0.2669174657
H            -0.0678320007        0.7826789697        0.2330825343
H            -0.0678320007       -0.2826789697       -0.2669174657
H             0.2599766124        0.9524512793        0.8155821009
H             0.2599766124       -0.4524512793        0.3155821009
H            -0.2599766124        0.0475487207        0.1844178991
H            -0.2599766124        0.4524512793       -0.3155821009
H             0.3843981501        0.7840179303        0.7473018942
H             0.3843981501       -0.2840179303        0.2473018942
H            -0.3843981501        0.2159820697        0.2526981058
H            -0.3843981501        0.2840179303       -0.2473018942
C             0.4532890775        0.6903040163        0.6464863211
C             0.4532890775       -0.1903040163        0.1464863211
C            -0.4532890775        0.3096959837        0.3535136789
C            -0.4532890775        0.1903040163       -0.1464863211
H            -0.4832756582        0.8838973656        0.6718460991
H            -0.4832756582       -0.3838973656        0.1718460991
H             0.4832756582        0.1161026344        0.3281539009
H             0.4832756582        0.3838973656       -0.1718460991
H             0.4462956322        0.4919825886        0.6823308348
H             0.4462956322        0.0080174114        0.1823308348
H            -0.4462956322        0.5080174114        0.3176691652
H            -0.4462956322       -0.0080174114       -0.1823308348
H             0.4893007952        0.5601730791        0.6107944847
H             0.4893007952       -0.0601730791        0.1107944847
H            -0.4893007952        0.4398269209        0.3892055153
H            -0.4893007952        0.0601730791       -0.1107944847



data_20_monomer_d1.289_E4.681
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 9.7960719005628043
_cell_length_b 5.4122804809999998
_cell_length_c 11.48217029964918
_cell_angle_alpha 90.
_cell_angle_beta 54.371435693952684
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0608341153        0.3688588252       -0.3492864677
C            -0.0608341153       -0.1311411748        0.3492864677
C             0.1084110558        0.5433666450       -0.4530082324
C            -0.1084110558        0.0433666450        0.4530082324
C             0.2750472769        0.5470676162        0.4188905535
C            -0.2750472769        0.0470676162       -0.4188905535
C             0.3945115056        0.3638366799        0.3981455392
C            -0.3945115056       -0.1361633201       -0.3981455392
C             0.3386839849        0.1856782210       -0.4911258753
C            -0.3386839849       -0.3143217790        0.4911258753
C             0.1774616652        0.1888747646       -0.3686950518
C            -0.1774616652       -0.3111252354        0.3686950518
C             0.3260467751        0.7281171053        0.3144954064
C            -0.3260467751        0.2281171053       -0.3144954064
C            -0.4378327151        0.3685214007        0.2736425552
C             0.4378327151       -0.1314785993       -0.2736425552
C            -0.3887213134        0.5529488142        0.1688072280
C             0.3887213134        0.0529488142       -0.1688072280
C             0.4896869211        0.7338406795        0.1898883496
C            -0.4896869211        0.2338406795       -0.1898883496
C            -0.4612895062        0.9194613775        0.0842791445
C             0.4612895062        0.4194613775       -0.0842791445
H             0.4448927527        0.0525349917        0.1020205448
H            -0.4448927527       -0.4474650083       -0.1020205448
C            -0.2997000555        0.9328057254       -0.0362547497
C             0.2997000555        0.4328057254        0.0362547497
C            -0.1789011566        0.7592143429       -0.0568481706
C             0.1789011566        0.2592143429        0.0568481706
C            -0.2217449746        0.5752501664        0.0413658962
C             0.2217449746        0.0752501664       -0.0413658962
H             0.2371976563        0.8699604691        0.3318763270
H            -0.2371976563        0.3699604691       -0.3318763270
H            -0.0656409951        0.3698849577       -0.2506586465
H             0.0656409951       -0.1301150423        0.2506586465
H             0.0205445934        0.6841371663       -0.4393979142
H            -0.0205445934        0.1841371663        0.4393979142
H             0.4261715087        0.0466929150        0.4967427250
H            -0.4261715087       -0.4533070850       -0.4967427250
H             0.1391034450        0.0543132977       -0.2845839847
H            -0.1391034450       -0.4456867023        0.2845839847
H            -0.2642874969        0.0746188364       -0.1162807452
H             0.2642874969       -0.4253811636        0.1162807452
H            -0.0509223552        0.7697368506       -0.1532089874
H             0.0509223552        0.2697368506        0.1532089874
H            -0.1257218866        0.4442856134        0.0206457114
H             0.1257218866       -0.0557143866       -0.0206457114
C            -0.3162584619        0.1808793095        0.2596853832
C             0.3162584619       -0.3191206905       -0.2596853832
H            -0.3645625844        0.9928086831        0.2735283018
H             0.3645625844        0.4928086831       -0.2735283018
H            -0.1945653364        0.1860407854        0.1555893999
H             0.1945653364       -0.3139592146       -0.1555893999
H            -0.2946068125        0.2065073193        0.3426372747
H             0.2946068125       -0.2934926807       -0.3426372747



data_21_monomer_d1.282_E4.916
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 20.058621989727186
_cell_length_b 5.0364659400000003
_cell_length_c 12.961099129731458
_cell_angle_alpha 90.
_cell_angle_beta 130.5686582434908
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.3438202402        0.9049021953        0.1775906296
C            -0.3438202402       -0.4049021953       -0.3224093704
C             0.3438202402        0.0950978047        0.8224093704
C             0.3438202402        0.4049021953        0.3224093704
C            -0.2646224773        0.8891424744        0.3071414405
C            -0.2646224773       -0.3891424744       -0.1928585595
C             0.2646224773        0.1108575256        0.6928585595
C             0.2646224773        0.3891424744        0.1928585595
C            -0.2494919527        0.6949216327        0.4001947189
C            -0.2494919527       -0.1949216327       -0.0998052811
C             0.2494919527        0.3050783673        0.5998052811
C             0.2494919527        0.1949216327        0.0998052811
C            -0.3188295488        0.5130702436        0.3578000259
C            -0.3188295488       -0.0130702436       -0.1421999741
C             0.3188295488        0.4869297564        0.6421999741
C             0.3188295488        0.0130702436        0.1421999741
C            -0.3997334199        0.5347853869        0.2217587014
C            -0.3997334199       -0.0347853869       -0.2782412986
C             0.3997334199        0.4652146131        0.7782412986
C             0.3997334199        0.0347853869        0.2782412986
C            -0.4120247033        0.7246630798        0.1345356662
C            -0.4120247033       -0.2246630798       -0.3654643338
C             0.4120247033        0.2753369202        0.8654643338
C             0.4120247033        0.2246630798        0.3654643338
C            -0.1691904541        0.6804951667        0.5326177984
C            -0.1691904541       -0.1804951667        0.0326177984
C             0.1691904541        0.3195048333        0.4673822016
C             0.1691904541        0.1804951667       -0.0326177984
C            -0.3058376949        0.3230791130        0.4498206021
C            -0.3058376949        0.1769208870       -0.0501793979
C             0.3058376949        0.6769208870        0.5501793979
C             0.3058376949       -0.1769208870        0.0501793979
C            -0.2234503484        0.3074271715        0.5825322842
C            -0.2234503484        0.1925728285        0.0825322842
C             0.2234503484        0.6925728285        0.4174677158
C             0.2234503484       -0.1925728285       -0.0825322842
C            -0.1542609813        0.4906554534        0.6240402396
C            -0.1542609813        0.0093445466        0.1240402396
C             0.1542609813        0.5093445466        0.3759597604
C             0.1542609813       -0.0093445466       -0.1240402396
C            -0.0722516324        0.4792774925        0.7594221697
C            -0.0722516324        0.0207225075        0.2594221697
C             0.0722516324        0.5207225075        0.2405778303
C             0.0722516324       -0.0207225075       -0.2594221697
H            -0.0217000577        0.6219121269        0.7886031770
H            -0.0217000577       -0.1219121269        0.2886031770
H             0.0217000577        0.3780878731        0.2113968230
H             0.0217000577        0.1219121269       -0.2886031770
C            -0.0577171418        0.2957905513        0.8502642434
C            -0.0577171418        0.2042094487        0.3502642434
C             0.0577171418        0.7042094487        0.1497357566
C             0.0577171418       -0.2042094487       -0.3502642434
C            -0.1247159535        0.1128933260        0.8097571910
C            -0.1247159535        0.3871066740        0.3097571910
C             0.1247159535        0.8871066740        0.1902428090
C             0.1247159535       -0.3871066740       -0.3097571910
C            -0.2045142871        0.1181987678        0.6805683033
C            -0.2045142871        0.3818012322        0.1805683033
C             0.2045142871        0.8818012322        0.3194316967
C             0.2045142871       -0.3818012322       -0.1805683033
H            -0.1178106455        0.8232825822        0.5660244654
H            -0.1178106455       -0.3232825822        0.0660244654
H             0.1178106455        0.1767174178        0.4339755346
H             0.1178106455        0.3232825822       -0.0660244654
H            -0.3545398664        0.0560726580        0.1082623759
H            -0.3545398664        0.4439273420       -0.3917376241
H             0.3545398664        0.9439273420        0.8917376241
H             0.3545398664       -0.4439273420        0.3917376241
H            -0.2120445715        0.0273818453        0.3410873257
H            -0.2120445715        0.4726181547       -0.1589126743
H             0.2120445715        0.9726181547        0.6589126743
H             0.2120445715       -0.4726181547        0.1589126743
H            -0.4528602298        0.3988868734        0.1869029622
H            -0.4528602298        0.1011131266       -0.3130970378
H             0.4528602298        0.6011131266        0.8130970378
H             0.4528602298       -0.1011131266        0.3130970378
H            -0.4748796053        0.7383493980        0.0316002741
H            -0.4748796053       -0.2383493980       -0.4683997259
H             0.4748796053        0.2616506020        0.9683997259
H             0.4748796053        0.2383493980        0.4683997259
H             0.0047826466        0.2905265668        0.9537276336
H             0.0047826466        0.2094734332        0.4537276336
H            -0.0047826466        0.7094734332        0.0462723664
H            -0.0047826466       -0.2094734332       -0.4537276336
H            -0.1131991198        0.9675042562        0.8818753192
H            -0.1131991198       -0.4675042562        0.3818753192
H             0.1131991198        0.0324957438        0.1181246808
H             0.1131991198        0.4675042562       -0.3818753192
H            -0.2536648453        0.9733014089        0.6537096942
H            -0.2536648453       -0.4733014089        0.1537096942
H             0.2536648453        0.0266985911        0.3462903058
H             0.2536648453        0.4733014089       -0.1537096942
C            -0.3810043295        0.1465989533        0.4044716082
C            -0.3810043295        0.3534010467       -0.0955283918
C             0.3810043295        0.8534010467        0.5955283918
C             0.3810043295       -0.3534010467        0.0955283918
H            -0.4380710552        0.2650926642        0.3706933417
H            -0.4380710552        0.2349073358       -0.1293066583
H             0.4380710552        0.7349073358        0.6293066583
H             0.4380710552       -0.2349073358        0.1293066583
H            -0.3650036105        0.0138922218        0.4844539584
H            -0.3650036105        0.4861077782       -0.0155460416
H             0.3650036105        0.9861077782        0.5155460416
H             0.3650036105       -0.4861077782        0.0155460416
H            -0.4024768895        0.0219207824        0.3181780863
H            -0.4024768895        0.4780792176       -0.1818219137
H             0.4024768895        0.9780792176        0.6818219137
H             0.4024768895       -0.4780792176        0.1818219137



data_22_monomer_d1.279_E4.970
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 19.090772268999999
_cell_length_b 9.9013579969999999
_cell_length_c 5.275711072
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.6540560601       -0.0465091578        0.0994260859
C             0.3459439399        0.0465091578       -0.4005739141
C             0.1540560601        0.0465091578        0.0994260859
C            -0.1540560601       -0.0465091578       -0.4005739141
C             0.6784326241       -0.1765916920        0.0973168422
C             0.3215673759        0.1765916920       -0.4026831578
C             0.1784326241        0.1765916920        0.0973168422
C            -0.1784326241       -0.1765916920       -0.4026831578
C             0.6534948760       -0.2736436858        0.2754097045
C             0.3465051240        0.2736436858       -0.2245902955
C             0.1534948760        0.2736436858        0.2754097045
C            -0.1534948760       -0.2736436858       -0.2245902955
C             0.6024998810       -0.2341106628        0.4641919747
C             0.3975001190        0.2341106628       -0.0358080253
C             0.1024998810        0.2341106628        0.4641919747
C            -0.1024998810       -0.2341106628       -0.0358080253
C             0.5779509459       -0.0978646408        0.4562596249
C             0.4220490541        0.0978646408       -0.0437403751
C             0.0779509459        0.0978646408        0.4562596249
C            -0.0779509459       -0.0978646408       -0.0437403751
C             0.6026946820       -0.0076780366        0.2798179339
C             0.3973053180        0.0076780366       -0.2201820661
C             0.1026946820        0.0076780366        0.2798179339
C            -0.1026946820       -0.0076780366       -0.2201820661
C             0.6773037072       -0.4068226677        0.2670039887
C             0.3226962928        0.4068226677       -0.2329960113
C             0.1773037072        0.4068226677        0.2670039887
C            -0.1773037072       -0.4068226677       -0.2329960113
C             0.5787138780       -0.3293870995        0.6446297073
C             0.4212861220        0.3293870995        0.1446297073
C             0.0787138780        0.3293870995        0.6446297073
C            -0.0787138780       -0.3293870995        0.1446297073
C             0.6041322940       -0.4636481792        0.6348158044
C             0.3958677060        0.4636481792        0.1348158044
C             0.1041322940        0.4636481792        0.6348158044
C            -0.1041322940       -0.4636481792        0.1348158044
C             0.6537315506        0.4973594917        0.4414823677
C             0.3462684494       -0.4973594917       -0.0585176323
C             0.1537315506       -0.4973594917        0.4414823677
C            -0.1537315506        0.4973594917       -0.0585176323
C             0.6785595606        0.3617771277        0.4329466956
C             0.3214404394       -0.3617771277       -0.0670533044
C             0.1785595606       -0.3617771277        0.4329466956
C            -0.1785595606        0.3617771277       -0.0670533044
H             0.7159418993        0.3350624931        0.2854401281
H             0.2840581007       -0.3350624931       -0.2145598719
H             0.2159418993       -0.3350624931        0.2854401281
H            -0.2159418993        0.3350624931       -0.2145598719
C             0.6566909018        0.2680401862        0.6071052113
C             0.3433090982       -0.2680401862        0.1071052113
C             0.1566909018       -0.2680401862        0.6071052113
C            -0.1566909018        0.2680401862        0.1071052113
C             0.6076478557        0.3051590240        0.7966830816
C             0.3923521443       -0.3051590240        0.2966830816
C             0.1076478557       -0.3051590240        0.7966830816
C            -0.1076478557        0.3051590240        0.2966830816
C             0.5822378628        0.4346067335        0.8095680795
C             0.4177621372       -0.4346067335        0.3095680795
C             0.0822378628       -0.4346067335        0.8095680795
C            -0.0822378628        0.4346067335        0.3095680795
H             0.7147637650       -0.4363769483        0.1215668955
H             0.2852362350        0.4363769483       -0.3784331045
H             0.2147637650        0.4363769483        0.1215668955
H            -0.2147637650       -0.4363769483       -0.3784331045
H             0.6734220821        0.0264471977        0.9618722360
H             0.3265779179       -0.0264471977        0.4618722360
H             0.1734220821       -0.0264471977        0.9618722360
H            -0.1734220821        0.0264471977        0.4618722360
H             0.7170111467       -0.2088294220        0.9581158934
H             0.2829888533        0.2088294220        0.4581158934
H             0.2170111467        0.2088294220        0.9581158934
H            -0.2170111467       -0.2088294220        0.4581158934
H             0.5388945793       -0.0638500129        0.5920383205
H             0.4611054207        0.0638500129        0.0920383205
H             0.0388945793        0.0638500129        0.5920383205
H            -0.0388945793       -0.0638500129        0.0920383205
H             0.5833546099        0.0956077484        0.2805300937
H             0.4166453901       -0.0956077484       -0.2194699063
H             0.0833546099       -0.0956077484        0.2805300937
H            -0.0833546099        0.0956077484       -0.2194699063
H             0.6763308612        0.1649201085        0.5985697293
H             0.3236691388       -0.1649201085        0.0985697293
H             0.1763308612       -0.1649201085        0.5985697293
H            -0.1763308612        0.1649201085        0.0985697293
H             0.5895118387        0.2296876303        0.9314654398
H             0.4104881613       -0.2296876303        0.4314654398
H             0.0895118387       -0.2296876303        0.9314654398
H            -0.0895118387        0.2296876303        0.4314654398
H             0.5442044711        0.4597361171        0.9551747891
H             0.4557955289       -0.4597361171        0.4551747891
H             0.0442044711       -0.4597361171        0.9551747891
H            -0.0442044711        0.4597361171        0.4551747891
C             0.5262819104       -0.2906271207        0.8437506022
C             0.4737180896        0.2906271207        0.3437506022
C             0.0262819104        0.2906271207        0.8437506022
C            -0.0262819104       -0.2906271207        0.3437506022
H             0.5286087167       -0.1832041807        0.8904511307
H             0.4713912833        0.1832041807        0.3904511307
H             0.0286087167        0.1832041807        0.8904511307
H            -0.0286087167       -0.1832041807        0.3904511307
H             0.5351579567       -0.3450101574        0.0208455774
H             0.4648420433        0.3450101574       -0.4791544226
H             0.0351579567        0.3450101574        0.0208455774
H            -0.0351579567       -0.3450101574       -0.4791544226
H             0.4723902617       -0.3142827701        0.7849410516
H             0.5276097383        0.3142827701        0.2849410516
H            -0.0276097383        0.3142827701        0.7849410516
H             0.0276097383       -0.3142827701        0.2849410516



data_23_monomer_d1.276_E5.021
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.013316837930244
_cell_length_b 5.0689800619999996
_cell_length_c 13.137794115970578
_cell_angle_alpha 90.
_cell_angle_beta 89.629076074216627
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.1495660741        0.1285783555        0.2759815443
C            -0.1495660741        0.3714216445       -0.2240184557
C             0.1495660741        0.8714216445        0.7240184557
C             0.1495660741       -0.3714216445        0.2240184557
C            -0.2282723719        0.1324361824        0.3295627093
C            -0.2282723719        0.3675638176       -0.1704372907
C             0.2282723719        0.8675638176        0.6704372907
C             0.2282723719       -0.3675638176        0.1704372907
C            -0.2435212729        0.3203374826        0.4083744686
C            -0.2435212729        0.1796625174       -0.0916255314
C             0.2435212729        0.6796625174        0.5916255314
C             0.2435212729       -0.1796625174        0.0916255314
C            -0.1746158954        0.5082950162        0.4326886738
C            -0.1746158954       -0.0082950162       -0.0673113262
C             0.1746158954        0.4917049838        0.5673113262
C             0.1746158954        0.0082950162        0.0673113262
C            -0.0940142528        0.4975573656        0.3747208277
C            -0.0940142528        0.0024426344       -0.1252791723
C             0.0940142528        0.5024426344        0.6252791723
C             0.0940142528       -0.0024426344        0.1252791723
C            -0.0819021851        0.3146366694        0.2986944787
C            -0.0819021851        0.1853633306       -0.2013055213
C             0.0819021851        0.6853633306        0.7013055213
C             0.0819021851       -0.1853633306        0.2013055213
C            -0.3235112690        0.3233655879        0.4633472495
C            -0.3235112690        0.1766344121       -0.0366527505
C             0.3235112690        0.6766344121        0.5366527505
C             0.3235112690       -0.1766344121        0.0366527505
C            -0.1879169501        0.6942728194        0.5115661647
C            -0.1879169501       -0.1942728194        0.0115661647
C             0.1879169501        0.3057271806        0.4884338353
C             0.1879169501        0.1942728194       -0.0115661647
C            -0.2693276245        0.6946372034        0.5662309986
C            -0.2693276245       -0.1946372034        0.0662309986
C             0.2693276245        0.3053627966        0.4337690014
C             0.2693276245        0.1946372034       -0.0662309986
C            -0.3380978661        0.5055669908        0.5413336276
C            -0.3380978661       -0.0055669908        0.0413336276
C             0.3380978661        0.4944330092        0.4586663724
C             0.3380978661        0.0055669908       -0.0413336276
C            -0.4194303960        0.5062744996        0.5981077856
C            -0.4194303960       -0.0062744996        0.0981077856
C             0.4194303960        0.4937255004        0.4018922144
C             0.4194303960        0.0062744996       -0.0981077856
H            -0.4699760150        0.3609510940        0.5786017957
H            -0.4699760150        0.1390489060        0.0786017957
H             0.4699760150        0.6390489060        0.4213982043
H             0.4699760150       -0.1390489060       -0.0786017957
C            -0.4336667928        0.6839997258        0.6751414721
C            -0.4336667928       -0.1839997258        0.1751414721
C             0.4336667928        0.3160002742        0.3248585279
C             0.4336667928        0.1839997258       -0.1751414721
C            -0.3664766253        0.8695815958        0.6998693071
C            -0.3664766253       -0.3695815958        0.1998693071
C             0.3664766253        0.1304184042        0.3001306929
C             0.3664766253        0.3695815958       -0.1998693071
C            -0.2873879406        0.8747091025        0.6472788830
C            -0.2873879406       -0.3747091025        0.1472788830
C             0.2873879406        0.1252908975        0.3527211170
C             0.2873879406        0.3747091025       -0.1472788830
H            -0.3749596399        0.1786463942        0.4458516286
H            -0.3749596399        0.3213536058       -0.0541483714
H             0.3749596399        0.8213536058        0.5541483714
H             0.3749596399       -0.3213536058        0.0541483714
H            -0.1391635062        0.9826677811        0.2163480556
H            -0.1391635062       -0.4826677811       -0.2836519444
H             0.1391635062        0.0173322189        0.7836519444
H             0.1391635062        0.4826677811        0.2836519444
H            -0.2803832825        0.9898672751        0.3127926557
H            -0.2803832825       -0.4898672751       -0.1872073443
H             0.2803832825        0.0101327249        0.6872073443
H             0.2803832825        0.4898672751        0.1872073443
H            -0.0409354202        0.6365999927        0.3916296763
H            -0.0409354202       -0.1365999927       -0.1083703237
H             0.0409354202        0.3634000073        0.6083703237
H             0.0409354202        0.1365999927        0.1083703237
H            -0.0196629350        0.3112760017        0.2557082476
H            -0.0196629350        0.1887239983       -0.2442917524
H             0.0196629350        0.6887239983        0.7442917524
H             0.0196629350       -0.1887239983        0.2442917524
H            -0.4959466924        0.6838087741        0.7179327488
H            -0.4959466924       -0.1838087741        0.2179327488
H             0.4959466924        0.3161912259        0.2820672512
H             0.4959466924        0.1838087741       -0.2179327488
H            -0.3769866526        0.0085527932        0.7618766613
H            -0.3769866526        0.4914472068        0.2618766613
H             0.3769866526        0.9914472068        0.2381233387
H             0.3769866526       -0.4914472068       -0.2618766613
H            -0.2379699057        0.0199725547        0.6689868401
H            -0.2379699057        0.4800274453        0.1689868401
H             0.2379699057        0.9800274453        0.3310131599
H             0.2379699057       -0.4800274453       -0.1689868401
C            -0.1146572767        0.8851393111        0.5363538673
C            -0.1146572767       -0.3851393111        0.0363538673
C             0.1146572767        0.1148606889        0.4636461327
C             0.1146572767        0.3851393111       -0.0363538673
H            -0.0574263219        0.7833892244        0.5702251836
H            -0.0574263219       -0.2833892244        0.0702251836
H             0.0574263219        0.2166107756        0.4297748164
H             0.0574263219        0.2833892244       -0.0702251836
H            -0.1359134962        0.0385060953        0.5894496038
H            -0.1359134962        0.4614939047        0.0894496038
H             0.1359134962        0.9614939047        0.4105503962
H             0.1359134962       -0.4614939047       -0.0894496038
H            -0.0901713596        0.9847980911        0.4676898263
H            -0.0901713596       -0.4847980911       -0.0323101737
H             0.0901713596        0.0152019089        0.5323101737
H             0.0901713596        0.4847980911        0.0323101737



data_24_monomer_d1.289_E5.144
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 18.054044018999999
_cell_length_b 5.3898246079999996
_cell_length_c 10.169031499000001
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.7688461931        0.1514061451       -0.0971793227
C            -0.2688461931        0.8485938549        0.4028206773
C             0.2311538069       -0.3485938549        0.5971793227
C             0.2688461931        0.3485938549        0.0971793227
C             0.7086151818        0.1743298166       -0.0162933232
C            -0.2086151818        0.8256701834        0.4837066768
C             0.2913848182       -0.3256701834        0.5162933232
C             0.2086151818        0.3256701834        0.0162933232
C             0.6556156245        0.3671820729       -0.0349337480
C            -0.1556156245        0.6328179271        0.4650662520
C             0.3443843755       -0.1328179271        0.5349337480
C             0.1556156245        0.1328179271        0.0349337480
C             0.6652276850        0.5418917283       -0.1419008312
C            -0.1652276850        0.4581082717        0.3580991688
C             0.3347723150        0.0418917283        0.6419008312
C             0.1652276850       -0.0418917283        0.1419008312
C             0.7285825347        0.5082456987       -0.2242935688
C            -0.2285825347        0.4917543013        0.2757064312
C             0.2714174653        0.0082456987        0.7242935688
C             0.2285825347       -0.0082456987        0.2242935688
C             0.7786232737        0.3206751547       -0.2026695220
C            -0.2786232737        0.6793248453        0.2973304780
C             0.2213767263       -0.1793248453        0.7026695220
C             0.2786232737        0.1793248453        0.2026695220
C             0.5938423747        0.3848481193        0.0468125036
C            -0.0938423747        0.6151518807        0.5468125036
C             0.4061576253       -0.1151518807        0.4531874964
C             0.0938423747        0.1151518807       -0.0468125036
C             0.6121806032        0.7315000999       -0.1618520040
C            -0.1121806032        0.2684999001        0.3381479960
C             0.3878193968        0.2315000999        0.6618520040
C             0.1121806032       -0.2315000999        0.1618520040
C             0.5505525822        0.7483049591       -0.0760556993
C            -0.0505525822        0.2516950409        0.4239443007
C             0.4494474178        0.2483049591        0.5760556993
C             0.0505525822       -0.2483049591        0.0760556993
C             0.5413495268        0.5721385681        0.0296722050
C            -0.0413495268        0.4278614319        0.5296722050
C             0.4586504732        0.0721385681        0.4703277950
C             0.0413495268       -0.0721385681       -0.0296722050
C             0.4784349442        0.5909684094        0.1137489872
C             0.0215650558        0.4090315906        0.6137489872
C             0.5215650558        0.0909684094        0.3862510128
C            -0.0215650558       -0.0909684094       -0.1137489872
H             0.4728336450        0.4561305599        0.1929831408
H             0.0271663550        0.5438694401        0.6929831408
H             0.5271663550       -0.0438694401        0.3070168592
H            -0.0271663550        0.0438694401       -0.1929831408
C             0.4268354539        0.7745243907        0.0953527692
C             0.0731645461        0.2254756093        0.5953527692
C             0.5731645461        0.2745243907        0.4046472308
C            -0.0731645461       -0.2745243907       -0.0953527692
C             0.4351869009        0.9474105031       -0.0084876964
C             0.0648130991        0.0525894969        0.4915123036
C             0.5648130991        0.4474105031        0.5084876964
C            -0.0648130991       -0.4474105031        0.0084876964
C             0.4951468512        0.9348376106       -0.0912974637
C             0.0048531488        0.0651623894        0.4087025363
C             0.5048531488        0.4348376106        0.5912974637
C            -0.0048531488       -0.4348376106        0.0912974637
H             0.5857117740        0.2474149316        0.1239589137
H            -0.0857117740        0.7525850684        0.6239589137
H             0.4142882260       -0.2525850684        0.3760410863
H             0.0857117740        0.2525850684       -0.1239589137
H             0.8085328677        1.0024816429       -0.0816441313
H            -0.3085328677       -0.0024816429        0.4183558687
H             0.1914671323        0.5024816429        0.5816441313
H             0.3085328677       -0.5024816429        0.0816441313
H             0.6992337514        0.0417398994        0.0628714773
H            -0.1992337514        0.9582601006        0.5628714773
H             0.3007662486       -0.4582601006        0.4371285227
H             0.1992337514        0.4582601006       -0.0628714773
H             0.7374017148        0.6312126115       -0.3074703368
H            -0.2374017148        0.3687873885        0.1925296632
H             0.2625982852        0.1312126115        0.8074703368
H             0.2374017148       -0.1312126115        0.3074703368
H             0.8263202274        0.3018346470       -0.2676069741
H            -0.3263202274        0.6981653530        0.2323930259
H             0.1736797726       -0.1981653530        0.7676069741
H             0.3263202274        0.1981653530        0.2676069741
H             0.3792093085        0.7911144534        0.1603583008
H             0.1207906915        0.2088855466        0.6603583008
H             0.6207906915        0.2911144534        0.3396416992
H            -0.1207906915       -0.2911144534       -0.1603583008
H             0.3935450024        0.0911004324       -0.0214788719
H             0.1064549976        0.9088995676        0.4785211281
H             0.6064549976       -0.4088995676        0.5214788719
H            -0.1064549976        0.4088995676        0.0214788719
H             0.5006854862        0.0691121208       -0.1703008459
H            -0.0006854862        0.9308878792        0.3296991541
H             0.4993145138       -0.4308878792        0.6703008459
H             0.0006854862        0.4308878792        0.1703008459
C             0.6186463210        0.9149646250       -0.2725310230
C            -0.1186463210        0.0850353750        0.2274689770
C             0.3813536790        0.4149646250        0.7725310230
C             0.1186463210       -0.4149646250        0.2725310230
H             0.5711741864        0.9029044475       -0.3396782717
H            -0.0711741864        0.0970955525        0.1603217283
H             0.4288258136        0.4029044475        0.8396782717
H             0.0711741864       -0.4029044475        0.3396782717
H             0.6192764412        0.1060466039       -0.2359340183
H            -0.1192764412        0.8939533961        0.2640659817
H             0.3807235588       -0.3939533961        0.7359340183
H             0.1192764412        0.3939533961        0.2359340183
H             0.6687373121        0.8898467381       -0.3308694135
H            -0.1687373121        0.1101532619        0.1691305865
H             0.3312626879        0.3898467381        0.8308694135
H             0.1687373121       -0.3898467381        0.3308694135



data_25_monomer_d1.287_E5.161
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.0893811321894731
_cell_length_b 11.891024496
_cell_length_c 11.771131891182556
_cell_angle_alpha 90.
_cell_angle_beta 86.627395299255539
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2872768198        0.5343205788        0.6247652952
C            -0.2872768198       -0.0343205788        0.1247652952
C             0.2872768198        0.4656794212        0.3752347048
C             0.2872768198        0.0343205788       -0.1247652952
C            -0.1199472656        0.5388736354        0.6772411424
C            -0.1199472656       -0.0388736354        0.1772411424
C             0.1199472656        0.4611263646        0.3227588576
C             0.1199472656        0.0388736354       -0.1772411424
C            -0.0806662137        0.4627919225        0.7661537065
C            -0.0806662137        0.0372080775        0.2661537065
C             0.0806662137        0.5372080775        0.2338462935
C             0.0806662137       -0.0372080775       -0.2661537065
C            -0.2168273015        0.3766274570        0.7983564632
C            -0.2168273015        0.1233725430        0.2983564632
C             0.2168273015        0.6233725430        0.2016435368
C             0.2168273015       -0.1233725430       -0.2983564632
C            -0.3889037940        0.3746064123        0.7411772072
C            -0.3889037940        0.1253935877        0.2411772072
C             0.3889037940        0.6253935877        0.2588227928
C             0.3889037940       -0.1253935877       -0.2411772072
C            -0.4243285807        0.4518493272        0.6583856168
C            -0.4243285807        0.0481506728        0.1583856168
C             0.4243285807        0.5481506728        0.3416143832
C             0.4243285807       -0.0481506728       -0.1583856168
C             0.0846240378        0.4717521223        0.8244258907
C             0.0846240378        0.0282478777        0.3244258907
C            -0.0846240378        0.5282478777        0.1755741093
C            -0.0846240378       -0.0282478777       -0.3244258907
C            -0.1801543736        0.2997184618        0.8858811524
C            -0.1801543736        0.2002815382        0.3858811524
C             0.1801543736        0.7002815382        0.1141188476
C             0.1801543736       -0.2002815382       -0.3858811524
C            -0.0173375414        0.3139097624        0.9482238056
C            -0.0173375414        0.1860902376        0.4482238056
C             0.0173375414        0.6860902376        0.0517761944
C             0.0173375414       -0.1860902376       -0.4482238056
C             0.1173359749        0.4012168964        0.9160219903
C             0.1173359749        0.0987831036        0.4160219903
C            -0.1173359749        0.5987831036        0.0839780097
C            -0.1173359749       -0.0987831036       -0.4160219903
C             0.2795281951        0.4156259337        0.9803571988
C             0.2795281951        0.0843740663        0.4803571988
C            -0.2795281951        0.5843740663        0.0196428012
C            -0.2795281951       -0.0843740663       -0.4803571988
H             0.3782136031        0.4822378365        0.9545580555
H             0.3782136031        0.0177621635        0.4545580555
H            -0.3782136031        0.5177621635        0.0454419445
H            -0.3782136031       -0.0177621635       -0.4545580555
C             0.3086436137        0.3496327248        0.0730376508
C             0.3086436137        0.1503672752       -0.4269623492
C            -0.3086436137        0.6503672752        0.9269623492
C            -0.3086436137       -0.1503672752        0.4269623492
C             0.1758918004        0.2646341520        0.1061310493
C             0.1758918004        0.2353658480       -0.3938689507
C            -0.1758918004        0.7353658480        0.8938689507
C            -0.1758918004       -0.2353658480        0.3938689507
C             0.0192055514        0.2470686430        0.0453485331
C             0.0192055514        0.2529313570       -0.4546514669
C            -0.0192055514        0.7529313570        0.9546514669
C            -0.0192055514       -0.2529313570        0.4546514669
H             0.1863562250        0.5376487827        0.8007750433
H             0.1863562250       -0.0376487827        0.3007750433
H            -0.1863562250        0.4623512173        0.1992249567
H            -0.1863562250        0.0376487827       -0.3007750433
H            -0.3146683646        0.5945445749        0.5580994272
H            -0.3146683646       -0.0945445749        0.0580994272
H             0.3146683646        0.4054554251        0.4419005728
H             0.3146683646        0.0945445749       -0.0580994272
H            -0.0161638429        0.6033104272        0.6536000654
H            -0.0161638429       -0.1033104272        0.1536000654
H             0.0161638429        0.3966895728        0.3463999346
H             0.0161638429        0.1033104272       -0.1536000654
H            -0.4962407736        0.3125838459        0.7660078402
H            -0.4962407736        0.1874161541        0.2660078402
H             0.4962407736        0.6874161541        0.2339921598
H             0.4962407736       -0.1874161541       -0.2660078402
H             0.4415475342        0.4494733539        0.6179006554
H             0.4415475342        0.0505266461        0.1179006554
H            -0.4415475342        0.5505266461        0.3820993446
H            -0.4415475342       -0.0505266461       -0.1179006554
H             0.4307354062        0.3635293798        0.1233066988
H             0.4307354062        0.1364706202       -0.3766933012
H            -0.4307354062        0.6364706202        0.8766933012
H            -0.4307354062       -0.1364706202        0.3766933012
H             0.1963577956        0.2138777835        0.1814325947
H             0.1963577956        0.2861222165       -0.3185674053
H            -0.1963577956        0.7861222165        0.8185674053
H            -0.1963577956       -0.2861222165        0.3185674053
H            -0.0809193620        0.1823169987        0.0737645850
H            -0.0809193620        0.3176830013       -0.4262354150
H             0.0809193620        0.8176830013        0.9262354150
H             0.0809193620       -0.3176830013        0.4262354150
C            -0.3158482359        0.2049454026        0.9114024424
C            -0.3158482359        0.2950545974        0.4114024424
C             0.3158482359        0.7950545974        0.0885975576
C             0.3158482359       -0.2950545974       -0.4114024424
H            -0.4435525204        0.2336072254        0.9603905969
H            -0.4435525204        0.2663927746        0.4603905969
H             0.4435525204        0.7663927746        0.0396094031
H             0.4435525204       -0.2663927746       -0.4603905969
H            -0.2538275311        0.1376562349        0.9601364971
H            -0.2538275311        0.3623437651        0.4601364971
H             0.2538275311        0.8623437651        0.0398635029
H             0.2538275311       -0.3623437651       -0.4601364971
H            -0.3625054584        0.1675887667        0.8326585154
H            -0.3625054584        0.3324112333        0.3326585154
H             0.3625054584        0.8324112333        0.1673414846
H             0.3625054584       -0.3324112333       -0.3326585154



data_26_monomer_d1.276_E5.310
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 9.9368284968254095
_cell_length_b 7.3036903559999997
_cell_length_c 21.071570362540932
_cell_angle_alpha 90.
_cell_angle_beta 139.17171336614302
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2499141475        0.5686569118        0.1737370065
C            -0.2499141475       -0.0686569118       -0.3262629935
C             0.2499141475        0.4313430882        0.8262629935
C             0.2499141475        0.0686569118        0.3262629935
C            -0.3812379852        0.5298662655        0.1758994692
C            -0.3812379852       -0.0298662655       -0.3241005308
C             0.3812379852        0.4701337345        0.8241005308
C             0.3812379852        0.0298662655        0.3241005308
C            -0.3308402597        0.5773704280        0.2575653127
C            -0.3308402597       -0.0773704280       -0.2424346873
C             0.3308402597        0.4226295720        0.7424346873
C             0.3308402597        0.0773704280        0.2424346873
C            -0.1361123670        0.6646571721        0.3402092639
C            -0.1361123670       -0.1646571721       -0.1597907361
C             0.1361123670        0.3353428279        0.6597907361
C             0.1361123670        0.1646571721        0.1597907361
C            -0.0056806748        0.7047692261        0.3340081198
C            -0.0056806748       -0.2047692261       -0.1659918802
C             0.0056806748        0.2952307739        0.6659918802
C             0.0056806748        0.2047692261        0.1659918802
C            -0.0605582142        0.6590197858        0.2534998606
C            -0.0605582142       -0.1590197858       -0.2465001394
C             0.0605582142        0.3409802142        0.7465001394
C             0.0605582142        0.1590197858        0.2465001394
C            -0.4661614206        0.5401107513        0.2591220800
C            -0.4661614206       -0.0401107513       -0.2408779200
C             0.4661614206        0.4598892487        0.7408779200
C             0.4661614206        0.0401107513        0.2408779200
C            -0.0791870372        0.7051745623        0.4238019140
C            -0.0791870372       -0.2051745623       -0.0761980860
C             0.0791870372        0.2948254377        0.5761980860
C             0.0791870372        0.2051745623        0.0761980860
C            -0.2175535750        0.6652954252        0.4243931301
C            -0.2175535750       -0.1652954252       -0.0756068699
C             0.2175535750        0.3347045748        0.5756068699
C             0.2175535750        0.1652954252        0.0756068699
C            -0.4157771971        0.5842291613        0.3396032362
C            -0.4157771971       -0.0842291613       -0.1603967638
C             0.4157771971        0.4157708387        0.6603967638
C             0.4157771971        0.0842291613        0.1603967638
C             0.4437760053        0.5476729786        0.3398406801
C             0.4437760053       -0.0476729786       -0.1601593199
C            -0.4437760053        0.4523270214        0.6601593199
C            -0.4437760053        0.0476729786        0.1601593199
H             0.2955466395        0.4864675247        0.2753125490
H             0.2955466395        0.0135324753       -0.2246874510
H            -0.2955466395        0.5135324753        0.7246874510
H            -0.2955466395       -0.0135324753        0.2246874510
C             0.4942402363        0.5857463189        0.4195468225
C             0.4942402363       -0.0857463189       -0.0804531775
C            -0.4942402363        0.4142536811        0.5804531775
C            -0.4942402363        0.0857463189        0.0804531775
C            -0.3098174719        0.6606658702        0.5039442026
C            -0.3098174719       -0.1606658702        0.0039442026
C             0.3098174719        0.3393341298        0.4960557974
C             0.3098174719        0.1606658702       -0.0039442026
C            -0.1710073043        0.6993006070        0.5062280299
C            -0.1710073043       -0.1993006070        0.0062280299
C             0.1710073043        0.3006993930        0.4937719701
C             0.1710073043        0.1993006070       -0.0062280299
H             0.3870297166        0.4739408801        0.1967959256
H             0.3870297166        0.0260591199       -0.3032040744
H            -0.3870297166        0.5260591199        0.8032040744
H            -0.3870297166       -0.0260591199        0.3032040744
H            -0.2903074027        0.5300626193        0.1109705618
H            -0.2903074027       -0.0300626193       -0.3890294382
H             0.2903074027        0.4699373807        0.8890294382
H             0.2903074027        0.0300626193        0.3890294382
H             0.4734172369        0.4605022522        0.1151606590
H             0.4734172369        0.0394977478       -0.3848393410
H            -0.4734172369        0.5394977478        0.8848393410
H            -0.4734172369       -0.0394977478        0.3848393410
H             0.1411456236        0.7721923410        0.3946882175
H             0.1411456236       -0.2721923410       -0.1053117825
H            -0.1411456236        0.2278076590        0.6053117825
H            -0.1411456236        0.2721923410        0.1053117825
H             0.0427256156        0.6919243787        0.2512745675
H             0.0427256156       -0.1919243787       -0.2487254325
H            -0.0427256156        0.3080756213        0.7487254325
H            -0.0427256156        0.1919243787        0.2487254325
H             0.3846982822        0.5586394357        0.4183145767
H             0.3846982822       -0.0586394357       -0.0816854233
H            -0.3846982822        0.4413605643        0.5816854233
H            -0.3846982822        0.0586394357        0.0816854233
H            -0.2682812145        0.6859688032        0.5680045672
H            -0.2682812145       -0.1859688032        0.0680045672
H             0.2682812145        0.3140311968        0.4319954328
H             0.2682812145        0.1859688032       -0.0680045672
H            -0.0211687538        0.7538660423        0.5727337386
H            -0.0211687538       -0.2538660423        0.0727337386
H             0.0211687538        0.2461339577        0.4272662614
H             0.0211687538        0.2538660423       -0.0727337386
C             0.1275125233        0.7890263743        0.5102770635
C             0.1275125233       -0.2890263743        0.0102770635
C            -0.1275125233        0.2109736257        0.4897229365
C            -0.1275125233        0.2890263743       -0.0102770635
H             0.1289829561        0.9356743217        0.4989872474
H             0.1289829561       -0.4356743217       -0.0010127526
H            -0.1289829561        0.0643256783        0.5010127526
H            -0.1289829561        0.4356743217        0.0010127526
H             0.1749498667        0.7758076376        0.5766666886
H             0.1749498667       -0.2758076376        0.0766666886
H            -0.1749498667        0.2241923624        0.4233333114
H            -0.1749498667        0.2758076376       -0.0766666886
H             0.2480346349        0.7237026621        0.5248793310
H             0.2480346349       -0.2237026621        0.0248793310
H            -0.2480346349        0.2762973379        0.4751206690
H            -0.2480346349        0.2237026621       -0.0248793310



data_27_monomer_d1.303_E5.448
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.163990593999999
_cell_length_b 11.099524325999999
_cell_length_c 6.6975554400000004
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4064726162        0.5366525687        0.0124746052
C             0.0935273838        0.4633474313        0.5124746052
C             0.5935273838        0.0366525687        0.4875253948
C            -0.0935273838       -0.0366525687       -0.0124746052
C             0.4871080896        0.5419846154        0.1410757745
C             0.0128919104        0.4580153846        0.6410757745
C             0.5128919104        0.0419846154        0.3589242255
C            -0.0128919104       -0.0419846154       -0.1410757745
C             0.4898429934        0.4706593679        0.3180469035
C             0.0101570066        0.5293406321        0.8180469035
C             0.5101570066       -0.0293406321        0.1819530965
C            -0.0101570066        0.0293406321       -0.3180469035
C             0.4049258222        0.3930786693        0.3655880193
C             0.0950741778        0.6069213307        0.8655880193
C             0.5950741778       -0.1069213307        0.1344119807
C            -0.0950741778        0.1069213307       -0.3655880193
C             0.3235004121        0.3891372363        0.2248937446
C             0.1764995879        0.6108627637        0.7248937446
C             0.6764995879       -0.1108627637        0.2751062554
C            -0.1764995879        0.1108627637       -0.2248937446
C             0.3241739074        0.4581491492        0.0551145723
C             0.1758260926        0.5418508508        0.5551145723
C             0.6758260926       -0.0418508508        0.4448854277
C            -0.1758260926        0.0418508508       -0.0551145723
C             0.5731374963        0.4752638909        0.4464661989
C            -0.0731374963        0.5247361091        0.9464661989
C             0.4268625037       -0.0247361091        0.0535338011
C             0.0731374963        0.0247361091       -0.4464661989
C             0.4051338577        0.3262745965       -0.4545366820
C             0.0948661423        0.6737254035        0.0454633180
C             0.5948661423       -0.1737254035        0.9545366820
C            -0.0948661423        0.1737254035        0.4545366820
C             0.4906746991        0.3319427819       -0.3268906977
C             0.0093253009        0.6680572181        0.1731093023
C             0.5093253009       -0.1680572181        0.8268906977
C            -0.0093253009        0.1680572181        0.3268906977
C             0.5759799997        0.4075385055       -0.3780115853
C            -0.0759799997        0.5924614945        0.1219884147
C             0.4240200003       -0.0924614945        0.8780115853
C             0.0759799997        0.0924614945        0.3780115853
C             0.6607784839        0.4130776669       -0.2461993090
C            -0.1607784839        0.5869223331        0.2538006910
C             0.3392215161       -0.0869223331        0.7461993090
C             0.1607784839        0.0869223331        0.2461993090
H             0.7248018016        0.4700675850       -0.2879513378
H            -0.2248018016        0.5299324150        0.2120486622
H             0.2751981984       -0.0299324150        0.7879513378
H             0.2248018016        0.0299324150        0.2879513378
C             0.6623274779        0.3481199935       -0.0722157088
C            -0.1623274779        0.6518800065        0.4277842912
C             0.3376725221       -0.1518800065        0.5722157088
C             0.1623274779        0.1518800065        0.0722157088
C             0.5792894137        0.2725759882       -0.0216671288
C            -0.0792894137        0.7274240118        0.4783328712
C             0.4207105863       -0.2274240118        0.5216671288
C             0.0792894137        0.2274240118        0.0216671288
C             0.4964211581        0.2649792766       -0.1453518612
C             0.0035788419        0.7350207234        0.3546481388
C             0.5035788419       -0.2350207234        0.6453518612
C            -0.0035788419        0.2350207234        0.1453518612
H             0.6369087288        0.5336581174        0.4091194491
H            -0.1369087288        0.4663418826        0.9091194491
H             0.3630912712        0.0336581174        0.0908805509
H             0.1369087288       -0.0336581174       -0.4091194491
H             0.4060490468        0.5906369870       -0.1232235863
H             0.0939509532        0.4093630130        0.3767764137
H             0.5939509532        0.0906369870        0.6232235863
H            -0.0939509532       -0.0906369870        0.1232235863
H             0.5513590371        0.6008584457        0.1103164347
H            -0.0513590371        0.3991415543        0.6103164347
H             0.4486409629        0.1008584457        0.3896835653
H             0.0513590371       -0.1008584457       -0.1103164347
H             0.2592158660        0.3299885879        0.2512645184
H             0.2407841340        0.6700114121        0.7512645184
H             0.7407841340       -0.1700114121        0.2487354816
H            -0.2407841340        0.1700114121       -0.2512645184
H             0.2605336663        0.4535489858       -0.0481049055
H             0.2394663337        0.5464510142        0.4518950945
H             0.7394663337       -0.0464510142        0.5481049055
H            -0.2394663337        0.0464510142        0.0481049055
H             0.7273136244        0.3533346907        0.0278599460
H            -0.2273136244        0.6466653093        0.5278599460
H             0.2726863756       -0.1466653093        0.4721400540
H             0.2273136244        0.1466653093       -0.0278599460
H             0.5810585542        0.2212391747        0.1167358815
H            -0.0810585542        0.7787608253        0.6167358815
H             0.4189414458       -0.2787608253        0.3832641185
H             0.0810585542        0.2787608253       -0.1167358815
H             0.4335501647        0.2070543770       -0.1029903730
H             0.0664498353        0.7929456230        0.3970096270
H             0.5664498353       -0.2929456230        0.6029903730
H            -0.0664498353        0.2929456230        0.1029903730
C             0.3153298489        0.2513447282       -0.3925577529
C             0.1846701511        0.7486552718        0.1074422471
C             0.6846701511       -0.2486552718        0.8925577529
C            -0.1846701511        0.2486552718        0.3925577529
H             0.2539560325        0.2517639232       -0.5018902449
H             0.2460439675        0.7482360768       -0.0018902449
H             0.7460439675       -0.2482360768        1.0018902449
H            -0.2460439675        0.2482360768        0.5018902449
H             0.3365526891        0.1568795768       -0.3667369591
H             0.1634473109        0.8431204232        0.1332630409
H             0.6634473109       -0.3431204232        0.8667369591
H            -0.1634473109        0.3431204232        0.3667369591
H             0.2836715919        0.2857873580       -0.2519992474
H             0.2163284081        0.7142126420        0.2480007526
H             0.7163284081       -0.2142126420        0.7519992474
H            -0.2163284081        0.2142126420        0.2519992474



data_28_monomer_d1.297_E5.459
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 12.187895251141208
_cell_length_b 13.212374289
_cell_length_c 8.6578606815092769
_cell_angle_alpha 90.
_cell_angle_beta 44.841149393687793
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.3125867036        0.2634847250        0.6942633180
C            -0.3125867036        0.2365152750        0.1942633180
C             0.3125867036        0.7365152750        0.3057366820
C             0.3125867036       -0.2365152750       -0.1942633180
C            -0.1603512277        0.2538540688        0.5864463000
C            -0.1603512277        0.2461459312        0.0864463000
C             0.1603512277        0.7461459312        0.4135537000
C             0.1603512277       -0.2461459312       -0.0864463000
C            -0.0912124826        0.3232189881        0.6230037323
C            -0.0912124826        0.1767810119        0.1230037323
C             0.0912124826        0.6767810119        0.3769962677
C             0.0912124826       -0.1767810119       -0.1230037323
C            -0.1824238413        0.4066163570        0.7733650484
C            -0.1824238413        0.0933836430        0.2733650484
C             0.1824238413        0.5933836430        0.2266349516
C             0.1824238413       -0.0933836430       -0.2733650484
C            -0.3405059203        0.4131507381        0.8819891502
C            -0.3405059203        0.0868492619        0.3819891502
C             0.3405059203        0.5868492619        0.1180108498
C             0.3405059203       -0.0868492619       -0.3819891502
C            -0.4038501160        0.3436717917        0.8455297860
C            -0.4038501160        0.1563282083        0.3455297860
C             0.4038501160        0.6563282083        0.1544702140
C             0.4038501160       -0.1563282083       -0.3455297860
C             0.0629344281        0.3113973961        0.5167236551
C             0.0629344281        0.1886026039        0.0167236551
C            -0.0629344281        0.6886026039        0.4832763449
C            -0.0629344281       -0.1886026039       -0.0167236551
C            -0.1143472973        0.4772055384        0.8079536601
C            -0.1143472973        0.0227944616        0.3079536601
C             0.1143472973        0.5227944616        0.1920463399
C             0.1143472973       -0.0227944616       -0.3079536601
C             0.0437098645        0.4658734057        0.6926103826
C             0.0437098645        0.0341265943        0.1926103826
C            -0.0437098645        0.5341265943        0.3073896174
C            -0.0437098645       -0.0341265943       -0.1926103826
C             0.1321398327        0.3799445333        0.5493898040
C             0.1321398327        0.1200554667        0.0493898040
C            -0.1321398327        0.6200554667        0.4506101960
C            -0.1321398327       -0.1200554667       -0.0493898040
C             0.2886916953        0.3670150456        0.4436466192
C             0.2886916953        0.1329849544       -0.0563533808
C            -0.2886916953        0.6329849544        0.5563533808
C            -0.2886916953       -0.1329849544        0.0563533808
H             0.3529790412        0.3011705781        0.3384167802
H             0.3529790412        0.1988294219       -0.1615832198
H            -0.3529790412        0.6988294219        0.6615832198
H            -0.3529790412       -0.1988294219        0.1615832198
C             0.3581043221        0.4365873944        0.4693644602
C             0.3581043221        0.0634126056       -0.0306355398
C            -0.3581043221        0.5634126056        0.5306355398
C            -0.3581043221       -0.0634126056        0.0306355398
C             0.2747222784        0.5238349894        0.5999880476
C             0.2747222784       -0.0238349894        0.0999880476
C            -0.2747222784        0.4761650106        0.4000119524
C            -0.2747222784        0.0238349894       -0.0999880476
C             0.1225272528        0.5374452373        0.7091652207
C             0.1225272528       -0.0374452373        0.2091652207
C            -0.1225272528        0.4625547627        0.2908347793
C            -0.1225272528        0.0374452373       -0.2091652207
H             0.1307403046        0.2477776854        0.4051049367
H             0.1307403046        0.2522223146       -0.0948950633
H            -0.1307403046        0.7522223146        0.5948950633
H            -0.1307403046       -0.2522223146        0.0948950633
H            -0.3625669626        0.2108445722        0.6610714889
H            -0.3625669626        0.2891554278        0.1610714889
H             0.3625669626        0.7891554278        0.3389285111
H             0.3625669626       -0.2891554278       -0.1610714889
H            -0.0890903091        0.1926125087        0.4698150096
H            -0.0890903091        0.3073874913       -0.0301849904
H             0.0890903091        0.8073874913        0.5301849904
H             0.0890903091       -0.3073874913        0.0301849904
H            -0.4130782422        0.4743326604        0.9969051154
H            -0.4130782422        0.0256673396        0.4969051154
H             0.4130782422        0.5256673396        0.0030948846
H             0.4130782422       -0.0256673396       -0.4969051154
H             0.4746571699        0.3503700087        0.9327889495
H             0.4746571699        0.1496299913        0.4327889495
H            -0.4746571699        0.6496299913        0.0672110505
H            -0.4746571699       -0.1496299913       -0.4327889495
H             0.4778803543        0.4259082581        0.3874407641
H             0.4778803543        0.0740917419       -0.1125592359
H            -0.4778803543        0.5740917419        0.6125592359
H            -0.4778803543       -0.0740917419        0.1125592359
H             0.3315087917        0.5813846260        0.6132991041
H             0.3315087917       -0.0813846260        0.1132991041
H            -0.3315087917        0.4186153740        0.3867008959
H            -0.3315087917        0.0813846260       -0.1132991041
H             0.0625867361        0.6057496941        0.8053215346
H             0.0625867361       -0.1057496941        0.3053215346
H            -0.0625867361        0.3942503059        0.1946784654
H            -0.0625867361        0.1057496941       -0.3053215346
C            -0.2069986164        0.5643925981        0.9634828380
C            -0.2069986164       -0.0643925981        0.4634828380
C             0.2069986164        0.4356074019        0.0365171620
C             0.2069986164        0.0643925981       -0.4634828380
H            -0.3315401085        0.5476236358        0.0926233186
H            -0.3315401085       -0.0476236358       -0.4073766814
H             0.3315401085        0.4523763642        0.9073766814
H             0.3315401085        0.0476236358        0.4073766814
H            -0.1711747937        0.5829929556        0.0454848792
H            -0.1711747937       -0.0829929556       -0.4545151208
H             0.1711747937        0.4170070444        0.9545151208
H             0.1711747937        0.0829929556        0.4545151208
H            -0.1915310090        0.6325764233        0.8767726173
H            -0.1915310090       -0.1325764233        0.3767726173
H             0.1915310090        0.3674235767        0.1232273827
H             0.1915310090        0.1325764233       -0.3767726173



data_29_monomer_d1.282_E5.524
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 10.007418726919724
_cell_length_b 5.0201793849999996
_cell_length_c 9.9030450776868353
_cell_angle_alpha 90.
_cell_angle_beta 88.982131388129957
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2522527684        0.4726330485        0.3324648052
C             0.2522527684       -0.0273669515       -0.3324648052
C            -0.3136105627        0.6617050135        0.4117375973
C             0.3136105627        0.1617050135       -0.4117375973
C            -0.2880294102        0.6801853405       -0.4475089281
C             0.2880294102        0.1801853405        0.4475089281
C            -0.1928080394        0.5004810210       -0.3876697029
C             0.1928080394        0.0004810210        0.3876697029
C            -0.1302620745        0.3088319426       -0.4746822798
C             0.1302620745       -0.1911680574        0.4746822798
C            -0.1592717047        0.2947173166        0.3905883581
C             0.1592717047       -0.2052826834       -0.3905883581
C            -0.3529548861        0.8712407295       -0.3679151564
C             0.3529548861        0.3712407295        0.3679151564
C            -0.1666468176        0.5188986024       -0.2481756532
C             0.1666468176        0.0188986024        0.2481756532
C            -0.2367132727        0.7084583284       -0.1683234224
C             0.2367132727        0.2084583284        0.1683234224
C            -0.3299463117        0.8894533680       -0.2295486724
C             0.3299463117        0.3894533680        0.2295486724
C            -0.3950105983        0.0857013497       -0.1478948369
C             0.3950105983       -0.4142986503        0.1478948369
H            -0.4619837701        0.2261382092       -0.1961841184
H             0.4619837701       -0.2738617908        0.1961841184
C            -0.3734387023        0.1011905526       -0.0118252810
C             0.3734387023       -0.3988094474        0.0118252810
C            -0.2849209384        0.9188837329        0.0495325484
C             0.2849209384        0.4188837329       -0.0495325484
C            -0.2187354639        0.7292622058       -0.0261914477
C             0.2187354639        0.2292622058        0.0261914477
H            -0.4222306980        0.0089634125       -0.4148680499
H             0.4222306980       -0.4910365875        0.4148680499
H            -0.2744178381        0.4586007795        0.2254693989
H             0.2744178381       -0.0413992205       -0.2254693989
H            -0.3838053714        0.8035562739        0.3692480742
H             0.3838053714        0.3035562739       -0.3692480742
H            -0.0591975058        0.1672638770       -0.4343656122
H             0.0591975058       -0.3327361230        0.4343656122
H            -0.1106506545        0.1444139859        0.3278165343
H             0.1106506545       -0.3555860141       -0.3278165343
H            -0.4241654645        0.2526116344        0.0486933344
H             0.4241654645       -0.2473883656       -0.0486933344
H            -0.2688696091        0.9306387333        0.1578202282
H             0.2688696091        0.4306387333       -0.1578202282
H            -0.1511355569        0.5920040471        0.0230731178
H             0.1511355569        0.0920040471       -0.0230731178
C            -0.0655909337        0.3428014731       -0.1821436467
C             0.0655909337       -0.1571985269        0.1821436467
H            -0.0086316149        0.2216396131       -0.2544101450
H             0.0086316149       -0.2783603869        0.2544101450
H             0.0063598897        0.4615404065       -0.1253762847
H            -0.0063598897       -0.0384595935        0.1253762847
H            -0.1132619723        0.2058167017       -0.1095545810
H             0.1132619723       -0.2941832983        0.1095545810



data_30_monomer_d1.293_E5.681
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 5.0717156417840465
_cell_length_b 9.7018743690000004
_cell_length_c 21.770024214538122
_cell_angle_alpha 90.
_cell_angle_beta 112.94957662389201
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.2386227882        0.3593334011        0.4948065029
C             0.2386227882        0.1406665989       -0.0051934971
C            -0.2386227882        0.6406665989        0.5051934971
C            -0.2386227882       -0.1406665989        0.0051934971
C             0.1186037016        0.3759843508        0.4270070418
C             0.1186037016        0.1240156492       -0.0729929582
C            -0.1186037016        0.6240156492        0.5729929582
C            -0.1186037016       -0.1240156492        0.0729929582
C             0.2261219382        0.3038570082        0.3847232497
C             0.2261219382        0.1961429918       -0.1152767503
C            -0.2261219382        0.6961429918        0.6152767503
C            -0.2261219382       -0.1961429918        0.1152767503
C             0.4648208914        0.2109772762        0.4139595067
C             0.4648208914        0.2890227238       -0.0860404933
C            -0.4648208914        0.7890227238        0.5860404933
C            -0.4648208914       -0.2890227238        0.0860404933
C            -0.4188801246        0.1956748159        0.4847880058
C            -0.4188801246        0.3043251841       -0.0152119942
C             0.4188801246        0.8043251841        0.5152119942
C             0.4188801246       -0.3043251841        0.0152119942
C             0.4725797157        0.2678550144        0.5239483221
C             0.4725797157        0.2321449856        0.0239483221
C            -0.4725797157        0.7321449856        0.4760516779
C            -0.4725797157       -0.2321449856       -0.0239483221
C             0.1001733436        0.3194562248        0.3155008044
C             0.1001733436        0.1805437752       -0.1844991956
C            -0.1001733436        0.6805437752        0.6844991956
C            -0.1001733436       -0.1805437752        0.1844991956
C            -0.4248231393        0.1383924477        0.3728655356
C            -0.4248231393        0.3616075523       -0.1271344644
C             0.4248231393        0.8616075523        0.6271344644
C             0.4248231393       -0.3616075523        0.1271344644
C             0.4486789219        0.1570374109        0.3029264602
C             0.4486789219        0.3429625891       -0.1970735398
C            -0.4486789219        0.8429625891        0.6970735398
C            -0.4486789219       -0.3429625891        0.1970735398
C             0.2050943788        0.2480992000        0.2741579873
C             0.2050943788        0.2519008000       -0.2258420127
C            -0.2050943788        0.7519008000        0.7258420127
C            -0.2050943788       -0.2519008000        0.2258420127
C             0.0755775579        0.2640765506        0.2035603131
C             0.0755775579        0.2359234494       -0.2964396869
C            -0.0755775579        0.7359234494        0.7964396869
C            -0.0755775579       -0.2359234494        0.2964396869
H            -0.1120236499        0.3305913557        0.1832127629
H            -0.1120236499        0.1694086443       -0.3167872371
H             0.1120236499        0.6694086443        0.8167872371
H             0.1120236499       -0.1694086443        0.3167872371
C             0.1828761872        0.1986099837        0.1625450144
C             0.1828761872        0.3013900163       -0.3374549856
C            -0.1828761872        0.8013900163        0.8374549856
C            -0.1828761872       -0.3013900163        0.3374549856
C             0.4259072237        0.1117021371        0.1904151498
C             0.4259072237        0.3882978629       -0.3095848502
C            -0.4259072237        0.8882978629        0.8095848502
C            -0.4259072237       -0.3882978629        0.3095848502
C            -0.4482384718        0.0908125336        0.2580060695
C            -0.4482384718        0.4091874664       -0.2419939305
C             0.4482384718        0.9091874664        0.7419939305
C             0.4482384718       -0.4091874664        0.2419939305
H            -0.0837142795        0.3877049420        0.2935642761
H            -0.0837142795        0.1122950580       -0.2064357239
H             0.0837142795        0.6122950580        0.7064357239
H             0.0837142795       -0.1122950580        0.2064357239
H             0.1534305843        0.4149057033        0.5263726377
H             0.1534305843        0.0850942967        0.0263726377
H            -0.1534305843        0.5850942967        0.4736273623
H            -0.1534305843       -0.0850942967       -0.0263726377
H            -0.0649356443        0.4431963879        0.4034951830
H            -0.0649356443        0.0568036121       -0.0965048170
H             0.0649356443        0.5568036121        0.5965048170
H             0.0649356443       -0.0568036121        0.0965048170
H            -0.2418400655        0.1249541441        0.5081797635
H            -0.2418400655        0.3750458559        0.0081797635
H             0.2418400655        0.8750458559        0.4918202365
H             0.2418400655       -0.3750458559       -0.0081797635
H            -0.4343528343        0.2551201981        0.5778893965
H            -0.4343528343        0.2448798019        0.0778893965
H             0.4343528343        0.7448798019        0.4221106035
H             0.4343528343       -0.2448798019       -0.0778893965
H             0.0818382120        0.2125520167        0.1087645521
H             0.0818382120        0.2874479833       -0.3912354479
H            -0.0818382120        0.7874479833        0.8912354479
H            -0.0818382120       -0.2874479833        0.3912354479
H            -0.4855334721        0.0605254863        0.1581709886
H            -0.4855334721        0.4394745137       -0.3418290114
H             0.4855334721        0.9394745137        0.8418290114
H             0.4855334721       -0.4394745137        0.3418290114
H            -0.2647238229        0.0225592042        0.2772841630
H            -0.2647238229        0.4774407958       -0.2227158370
H             0.2647238229        0.9774407958        0.7227158370
H             0.2647238229       -0.4774407958        0.2227158370
C            -0.1756586596        0.0428785602        0.4049159891
C            -0.1756586596        0.4571214398       -0.0950840109
C             0.1756586596        0.9571214398        0.5950840109
C             0.1756586596       -0.4571214398        0.0950840109
H            -0.2411704027        0.9517338883        0.4255129225
H            -0.2411704027       -0.4517338883       -0.0744870775
H             0.2411704027        0.0482661117        0.5744870775
H             0.2411704027        0.4517338883        0.0744870775
H            -0.0842016994        0.0066335349        0.3700903480
H            -0.0842016994        0.4933664651       -0.1299096520
H             0.0842016994        0.9933664651        0.6299096520
H             0.0842016994       -0.4933664651        0.1299096520
H            -0.0035916689        0.0938601434        0.4461734778
H            -0.0035916689        0.4061398566       -0.0538265222
H             0.0035916689        0.9061398566        0.5538265222
H             0.0035916689       -0.4061398566        0.0538265222



data_31_monomer_d1.275_E5.718
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 29.822226467
_cell_length_b 5.1393307730000002
_cell_length_c 13.056397149
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4679650380        0.2240731908        0.1744304794
C             0.0320349620        0.7759268092        0.6744304794
C             0.5320349620       -0.2759268092        0.3255695206
C            -0.0320349620        0.2759268092       -0.1744304794
C             0.5320349620        0.7759268092       -0.1744304794
C            -0.0320349620        0.2240731908        0.3255695206
C             0.4679650380        0.2759268092        0.6744304794
C             0.0320349620       -0.2759268092        0.1744304794
C             0.4623901932        0.0353689042        0.1013467139
C             0.0376098068        0.9646310958        0.6013467139
C             0.5376098068       -0.4646310958        0.3986532861
C            -0.0376098068        0.4646310958       -0.1013467139
C             0.5376098068        0.9646310958       -0.1013467139
C            -0.0376098068        0.0353689042        0.3986532861
C             0.4623901932        0.4646310958        0.6013467139
C             0.0376098068       -0.4646310958        0.1013467139
C             0.4217177732        0.0153127382        0.0444198267
C             0.0782822268        0.9846872618        0.5444198267
C             0.5782822268       -0.4846872618        0.4555801733
C            -0.0782822268        0.4846872618       -0.0444198267
C             0.5782822268        0.9846872618       -0.0444198267
C            -0.0782822268        0.0153127382        0.4555801733
C             0.4217177732        0.4846872618        0.5444198267
C             0.0782822268       -0.4846872618        0.0444198267
C             0.3854164893        0.1941992901        0.0657940461
C             0.1145835107        0.8058007099        0.5657940461
C             0.6145835107       -0.3058007099        0.4342059539
C            -0.1145835107        0.3058007099       -0.0657940461
C             0.6145835107        0.8058007099       -0.0657940461
C            -0.1145835107        0.1941992901        0.4342059539
C             0.3854164893        0.3058007099        0.5657940461
C             0.1145835107       -0.3058007099        0.0657940461
C             0.3929701374        0.3873584739        0.1424498067
C             0.1070298626        0.6126415261        0.6424498067
C             0.6070298626       -0.1126415261        0.3575501933
C            -0.1070298626        0.1126415261       -0.1424498067
C             0.6070298626        0.6126415261       -0.1424498067
C            -0.1070298626        0.3873584739        0.3575501933
C             0.3929701374        0.1126415261        0.6424498067
C             0.1070298626       -0.1126415261        0.1424498067
C             0.4327083008        0.4018080308        0.1948526544
C             0.0672916992        0.5981919692        0.6948526544
C             0.5672916992       -0.0981919692        0.3051473456
C            -0.0672916992        0.0981919692       -0.1948526544
C             0.5672916992        0.5981919692       -0.1948526544
C            -0.0672916992        0.4018080308        0.3051473456
C             0.4327083008        0.0981919692        0.6948526544
C             0.0672916992       -0.0981919692        0.1948526544
C             0.4162609330        0.8230550984       -0.0300901555
C             0.0837390670        0.1769449016        0.4699098445
C             0.5837390670        0.3230550984        0.5300901555
C            -0.0837390670       -0.3230550984        0.0300901555
C             0.5837390670        0.1769449016        0.0300901555
C            -0.0837390670        0.8230550984        0.5300901555
C             0.4162609330       -0.3230550984        0.4699098445
C             0.0837390670        0.3230550984       -0.0300901555
C             0.3445302599        0.1721309405        0.0117914837
C             0.1554697401        0.8278690595        0.5117914837
C             0.6554697401       -0.3278690595        0.4882085163
C            -0.1554697401        0.3278690595       -0.0117914837
C             0.6554697401        0.8278690595       -0.0117914837
C            -0.1554697401        0.1721309405        0.4882085163
C             0.3445302599        0.3278690595        0.5117914837
C             0.1554697401       -0.3278690595        0.0117914837
C             0.3404576257        0.9831662479       -0.0663799629
C             0.1595423743        0.0168337521        0.4336200371
C             0.6595423743        0.4831662479        0.5663799629
C            -0.1595423743       -0.4831662479        0.0663799629
C             0.6595423743        0.0168337521        0.0663799629
C            -0.1595423743        0.9831662479        0.5663799629
C             0.3404576257       -0.4831662479        0.4336200371
C             0.1595423743        0.4831662479       -0.0663799629
C             0.3766373284        0.8040489521       -0.0866304323
C             0.1233626716        0.1959510479        0.4133695677
C             0.6233626716        0.3040489521        0.5866304323
C            -0.1233626716       -0.3040489521        0.0866304323
C             0.6233626716        0.1959510479        0.0866304323
C            -0.1233626716        0.8040489521        0.5866304323
C             0.3766373284       -0.3040489521        0.4133695677
C             0.1233626716        0.3040489521       -0.0866304323
C             0.3710348233        0.6098914834       -0.1634798680
C             0.1289651767        0.3901085166        0.3365201320
C             0.6289651767        0.1098914834        0.6634798680
C            -0.1289651767       -0.1098914834        0.1634798680
C             0.6289651767        0.3901085166        0.1634798680
C            -0.1289651767        0.6098914834        0.6634798680
C             0.3710348233       -0.1098914834        0.3365201320
C             0.1289651767        0.1098914834       -0.1634798680
H             0.3980165838        0.4708479228       -0.1761210232
H             0.1019834162        0.5291520772        0.3238789768
H             0.6019834162       -0.0291520772        0.6761210232
H            -0.1019834162        0.0291520772        0.1761210232
H             0.6019834162        0.5291520772        0.1761210232
H            -0.1019834162        0.4708479228        0.6761210232
H             0.3980165838        0.0291520772        0.3238789768
H             0.1019834162       -0.0291520772       -0.1761210232
C             0.3325446164        0.5969823887       -0.2207672143
C             0.1674553836        0.4030176113        0.2792327857
C             0.6674553836        0.0969823887        0.7207672143
C            -0.1674553836       -0.0969823887        0.2207672143
C             0.6674553836        0.4030176113        0.2207672143
C            -0.1674553836        0.5969823887        0.7207672143
C             0.3325446164       -0.0969823887        0.2792327857
C             0.1674553836        0.0969823887       -0.2207672143
C             0.2976373188        0.7797634525       -0.2041810661
C             0.2023626812        0.2202365475        0.2958189339
C             0.7023626812        0.2797634525        0.7041810661
C            -0.2023626812       -0.2797634525        0.2041810661
C             0.7023626812        0.2202365475        0.2041810661
C            -0.2023626812        0.7797634525        0.7041810661
C             0.2976373188       -0.2797634525        0.2958189339
C             0.2023626812        0.2797634525       -0.2041810661
C             0.3013061452        0.9645824230       -0.1285568712
C             0.1986938548        0.0354175770        0.3714431288
C             0.6986938548        0.4645824230        0.6285568712
C            -0.1986938548       -0.4645824230        0.1285568712
C             0.6986938548        0.0354175770        0.1285568712
C            -0.1986938548        0.9645824230        0.6285568712
C             0.3013061452       -0.4645824230        0.3714431288
C             0.1986938548        0.4645824230       -0.1285568712
H             0.4433199373        0.6848011504       -0.0439184771
H             0.0566800627        0.3151988496        0.4560815229
H             0.5566800627        0.1848011504        0.5439184771
H            -0.0566800627       -0.1848011504        0.0439184771
H             0.5566800627        0.3151988496        0.0439184771
H            -0.0566800627        0.6848011504        0.5439184771
H             0.4433199373       -0.1848011504        0.4560815229
H             0.0566800627        0.1848011504       -0.0439184771
H             0.4992325406        0.2390988127        0.2170244025
H             0.0007674594        0.7609011873        0.7170244025
H             0.5007674594       -0.2609011873        0.2829755975
H            -0.0007674594        0.2609011873       -0.2170244025
H             0.5007674594        0.7609011873       -0.2170244025
H            -0.0007674594        0.2390988127        0.2829755975
H             0.4992325406        0.2609011873        0.7170244025
H             0.0007674594       -0.2609011873        0.2170244025
H             0.4890407544        0.8966499064        0.0848807646
H             0.0109592456        0.1033500936        0.5848807646
H             0.5109592456        0.3966499064        0.4151192354
H            -0.0109592456       -0.3966499064       -0.0848807646
H             0.5109592456        0.1033500936       -0.0848807646
H            -0.0109592456        0.8966499064        0.4151192354
H             0.4890407544       -0.3966499064        0.5848807646
H             0.0109592456        0.3966499064        0.0848807646
H             0.3670918290        0.5289670380        0.1600006214
H             0.1329081710        0.4710329620        0.6600006214
H             0.6329081710        0.0289670380        0.3399993786
H            -0.1329081710       -0.0289670380       -0.1600006214
H             0.6329081710        0.4710329620       -0.1600006214
H            -0.1329081710        0.5289670380        0.3399993786
H             0.3670918290       -0.0289670380        0.6600006214
H             0.1329081710        0.0289670380        0.1600006214
H             0.4369261140        0.5513578592        0.2529434159
H             0.0630738860        0.4486421408        0.7529434159
H             0.5630738860        0.0513578592        0.2470565841
H            -0.0630738860       -0.0513578592       -0.2529434159
H             0.5630738860        0.4486421408       -0.2529434159
H            -0.0630738860        0.5513578592        0.2470565841
H             0.4369261140       -0.0513578592        0.7529434159
H             0.0630738860        0.0513578592        0.2529434159
H             0.3288849537        0.4472441288       -0.2789104161
H             0.1711150463        0.5527558712        0.2210895839
H             0.6711150463       -0.0527558712        0.7789104161
H            -0.1711150463        0.0527558712        0.2789104161
H             0.6711150463        0.5527558712        0.2789104161
H            -0.1711150463        0.4472441288        0.7789104161
H             0.3288849537        0.0527558712        0.2210895839
H             0.1711150463       -0.0527558712       -0.2789104161
H             0.2675608455        0.7720938070       -0.2515311794
H             0.2324391545        0.2279061930        0.2484688206
H             0.7324391545        0.2720938070        0.7515311794
H            -0.2324391545       -0.2720938070        0.2515311794
H             0.7324391545        0.2279061930        0.2515311794
H            -0.2324391545        0.7720938070        0.7515311794
H             0.2675608455       -0.2720938070        0.2484688206
H             0.2324391545        0.2720938070       -0.2515311794
H             0.2740170398        0.1010573915       -0.1165199829
H             0.2259829602        0.8989426085        0.3834800171
H             0.7259829602       -0.3989426085        0.6165199829
H            -0.2259829602        0.3989426085        0.1165199829
H             0.7259829602        0.8989426085        0.1165199829
H            -0.2259829602        0.1010573915        0.6165199829
H             0.2740170398        0.3989426085        0.3834800171
H             0.2259829602       -0.3989426085       -0.1165199829
C             0.3050506502        0.3440402669        0.0359208927
C             0.1949493498        0.6559597331        0.5359208927
C             0.6949493498       -0.1559597331        0.4640791073
C            -0.1949493498        0.1559597331       -0.0359208927
C             0.6949493498        0.6559597331       -0.0359208927
C            -0.1949493498        0.3440402669        0.4640791073
C             0.3050506502        0.1559597331        0.5359208927
C             0.1949493498       -0.1559597331        0.0359208927
H             0.2977284939        0.4774760752       -0.0275734606
H             0.2022715061        0.5225239248        0.4724265394
H             0.7022715061       -0.0225239248        0.5275734606
H            -0.2022715061        0.0225239248        0.0275734606
H             0.7022715061        0.5225239248        0.0275734606
H            -0.2022715061        0.4774760752        0.5275734606
H             0.2977284939        0.0225239248        0.4724265394
H             0.2022715061       -0.0225239248       -0.0275734606
H             0.2746460528        0.2276872490        0.0485993880
H             0.2253539472        0.7723127510        0.5485993880
H             0.7253539472       -0.2723127510        0.4514006120
H            -0.2253539472        0.2723127510       -0.0485993880
H             0.7253539472        0.7723127510       -0.0485993880
H            -0.2253539472        0.2276872490        0.4514006120
H             0.2746460528        0.2723127510        0.5485993880
H             0.2253539472       -0.2723127510        0.0485993880
H             0.3103879037        0.4623771453        0.1042998692
H             0.1896120963        0.5376228547        0.6042998692
H             0.6896120963       -0.0376228547        0.3957001308
H            -0.1896120963        0.0376228547       -0.1042998692
H             0.6896120963        0.5376228547       -0.1042998692
H            -0.1896120963        0.4623771453        0.3957001308
H             0.3103879037        0.0376228547        0.6042998692
H             0.1896120963       -0.0376228547        0.1042998692



data_32_monomer_d1.301_E5.786
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 11.425346578596786
_cell_length_b 4.8000121069999997
_cell_length_c 23.340488254495988
_cell_angle_alpha 90.
_cell_angle_beta 49.989160750675239
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2893615654        0.9388888310        0.0067765991
C            -0.2893615654       -0.4388888310       -0.4932234009
C             0.2893615654        0.0611111690        0.9932234009
C             0.2893615654        0.4388888310        0.4932234009
C            -0.3544074688        0.8160008149        0.0743099798
C            -0.3544074688       -0.3160008149       -0.4256900202
C             0.3544074688        0.1839991851        0.9256900202
C             0.3544074688        0.3160008149        0.4256900202
C            -0.5005107900        0.9023731153        0.1405139872
C            -0.5005107900       -0.4023731153       -0.3594860128
C             0.5005107900        0.0976268847        0.8594860128
C             0.5005107900        0.4023731153        0.3594860128
C             0.4177824955        0.1185788788        0.1360042092
C             0.4177824955        0.3814211212       -0.3639957908
C            -0.4177824955        0.8814211212        0.8639957908
C            -0.4177824955       -0.3814211212        0.3639957908
C             0.4910792253        0.2418716769        0.0646495203
C             0.4910792253        0.2581283231       -0.4353504797
C            -0.4910792253        0.7581283231        0.9353504797
C            -0.4910792253       -0.2581283231        0.4353504797
C            -0.3672783102        0.1557075424        0.0022832168
C            -0.3672783102        0.3442924576       -0.4977167832
C             0.3672783102        0.8442924576        0.9977167832
C             0.3672783102       -0.3442924576        0.4977167832
C             0.4340959259        0.7814427232        0.2096759888
C             0.4340959259       -0.2814427232       -0.2903240112
C            -0.4340959259        0.2185572768        0.7903240112
C            -0.4340959259        0.2814427232        0.2903240112
C             0.2707994734        0.2028344642        0.2008838017
C             0.2707994734        0.2971655358       -0.2991161983
C            -0.2707994734        0.7971655358        0.7991161983
C            -0.2707994734       -0.2971655358        0.2991161983
C             0.2085522887        0.0847466240        0.2708546067
C             0.2085522887        0.4152533760       -0.2291453933
C            -0.2085522887        0.9152533760        0.7291453933
C            -0.2085522887       -0.4152533760        0.2291453933
C             0.2923267654        0.8699966272        0.2747347105
C             0.2923267654       -0.3699966272       -0.2252652895
C            -0.2923267654        0.1300033728        0.7252652895
C            -0.2923267654        0.3699966272        0.2252652895
C             0.2289704655        0.7497395092        0.3451663301
C             0.2289704655       -0.2497395092       -0.1548336699
C            -0.2289704655        0.2502604908        0.6548336699
C            -0.2289704655        0.2497395092        0.1548336699
H             0.2932617272        0.5862535328        0.3463529454
H             0.2932617272       -0.0862535328       -0.1536470546
H            -0.2932617272        0.4137464672        0.6536470546
H            -0.2932617272        0.0862535328        0.1536470546
C             0.0914517340        0.8378496621        0.4097100273
C             0.0914517340       -0.3378496621       -0.0902899727
C            -0.0914517340        0.1621503379        0.5902899727
C            -0.0914517340        0.3378496621        0.0902899727
C             0.0097386861        0.0517846572        0.4067585550
C             0.0097386861        0.4482153428       -0.0932414450
C            -0.0097386861        0.9482153428        0.5932414450
C            -0.0097386861       -0.4482153428        0.0932414450
C             0.0656694598        0.1691748000        0.3398348091
C             0.0656694598        0.3308252000       -0.1601651909
C            -0.0656694598        0.8308252000        0.6601651909
C            -0.0656694598       -0.3308252000        0.1601651909
H             0.4948513632        0.6162084155        0.2130635280
H             0.4948513632       -0.1162084155       -0.2869364720
H            -0.4948513632        0.3837915845        0.7869364720
H            -0.4948513632        0.1162084155        0.2869364720
H            -0.1781242239        0.8698254626        0.9565440371
H            -0.1781242239       -0.3698254626        0.4565440371
H             0.1781242239        0.1301745374        0.0434559629
H             0.1781242239        0.3698254626       -0.4565440371
H            -0.2961259241        0.6495095431        0.0790040404
H            -0.2961259241       -0.1495095431       -0.4209959596
H             0.2961259241        0.3504904569        0.9209959596
H             0.2961259241        0.1495095431        0.4209959596
H             0.4336516503        0.4077179814        0.0595749067
H             0.4336516503        0.0922820186       -0.4404250933
H            -0.4336516503        0.5922820186        0.9404250933
H            -0.4336516503       -0.0922820186        0.4404250933
H            -0.3138653519        0.2522945612        0.9483358775
H            -0.3138653519        0.2477054388        0.4483358775
H             0.3138653519        0.7477054388        0.0516641225
H             0.3138653519       -0.2477054388       -0.4483358775
H             0.0441342823        0.7434453155        0.4631177580
H             0.0441342823       -0.2434453155       -0.0368822420
H            -0.0441342823        0.2565546845        0.5368822420
H            -0.0441342823        0.2434453155        0.0368822420
H            -0.0985444655        0.1242250866        0.4582358895
H            -0.0985444655        0.3757749134       -0.0417641105
H             0.0985444655        0.8757749134        0.5417641105
H             0.0985444655       -0.3757749134        0.0417641105
H             0.0005651842        0.3345559978        0.3399367647
H             0.0005651842        0.1654440022       -0.1600632353
H            -0.0005651842        0.6654440022        0.6600632353
H            -0.0005651842       -0.1654440022        0.1600632353
C             0.1845694281        0.4153073689        0.1934314918
C             0.1845694281        0.0846926311       -0.3065685082
C            -0.1845694281        0.5846926311        0.8065685082
C            -0.1845694281       -0.0846926311        0.3065685082
H             0.1766623734        0.3517243748        0.1508117815
H             0.1766623734        0.1482756252       -0.3491882185
H            -0.1766623734        0.6482756252        0.8491882185
H            -0.1766623734       -0.1482756252        0.3491882185
H             0.0678923865        0.4466254662        0.2453436112
H             0.0678923865        0.0533745338       -0.2546563888
H            -0.0678923865        0.5533745338        0.7546563888
H            -0.0678923865       -0.0533745338        0.2546563888
H             0.2415650611        0.6192572397        0.1763558836
H             0.2415650611       -0.1192572397       -0.3236441164
H            -0.2415650611        0.3807427603        0.8236441164
H            -0.2415650611        0.1192572397        0.3236441164



data_33_monomer_d1.271_E6.242
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.336313995128016
_cell_length_b 5.0074022899999999
_cell_length_c 13.134801401659569
_cell_angle_alpha 90.
_cell_angle_beta 111.00665677402149
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.3396894500        0.5855731022        0.5516392377
C            -0.3396894500       -0.0855731022        0.0516392377
C             0.3396894500        0.4144268978        0.4483607623
C             0.3396894500        0.0855731022       -0.0516392377
C            -0.2613705555        0.6067182440        0.5358525522
C            -0.2613705555       -0.1067182440        0.0358525522
C             0.2613705555        0.3932817560        0.4641474478
C             0.2613705555        0.1067182440       -0.0358525522
C            -0.2485094664        0.8042105178        0.4649580058
C            -0.2485094664       -0.3042105178       -0.0350419942
C             0.2485094664        0.1957894822        0.5350419942
C             0.2485094664        0.3042105178        0.0350419942
C            -0.3197928018        0.9810911397        0.4074416874
C            -0.3197928018       -0.4810911397       -0.0925583126
C             0.3197928018        0.0189088603        0.5925583126
C             0.3197928018        0.4810911397        0.0925583126
C            -0.3995209334        0.9546548397        0.4276524192
C            -0.3995209334       -0.4546548397       -0.0723475808
C             0.3995209334        0.0453451603        0.5723475808
C             0.3995209334        0.4546548397        0.0723475808
C            -0.4093638154        0.7632576208        0.4974221034
C            -0.4093638154       -0.2632576208       -0.0025778966
C             0.4093638154        0.2367423792        0.5025778966
C             0.4093638154        0.2632576208        0.0025778966
C            -0.1687697948        0.8273827349        0.4488546864
C            -0.1687697948       -0.3273827349       -0.0511453136
C             0.1687697948        0.1726172651        0.5511453136
C             0.1687697948        0.3273827349        0.0511453136
C            -0.3096923554        0.1727831980        0.3337759340
C            -0.3096923554        0.3272168020       -0.1662240660
C             0.3096923554        0.8272168020        0.6662240660
C             0.3096923554       -0.3272168020        0.1662240660
C            -0.2281298475        0.1969666660        0.3200595450
C            -0.2281298475        0.3030333340       -0.1799404550
C             0.2281298475        0.8030333340        0.6799404550
C             0.2281298475       -0.3030333340        0.1799404550
C            -0.1566532793        0.0203359203        0.3788329912
C            -0.1566532793        0.4796640797       -0.1211670088
C             0.1566532793        0.9796640797        0.6211670088
C             0.1566532793       -0.4796640797        0.1211670088
C            -0.0752285647        0.0429435658        0.3624105784
C            -0.0752285647        0.4570564342       -0.1375894216
C             0.0752285647        0.9570564342        0.6375894216
C             0.0752285647       -0.4570564342        0.1375894216
H            -0.0226989146        0.9054191460        0.4060998126
H            -0.0226989146       -0.4054191460       -0.0939001874
H             0.0226989146        0.0945808540        0.5939001874
H             0.0226989146        0.4054191460        0.0939001874
C            -0.0632365845        0.2314643259        0.2934046061
C            -0.0632365845        0.2685356741       -0.2065953939
C             0.0632365845        0.7685356741        0.7065953939
C             0.0632365845       -0.2685356741        0.2065953939
C            -0.1328072450        0.4064459615        0.2363213807
C            -0.1328072450        0.0935540385       -0.2636786193
C             0.1328072450        0.5935540385        0.7636786193
C             0.1328072450       -0.0935540385        0.2636786193
C            -0.2121869226        0.3900639247        0.2493686380
C            -0.2121869226        0.1099360753       -0.2506313620
C             0.2121869226        0.6099360753        0.7506313620
C             0.2121869226       -0.1099360753        0.2506313620
H            -0.1154287769        0.6900964223        0.4905269367
H            -0.1154287769       -0.1900964223       -0.0094730633
H             0.1154287769        0.3099035777        0.5094730633
H             0.1154287769        0.1900964223        0.0094730633
H            -0.3484968874        0.4319517073        0.6052622089
H            -0.3484968874        0.0680482927        0.1052622089
H             0.3484968874        0.5680482927        0.3947377911
H             0.3484968874       -0.0680482927       -0.1052622089
H            -0.2077567482        0.4705579491        0.5772181826
H            -0.2077567482        0.0294420509        0.0772181826
H             0.2077567482        0.5294420509        0.4227818174
H             0.2077567482       -0.0294420509       -0.0772181826
H            -0.4537233609        0.0882462582        0.3864866274
H            -0.4537233609        0.4117537418       -0.1135133726
H             0.4537233609        0.9117537418        0.6135133726
H             0.4537233609       -0.4117537418        0.1135133726
H            -0.4713479080        0.7461006738        0.5104744199
H            -0.4713479080       -0.2461006738        0.0104744199
H             0.4713479080        0.2538993262        0.4895255801
H             0.4713479080        0.2461006738       -0.0104744199
H            -0.0007806838        0.2485167153        0.2817235904
H            -0.0007806838        0.2514832847       -0.2182764096
H             0.0007806838        0.7514832847        0.7182764096
H             0.0007806838       -0.2514832847        0.2182764096
H            -0.1236335014        0.5554333480        0.1811570097
H            -0.1236335014       -0.0554333480       -0.3188429903
H             0.1236335014        0.4445666520        0.8188429903
H             0.1236335014        0.0554333480        0.3188429903
H            -0.2631872560        0.5300842877        0.2048217538
H            -0.2631872560       -0.0300842877       -0.2951782462
H             0.2631872560        0.4699157123        0.7951782462
H             0.2631872560        0.0300842877        0.2951782462
C            -0.3868332273        0.3433752892        0.2705692927
C            -0.3868332273        0.1566247108       -0.2294307073
C             0.3868332273        0.6566247108        0.7294307073
C             0.3868332273       -0.1566247108        0.2294307073
H            -0.4075416340        0.4710969024        0.3248642058
H            -0.4075416340        0.0289030976       -0.1751357942
H             0.4075416340        0.5289030976        0.6751357942
H             0.4075416340       -0.0289030976        0.1751357942
H            -0.3732652698        0.4742557889        0.2120415823
H            -0.3732652698        0.0257442111       -0.2879584177
H             0.3732652698        0.5257442111        0.7879584177
H             0.3732652698       -0.0257442111        0.2879584177
H            -0.4434351861        0.2191404620        0.2247063686
H            -0.4434351861        0.2808595380       -0.2752936314
H             0.4434351861        0.7808595380        0.7752936314
H             0.4434351861       -0.2808595380        0.2752936314



data_34_monomer_d1.293_E6.250
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.32739039
_cell_length_b 8.4218224910000004
_cell_length_c 7.6406856259999998
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.6511549408        0.1768988177        0.6153092605
C             0.3488450592       -0.1768988177        0.1153092605
C             0.1511549408       -0.1768988177        0.6153092605
C            -0.1511549408        0.1768988177        0.1153092605
C             0.6719194073        0.2378706899        0.7763784498
C             0.3280805927       -0.2378706899        0.2763784498
C             0.1719194073       -0.2378706899        0.7763784498
C            -0.1719194073        0.2378706899        0.2763784498
C             0.6502731431        0.3971868129        0.8214077688
C             0.3497268569       -0.3971868129        0.3214077688
C             0.1502731431       -0.3971868129        0.8214077688
C            -0.1502731431        0.3971868129        0.3214077688
C             0.6067502376        0.4966465535        0.6945607683
C             0.3932497624       -0.4966465535        0.1945607683
C             0.1067502376       -0.4966465535        0.6945607683
C            -0.1067502376        0.4966465535        0.1945607683
C             0.5864453691        0.4279256441        0.5288525439
C             0.4135546309       -0.4279256441        0.0288525439
C             0.0864453691       -0.4279256441        0.5288525439
C            -0.0864453691        0.4279256441        0.0288525439
C             0.6078958562        0.2735139477        0.4905805852
C             0.3921041438       -0.2735139477       -0.0094194148
C             0.1078958562       -0.2735139477        0.4905805852
C            -0.1078958562        0.2735139477       -0.0094194148
C             0.6725394203        0.4599225825        0.9846597091
C             0.3274605797       -0.4599225825        0.4846597091
C             0.1725394203       -0.4599225825        0.9846597091
C            -0.1725394203        0.4599225825        0.4846597091
C             0.5876085749       -0.3428261909        0.7346009370
C             0.4123914251        0.3428261909        0.2346009370
C             0.0876085749        0.3428261909        0.7346009370
C            -0.0876085749       -0.3428261909        0.2346009370
C             0.6135765970       -0.2797359819        0.8981599428
C             0.3864234030        0.2797359819        0.3981599428
C             0.1135765970        0.2797359819        0.8981599428
C            -0.1135765970       -0.2797359819        0.3981599428
C             0.6564526535       -0.3810822200        0.0247747701
C             0.3435473465        0.3810822200       -0.4752252299
C             0.1564526535        0.3810822200        0.0247747701
C            -0.1564526535       -0.3810822200       -0.4752252299
C             0.6860033960       -0.3159961755        0.1863542335
C             0.3139966040        0.3159961755       -0.3136457665
C             0.1860033960        0.3159961755        0.1863542335
C            -0.1860033960       -0.3159961755       -0.3136457665
H             0.7171960236       -0.3952163411        0.2798068344
H             0.2828039764        0.3952163411       -0.2201931656
H             0.2171960236        0.3952163411        0.2798068344
H            -0.2171960236       -0.3952163411       -0.2201931656
C             0.6770510576       -0.1574866655        0.2220032567
C             0.3229489424        0.1574866655       -0.2779967433
C             0.1770510576        0.1574866655        0.2220032567
C            -0.1770510576       -0.1574866655       -0.2779967433
C             0.6340919599       -0.0575372160        0.0999683979
C             0.3659080401        0.0575372160       -0.4000316021
C             0.1340919599        0.0575372160        0.0999683979
C            -0.1340919599       -0.0575372160       -0.4000316021
C             0.6021873892       -0.1170613743        0.9454056835
C             0.3978126108        0.1170613743        0.4454056835
C             0.1021873892        0.1170613743        0.9454056835
C            -0.1021873892       -0.1170613743        0.4454056835
H             0.7058777277        0.3852602435        0.0799676925
H             0.2941222723       -0.3852602435       -0.4200323075
H             0.2058777277       -0.3852602435        0.0799676925
H            -0.2058777277        0.3852602435       -0.4200323075
H             0.6682412178        0.0547681058        0.5832690312
H             0.3317587822       -0.0547681058        0.0832690312
H             0.1682412178       -0.0547681058        0.5832690312
H            -0.1682412178        0.0547681058        0.0832690312
H             0.7059149419        0.1656786023        0.8728368574
H             0.2940850581       -0.1656786023        0.3728368574
H             0.2059149419       -0.1656786023        0.8728368574
H            -0.2059149419        0.1656786023        0.3728368574
H             0.5534394080       -0.5008659803        0.4304038264
H             0.4465605920        0.5008659803       -0.0695961736
H             0.0534394080        0.5008659803        0.4304038264
H            -0.0534394080       -0.5008659803       -0.0695961736
H             0.5915628776        0.2246913013        0.3629934806
H             0.4084371224       -0.2246913013       -0.1370065194
H             0.0915628776       -0.2246913013        0.3629934806
H            -0.0915628776        0.2246913013       -0.1370065194
H             0.7032721933       -0.1083833634        0.3428908152
H             0.2967278067        0.1083833634       -0.1571091848
H             0.2032721933        0.1083833634        0.3428908152
H            -0.2032721933       -0.1083833634       -0.1571091848
H             0.6266508518        0.0682664608        0.1288526731
H             0.3733491482       -0.0682664608       -0.3711473269
H             0.1266508518       -0.0682664608        0.1288526731
H            -0.1266508518        0.0682664608       -0.3711473269
H             0.5694559520       -0.0364491204        0.8559692513
H             0.4305440480        0.0364491204        0.3559692513
H             0.0694559520        0.0364491204        0.8559692513
H            -0.0694559520       -0.0364491204        0.3559692513
C             0.5413956477       -0.2436544428        0.5998271857
C             0.4586043523        0.2436544428        0.0998271857
C             0.0413956477        0.2436544428        0.5998271857
C            -0.0413956477       -0.2436544428        0.0998271857
H             0.5316722909       -0.1207373572        0.6406323524
H             0.4683277091        0.1207373572        0.1406323524
H             0.0316722909        0.1207373572        0.6406323524
H            -0.0316722909       -0.1207373572        0.1406323524
H             0.4769904482       -0.2936441598        0.5685891105
H             0.5230095518        0.2936441598        0.0685891105
H            -0.0230095518        0.2936441598        0.5685891105
H             0.0230095518       -0.2936441598        0.0685891105
H             0.5776107756       -0.2407577701        0.4759360927
H             0.4223892244        0.2407577701       -0.0240639073
H             0.0776107756        0.2407577701        0.4759360927
H            -0.0776107756       -0.2407577701       -0.0240639073



data_35_monomer_d1.298_E6.291
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 10.939029413
_cell_length_b 4.8019782610000004
_cell_length_c 18.699657099
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0703826694        0.6421572070        0.1880882816
C             0.4296173306        0.3578427930        0.6880882816
C             0.9296173306        0.1421572070        0.3119117184
C            -0.4296173306       -0.1421572070       -0.1880882816
C             0.1818823684        0.5244860696        0.2020928799
C             0.3181176316        0.4755139304        0.7020928799
C             0.8181176316        0.0244860696        0.2979071201
C            -0.3181176316       -0.0244860696       -0.2020928799
C             0.2891408518        0.6139038581        0.1654705711
C             0.2108591482        0.3860961419        0.6654705711
C             0.7108591482        0.1139038581        0.3345294289
C            -0.2108591482       -0.1139038581       -0.1654705711
C             0.2803756224        0.8305073813        0.1118273501
C             0.2196243776        0.1694926187        0.6118273501
C             0.7196243776        0.3305073813        0.3881726499
C            -0.2196243776       -0.3305073813       -0.1118273501
C             0.1617773327        0.9442929292        0.0987540923
C             0.3382226673        0.0557070708        0.5987540923
C             0.8382226673        0.4442929292        0.4012459077
C            -0.3382226673       -0.4442929292       -0.0987540923
C             0.0607604475        0.8551141925        0.1357497403
C             0.4392395525        0.1448858075        0.6357497403
C             0.9392395525        0.3551141925        0.3642502597
C            -0.4392395525       -0.3551141925       -0.1357497403
C             0.4025300805        0.4970551415        0.1819561391
C             0.0974699195        0.5029448585        0.6819561391
C             0.5974699195       -0.0029448585        0.3180438609
C            -0.0974699195        0.0029448585       -0.1819561391
C             0.3873318727        0.9225241802        0.0763651714
C             0.1126681273        0.0774758198        0.5763651714
C             0.6126681273        0.4225241802        0.4236348286
C            -0.1126681273       -0.4225241802       -0.0763651714
C             0.5018826905        0.8078876672        0.0956631392
C            -0.0018826905        0.1921123328        0.5956631392
C             0.4981173095        0.3078876672        0.4043368608
C             0.0018826905       -0.3078876672       -0.0956631392
C             0.5092394726        0.5912224599        0.1490076199
C            -0.0092394726        0.4087775401        0.6490076199
C             0.4907605274        0.0912224599        0.3509923801
C             0.0092394726       -0.0912224599       -0.1490076199
C             0.6251592349        0.4751970536        0.1667638957
C            -0.1251592349        0.5248029464        0.6667638957
C             0.3748407651       -0.0248029464        0.3332361043
C             0.1251592349        0.0248029464       -0.1667638957
H             0.6282271451        0.3083157870        0.2060123550
H            -0.1282271451        0.6916842130        0.7060123550
H             0.3717728549       -0.1916842130        0.2939876450
H             0.1282271451        0.1916842130       -0.2060123550
C             0.7300673395        0.5707332415        0.1351243911
C            -0.2300673395        0.4292667585        0.6351243911
C             0.2699326605        0.0707332415        0.3648756089
C             0.2300673395       -0.0707332415       -0.1351243911
C             0.7238471769        0.7861674826        0.0834050168
C            -0.2238471769        0.2138325174        0.5834050168
C             0.2761528231        0.2861674826        0.4165949832
C             0.2238471769       -0.2861674826       -0.0834050168
C             0.6135305737        0.8987839012        0.0639369327
C            -0.1135305737        0.1012160988        0.5639369327
C             0.3864694263        0.3987839012        0.4360630673
C             0.1135305737       -0.3987839012       -0.0639369327
H             0.4077700219        0.3310688237        0.2215691226
H             0.0922299781        0.6689311763        0.7215691226
H             0.5922299781       -0.1689311763        0.2784308774
H            -0.0922299781        0.1689311763       -0.2215691226
H             0.9896983443        0.5728894678        0.2171688475
H            -0.4896983443        0.4271105322        0.7171688475
H             0.0103016557        0.0728894678        0.2828311525
H             0.4896983443       -0.0728894678       -0.2171688475
H             0.1917887966        0.3608557849        0.2420013370
H             0.3082112034        0.6391442151        0.7420013370
H             0.8082112034       -0.1391442151        0.2579986630
H            -0.3082112034        0.1391442151       -0.2420013370
H             0.1508566208        0.1094702612        0.0596049305
H             0.3491433792        0.8905297388        0.5596049305
H             0.8491433792       -0.3905297388        0.4403950695
H            -0.3491433792        0.3905297388       -0.0596049305
H             0.9723672690        0.9518610368        0.1258033455
H            -0.4723672690        0.0481389632        0.6258033455
H             0.0276327310        0.4518610368        0.3741966545
H             0.4723672690       -0.4518610368       -0.1258033455
H             0.8177898240        0.4776747845        0.1487389099
H            -0.3177898240        0.5223252155        0.6487389099
H             0.1822101760       -0.0223252155        0.3512610901
H             0.3177898240        0.0223252155       -0.1487389099
H             0.8071329365        0.8595690117        0.0578480367
H            -0.3071329365        0.1404309883        0.5578480367
H             0.1928670635        0.3595690117        0.4421519633
H             0.3071329365       -0.3595690117       -0.0578480367
H             0.6111645951        0.0612979245        0.0235792980
H            -0.1111645951        0.9387020755        0.5235792980
H             0.3888354049       -0.4387020755        0.4764207020
H             0.1111645951        0.4387020755       -0.0235792980
C             0.3833468214        0.1409902666        0.0188757096
C             0.1166531786        0.8590097334        0.5188757096
C             0.6166531786       -0.3590097334        0.4811242904
C            -0.1166531786        0.3590097334       -0.0188757096
H             0.2904002237        0.1883931690        0.0017726880
H             0.2095997763        0.8116068310        0.5017726880
H             0.7095997763       -0.3116068310        0.4982273120
H            -0.2095997763        0.3116068310       -0.0017726880
H             0.4259919690        0.3356593542        0.0369143299
H             0.0740080310        0.6643406458        0.5369143299
H             0.5740080310       -0.1643406458        0.4630856701
H            -0.0740080310        0.1643406458       -0.0369143299
H             0.4336058604        0.0716403497       -0.0287288082
H             0.0663941396        0.9283596503        0.4712711918
H             0.5663941396       -0.4283596503        0.5287288082
H            -0.0663941396        0.4283596503        0.0287288082



data_36_monomer_d1.267_E6.362
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.309783576515764
_cell_length_b 5.1225791489999999
_cell_length_c 7.3775490681396869
_cell_angle_alpha 90.
_cell_angle_beta 119.58278421346067
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.4465331267        0.4490424121       -0.2959106519
C             0.4465331267       -0.0509575879        0.2959106519
C            -0.3674175601        0.2819035338       -0.1897323978
C             0.3674175601       -0.2180964662        0.1897323978
C            -0.3060821178        0.2969761922        0.0310270365
C             0.3060821178       -0.2030238078       -0.0310270365
C            -0.3281421752        0.4915076555        0.1449834321
C             0.3281421752       -0.0084923445       -0.1449834321
C            -0.4101320188        0.6643336311        0.0266899597
C             0.4101320188        0.1643336311       -0.0266899597
C            -0.4673956195        0.6438915780       -0.1858597644
C             0.4673956195        0.1438915780        0.1858597644
C            -0.2266829450        0.1233031892        0.1386572845
C             0.2266829450       -0.3766968108       -0.1386572845
C            -0.2703943078        0.5021065849        0.3649470930
C             0.2703943078        0.0021065849       -0.3649470930
C            -0.1922393543        0.3187743760        0.4716234886
C             0.1922393543       -0.1812256240       -0.4716234886
C            -0.1694768888        0.1293136249        0.3558553902
C             0.1694768888       -0.3706863751       -0.3558553902
C            -0.0902699177        0.9470123706        0.4651491905
C             0.0902699177        0.4470123706       -0.4651491905
H            -0.0743633525        0.8051826891        0.3754706531
H             0.0743633525        0.3051826891       -0.3754706531
C            -0.0358462210        0.9468547524       -0.3214626352
C             0.0358462210        0.4468547524        0.3214626352
C            -0.0585983523        0.1297286991       -0.2061611398
C             0.0585983523       -0.3702713009        0.2061611398
C            -0.1341506443        0.3096199064       -0.3063058858
C             0.1341506443       -0.1903800936        0.3063058858
H            -0.2105074604        0.9764192788        0.0522174660
H             0.2105074604        0.4764192788       -0.0522174660
H            -0.4935699248        0.4331321708       -0.4641491387
H             0.4935699248       -0.0668678292        0.4641491387
H            -0.3496898010        0.1321301430       -0.2714891274
H             0.3496898010       -0.3678698570        0.2714891274
H            -0.4292967384        0.8146900854        0.1046316450
H             0.4292967384        0.3146900854       -0.1046316450
H             0.4700070332        0.7776175175       -0.2697825260
H            -0.4700070332        0.2776175175        0.2697825260
H             0.0244483240        0.8059629318       -0.2410792425
H            -0.0244483240        0.3059629318        0.2410792425
H            -0.0158068211        0.1257960360       -0.0366460519
H             0.0158068211       -0.3742039640        0.0366460519
H            -0.1507684020        0.4459727529       -0.2143286374
H             0.1507684020       -0.0540272471        0.2143286374
C            -0.2923645034        0.7010721402        0.4866578577
C             0.2923645034        0.2010721402       -0.4866578577
H            -0.3370950207        0.8635151070        0.3894266354
H             0.3370950207        0.3635151070       -0.3894266354
H            -0.3335540901        0.6133101023       -0.4417982638
H             0.3335540901        0.1133101023        0.4417982638
H            -0.2230500468        0.7841710514       -0.3871170006
H             0.2230500468        0.2841710514        0.3871170006



data_37_monomer_d1.260_E6.371
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.2874807670487183
_cell_length_b 15.535425781000001
_cell_length_c 7.8663063288111257
_cell_angle_alpha 90.
_cell_angle_beta 87.647520093559308
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4681906280        0.6524102837        0.2750979641
C             0.4681906280       -0.1524102837       -0.2249020359
C            -0.4681906280        0.3475897163        0.7249020359
C            -0.4681906280        0.1524102837        0.2249020359
C            -0.4632842571        0.6757368543        0.1204036486
C            -0.4632842571       -0.1757368543       -0.3795963514
C             0.4632842571        0.3242631457        0.8795963514
C             0.4632842571        0.1757368543        0.3795963514
C            -0.2999168025        0.6547420453        0.0749856472
C            -0.2999168025       -0.1547420453       -0.4250143528
C             0.2999168025        0.3452579547        0.9250143528
C             0.2999168025        0.1547420453        0.4250143528
C            -0.2034441359        0.6105235156        0.1962430472
C            -0.2034441359       -0.1105235156       -0.3037569528
C             0.2034441359        0.3894764844        0.8037569528
C             0.2034441359        0.1105235156        0.3037569528
C            -0.2796712989        0.5877522107        0.3559590566
C            -0.2796712989       -0.0877522107       -0.1440409434
C             0.2796712989        0.4122477893        0.6440409434
C             0.2796712989        0.0877522107        0.1440409434
C            -0.4388532988        0.6072183129        0.3936112829
C            -0.4388532988       -0.1072183129       -0.1063887171
C             0.4388532988        0.3927816871        0.6063887171
C             0.4388532988        0.1072183129        0.1063887171
C            -0.2310468368        0.6781813200        0.9165148194
C            -0.2310468368       -0.1781813200        0.4165148194
C             0.2310468368        0.3218186800        0.0834851806
C             0.2310468368        0.1781813200       -0.4165148194
C            -0.0394000295        0.5916670606        0.1553104623
C            -0.0394000295       -0.0916670606       -0.3446895377
C             0.0394000295        0.4083329394        0.8446895377
C             0.0394000295        0.0916670606        0.3446895377
C             0.0293683605        0.6170985540        0.9956419400
C             0.0293683605       -0.1170985540        0.4956419400
C            -0.0293683605        0.3829014460        0.0043580600
C            -0.0293683605        0.1170985540       -0.4956419400
C            -0.0687943839        0.6612105060        0.8749455541
C            -0.0687943839       -0.1612105060        0.3749455541
C             0.0687943839        0.3387894940        0.1250544459
C             0.0687943839        0.1612105060       -0.3749455541
C             0.0024862978        0.6889866411        0.7163152812
C             0.0024862978       -0.1889866411        0.2163152812
C            -0.0024862978        0.3110133589        0.2836847188
C            -0.0024862978        0.1889866411       -0.2163152812
H            -0.0742398091        0.7208335106        0.6266652261
H            -0.0742398091       -0.2208335106        0.1266652261
H             0.0742398091        0.2791664894        0.3733347739
H             0.0742398091        0.2208335106       -0.1266652261
C             0.1634242032        0.6762678407        0.6774856368
C             0.1634242032       -0.1762678407        0.1774856368
C            -0.1634242032        0.3237321593        0.3225143632
C            -0.1634242032        0.1762678407       -0.1774856368
C             0.2600761729        0.6320133050        0.7939516755
C             0.2600761729       -0.1320133050        0.2939516755
C            -0.2600761729        0.3679866950        0.2060483245
C            -0.2600761729        0.1320133050       -0.2939516755
C             0.1947168771        0.6025943738        0.9461684044
C             0.1947168771       -0.1025943738        0.4461684044
C            -0.1947168771        0.3974056262        0.0538315956
C            -0.1947168771        0.1025943738       -0.4461684044
H            -0.3040959792        0.7120335552        0.8258280225
H            -0.3040959792       -0.2120335552        0.3258280225
H             0.3040959792        0.2879664448        0.1741719775
H             0.3040959792        0.2120335552       -0.3258280225
H             0.3426927833        0.6686940812        0.3064998015
H             0.3426927833       -0.1686940812       -0.1935001985
H            -0.3426927833        0.3313059188        0.6935001985
H            -0.3426927833        0.1686940812        0.1935001985
H             0.4670685561        0.7105345842        0.0283183771
H             0.4670685561       -0.2105345842       -0.4716816229
H            -0.4670685561        0.2894654158        0.9716816229
H            -0.4670685561        0.2105345842        0.4716816229
H            -0.2104419798        0.5542418523        0.4499797576
H            -0.2104419798       -0.0542418523       -0.0500202424
H             0.2104419798        0.4457581477        0.5500202424
H             0.2104419798        0.0542418523        0.0500202424
H            -0.4941511713        0.5881943872        0.5157580269
H            -0.4941511713       -0.0881943872        0.0157580269
H             0.4941511713        0.4118056128        0.4842419731
H             0.4941511713        0.0881943872       -0.0157580269
H             0.2168344177        0.7003147942        0.5579327757
H             0.2168344177       -0.2003147942        0.0579327757
H            -0.2168344177        0.2996852058        0.4420672243
H            -0.2168344177        0.2003147942       -0.0579327757
H             0.3876088936        0.6210687039        0.7627101844
H             0.3876088936       -0.1210687039        0.2627101844
H            -0.3876088936        0.3789312961        0.2372898156
H            -0.3876088936        0.1210687039       -0.2627101844
H             0.2724080244        0.5682195839        0.0308115774
H             0.2724080244       -0.0682195839       -0.4691884226
H            -0.2724080244        0.4317804161        0.9691884226
H            -0.2724080244        0.0682195839        0.4691884226
C             0.0580594700        0.5465324188        0.2849938787
C             0.0580594700       -0.0465324188       -0.2150061213
C            -0.0580594700        0.4534675812        0.7150061213
C            -0.0580594700        0.0465324188        0.2150061213
H             0.1775591819        0.5272664230        0.2353785017
H             0.1775591819       -0.0272664230       -0.2646214983
H            -0.1775591819        0.4727335770        0.7646214983
H            -0.1775591819        0.0272664230        0.2646214983
H             0.0744264059        0.5880223372        0.3961870810
H             0.0744264059       -0.0880223372       -0.1038129190
H            -0.0744264059        0.4119776628        0.6038129190
H            -0.0744264059        0.0880223372        0.1038129190
H            -0.0036649200        0.4880944651        0.3308796284
H            -0.0036649200        0.0119055349       -0.1691203716
H             0.0036649200        0.5119055349        0.6691203716
H             0.0036649200       -0.0119055349        0.1691203716



data_38_monomer_d1.323_E6.398
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 3.8173543265220538
_cell_length_b 14.338334492
_cell_length_c 18.85682799695611
_cell_angle_alpha 90.
_cell_angle_beta 110.89748992746944
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0988522091        0.5203154250        0.8884850991
C             0.0988522091       -0.0203154250        0.3884850991
C            -0.0988522091        0.4796845750        0.1115149009
C            -0.0988522091        0.0203154250       -0.3884850991
C             0.0177897679        0.5324228349        0.8123121485
C             0.0177897679       -0.0324228349        0.3123121485
C            -0.0177897679        0.4675771651        0.1876878515
C            -0.0177897679        0.0324228349       -0.3123121485
C             0.1050217666        0.4624361051        0.7676554261
C             0.1050217666        0.0375638949        0.2676554261
C            -0.1050217666        0.5375638949        0.2323445739
C            -0.1050217666       -0.0375638949       -0.2676554261
C             0.2931766740        0.3784186457        0.8037304823
C             0.2931766740        0.1215813543        0.3037304823
C            -0.2931766740        0.6215813543        0.1962695177
C            -0.2931766740       -0.1215813543       -0.3037304823
C             0.3739277862        0.3689832552        0.8833057514
C             0.3739277862        0.1310167448        0.3833057514
C            -0.3739277862        0.6310167448        0.1166942486
C            -0.3739277862       -0.1310167448       -0.3833057514
C             0.2739781368        0.4367685354        0.9238287159
C             0.2739781368        0.0632314646        0.4238287159
C            -0.2739781368        0.5632314646        0.0761712841
C            -0.2739781368       -0.0632314646       -0.4238287159
C             0.0066505047        0.4728827616        0.6893906846
C             0.0066505047        0.0271172384        0.1893906846
C            -0.0066505047        0.5271172384        0.3106093154
C            -0.0066505047       -0.0271172384       -0.1893906846
C             0.3840945542        0.3083141078        0.7604817621
C             0.3840945542        0.1916858922        0.2604817621
C            -0.3840945542        0.6916858922        0.2395182379
C            -0.3840945542       -0.1916858922       -0.2604817621
C             0.2776712420        0.3194173230        0.6810530742
C             0.2776712420        0.1805826770        0.1810530742
C            -0.2776712420        0.6805826770        0.3189469258
C            -0.2776712420       -0.1805826770       -0.1810530742
C             0.0837188008        0.4033958942        0.6453175834
C             0.0837188008        0.0966041058        0.1453175834
C            -0.0837188008        0.5966041058        0.3546824166
C            -0.0837188008       -0.0966041058       -0.1453175834
C            -0.0295486954        0.4139809594        0.5652085090
C            -0.0295486954        0.0860190406        0.0652085090
C             0.0295486954        0.5860190406        0.4347914910
C             0.0295486954       -0.0860190406       -0.0652085090
H            -0.1784446183        0.4773976789        0.5397001070
H            -0.1784446183        0.0226023211        0.0397001070
H             0.1784446183        0.5226023211        0.4602998930
H             0.1784446183       -0.0226023211       -0.0397001070
C             0.0428167086        0.3462772704        0.5211194296
C             0.0428167086        0.1537227296        0.0211194296
C            -0.0428167086        0.6537227296        0.4788805704
C            -0.0428167086       -0.1537227296       -0.0211194296
C             0.2353433350        0.2641091412        0.5556402464
C             0.2353433350        0.2358908588        0.0556402464
C            -0.2353433350        0.7358908588        0.4443597536
C            -0.2353433350       -0.2358908588       -0.0556402464
C             0.3496070963        0.2513552153        0.6326610502
C             0.3496070963        0.2486447847        0.1326610502
C            -0.3496070963        0.7486447847        0.3673389498
C            -0.3496070963       -0.2486447847       -0.1326610502
H            -0.1409816631        0.5356483443        0.6617331278
H            -0.1409816631       -0.0356483443        0.1617331278
H             0.1409816631        0.4643516557        0.3382668722
H             0.1409816631        0.0356483443       -0.1617331278
H             0.0257582350        0.5739700618        0.9216610806
H             0.0257582350       -0.0739700618        0.4216610806
H            -0.0257582350        0.4260299382        0.0783389194
H            -0.0257582350        0.0739700618       -0.4216610806
H            -0.1224536388        0.5954778665        0.7841919595
H            -0.1224536388       -0.0954778665        0.2841919595
H             0.1224536388        0.4045221335        0.2158080405
H             0.1224536388        0.0954778665       -0.2841919595
H            -0.4849465061        0.3065017806        0.9124983834
H            -0.4849465061        0.1934982194        0.4124983834
H             0.4849465061        0.6934982194        0.0875016166
H             0.4849465061       -0.1934982194       -0.4124983834
H             0.3318430892        0.4272529720        0.9841316420
H             0.3318430892        0.0727470280        0.4841316420
H            -0.3318430892        0.5727470280        0.0158683580
H            -0.3318430892       -0.0727470280       -0.4841316420
H            -0.0451664484        0.3553085715        0.4598652513
H            -0.0451664484        0.1446914285       -0.0401347487
H             0.0451664484        0.6446914285        0.5401347487
H             0.0451664484       -0.1446914285        0.0401347487
H             0.2968977145        0.2110750847        0.5205564440
H             0.2968977145        0.2889249153        0.0205564440
H            -0.2968977145        0.7889249153        0.4794435560
H            -0.2968977145       -0.2889249153       -0.0205564440
H             0.4992615297        0.1876313615        0.6566326736
H             0.4992615297        0.3123686385        0.1566326736
H            -0.4992615297        0.8123686385        0.3433673264
H            -0.4992615297       -0.3123686385       -0.1566326736
C            -0.4098827425        0.2231046411        0.8006535938
C            -0.4098827425        0.2768953589        0.3006535938
C             0.4098827425        0.7768953589        0.1993464062
C             0.4098827425       -0.2768953589       -0.3006535938
H             0.4167153802        0.1809527369        0.8241915901
H             0.4167153802        0.3190472631        0.3241915901
H            -0.4167153802        0.8190472631        0.1758084099
H            -0.4167153802       -0.3190472631       -0.3241915901
H            -0.3203700491        0.1779221927        0.7637496923
H            -0.3203700491        0.3220778073        0.2637496923
H             0.3203700491        0.8220778073        0.2362503077
H             0.3203700491       -0.3220778073       -0.2637496923
H            -0.1578400473        0.2432468215        0.8484794616
H            -0.1578400473        0.2567531785        0.3484794616
H             0.1578400473        0.7567531785        0.1515205384
H             0.1578400473       -0.2567531785       -0.3484794616



data_39_monomer_d1.280_E6.635
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.135383452002397
_cell_length_b 5.3080780709999997
_cell_length_c 19.400688093698278
_cell_angle_alpha 90.
_cell_angle_beta 47.46269279409961
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.0551841674        0.6260121999        0.2159844609
C            -0.0551841674       -0.1260121999       -0.2840155391
C             0.0551841674        0.3739878001        0.7840155391
C             0.0551841674        0.1260121999        0.2840155391
C            -0.1917078521        0.6365277862        0.2967174371
C            -0.1917078521       -0.1365277862       -0.2032825629
C             0.1917078521        0.3634722138        0.7032825629
C             0.1917078521        0.1365277862        0.2032825629
C            -0.2824962667        0.8183338398        0.3087787264
C            -0.2824962667       -0.3183338398       -0.1912212736
C             0.2824962667        0.1816661602        0.6912212736
C             0.2824962667        0.3183338398        0.1912212736
C            -0.2293069081        0.9983219878        0.2348750831
C            -0.2293069081       -0.4983219878       -0.2651249169
C             0.2293069081        0.0016780122        0.7651249169
C             0.2293069081        0.4983219878        0.2651249169
C            -0.0864228264        0.9780527946        0.1517790444
C            -0.0864228264       -0.4780527946       -0.3482209556
C             0.0864228264        0.0219472054        0.8482209556
C             0.0864228264        0.4780527946        0.3482209556
C            -0.0027460838        0.7983364853        0.1424866603
C            -0.0027460838       -0.2983364853       -0.3575133397
C             0.0027460838        0.2016635147        0.8575133397
C             0.0027460838        0.2983364853        0.3575133397
C            -0.4220659706        0.8228063145        0.3904646753
C            -0.4220659706       -0.3228063145       -0.1095353247
C             0.4220659706        0.1771936855        0.6095353247
C             0.4220659706        0.3228063145        0.1095353247
C            -0.3185983524        0.1807076740        0.2468231988
C            -0.3185983524        0.3192923260       -0.2531768012
C             0.3185983524        0.8192923260        0.7531768012
C             0.3185983524       -0.3192923260        0.2531768012
C            -0.4592914922        0.1848886716        0.3312463374
C            -0.4592914922        0.3151113284       -0.1687536626
C             0.4592914922        0.8151113284        0.6687536626
C             0.4592914922       -0.3151113284        0.1687536626
C             0.4883396149        0.0015213414        0.4035394590
C             0.4883396149        0.4984786586       -0.0964605410
C            -0.4883396149        0.9984786586        0.5964605410
C            -0.4883396149       -0.4984786586        0.0964605410
C             0.3459862610        0.0066802796        0.4871670949
C             0.3459862610        0.4933197204       -0.0128329051
C            -0.3459862610        0.9933197204        0.5128329051
C            -0.3459862610       -0.4933197204        0.0128329051
H             0.3091825109        0.8682925406        0.5411496817
H             0.3091825109       -0.3682925406        0.0411496817
H            -0.3091825109        0.1317074594        0.4588503183
H            -0.3091825109        0.3682925406       -0.0411496817
C             0.2581144545        0.1827044474        0.4999640306
C             0.2581144545        0.3172955526       -0.0000359694
C            -0.2581144545        0.8172955526        0.5000359694
C            -0.2581144545       -0.3172955526        0.0000359694
C             0.3088549534        0.3629293351        0.4291799754
C             0.3088549534        0.1370706649       -0.0708200246
C            -0.3088549534        0.6370706649        0.5708200246
C            -0.3088549534       -0.1370706649        0.0708200246
C             0.4455759202        0.3649813737        0.3477543065
C             0.4455759202        0.1350186263       -0.1522456935
C            -0.4455759202        0.6350186263        0.6522456935
C            -0.4455759202       -0.1350186263        0.1522456935
H            -0.4618457334        0.6845811454        0.4451569751
H            -0.4618457334       -0.1845811454       -0.0548430249
H             0.4618457334        0.3154188546        0.5548430249
H             0.4618457334        0.1845811454        0.0548430249
H             0.0125583200        0.4865654950        0.2084614778
H             0.0125583200        0.0134345050       -0.2915385222
H            -0.0125583200        0.5134345050        0.7915385222
H            -0.0125583200       -0.0134345050        0.2915385222
H            -0.2340473144        0.5051536620        0.3536816817
H            -0.2340473144       -0.0051536620       -0.1463183183
H             0.2340473144        0.4948463380        0.6463183183
H             0.2340473144        0.0051536620        0.1463183183
H            -0.0422951407        0.1080435392        0.0942549646
H            -0.0422951407        0.3919564608       -0.4057450354
H             0.0422951407        0.8919564608        0.9057450354
H             0.0422951407       -0.3919564608        0.4057450354
H             0.1054885905        0.7876286925        0.0781428108
H             0.1054885905       -0.2876286925       -0.4218571892
H            -0.1054885905        0.2123713075        0.9218571892
H            -0.1054885905        0.2876286925        0.4218571892
H             0.1497251381        0.1861843374        0.5643022959
H             0.1497251381        0.3138156626        0.0643022959
H            -0.1497251381        0.8138156626        0.4356977041
H            -0.1497251381       -0.3138156626       -0.0643022959
H             0.2382913496        0.5003927922        0.4393789670
H             0.2382913496       -0.0003927922       -0.0606210330
H            -0.2382913496        0.4996072078        0.5606210330
H            -0.2382913496        0.0003927922        0.0606210330
H             0.4820618341        0.5058556966        0.2947529170
H             0.4820618341       -0.0058556966       -0.2052470830
H            -0.4820618341        0.4941443034        0.7052470830
H            -0.4820618341        0.0058556966        0.2052470830
C            -0.2698181921        0.3690218142        0.1720987452
C            -0.2698181921        0.1309781858       -0.3279012548
C             0.2698181921        0.6309781858        0.8279012548
C             0.2698181921       -0.1309781858        0.3279012548
H            -0.3298938551        0.3557269851        0.1517691541
H            -0.3298938551        0.1442730149       -0.3482308459
H             0.3298938551        0.6442730149        0.8482308459
H             0.3298938551       -0.1442730149        0.3482308459
H            -0.2831178976        0.5623338704        0.1968454176
H            -0.2831178976       -0.0623338704       -0.3031545824
H             0.2831178976        0.4376661296        0.8031545824
H             0.2831178976        0.0623338704        0.3031545824
H            -0.1610091271        0.3477487752        0.1087048626
H            -0.1610091271        0.1522512248       -0.3912951374
H             0.1610091271        0.6522512248        0.8912951374
H             0.1610091271       -0.1522512248        0.3912951374



data_40_monomer_d1.293_E6.658
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 11.695281347
_cell_length_b 5.2953022499999998
_cell_length_c 15.925897802
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4481193763        0.2936382267        0.7444010003
C             0.5518806237       -0.2936382267        0.2444010003
C            -0.0518806237       -0.2936382267        0.7444010003
C             0.0518806237        0.2936382267        0.2444010003
C             0.3687996752        0.2863309581        0.6812276151
C             0.6312003248       -0.2863309581        0.1812276151
C            -0.1312003248       -0.2863309581        0.6812276151
C             0.1312003248        0.2863309581        0.1812276151
C             0.3696816047        0.4672478011        0.6150091889
C             0.6303183953       -0.4672478011        0.1150091889
C            -0.1303183953       -0.4672478011        0.6150091889
C             0.1303183953        0.4672478011        0.1150091889
C             0.4564931641       -0.3378623579        0.6141181892
C             0.5435068359        0.3378623579        0.1141181892
C            -0.0435068359        0.3378623579        0.6141181892
C             0.0435068359       -0.3378623579        0.1141181892
C             0.5354899400       -0.3348467663        0.6824704179
C             0.4645100600        0.3348467663        0.1824704179
C             0.0354899400        0.3348467663        0.6824704179
C            -0.0354899400       -0.3348467663        0.1824704179
C             0.5319426570        0.4876141782        0.7452089352
C             0.4680573430       -0.4876141782        0.2452089352
C             0.0319426570       -0.4876141782        0.7452089352
C            -0.0319426570        0.4876141782        0.2452089352
C             0.2913762066        0.4510296171        0.5491675794
C             0.7086237934       -0.4510296171        0.0491675794
C            -0.2086237934       -0.4510296171        0.5491675794
C             0.2086237934        0.4510296171        0.0491675794
C             0.4614023183       -0.1647904970        0.5465506647
C             0.5385976817        0.1647904970        0.0465506647
C            -0.0385976817        0.1647904970        0.5465506647
C             0.0385976817       -0.1647904970        0.0465506647
C             0.3803108695       -0.1832594322        0.4807917438
C             0.6196891305        0.1832594322       -0.0192082562
C            -0.1196891305        0.1832594322        0.4807917438
C             0.1196891305       -0.1832594322       -0.0192082562
C             0.2947925566       -0.3802447996        0.4819200100
C             0.7052074434        0.3802447996       -0.0180799900
C            -0.2052074434        0.3802447996        0.4819200100
C             0.2052074434       -0.3802447996       -0.0180799900
C             0.2157441670       -0.4002584805        0.4141312094
C             0.7842558330        0.4002584805       -0.0858687906
C            -0.2842558330        0.4002584805        0.4141312094
C             0.2842558330       -0.4002584805       -0.0858687906
H             0.1535142473        0.4466289653        0.4154853572
H             0.8464857527       -0.4466289653       -0.0845146428
H            -0.3464857527       -0.4466289653        0.4154853572
H             0.3464857527        0.4466289653       -0.0845146428
C             0.2169116645       -0.2301409413        0.3492817467
C             0.7830883355        0.2301409413       -0.1507182533
C            -0.2830883355        0.2301409413        0.3492817467
C             0.2830883355       -0.2301409413       -0.1507182533
C             0.2981538442       -0.0309370575        0.3493499842
C             0.7018461558        0.0309370575       -0.1506500158
C            -0.2018461558        0.0309370575        0.3493499842
C             0.2018461558       -0.0309370575       -0.1506500158
C             0.3781048633       -0.0102880296        0.4120679671
C             0.6218951367        0.0102880296       -0.0879320329
C            -0.1218951367        0.0102880296        0.4120679671
C             0.1218951367       -0.0102880296       -0.0879320329
H             0.2276618882        0.3014080585        0.5496104283
H             0.7723381118       -0.3014080585        0.0496104283
H            -0.2723381118       -0.3014080585        0.5496104283
H             0.2723381118        0.3014080585        0.0496104283
H             0.4482223238        0.1516080227        0.7937488208
H             0.5517776762       -0.1516080227        0.2937488208
H            -0.0517776762       -0.1516080227        0.7937488208
H             0.0517776762        0.1516080227        0.2937488208
H             0.3053073977        0.1360906642        0.6785399446
H             0.6946926023       -0.1360906642        0.1785399446
H            -0.1946926023       -0.1360906642        0.6785399446
H             0.1946926023        0.1360906642        0.1785399446
H             0.6006272326       -0.1888755920        0.6847577869
H             0.3993727674        0.1888755920        0.1847577869
H             0.1006272326        0.1888755920        0.6847577869
H            -0.1006272326       -0.1888755920        0.1847577869
H             0.5947234617        0.4923591305        0.7955883273
H             0.4052765383       -0.4923591305        0.2955883273
H             0.0947234617       -0.4923591305        0.7955883273
H            -0.0947234617        0.4923591305        0.2955883273
H             0.1560115777       -0.2480972805        0.2979391834
H             0.8439884223        0.2480972805       -0.2020608166
H            -0.3439884223        0.2480972805        0.2979391834
H             0.3439884223       -0.2480972805       -0.2020608166
H             0.2966853639        0.1079522733        0.2991387406
H             0.7033146361       -0.1079522733       -0.2008612594
H            -0.2033146361       -0.1079522733        0.2991387406
H             0.2033146361        0.1079522733       -0.2008612594
H             0.4400804686        0.1426690325        0.4096105874
H             0.5599195314       -0.1426690325       -0.0903894126
H            -0.0599195314       -0.1426690325        0.4096105874
H             0.0599195314        0.1426690325       -0.0903894126
C             0.5526551437        0.0340259742        0.5413185790
C             0.4473448563       -0.0340259742        0.0413185790
C             0.0526551437       -0.0340259742        0.5413185790
C            -0.0526551437        0.0340259742        0.0413185790
H             0.6166995163       -0.0139093577        0.4934470812
H             0.3833004837        0.0139093577       -0.0065529188
H             0.1166995163        0.0139093577        0.4934470812
H            -0.1166995163       -0.0139093577       -0.0065529188
H             0.5172191257        0.2171475453        0.5229779846
H             0.4827808743       -0.2171475453        0.0229779846
H             0.0172191257       -0.2171475453        0.5229779846
H            -0.0172191257        0.2171475453        0.0229779846
H             0.5975163068        0.0644729122        0.6005596540
H             0.4024836932       -0.0644729122        0.1005596540
H             0.0975163068       -0.0644729122        0.6005596540
H            -0.0975163068        0.0644729122        0.1005596540



data_41_monomer_d1.310_E6.891
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 17.712718729999999
_cell_length_b 13.126815532
_cell_length_c 8.372339083
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.9115436732        0.6457740513        0.1755904623
C            -0.4115436732        0.3542259487        0.6755904623
C             0.0884563268        0.1457740513        0.3244095377
C             0.4115436732       -0.1457740513       -0.1755904623
C             0.0884563268        0.3542259487       -0.1755904623
C             0.4115436732        0.6457740513        0.3244095377
C             0.9115436732       -0.1457740513        0.6755904623
C            -0.4115436732        0.1457740513        0.1755904623
C             0.8761390080        0.6541785820        0.0307122992
C            -0.3761390080        0.3458214180        0.5307122992
C             0.1238609920        0.1541785820        0.4692877008
C             0.3761390080       -0.1541785820       -0.0307122992
C             0.1238609920        0.3458214180       -0.0307122992
C             0.3761390080        0.6541785820        0.4692877008
C             0.8761390080       -0.1541785820        0.5307122992
C            -0.3761390080        0.1541785820        0.0307122992
C             0.7966961425        0.6395457995        0.0160659721
C            -0.2966961425        0.3604542005        0.5160659721
C             0.2033038575        0.1395457995        0.4839340279
C             0.2966961425       -0.1395457995       -0.0160659721
C             0.2033038575        0.3604542005       -0.0160659721
C             0.2966961425        0.6395457995        0.4839340279
C             0.7966961425       -0.1395457995        0.5160659721
C            -0.2966961425        0.1395457995        0.0160659721
C             0.7528791527        0.6154222707        0.1569380650
C            -0.2528791527        0.3845777293        0.6569380650
C             0.2471208473        0.1154222707        0.3430619350
C             0.2528791527       -0.1154222707       -0.1569380650
C             0.2471208473        0.3845777293       -0.1569380650
C             0.2528791527        0.6154222707        0.3430619350
C             0.7528791527       -0.1154222707        0.6569380650
C            -0.2528791527        0.1154222707        0.1569380650
C             0.7925448142        0.6070011064        0.3047735028
C            -0.2925448142        0.3929988936        0.8047735028
C             0.2074551858        0.1070011064        0.1952264972
C             0.2925448142       -0.1070011064       -0.3047735028
C             0.2074551858        0.3929988936       -0.3047735028
C             0.2925448142        0.6070011064        0.1952264972
C             0.7925448142       -0.1070011064        0.8047735028
C            -0.2925448142        0.1070011064        0.3047735028
C             0.8690404434        0.6215400706        0.3139607119
C            -0.3690404434        0.3784599294        0.8139607119
C             0.1309595566        0.1215400706        0.1860392881
C             0.3690404434       -0.1215400706       -0.3139607119
C             0.1309595566        0.3784599294       -0.3139607119
C             0.3690404434        0.6215400706        0.1860392881
C             0.8690404434       -0.1215400706        0.8139607119
C            -0.3690404434        0.1215400706        0.3139607119
C             0.7606386433        0.6491068150       -0.1315561306
C            -0.2606386433        0.3508931850        0.3684438694
C             0.2393613567        0.1491068150        0.6315561306
C             0.2606386433       -0.1491068150        0.1315561306
C             0.2393613567        0.3508931850        0.1315561306
C             0.2606386433        0.6491068150        0.6315561306
C             0.7606386433       -0.1491068150        0.3684438694
C            -0.2606386433        0.1491068150       -0.1315561306
C             0.6736963480        0.6038662224        0.1450198940
C            -0.1736963480        0.3961337776        0.6450198940
C             0.3263036520        0.1038662224        0.3549801060
C             0.1736963480       -0.1038662224       -0.1450198940
C             0.3263036520        0.3961337776       -0.1450198940
C             0.1736963480        0.6038662224        0.3549801060
C             0.6736963480       -0.1038662224        0.6450198940
C            -0.1736963480        0.1038662224        0.1450198940
C             0.6380164441        0.6176303368       -0.0045722879
C            -0.1380164441        0.3823696632        0.4954277121
C             0.3619835559        0.1176303368        0.5045722879
C             0.1380164441       -0.1176303368        0.0045722879
C             0.3619835559        0.3823696632        0.0045722879
C             0.1380164441        0.6176303368        0.5045722879
C             0.6380164441       -0.1176303368        0.4954277121
C            -0.1380164441        0.1176303368       -0.0045722879
C             0.6825062034        0.6387909865       -0.1453397779
C            -0.1825062034        0.3612090135        0.3546602221
C             0.3174937966        0.1387909865        0.6453397779
C             0.1825062034       -0.1387909865        0.1453397779
C             0.3174937966        0.3612090135        0.1453397779
C             0.1825062034        0.6387909865        0.6453397779
C             0.6825062034       -0.1387909865        0.3546602221
C            -0.1825062034        0.1387909865       -0.1453397779
C             0.6457195252        0.6493532704       -0.2957168732
C            -0.1457195252        0.3506467296        0.2042831268
C             0.3542804748        0.1493532704        0.7957168732
C             0.1457195252       -0.1493532704        0.2957168732
C             0.3542804748        0.3506467296        0.2957168732
C             0.1457195252        0.6493532704        0.7957168732
C             0.6457195252       -0.1493532704        0.2042831268
C            -0.1457195252        0.1493532704       -0.2957168732
H             0.6803124446        0.6643391370       -0.4005825261
H            -0.1803124446        0.3356608630        0.0994174739
H             0.3196875554        0.1643391370        0.9005825261
H             0.1803124446       -0.1643391370        0.4005825261
H             0.3196875554        0.3356608630        0.4005825261
H             0.1803124446        0.6643391370        0.9005825261
H             0.6803124446       -0.1643391370        0.0994174739
H            -0.1803124446        0.1643391370       -0.4005825261
C             0.5687751067        0.6426269288       -0.3082930493
C            -0.0687751067        0.3573730712        0.1917069507
C             0.4312248933        0.1426269288        0.8082930493
C             0.0687751067       -0.1426269288        0.3082930493
C             0.4312248933        0.3573730712        0.3082930493
C             0.0687751067        0.6426269288        0.8082930493
C             0.5687751067       -0.1426269288        0.1917069507
C            -0.0687751067        0.1426269288       -0.3082930493
C             0.5245275242        0.6254274167       -0.1697590631
C            -0.0245275242        0.3745725833        0.3302409369
C             0.4754724758        0.1254274167        0.6697590631
C             0.0245275242       -0.1254274167        0.1697590631
C             0.4754724758        0.3745725833        0.1697590631
C             0.0245275242        0.6254274167        0.6697590631
C             0.5245275242       -0.1254274167        0.3302409369
C            -0.0245275242        0.1254274167       -0.1697590631
C             0.5580870995        0.6129557475       -0.0233104598
C            -0.0580870995        0.3870442525        0.4766895402
C             0.4419129005        0.1129557475        0.5233104598
C             0.0580870995       -0.1129557475        0.0233104598
C             0.4419129005        0.3870442525        0.0233104598
C             0.0580870995        0.6129557475        0.5233104598
C             0.5580870995       -0.1129557475        0.4766895402
C            -0.0580870995        0.1129557475       -0.0233104598
H             0.7939947901        0.6658319427       -0.2377768341
H            -0.2939947901        0.3341680573        0.2622231659
H             0.2060052099        0.1658319427        0.7377768341
H             0.2939947901       -0.1658319427        0.2377768341
H             0.2060052099        0.3341680573        0.2377768341
H             0.2939947901        0.6658319427        0.7377768341
H             0.7939947901       -0.1658319427        0.2622231659
H            -0.2939947901        0.1658319427       -0.2377768341
H             0.9721312607        0.6582925469        0.1849255675
H            -0.4721312607        0.3417074531        0.6849255675
H             0.0278687393        0.1582925469        0.3150744325
H             0.4721312607       -0.1582925469       -0.1849255675
H             0.0278687393        0.3417074531       -0.1849255675
H             0.4721312607        0.6582925469        0.3150744325
H             0.9721312607       -0.1582925469        0.6849255675
H            -0.4721312607        0.1582925469        0.1849255675
H             0.9079357075        0.6733336518       -0.0764757996
H            -0.4079357075        0.3266663482        0.4235242004
H             0.0920642925        0.1733336518        0.5764757996
H             0.4079357075       -0.1733336518        0.0764757996
H             0.0920642925        0.3266663482        0.0764757996
H             0.4079357075        0.6733336518        0.5764757996
H             0.9079357075       -0.1733336518        0.4235242004
H            -0.4079357075        0.1733336518       -0.0764757996
H             0.7617756848        0.5890175772        0.4134049197
H            -0.2617756848        0.4109824228        0.9134049197
H             0.2382243152        0.0890175772        0.0865950803
H             0.2617756848       -0.0890175772       -0.4134049197
H             0.2382243152        0.4109824228       -0.4134049197
H             0.2617756848        0.5890175772        0.0865950803
H             0.7617756848       -0.0890175772        0.9134049197
H            -0.2617756848        0.0890175772        0.4134049197
H             0.8971456567        0.6148949517        0.4289328508
H            -0.3971456567        0.3851050483        0.9289328508
H             0.1028543433        0.1148949517        0.0710671492
H             0.3971456567       -0.1148949517       -0.4289328508
H             0.1028543433        0.3851050483       -0.4289328508
H             0.3971456567        0.6148949517        0.0710671492
H             0.8971456567       -0.1148949517        0.9289328508
H            -0.3971456567        0.1148949517        0.4289328508
H             0.5413535894        0.6511544885       -0.4237783825
H            -0.0413535894        0.3488455115        0.0762216175
H             0.4586464106        0.1511544885        0.9237783825
H             0.0413535894       -0.1511544885        0.4237783825
H             0.4586464106        0.3488455115        0.4237783825
H             0.0413535894        0.6511544885        0.9237783825
H             0.5413535894       -0.1511544885        0.0762216175
H            -0.0413535894        0.1511544885       -0.4237783825
H             0.4632374566        0.6224719537       -0.1796233959
H             0.0367625434        0.3775280463        0.3203766041
H             0.5367625434        0.1224719537        0.6796233959
H            -0.0367625434       -0.1224719537        0.1796233959
H             0.5367625434        0.3775280463        0.1796233959
H            -0.0367625434        0.6224719537        0.6796233959
H             0.4632374566       -0.1224719537        0.3203766041
H             0.0367625434        0.1224719537       -0.1796233959
H             0.5228359173        0.5991841927        0.0804618839
H            -0.0228359173        0.4008158073        0.5804618839
H             0.4771640827        0.0991841927        0.4195381161
H             0.0228359173       -0.0991841927       -0.0804618839
H             0.4771640827        0.4008158073       -0.0804618839
H             0.0228359173        0.5991841927        0.4195381161
H             0.5228359173       -0.0991841927        0.5804618839
H            -0.0228359173        0.0991841927        0.0804618839
C             0.6272048410        0.5829393455        0.2913880164
C            -0.1272048410        0.4170606545        0.7913880164
C             0.3727951590        0.0829393455        0.2086119836
C             0.1272048410       -0.0829393455       -0.2913880164
C             0.3727951590        0.4170606545       -0.2913880164
C             0.1272048410        0.5829393455        0.2086119836
C             0.6272048410       -0.0829393455        0.7913880164
C            -0.1272048410        0.0829393455        0.2913880164
H             0.6086210931        0.6550529158        0.3455436158
H            -0.1086210931        0.3449470842        0.8455436158
H             0.3913789069        0.1550529158        0.1544563842
H             0.1086210931       -0.1550529158       -0.3455436158
H             0.3913789069        0.3449470842       -0.3455436158
H             0.1086210931        0.6550529158        0.1544563842
H             0.6086210931       -0.1550529158        0.8455436158
H            -0.1086210931        0.1550529158        0.3455436158
H             0.5764407773        0.5385050953        0.2650320507
H            -0.0764407773        0.4614949047        0.7650320507
H             0.4235592227        0.0385050953        0.2349679493
H             0.0764407773       -0.0385050953       -0.2650320507
H             0.4235592227        0.4614949047       -0.2650320507
H             0.0764407773        0.5385050953        0.2349679493
H             0.5764407773       -0.0385050953        0.7650320507
H            -0.0764407773        0.0385050953        0.2650320507
H             0.6583511101        0.5407514669        0.3824094682
H            -0.1583511101        0.4592485331        0.8824094682
H             0.3416488899        0.0407514669        0.1175905318
H             0.1583511101       -0.0407514669       -0.3824094682
H             0.3416488899        0.4592485331       -0.3824094682
H             0.1583511101        0.5407514669        0.1175905318
H             0.6583511101       -0.0407514669        0.8824094682
H            -0.1583511101        0.0407514669        0.3824094682



data_42_monomer_d1.280_E6.996
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.960181542000001
_cell_length_b 12.279414484
_cell_length_c 5.0819979460000004
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.1162741550        0.4095247325        0.1006832875
C             0.8837258450        0.5904752675       -0.3993167125
C            -0.3837258450        0.0904752675        0.1006832875
C             0.3837258450       -0.0904752675       -0.3993167125
C             0.1866876587        0.3458621098        0.1053753727
C             0.8133123413        0.6541378902       -0.3946246273
C            -0.3133123413        0.1541378902        0.1053753727
C             0.3133123413       -0.1541378902       -0.3946246273
C             0.2523314428        0.3612491495        0.9191485493
C             0.7476685572        0.6387508505        0.4191485493
C            -0.2476685572        0.1387508505        0.9191485493
C             0.2476685572       -0.1387508505        0.4191485493
C             0.2443051440        0.4446168101        0.7200720420
C             0.7556948560        0.5553831899        0.2200720420
C            -0.2556948560        0.0553831899        0.7200720420
C             0.2556948560       -0.0553831899        0.2200720420
C             0.1687708942        0.5069706411        0.7193916197
C             0.8312291058        0.4930293589        0.2193916197
C            -0.3312291058       -0.0069706411        0.7193916197
C             0.3312291058        0.0069706411        0.2193916197
C             0.1072252536        0.4908383008        0.9043543972
C             0.8927747464        0.5091616992        0.4043543972
C            -0.3927747464        0.0091616992        0.9043543972
C             0.3927747464       -0.0091616992        0.4043543972
C             0.3254974147        0.2994785663        0.9326653543
C             0.6745025853        0.7005214337        0.4326653543
C            -0.1745025853        0.2005214337        0.9326653543
C             0.1745025853       -0.2005214337        0.4326653543
C             0.3104948785        0.4633969066        0.5401693476
C             0.6895051215        0.5366030934        0.0401693476
C            -0.1895051215        0.0366030934        0.5401693476
C             0.1895051215       -0.0366030934        0.0401693476
C             0.3839731769        0.3991534848        0.5560889278
C             0.6160268231        0.6008465152        0.0560889278
C            -0.1160268231        0.1008465152        0.5560889278
C             0.1160268231       -0.1008465152        0.0560889278
C             0.3909710542        0.3156466782        0.7553656407
C             0.6090289458        0.6843533218        0.2553656407
C            -0.1090289458        0.1843533218        0.7553656407
C             0.1090289458       -0.1843533218        0.2553656407
C             0.4657005173        0.2526521576        0.7726636263
C             0.5342994827        0.7473478424        0.2726636263
C            -0.0342994827        0.2473478424        0.7726636263
C             0.0342994827       -0.2473478424        0.2726636263
H             0.4701147069        0.1918763043        0.9278233684
H             0.5298852931        0.8081236957        0.4278233684
H            -0.0298852931        0.3081236957        0.9278233684
H             0.0298852931       -0.3081236957        0.4278233684
C             0.5309652203        0.2689683009        0.6022429562
C             0.4690347797        0.7310316991        0.1022429562
C             0.0309652203        0.2310316991        0.6022429562
C            -0.0309652203       -0.2310316991        0.1022429562
C             0.5242791999        0.3499138085        0.4038572645
C             0.4757208001        0.6500861915       -0.0961427355
C             0.0242791999        0.1500861915        0.4038572645
C            -0.0242791999       -0.1500861915       -0.0961427355
C             0.4536929145        0.4131815058        0.3829222825
C             0.5463070855        0.5868184942       -0.1170777175
C            -0.0463070855        0.0868184942        0.3829222825
C             0.0463070855       -0.0868184942       -0.1170777175
H             0.3323655464        0.2398229086        0.0898225214
H             0.6676344536        0.7601770914       -0.4101774786
H            -0.1676344536        0.2601770914        0.0898225214
H             0.1676344536       -0.2601770914       -0.4101774786
H             0.0676855824        0.3981381194        0.2481920414
H             0.9323144176        0.6018618806       -0.2518079586
H            -0.4323144176        0.1018618806        0.2481920414
H             0.4323144176       -0.1018618806       -0.2518079586
H             0.1951842650        0.2838784272        0.2564523388
H             0.8048157350        0.7161215728       -0.2435476612
H            -0.3048157350        0.2161215728        0.2564523388
H             0.3048157350       -0.2161215728       -0.2435476612
H             0.1598062382        0.5686764082        0.5689199450
H             0.8401937618        0.4313235918        0.0689199450
H            -0.3401937618       -0.0686764082        0.5689199450
H             0.3401937618        0.0686764082        0.0689199450
H             0.0511656309        0.5413132251        0.9029613608
H             0.9488343691        0.4586867749        0.4029613608
H            -0.4488343691       -0.0413132251        0.9029613608
H             0.4488343691        0.0413132251        0.4029613608
H             0.5879941629        0.2210015071        0.6220129075
H             0.4120058371        0.7789984929        0.1220129075
H             0.0879941629        0.2789984929        0.6220129075
H            -0.0879941629       -0.2789984929        0.1220129075
H             0.5757220134        0.3623818794        0.2666392026
H             0.4242779866        0.6376181206       -0.2333607974
H             0.0757220134        0.1376181206        0.2666392026
H            -0.0757220134       -0.1376181206       -0.2333607974
H             0.4516836825        0.4750959531        0.2305241628
H             0.5483163175        0.5249040469       -0.2694758372
H            -0.0483163175        0.0249040469        0.2305241628
H             0.0483163175       -0.0249040469       -0.2694758372
C             0.3039454828        0.5530790374        0.3400422890
C             0.6960545172        0.4469209626       -0.1599577110
C            -0.1960545172       -0.0530790374        0.3400422890
C             0.1960545172        0.0530790374       -0.1599577110
H             0.2399934275        0.5631321844        0.2666270950
H             0.7600065725        0.4368678156       -0.2333729050
H            -0.2600065725       -0.0631321844        0.2666270950
H             0.2600065725        0.0631321844       -0.2333729050
H             0.3233304746        0.6317311749        0.4237202594
H             0.6766695254        0.3682688251       -0.0762797406
H            -0.1766695254       -0.1317311749        0.4237202594
H             0.1766695254        0.1317311749       -0.0762797406
H             0.3438355235        0.5380873322        0.1693469557
H             0.6561644765        0.4619126678       -0.3306530443
H            -0.1561644765       -0.0380873322        0.1693469557
H             0.1561644765        0.0380873322       -0.3306530443



data_43_monomer_d1.271_E7.130
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 11.562711428671031
_cell_length_b 4.7793135150000001
_cell_length_c 19.665539702104482
_cell_angle_alpha 90.
_cell_angle_beta 67.418118975761544
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2704155908        0.0212976245        0.1373219104
C            -0.2704155908        0.4787023755       -0.3626780896
C             0.2704155908        0.9787023755        0.8626780896
C             0.2704155908       -0.4787023755        0.3626780896
C            -0.2031118255        0.1567263854        0.1715145458
C            -0.2031118255        0.3432736146       -0.3284854542
C             0.2031118255        0.8432736146        0.8284854542
C             0.2031118255       -0.3432736146        0.3284854542
C            -0.2158692309        0.0823015923        0.2442431944
C            -0.2158692309        0.4176984077       -0.2557568056
C             0.2158692309        0.9176984077        0.7557568056
C             0.2158692309       -0.4176984077        0.2557568056
C            -0.3034829210        0.8659514898        0.2830776295
C            -0.3034829210       -0.3659514898       -0.2169223705
C             0.3034829210        0.1340485102        0.7169223705
C             0.3034829210        0.3659514898        0.2169223705
C            -0.3716042933        0.7315052113        0.2452947087
C            -0.3716042933       -0.2315052113       -0.2547052913
C             0.3716042933        0.2684947887        0.7547052913
C             0.3716042933        0.2315052113        0.2547052913
C            -0.3546010690        0.8042796541        0.1745961277
C            -0.3546010690       -0.3042796541       -0.3254038723
C             0.3546010690        0.1957203459        0.8254038723
C             0.3546010690        0.3042796541        0.3254038723
C            -0.1439405386        0.2123850948        0.2781605476
C            -0.1439405386        0.2876149052       -0.2218394524
C             0.1439405386        0.7876149052        0.7218394524
C             0.1439405386       -0.2876149052        0.2218394524
C            -0.3182226713        0.7898799286        0.3555202405
C            -0.3182226713       -0.2898799286       -0.1444797595
C             0.3182226713        0.2101200714        0.6444797595
C             0.3182226713        0.2898799286        0.1444797595
C            -0.2441018387        0.9223783169        0.3889145168
C            -0.2441018387       -0.4223783169       -0.1110854832
C             0.2441018387        0.0776216831        0.6110854832
C             0.2441018387        0.4223783169        0.1110854832
C            -0.1547498218        0.1350366748        0.3488270318
C            -0.1547498218        0.3649633252       -0.1511729682
C             0.1547498218        0.8649633252        0.6511729682
C             0.1547498218       -0.3649633252        0.1511729682
C            -0.0784574953        0.2644003762        0.3820050496
C            -0.0784574953        0.2355996238       -0.1179949504
C             0.0784574953        0.7355996238        0.6179949504
C             0.0784574953       -0.2355996238        0.1179949504
H            -0.0127081882        0.4244901251        0.3508909389
H            -0.0127081882        0.0755098749       -0.1491090611
H             0.0127081882        0.5755098749        0.6491090611
H             0.0127081882       -0.0755098749        0.1491090611
C            -0.0869984755        0.1895004562        0.4509635751
C            -0.0869984755        0.3104995438       -0.0490364249
C             0.0869984755        0.8104995438        0.5490364249
C             0.0869984755       -0.3104995438        0.0490364249
C            -0.1748713985        0.9827821116        0.4909659055
C            -0.1748713985       -0.4827821116       -0.0090340945
C             0.1748713985        0.0172178884        0.5090340945
C             0.1748713985        0.4827821116        0.0090340945
C            -0.2511892367        0.8560327970        0.4612564624
C            -0.2511892367       -0.3560327970       -0.0387435376
C             0.2511892367        0.1439672030        0.5387435376
C             0.2511892367        0.3560327970        0.0387435376
H            -0.0777788595        0.3759344171        0.2489908109
H            -0.0777788595        0.1240655829       -0.2510091891
H             0.0777788595        0.6240655829        0.7510091891
H             0.0777788595       -0.1240655829        0.2510091891
H            -0.2593951691        0.0803000853        0.0817249224
H            -0.2593951691        0.4196999147       -0.4182750776
H             0.2593951691        0.9196999147        0.9182750776
H             0.2593951691       -0.4196999147        0.4182750776
H            -0.1378433692        0.3238384837        0.1438116415
H            -0.1378433692        0.1761615163       -0.3561883585
H             0.1378433692        0.6761615163        0.8561883585
H             0.1378433692       -0.1761615163        0.3561883585
H            -0.4374690125        0.5658720875        0.2722511286
H            -0.4374690125       -0.0658720875       -0.2277488714
H             0.4374690125        0.4341279125        0.7277488714
H             0.4374690125        0.0658720875        0.2277488714
H            -0.4058194622        0.6923614858        0.1467298434
H            -0.4058194622       -0.1923614858       -0.3532701566
H             0.4058194622        0.3076385142        0.8532701566
H             0.4058194622        0.1923614858        0.3532701566
H            -0.0275990293        0.2892909147        0.4754621197
H            -0.0275990293        0.2107090853       -0.0245378803
H             0.0275990293        0.7107090853        0.5245378803
H             0.0275990293       -0.2107090853        0.0245378803
H            -0.1814137167        0.9233686470        0.5457174678
H            -0.1814137167       -0.4233686470        0.0457174678
H             0.1814137167        0.0766313530        0.4542825322
H             0.1814137167        0.4233686470       -0.0457174678
H            -0.3172963167        0.6984565636        0.4935311658
H            -0.3172963167       -0.1984565636       -0.0064688342
H             0.3172963167        0.3015434364        0.5064688342
H             0.3172963167        0.1984565636        0.0064688342
C            -0.4126668478        0.5691980448        0.3951452754
C            -0.4126668478       -0.0691980448       -0.1048547246
C             0.4126668478        0.4308019552        0.6048547246
C             0.4126668478        0.0691980448        0.1048547246
H             0.4913500390        0.6481571451        0.4098955659
H             0.4913500390       -0.1481571451       -0.0901044341
H            -0.4913500390        0.3518428549        0.5901044341
H            -0.4913500390        0.1481571451        0.0901044341
H            -0.4034703813        0.4975085096        0.4454803590
H            -0.4034703813        0.0024914904       -0.0545196410
H             0.4034703813        0.5024914904        0.5545196410
H             0.4034703813       -0.0024914904        0.0545196410
H            -0.4025681053        0.3842734235        0.3603715695
H            -0.4025681053        0.1157265765       -0.1396284305
H             0.4025681053        0.6157265765        0.6396284305
H             0.4025681053       -0.1157265765        0.1396284305



data_44_monomer_d1.283_E7.649
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 19.244928091999999
_cell_length_b 4.7920410249999996
_cell_length_c 10.779389119999999
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.5999680922        0.1354225402        0.3523292566
C             0.4000319078       -0.1354225402       -0.1476707434
C             0.0999680922       -0.1354225402        0.3523292566
C            -0.0999680922        0.1354225402       -0.1476707434
C             0.5465760512        0.0390551346        0.2799821930
C             0.4534239488       -0.0390551346       -0.2200178070
C             0.0465760512       -0.0390551346        0.2799821930
C            -0.0465760512        0.0390551346       -0.2200178070
C             0.4786208874        0.1554217601        0.2893791773
C             0.5213791126       -0.1554217601       -0.2106208227
C            -0.0213791126       -0.1554217601        0.2893791773
C             0.0213791126        0.1554217601       -0.2106208227
C             0.4652487678        0.3700899915        0.3804594592
C             0.5347512322       -0.3700899915       -0.1195405408
C            -0.0347512322       -0.3700899915        0.3804594592
C             0.0347512322        0.3700899915       -0.1195405408
C             0.5227501268        0.4679135453        0.4518851928
C             0.4772498732       -0.4679135453       -0.0481148072
C             0.0227501268       -0.4679135453        0.4518851928
C            -0.0227501268        0.4679135453       -0.0481148072
C             0.5879896296        0.3569415108        0.4371745581
C             0.4120103704       -0.3569415108       -0.0628254419
C             0.0879896296       -0.3569415108        0.4371745581
C            -0.0879896296        0.3569415108       -0.0628254419
C             0.4248498029        0.0643785210        0.2125328271
C             0.5751501971       -0.0643785210       -0.2874671729
C            -0.0751501971       -0.0643785210        0.2125328271
C             0.0751501971        0.0643785210       -0.2874671729
C             0.3973130955        0.4779389110        0.3952892322
C             0.6026869045       -0.4779389110       -0.1047107678
C            -0.1026869045       -0.4779389110        0.3952892322
C             0.1026869045        0.4779389110       -0.1047107678
C             0.3436953496        0.3872412703        0.3150847681
C             0.6563046504       -0.3872412703       -0.1849152319
C            -0.1563046504       -0.3872412703        0.3150847681
C             0.1563046504        0.3872412703       -0.1849152319
C             0.3582896655        0.1790181478        0.2213470407
C             0.6417103345       -0.1790181478       -0.2786529593
C            -0.1417103345       -0.1790181478        0.2213470407
C             0.1417103345        0.1790181478       -0.2786529593
C             0.3044123778        0.0942685789        0.1388170391
C             0.6955876222       -0.0942685789       -0.3611829609
C            -0.1955876222       -0.0942685789        0.1388170391
C             0.1955876222        0.0942685789       -0.3611829609
H             0.3166247365       -0.0627173710        0.0693824492
H             0.6833752635        0.0627173710       -0.4306175508
H            -0.1833752635        0.0627173710        0.0693824492
H             0.1833752635       -0.0627173710       -0.4306175508
C             0.2392419514        0.2076856821        0.1458971810
C             0.7607580486       -0.2076856821       -0.3541028190
C            -0.2607580486       -0.2076856821        0.1458971810
C             0.2607580486        0.2076856821       -0.3541028190
C             0.2242848785        0.4087506804        0.2385916432
C             0.7757151215       -0.4087506804       -0.2614083568
C            -0.2757151215       -0.4087506804        0.2385916432
C             0.2757151215        0.4087506804       -0.2614083568
C             0.2745523800        0.4948513373        0.3203142402
C             0.7254476200       -0.4948513373       -0.1796857598
C            -0.2254476200       -0.4948513373        0.3203142402
C             0.2254476200        0.4948513373       -0.1796857598
H             0.4351271002       -0.0976154832        0.1440592611
H             0.5648728998        0.0976154832       -0.3559407389
H            -0.0648728998        0.0976154832        0.1440592611
H             0.0648728998       -0.0976154832       -0.3559407389
H             0.6513890236        0.0421302936        0.3443468248
H             0.3486109764       -0.0421302936       -0.1556531752
H             0.1513890236       -0.0421302936        0.3443468248
H            -0.1513890236        0.0421302936       -0.1556531752
H             0.5549128179       -0.1294038485        0.2137014931
H             0.4450871821        0.1294038485       -0.2862985069
H             0.0549128179        0.1294038485        0.2137014931
H            -0.0549128179       -0.1294038485       -0.2862985069
H             0.5154597129       -0.3629433110        0.5177524513
H             0.4845402871        0.3629433110        0.0177524513
H             0.0154597129        0.3629433110        0.5177524513
H            -0.0154597129       -0.3629433110        0.0177524513
H             0.6309626141        0.4427854349        0.4907772857
H             0.3690373859       -0.4427854349       -0.0092227143
H             0.1309626141       -0.4427854349        0.4907772857
H            -0.1309626141        0.4427854349       -0.0092227143
H             0.1988340796        0.1448475002        0.0810598238
H             0.8011659204       -0.1448475002       -0.4189401762
H            -0.3011659204       -0.1448475002        0.0810598238
H             0.3011659204        0.1448475002       -0.4189401762
H             0.1723986348        0.4972690205        0.2442431863
H             0.8276013652       -0.4972690205       -0.2557568137
H            -0.3276013652       -0.4972690205        0.2442431863
H             0.3276013652        0.4972690205       -0.2557568137
H             0.2615405489       -0.3473623846        0.3889832620
H             0.7384594511        0.3473623846       -0.1110167380
H            -0.2384594511        0.3473623846        0.3889832620
H             0.2384594511       -0.3473623846       -0.1110167380
C             0.3833909160       -0.3116285559        0.4954114384
C             0.6166090840        0.3116285559       -0.0045885616
C            -0.1166090840        0.3116285559        0.4954114384
C             0.1166090840       -0.3116285559       -0.0045885616
H             0.4131099992       -0.3578997602        0.5795601722
H             0.5868900008        0.3578997602        0.0795601722
H            -0.0868900008        0.3578997602        0.5795601722
H             0.0868900008       -0.3578997602        0.0795601722
H             0.3286917454       -0.3065696336        0.5222784213
H             0.6713082546        0.3065696336        0.0222784213
H            -0.1713082546        0.3065696336        0.5222784213
H             0.1713082546       -0.3065696336        0.0222784213
H             0.3981270851       -0.0999714045        0.4661514523
H             0.6018729149        0.0999714045       -0.0338485477
H            -0.1018729149        0.0999714045        0.4661514523
H             0.1018729149       -0.0999714045       -0.0338485477



data_45_monomer_d1.312_E7.676
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 19.341170677219583
_cell_length_b 8.6659424079999994
_cell_length_c 8.2778374982955754
_cell_angle_alpha 90.
_cell_angle_beta 44.455519491168971
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.4632297590        0.2774717492        0.0872284968
C            -0.4632297590        0.2225282508       -0.4127715032
C             0.4632297590        0.7225282508        0.9127715032
C             0.4632297590       -0.2225282508        0.4127715032
C            -0.4312386865        0.1324105943        0.9947489199
C            -0.4312386865        0.3675894057        0.4947489199
C             0.4312386865        0.8675894057        0.0052510801
C             0.4312386865       -0.3675894057       -0.4947489199
C            -0.3445523366        0.1094552445        0.7555759053
C            -0.3445523366        0.3905447555        0.2555759053
C             0.3445523366        0.8905447555        0.2444240947
C             0.3445523366       -0.3905447555       -0.2555759053
C            -0.2879028864        0.2419851420        0.6089409966
C            -0.2879028864        0.2580148580        0.1089409966
C             0.2879028864        0.7580148580        0.3910590034
C             0.2879028864       -0.2580148580       -0.1089409966
C            -0.3235188957        0.3904102121        0.7150419547
C            -0.3235188957        0.1095897879        0.2150419547
C             0.3235188957        0.6095897879        0.2849580453
C             0.3235188957       -0.1095897879       -0.2150419547
C            -0.4083234805        0.4080734174        0.9447434178
C            -0.4083234805        0.0919265826        0.4447434178
C             0.4083234805        0.5919265826        0.0552565822
C             0.4083234805       -0.0919265826       -0.4447434178
C            -0.3153137952        0.9613962753        0.6606017070
C            -0.3153137952       -0.4613962753        0.1606017070
C             0.3153137952        0.0386037247        0.3393982930
C             0.3153137952        0.4613962753       -0.1606017070
C            -0.2021504316        0.2201847103        0.3714298076
C            -0.2021504316        0.2798152897       -0.1285701924
C             0.2021504316        0.7798152897        0.6285701924
C             0.2021504316       -0.2798152897        0.1285701924
C            -0.1757803705        0.0695185003        0.2772320463
C            -0.1757803705        0.4304814997       -0.2227679537
C             0.1757803705        0.9304814997        0.7227679537
C             0.1757803705       -0.4304814997        0.2227679537
C            -0.2338872889        0.9383646653        0.4241556247
C            -0.2338872889       -0.4383646653       -0.0758443753
C             0.2338872889        0.0616353347        0.5758443753
C             0.2338872889        0.4383646653        0.0758443753
C            -0.2087945169        0.7888659247        0.3237167639
C            -0.2087945169       -0.2888659247       -0.1762832361
C             0.2087945169        0.2111340753        0.6762832361
C             0.2087945169        0.2888659247        0.1762832361
H            -0.2545351124        0.6915801179        0.4366428629
H            -0.2545351124       -0.1915801179       -0.0633571371
H             0.2545351124        0.3084198821        0.5633571371
H             0.2545351124        0.1915801179        0.0633571371
C            -0.1309436836        0.7677506110        0.0903385535
C            -0.1309436836       -0.2677506110       -0.4096614465
C             0.1309436836        0.2322493890        0.9096614465
C             0.1309436836        0.2677506110        0.4096614465
C            -0.0733945615        0.8960976447        0.9456133530
C            -0.0733945615       -0.3960976447        0.4456133530
C             0.0733945615        0.1039023553        0.0543866470
C             0.0733945615        0.3960976447       -0.4456133530
C            -0.0947613207        0.0415858107        0.0364271432
C            -0.0947613207        0.4584141893       -0.4635728568
C             0.0947613207        0.9584141893        0.9635728568
C             0.0947613207       -0.4584141893        0.4635728568
H            -0.3587979310        0.8623153981        0.7721939890
H            -0.3587979310       -0.3623153981        0.2721939890
H             0.3587979310        0.1376846019        0.2278060110
H             0.3587979310        0.3623153981       -0.2721939890
H             0.4697842660        0.2929268142        0.2700640381
H             0.4697842660        0.2070731858       -0.2299359619
H            -0.4697842660        0.7070731858        0.7299359619
H            -0.4697842660       -0.2070731858        0.2299359619
H            -0.4725052492        0.0310960479        0.1018318400
H            -0.4725052492        0.4689039521       -0.3981681600
H             0.4725052492        0.9689039521        0.8981681600
H             0.4725052492       -0.4689039521        0.3981681600
H            -0.2824660476        0.4928500244        0.6121750106
H            -0.2824660476        0.0071499756        0.1121750106
H             0.2824660476        0.5071499756        0.3878249894
H             0.2824660476       -0.0071499756       -0.1121750106
H            -0.4335279601        0.5233104775        0.0184215073
H            -0.4335279601       -0.0233104775       -0.4815784927
H             0.4335279601        0.4766895225        0.9815784927
H             0.4335279601        0.0233104775        0.4815784927
H            -0.1140451113        0.6534115662        0.0154474055
H            -0.1140451113       -0.1534115662       -0.4845525945
H             0.1140451113        0.3465884338        0.9845525945
H             0.1140451113        0.1534115662        0.4845525945
H            -0.0117530928        0.8790927676        0.7606248792
H            -0.0117530928       -0.3790927676        0.2606248792
H             0.0117530928        0.1209072324        0.2393751208
H             0.0117530928        0.3790927676       -0.2606248792
H            -0.0495415960        0.1379009989        0.9213054225
H            -0.0495415960        0.3620990011        0.4213054225
H             0.0495415960        0.8620990011        0.0786945775
H             0.0495415960       -0.3620990011       -0.4213054225
C            -0.1399695945        0.3538261868        0.2129271895
C            -0.1399695945        0.1461738132       -0.2870728105
C             0.1399695945        0.6461738132        0.7870728105
C             0.1399695945       -0.1461738132        0.2870728105
H            -0.1589119991        0.4613789979        0.3052282390
H            -0.1589119991        0.0386210021       -0.1947717610
H             0.1589119991        0.5386210021        0.6947717610
H             0.1589119991       -0.0386210021        0.1947717610
H            -0.0614468730        0.3325218980        0.1061636560
H            -0.0614468730        0.1674781020       -0.3938363440
H             0.0614468730        0.6674781020        0.8938363440
H             0.0614468730       -0.1674781020        0.3938363440
H            -0.1479782907        0.3720442459        0.0954346565
H            -0.1479782907        0.1279557541       -0.4045653435
H             0.1479782907        0.6279557541        0.9045653435
H             0.1479782907       -0.1279557541        0.4045653435



data_46_monomer_d1.280_E7.784
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.4615407733070196
_cell_length_b 7.1484776910000001
_cell_length_c 16.628253061031675
_cell_angle_alpha 90.
_cell_angle_beta 97.779799141208244
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3040772076        0.8957633457        0.4289783343
C             0.3040772076       -0.3957633457       -0.0710216657
C            -0.3040772076        0.1042366543        0.5710216657
C            -0.3040772076        0.3957633457        0.0710216657
C             0.2284126171        0.9257283236        0.3518866936
C             0.2284126171       -0.4257283236       -0.1481133064
C            -0.2284126171        0.0742716764        0.6481133064
C            -0.2284126171        0.4257283236        0.1481133064
C             0.0628987236        0.8871100510        0.3313453558
C             0.0628987236       -0.3871100510       -0.1686546442
C            -0.0628987236        0.1128899490        0.6686546442
C            -0.0628987236        0.3871100510        0.1686546442
C            -0.0259259283        0.8135440455        0.3925044968
C            -0.0259259283       -0.3135440455       -0.1074955032
C             0.0259259283        0.1864559545        0.6074955032
C             0.0259259283        0.3135440455        0.1074955032
C             0.0578193093        0.7846371865        0.4719808753
C             0.0578193093       -0.2846371865       -0.0280191247
C            -0.0578193093        0.2153628135        0.5280191247
C            -0.0578193093        0.2846371865        0.0280191247
C             0.2174347172        0.8251437755        0.4896671175
C             0.2174347172       -0.3251437755       -0.0103328825
C            -0.2174347172        0.1748562245        0.5103328825
C            -0.2174347172        0.3251437755        0.0103328825
C            -0.0148765060        0.9196147247        0.2530497569
C            -0.0148765060       -0.4196147247       -0.2469502431
C             0.0148765060        0.0803852753        0.7469502431
C             0.0148765060        0.4196147247        0.2469502431
C            -0.1905036965        0.7738190869        0.3730640837
C            -0.1905036965       -0.2738190869       -0.1269359163
C             0.1905036965        0.2261809131        0.6269359163
C             0.1905036965        0.2738190869        0.1269359163
C            -0.2674932803        0.8078228170        0.2934416335
C            -0.2674932803       -0.3078228170       -0.2065583665
C             0.2674932803        0.1921771830        0.7065583665
C             0.2674932803        0.3078228170        0.2065583665
C            -0.1772014473        0.8822933279        0.2326513357
C            -0.1772014473       -0.3822933279       -0.2673486643
C             0.1772014473        0.1177066721        0.7673486643
C             0.1772014473        0.3822933279        0.2673486643
C            -0.2546512232        0.9117663615        0.1520773179
C            -0.2546512232       -0.4117663615       -0.3479226821
C             0.2546512232        0.0882336385        0.8479226821
C             0.2546512232        0.4117663615        0.3479226821
H            -0.1845692232        0.9685422039        0.1074166764
H            -0.1845692232       -0.4685422039       -0.3925833236
H             0.1845692232        0.0314577961        0.8925833236
H             0.1845692232        0.4685422039        0.3925833236
C            -0.4124530510        0.8684115381        0.1308857274
C            -0.4124530510       -0.3684115381       -0.3691142726
C             0.4124530510        0.1315884619        0.8691142726
C             0.4124530510        0.3684115381        0.3691142726
C             0.4977199345        0.7974217518        0.1902391347
C             0.4977199345       -0.2974217518       -0.3097608653
C            -0.4977199345        0.2025782482        0.8097608653
C            -0.4977199345        0.2974217518        0.3097608653
C            -0.4324015011        0.7688704235        0.2686115092
C            -0.4324015011       -0.2688704235       -0.2313884908
C             0.4324015011        0.2311295765        0.7313884908
C             0.4324015011        0.2688704235        0.2313884908
H             0.0527072866        0.9746006258        0.2069820805
H             0.0527072866       -0.4746006258       -0.2930179195
H            -0.0527072866        0.0253993742        0.7930179195
H            -0.0527072866        0.4746006258        0.2930179195
H             0.4303445206        0.9280732742        0.4438634980
H             0.4303445206       -0.4280732742       -0.0561365020
H            -0.4303445206        0.0719267258        0.5561365020
H            -0.4303445206        0.4280732742        0.0561365020
H             0.2938203694        0.9815815824        0.3051888955
H             0.2938203694       -0.4815815824       -0.1948111045
H            -0.2938203694        0.0184184176        0.6948111045
H            -0.2938203694        0.4815815824        0.1948111045
H            -0.0063921072        0.7332263972        0.5199037216
H            -0.0063921072       -0.2332263972        0.0199037216
H             0.0063921072        0.2667736028        0.4800962784
H             0.0063921072        0.2332263972       -0.0199037216
H             0.2774703742        0.8064685600        0.5512451716
H             0.2774703742       -0.3064685600        0.0512451716
H            -0.2774703742        0.1935314400        0.4487548284
H            -0.2774703742        0.3064685600       -0.0512451716
H            -0.4690062468        0.8873568691        0.0686476182
H            -0.4690062468       -0.3873568691       -0.4313523818
H             0.4690062468        0.1126431309        0.9313523818
H             0.4690062468        0.3873568691        0.4313523818
H             0.3716790182        0.7647872802        0.1740646534
H             0.3716790182       -0.2647872802       -0.3259353466
H            -0.3716790182        0.2352127198        0.8259353466
H            -0.3716790182        0.2647872802        0.3259353466
H             0.4947542038        0.7133986769        0.3119599092
H             0.4947542038       -0.2133986769       -0.1880400908
H            -0.4947542038        0.2866013231        0.6880400908
H            -0.4947542038        0.2133986769        0.1880400908
C            -0.2783910402        0.6951574560        0.4380507741
C            -0.2783910402       -0.1951574560       -0.0619492259
C             0.2783910402        0.3048425440        0.5619492259
C             0.2783910402        0.1951574560        0.0619492259
H            -0.2640006345        0.7848122341        0.4920938594
H            -0.2640006345       -0.2848122341       -0.0079061406
H             0.2640006345        0.2151877659        0.5079061406
H             0.2640006345        0.2848122341        0.0079061406
H            -0.4059763039        0.6798132030        0.4183577961
H            -0.4059763039       -0.1798132030       -0.0816422039
H             0.4059763039        0.3201867970        0.5816422039
H             0.4059763039        0.1798132030        0.0816422039
H            -0.2323378501        0.5564984421        0.4579183254
H            -0.2323378501       -0.0564984421       -0.0420816746
H             0.2323378501        0.4435015579        0.5420816746
H             0.2323378501        0.0564984421        0.0420816746



data_47_monomer_d1.309_E8.074
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 5.1531832928100876
_cell_length_b 9.8890641529999996
_cell_length_c 19.118180767418163
_cell_angle_alpha 90.
_cell_angle_beta 91.293561429555041
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0793657922        0.8176442207        0.2496040874
C             0.0793657922       -0.3176442207       -0.2503959126
C            -0.0793657922        0.1823557793        0.7503959126
C            -0.0793657922        0.3176442207        0.2503959126
C             0.0473505673        0.8601322232        0.3170085082
C             0.0473505673       -0.3601322232       -0.1829914918
C            -0.0473505673        0.1398677768        0.6829914918
C            -0.0473505673        0.3601322232        0.1829914918
C            -0.1528262134        0.8063622072        0.3590301585
C            -0.1528262134       -0.3063622072       -0.1409698415
C             0.1528262134        0.1936377928        0.6409698415
C             0.1528262134        0.3063622072        0.1409698415
C            -0.3205071463        0.7012113757        0.3307381704
C            -0.3205071463       -0.2012113757       -0.1692618296
C             0.3205071463        0.2987886243        0.6692618296
C             0.3205071463        0.2012113757        0.1692618296
C            -0.2843607223        0.6636300519        0.2595388320
C            -0.2843607223       -0.1636300519       -0.2404611680
C             0.2843607223        0.3363699481        0.7404611680
C             0.2843607223        0.1636300519        0.2404611680
C            -0.0918777390        0.7194706298        0.2204487956
C            -0.0918777390       -0.2194706298       -0.2795512044
C             0.0918777390        0.2805293702        0.7795512044
C             0.0918777390        0.2194706298        0.2795512044
C            -0.1874680716        0.8524887693        0.4271124080
C            -0.1874680716       -0.3524887693       -0.0728875920
C             0.1874680716        0.1475112307        0.5728875920
C             0.1874680716        0.3524887693        0.0728875920
C             0.4905864528        0.6414454273        0.3734294718
C             0.4905864528       -0.1414454273       -0.1265705282
C            -0.4905864528        0.3585545727        0.6265705282
C            -0.4905864528        0.1414454273        0.1265705282
C             0.4609156041        0.6889499460        0.4425888544
C             0.4609156041       -0.1889499460       -0.0574111456
C            -0.4609156041        0.3110500540        0.5574111456
C            -0.4609156041        0.1889499460        0.0574111456
C            -0.3786971775        0.7978019909        0.4692286088
C            -0.3786971775       -0.2978019909       -0.0307713912
C             0.3786971775        0.2021980091        0.5307713912
C             0.3786971775        0.2978019909        0.0307713912
C            -0.4186763659        0.8472322287        0.5380793143
C            -0.4186763659       -0.3472322287        0.0380793143
C             0.4186763659        0.1527677713        0.4619206857
C             0.4186763659        0.3472322287       -0.0380793143
H            -0.2993497680        0.9312899412        0.5567660337
H            -0.2993497680       -0.4312899412        0.0567660337
H             0.2993497680        0.0687100588        0.4432339663
H             0.2993497680        0.4312899412       -0.0567660337
C             0.3940959205        0.7929037630        0.5794318869
C             0.3940959205       -0.2929037630        0.0794318869
C            -0.3940959205        0.2070962370        0.4205681131
C            -0.3940959205        0.2929037630       -0.0794318869
C             0.2382817489        0.6845339196        0.5539186818
C             0.2382817489       -0.1845339196        0.0539186818
C            -0.2382817489        0.3154660804        0.4460813182
C            -0.2382817489        0.1845339196       -0.0539186818
C             0.2711867538        0.6343801125        0.4878021198
C             0.2711867538       -0.1343801125       -0.0121978802
C            -0.2711867538        0.3656198875        0.5121978802
C            -0.2711867538        0.1343801125        0.0121978802
H            -0.0623726025        0.9324018146        0.4479780399
H            -0.0623726025       -0.4324018146       -0.0520219601
H             0.0623726025        0.0675981854        0.5520219601
H             0.0623726025        0.4324018146        0.0520219601
H             0.2347013041        0.8589191386        0.2184006465
H             0.2347013041       -0.3589191386       -0.2815993535
H            -0.2347013041        0.1410808614        0.7815993535
H            -0.2347013041        0.3589191386        0.2815993535
H             0.1772116942        0.9353321487        0.3403146046
H             0.1772116942       -0.4353321487       -0.1596853954
H            -0.1772116942        0.0646678513        0.6596853954
H            -0.1772116942        0.4353321487        0.1596853954
H            -0.4118107809        0.5883509665        0.2356121014
H            -0.4118107809       -0.0883509665       -0.2643878986
H             0.4118107809        0.4116490335        0.7643878986
H             0.4118107809        0.0883509665        0.2643878986
H            -0.0707628840        0.6880640879        0.1663261382
H            -0.0707628840       -0.1880640879       -0.3336738618
H             0.0707628840        0.3119359121        0.8336738618
H             0.0707628840        0.1880640879        0.3336738618
H             0.3648579847        0.8325941100        0.6317691796
H             0.3648579847       -0.3325941100        0.1317691796
H            -0.3648579847        0.1674058900        0.3682308204
H            -0.3648579847        0.3325941100       -0.1317691796
H             0.0902097204        0.6415436043        0.5870058479
H             0.0902097204       -0.1415436043        0.0870058479
H            -0.0902097204        0.3584563957        0.4129941521
H            -0.0902097204        0.1415436043       -0.0870058479
H             0.1485400362        0.5520400320        0.4690443405
H             0.1485400362       -0.0520400320       -0.0309556595
H            -0.1485400362        0.4479599680        0.5309556595
H            -0.1485400362        0.0520400320        0.0309556595
C             0.3184564208        0.5293198713        0.3471238314
C             0.3184564208       -0.0293198713       -0.1528761686
C            -0.3184564208        0.4706801287        0.6528761686
C            -0.3184564208        0.0293198713        0.1528761686
H             0.1129398557        0.5571833377        0.3501164030
H             0.1129398557       -0.0571833377       -0.1498835970
H            -0.1129398557        0.4428166623        0.6498835970
H            -0.1129398557        0.0571833377        0.1498835970
H             0.3475954878        0.4374113742        0.3785589368
H             0.3475954878        0.0625886258       -0.1214410632
H            -0.3475954878        0.5625886258        0.6214410632
H            -0.3475954878       -0.0625886258        0.1214410632
H             0.3518921152        0.5019354442        0.2928275932
H             0.3518921152       -0.0019354442       -0.2071724068
H            -0.3518921152        0.4980645558        0.7071724068
H            -0.3518921152        0.0019354442        0.2071724068



data_48_monomer_d1.309_E8.121
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 12.548303559020084
_cell_length_b 8.4652848069999997
_cell_length_c 9.2175939935105529
_cell_angle_alpha 90.
_cell_angle_beta 95.656062640016131
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.1281294749        0.2656041574        0.1223554767
C            -0.1281294749        0.2343958426       -0.3776445233
C             0.1281294749        0.7343958426        0.8776445233
C             0.1281294749       -0.2343958426        0.3776445233
C            -0.2060745329        0.2775988477        0.0077159026
C            -0.2060745329        0.2224011523       -0.4922840974
C             0.2060745329        0.7224011523        0.9922840974
C             0.2060745329       -0.2224011523        0.4922840974
C            -0.2308817875        0.4255518114        0.9388839629
C            -0.2308817875        0.0744481886        0.4388839629
C             0.2308817875        0.5744481886        0.0611160371
C             0.2308817875       -0.0744481886       -0.4388839629
C            -0.1729447232        0.5649658758        0.9908202324
C            -0.1729447232       -0.0649658758        0.4908202324
C             0.1729447232        0.4350341242        0.0091797676
C             0.1729447232        0.0649658758       -0.4908202324
C            -0.0916466128        0.5461473110        0.1087714369
C            -0.0916466128       -0.0461473110       -0.3912285631
C             0.0916466128        0.4538526890        0.8912285631
C             0.0916466128        0.0461473110        0.3912285631
C            -0.0700223278        0.4018473460        0.1726834324
C            -0.0700223278        0.0981526540       -0.3273165676
C             0.0700223278        0.5981526540        0.8273165676
C             0.0700223278       -0.0981526540        0.3273165676
C            -0.3119830971        0.4389976178        0.8244498560
C            -0.3119830971        0.0610023822        0.3244498560
C             0.3119830971        0.5610023822        0.1755501440
C             0.3119830971       -0.0610023822       -0.3244498560
C            -0.1997694682        0.7142863735        0.9286112410
C            -0.1997694682       -0.2142863735        0.4286112410
C             0.1997694682        0.2857136265        0.0713887590
C             0.1997694682        0.2142863735       -0.4286112410
C            -0.2862020288        0.7268762643        0.8185829871
C            -0.2862020288       -0.2268762643        0.3185829871
C             0.2862020288        0.2731237357        0.1814170129
C             0.2862020288        0.2268762643       -0.3185829871
C            -0.3417092315        0.5857138843        0.7644380353
C            -0.3417092315       -0.0857138843        0.2644380353
C             0.3417092315        0.4142861157        0.2355619647
C             0.3417092315        0.0857138843       -0.2644380353
C            -0.4273017098        0.5984364255        0.6513515149
C            -0.4273017098       -0.0984364255        0.1513515149
C             0.4273017098        0.4015635745        0.3486484851
C             0.4273017098        0.0984364255       -0.1513515149
H            -0.4678527775        0.4904386080        0.6131413470
H            -0.4678527775        0.0095613920        0.1131413470
H             0.4678527775        0.5095613920        0.3868586530
H             0.4678527775       -0.0095613920       -0.1131413470
C            -0.4592919444        0.7422919286        0.5948678185
C            -0.4592919444       -0.2422919286        0.0948678185
C             0.4592919444        0.2577080714        0.4051321815
C             0.4592919444        0.2422919286       -0.0948678185
C            -0.4076267861        0.8817885232        0.6504308562
C            -0.4076267861       -0.3817885232        0.1504308562
C             0.4076267861        0.1182114768        0.3495691438
C             0.4076267861        0.3817885232       -0.1504308562
C            -0.3240905826        0.8740998549        0.7578363003
C            -0.3240905826       -0.3740998549        0.2578363003
C             0.3240905826        0.1259001451        0.2421636997
C             0.3240905826        0.3740998549       -0.2578363003
H            -0.3543821752        0.3334535409        0.7831009302
H            -0.3543821752        0.1665464591        0.2831009302
H             0.3543821752        0.6665464591        0.2168990698
H             0.3543821752       -0.1665464591       -0.2831009302
H            -0.1115056816        0.1524558912        0.1758007360
H            -0.1115056816        0.3475441088       -0.3241992640
H             0.1115056816        0.8475441088        0.8241992640
H             0.1115056816       -0.3475441088        0.3241992640
H            -0.2521293293        0.1741414116        0.9690537506
H            -0.2521293293        0.3258585884        0.4690537506
H             0.2521293293        0.8258585884        0.0309462494
H             0.2521293293       -0.3258585884       -0.4690537506
H            -0.0464220618        0.6486665549        0.1503013263
H            -0.0464220618       -0.1486665549       -0.3496986737
H             0.0464220618        0.3513334451        0.8496986737
H             0.0464220618        0.1486665549        0.3496986737
H            -0.0076119791        0.3917136620        0.2628262545
H            -0.0076119791        0.1082863380       -0.2371737455
H             0.0076119791        0.6082863380        0.7371737455
H             0.0076119791       -0.1082863380        0.2371737455
H             0.4755131494        0.7506086172        0.5079779225
H             0.4755131494       -0.2506086172        0.0079779225
H            -0.4755131494        0.2493913828        0.4920220775
H            -0.4755131494        0.2506086172       -0.0079779225
H            -0.4344390496        0.9960076610        0.6069223002
H            -0.4344390496       -0.4960076610        0.1069223002
H             0.4344390496        0.0039923390        0.3930776998
H             0.4344390496        0.4960076610       -0.1069223002
H            -0.2859788907        0.9834957016        0.7965421421
H            -0.2859788907       -0.4834957016        0.2965421421
H             0.2859788907        0.0165042984        0.2034578579
H             0.2859788907        0.4834957016       -0.2965421421
C            -0.1383646318        0.8574973834        0.9852444222
C            -0.1383646318       -0.3574973834        0.4852444222
C             0.1383646318        0.1425026166        0.0147555778
C             0.1383646318        0.3574973834       -0.4852444222
H            -0.0519848492        0.8341668568        0.9991820814
H            -0.0519848492       -0.3341668568        0.4991820814
H             0.0519848492        0.1658331432        0.0008179186
H             0.0519848492        0.3341668568       -0.4991820814
H            -0.1624652727        0.8930015399        0.0920167873
H            -0.1624652727       -0.3930015399       -0.4079832127
H             0.1624652727        0.1069984601        0.9079832127
H             0.1624652727        0.3930015399        0.4079832127
H            -0.1500861241        0.9587002887        0.9121714843
H            -0.1500861241       -0.4587002887        0.4121714843
H             0.1500861241        0.0412997113        0.0878285157
H             0.1500861241        0.4587002887       -0.4121714843



data_49_monomer_d1.309_E8.478
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.192802006439603
_cell_length_b 7.9284507690000003
_cell_length_c 15.030446668671114
_cell_angle_alpha 90.
_cell_angle_beta 93.524058920132262
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3254019942        0.8836657944        0.8962478504
C             0.3254019942       -0.3836657944        0.3962478504
C            -0.3254019942        0.1163342056        0.1037521496
C            -0.3254019942        0.3836657944       -0.3962478504
C             0.3699088015        0.8145204664        0.9774651544
C             0.3699088015       -0.3145204664        0.4774651544
C            -0.3699088015        0.1854795336        0.0225348456
C            -0.3699088015        0.3145204664       -0.4774651544
C             0.3182649341        0.6495975098        0.0003940840
C             0.3182649341       -0.1495975098       -0.4996059160
C            -0.3182649341        0.3504024902        0.9996059160
C            -0.3182649341        0.1495975098        0.4996059160
C             0.2172887019        0.5530299556        0.9364426441
C             0.2172887019       -0.0530299556        0.4364426441
C            -0.2172887019        0.4469700444        0.0635573559
C            -0.2172887019        0.0530299556       -0.4364426441
C             0.1705720458        0.6330741417        0.8535512031
C             0.1705720458       -0.1330741417        0.3535512031
C            -0.1705720458        0.3669258583        0.1464487969
C            -0.1705720458        0.1330741417       -0.3535512031
C             0.2236803911        0.7919752123        0.8337568548
C             0.2236803911       -0.2919752123        0.3337568548
C            -0.2236803911        0.2080247877        0.1662431452
C            -0.2236803911        0.2919752123       -0.3337568548
C             0.3623327295        0.5816252294        0.0840352797
C             0.3623327295       -0.0816252294       -0.4159647203
C            -0.3623327295        0.4183747706        0.9159647203
C            -0.3623327295        0.0816252294        0.4159647203
C             0.1689174394        0.3878246683        0.9583011598
C             0.1689174394        0.1121753317        0.4583011598
C            -0.1689174394        0.6121753317        0.0416988402
C            -0.1689174394       -0.1121753317       -0.4583011598
C             0.2185721961        0.3197816686        0.0427613842
C             0.2185721961        0.1802183314       -0.4572386158
C            -0.2185721961        0.6802183314        0.9572386158
C            -0.2185721961       -0.1802183314        0.4572386158
C             0.3146193593        0.4192518251        0.1071676263
C             0.3146193593        0.0807481749       -0.3928323737
C            -0.3146193593        0.5807481749        0.8928323737
C            -0.3146193593       -0.0807481749        0.3928323737
C             0.3602538114        0.3486041803        0.1922651452
C             0.3602538114        0.1513958197       -0.3077348548
C            -0.3602538114        0.6513958197        0.8077348548
C            -0.3602538114       -0.1513958197        0.3077348548
H             0.4344895710        0.4245589823        0.2396446142
H             0.4344895710        0.0754410177       -0.2603553858
H            -0.4344895710        0.5754410177        0.7603553858
H            -0.4344895710       -0.0754410177        0.2603553858
C             0.3156285912        0.1874709528        0.2132612980
C             0.3156285912        0.3125290472       -0.2867387020
C            -0.3156285912        0.8125290472        0.7867387020
C            -0.3156285912       -0.3125290472        0.2867387020
C             0.2244078048        0.0880125622        0.1496670256
C             0.2244078048        0.4119874378       -0.3503329744
C            -0.2244078048        0.9119874378        0.8503329744
C            -0.2244078048       -0.4119874378        0.3503329744
C             0.1768675703        0.1524716306        0.0674644458
C             0.1768675703        0.3475283694       -0.4325355542
C            -0.1768675703        0.8475283694        0.9325355542
C            -0.1768675703       -0.3475283694        0.4325355542
H             0.4355531444        0.6573666447        0.1319859140
H             0.4355531444       -0.1573666447       -0.3680140860
H            -0.4355531444        0.3426333553        0.8680140860
H            -0.4355531444        0.1573666447        0.3680140860
H             0.3661354799        0.0097595658        0.8795407236
H             0.3661354799        0.4902404342        0.3795407236
H            -0.3661354799        0.9902404342        0.1204592764
H            -0.3661354799       -0.4902404342       -0.3795407236
H             0.4448555792        0.8848832508        0.0267849100
H             0.4448555792       -0.3848832508       -0.4732150900
H            -0.4448555792        0.1151167492        0.9732150900
H            -0.4448555792        0.3848832508        0.4732150900
H             0.0892233089        0.5680945776        0.8051585272
H             0.0892233089       -0.0680945776        0.3051585272
H            -0.0892233089        0.4319054224        0.1948414728
H            -0.0892233089        0.0680945776       -0.3051585272
H             0.1866936207        0.8496703203        0.7699413786
H             0.1866936207       -0.3496703203        0.2699413786
H            -0.1866936207        0.1503296797        0.2300586214
H            -0.1866936207        0.3496703203       -0.2699413786
H             0.3505131420        0.1336739458        0.2782562464
H             0.3505131420        0.3663260542       -0.2217437536
H            -0.3505131420        0.8663260542        0.7217437536
H            -0.3505131420       -0.3663260542        0.2217437536
H             0.1930846619        0.9588520444        0.1661718265
H             0.1930846619       -0.4588520444       -0.3338281735
H            -0.1930846619        0.0411479556        0.8338281735
H            -0.1930846619        0.4588520444        0.3338281735
H             0.1077868671        0.0732798226        0.0197754499
H             0.1077868671        0.4267201774       -0.4802245501
H            -0.1077868671        0.9267201774        0.9802245501
H            -0.1077868671       -0.4267201774        0.4802245501
C             0.0642613486        0.2814328306        0.8946280680
C             0.0642613486        0.2185671694        0.3946280680
C            -0.0642613486        0.7185671694        0.1053719320
C            -0.0642613486       -0.2185671694       -0.3946280680
H             0.0288889064        0.3464673084        0.8324656184
H             0.0288889064        0.1535326916        0.3324656184
H            -0.0288889064        0.6535326916        0.1675343816
H            -0.0288889064       -0.1535326916       -0.3324656184
H             0.1273641651        0.1651059991        0.8768922541
H             0.1273641651        0.3348940009        0.3768922541
H            -0.1273641651        0.8348940009        0.1231077459
H            -0.1273641651       -0.3348940009       -0.3768922541
H            -0.0485559762        0.2436561130        0.9249184702
H            -0.0485559762        0.2563438870        0.4249184702
H             0.0485559762        0.7563438870        0.0750815298
H             0.0485559762       -0.2563438870       -0.4249184702



data_50_monomer_d1.285_E8.502
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 10.988103139
_cell_length_b 4.9281093379999996
_cell_length_c 18.333427901
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4720133398        0.1904820429        0.4696344792
C             0.5279866602        0.8095179571       -0.0303655208
C            -0.0279866602        0.3095179571        0.4696344792
C             0.0279866602       -0.3095179571       -0.0303655208
C             0.4974301912        0.2907360342        0.4016249152
C             0.5025698088        0.7092639658       -0.0983750848
C            -0.0025698088        0.2092639658        0.4016249152
C             0.0025698088       -0.2092639658       -0.0983750848
C             0.4368647848        0.1887452790        0.3386249168
C             0.5631352152        0.8112547210       -0.1613750832
C            -0.0631352152        0.3112547210        0.3386249168
C             0.0631352152       -0.3112547210       -0.1613750832
C             0.3482830550        0.9742279422        0.3466005018
C             0.6517169450        0.0257720578       -0.1533994982
C            -0.1517169450       -0.4742279422        0.3466005018
C             0.1517169450        0.4742279422       -0.1533994982
C             0.3254558013        0.8752856252        0.4185048142
C             0.6745441987        0.1247143748       -0.0814951858
C            -0.1745441987       -0.3752856252        0.4185048142
C             0.1745441987        0.3752856252       -0.0814951858
C             0.3848728958        0.9804265020        0.4780179055
C             0.6151271042        0.0195734980       -0.0219820945
C            -0.1151271042       -0.4804265020        0.4780179055
C             0.1151271042        0.4804265020       -0.0219820945
C             0.4615589489        0.2923659246        0.2693570374
C             0.5384410511        0.7076340754       -0.2306429626
C            -0.0384410511        0.2076340754        0.2693570374
C             0.0384410511       -0.2076340754       -0.2306429626
C             0.2874919173        0.8689522773        0.2846355801
C             0.7125080827        0.1310477227       -0.2153644199
C            -0.2125080827       -0.3689522773        0.2846355801
C             0.2125080827        0.3689522773       -0.2153644199
C             0.3128349615        0.9785009962        0.2149362711
C             0.6871650385        0.0214990038       -0.2850637289
C            -0.1871650385       -0.4785009962        0.2149362711
C             0.1871650385        0.4785009962       -0.2850637289
C             0.4016241487        0.1941532115        0.2077539317
C             0.5983758513        0.8058467885       -0.2922460683
C            -0.0983758513        0.3058467885        0.2077539317
C             0.0983758513       -0.3058467885       -0.2922460683
C             0.4262533220        0.3064256445        0.1376529948
C             0.5737466780        0.6935743555       -0.3623470052
C            -0.0737466780        0.1935743555        0.1376529948
C             0.0737466780       -0.1935743555       -0.3623470052
H             0.4934291868        0.4684239096        0.1339933670
H             0.5065708132        0.5315760904       -0.3660066330
H            -0.0065708132        0.0315760904        0.1339933670
H             0.0065708132       -0.0315760904       -0.3660066330
C             0.3670496882        0.2145188616        0.0768371008
C             0.6329503118        0.7854811384       -0.4231628992
C            -0.1329503118        0.2854811384        0.0768371008
C             0.1329503118       -0.2854811384       -0.4231628992
C             0.2808634272        1.0013062715        0.0830160106
C             0.7191365728       -0.0013062715       -0.4169839894
C            -0.2191365728       -0.5013062715        0.0830160106
C             0.2191365728        0.5013062715       -0.4169839894
C             0.2549465792        0.8873967228        0.1495198964
C             0.7450534208        0.1126032772       -0.3504801036
C            -0.2450534208       -0.3873967228        0.1495198964
C             0.2450534208        0.3873967228       -0.3504801036
H             0.5283347729        0.4538463648        0.2630540991
H             0.4716652271        0.5461536352       -0.2369459009
H             0.0283347729        0.0461536352        0.2630540991
H            -0.0283347729       -0.0461536352       -0.2369459009
H             0.5192052359        0.2687468994        0.5173686154
H             0.4807947641        0.7312531006        0.0173686154
H             0.0192052359        0.2312531006        0.5173686154
H            -0.0192052359       -0.2312531006        0.0173686154
H             0.5649330835        0.4501167524        0.3944433066
H             0.4350669165        0.5498832476       -0.1055566934
H             0.0649330835        0.0498832476        0.3944433066
H            -0.0649330835       -0.0498832476       -0.1055566934
H             0.2606863793        0.7106983292        0.4260352681
H             0.7393136207        0.2893016708       -0.0739647319
H            -0.2393136207       -0.2106983292        0.4260352681
H             0.2393136207        0.2106983292       -0.0739647319
H             0.3664769251        0.8999863771        0.5321876083
H             0.6335230749        0.1000136229        0.0321876083
H            -0.1335230749       -0.3999863771        0.5321876083
H             0.1335230749        0.3999863771        0.0321876083
H             0.3861618329        0.3026442089        0.0236520359
H             0.6138381671        0.6973557911       -0.4763479641
H            -0.1138381671        0.1973557911        0.0236520359
H             0.1138381671       -0.1973557911       -0.4763479641
H             0.2357165887        0.9249861322        0.0342909633
H             0.7642834113        0.0750138678       -0.4657090367
H            -0.2642834113       -0.4249861322        0.0342909633
H             0.2642834113        0.4249861322       -0.4657090367
H             0.1896266628        0.7219164425        0.1518590317
H             0.8103733372        0.2780835575       -0.3481409683
H            -0.3103733372       -0.2219164425        0.1518590317
H             0.3103733372        0.2219164425       -0.3481409683
C             0.1965959083        0.6446917772        0.2947788338
C             0.8034040917        0.3553082228       -0.2052211662
C            -0.3034040917       -0.1446917772        0.2947788338
C             0.3034040917        0.1446917772       -0.2052211662
H             0.1183166656        0.7098950598        0.3276027169
H             0.8816833344        0.2901049402       -0.1723972831
H            -0.3816833344       -0.2098950598        0.3276027169
H             0.3816833344        0.2098950598       -0.1723972831
H             0.1605131267        0.5671203889        0.2434686706
H             0.8394868733        0.4328796111       -0.2565313294
H            -0.3394868733       -0.0671203889        0.2434686706
H             0.3394868733        0.0671203889       -0.2565313294
H             0.2366826096        0.4715206312        0.3235936753
H             0.7633173904        0.5284793688       -0.1764063247
H            -0.2633173904        0.0284793688        0.3235936753
H             0.2633173904       -0.0284793688       -0.1764063247



data_51_monomer_d1.279_E8.694
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 4.8044583807765964
_cell_length_b 9.9726220659999996
_cell_length_c 23.637105456842455
_cell_angle_alpha 90.
_cell_angle_beta 118.30570211591673
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4498968920        0.3382726328        0.5240221048
C             0.4498968920        0.1617273672        0.0240221048
C            -0.4498968920        0.6617273672        0.4759778952
C            -0.4498968920       -0.1617273672       -0.0240221048
C             0.1874943931        0.3490095258        0.4650589653
C             0.1874943931        0.1509904742       -0.0349410347
C            -0.1874943931        0.6509904742        0.5349410347
C            -0.1874943931       -0.1509904742        0.0349410347
C             0.1445680412        0.2635287138        0.4132830172
C             0.1445680412        0.2364712862       -0.0867169828
C            -0.1445680412        0.7364712862        0.5867169828
C            -0.1445680412       -0.2364712862        0.0867169828
C             0.3821720885        0.1642303507        0.4231034946
C             0.3821720885        0.3357696493       -0.0768965054
C            -0.3821720885        0.8357696493        0.5768965054
C            -0.3821720885       -0.3357696493        0.0768965054
C            -0.3505618977        0.1559861311        0.4854782587
C            -0.3505618977        0.3440138689       -0.0145217413
C             0.3505618977        0.8440138689        0.5145217413
C             0.3505618977       -0.3440138689        0.0145217413
C            -0.3175987478        0.2399267974        0.5343261057
C            -0.3175987478        0.2600732026        0.0343261057
C             0.3175987478        0.7600732026        0.4656738943
C             0.3175987478       -0.2600732026       -0.0343261057
C            -0.1239097293        0.2737299849        0.3533416440
C            -0.1239097293        0.2262700151       -0.1466583560
C             0.1239097293        0.7262700151        0.6466583560
C             0.1239097293       -0.2262700151        0.1466583560
C             0.3459376096        0.0795999041        0.3719314281
C             0.3459376096        0.4204000959       -0.1280685719
C            -0.3459376096        0.9204000959        0.6280685719
C            -0.3459376096       -0.4204000959        0.1280685719
C             0.0736252598        0.0924526620        0.3113550580
C             0.0736252598        0.4075473380       -0.1886449420
C            -0.0736252598        0.9075473380        0.6886449420
C            -0.0736252598       -0.4075473380        0.1886449420
C            -0.1654665077        0.1907640655        0.3024474904
C            -0.1654665077        0.3092359345       -0.1975525096
C             0.1654665077        0.8092359345        0.6975525096
C             0.1654665077       -0.3092359345        0.1975525096
C            -0.4429888363        0.2010894784        0.2417409142
C            -0.4429888363        0.2989105216       -0.2582590858
C             0.4429888363        0.7989105216        0.7582590858
C             0.4429888363       -0.2989105216        0.2582590858
H             0.3758971729        0.2726001741        0.2371765297
H             0.3758971729        0.2273998259       -0.2628234703
H            -0.3758971729        0.7273998259        0.7628234703
H            -0.3758971729       -0.2273998259        0.2628234703
C            -0.4828039079        0.1223068072        0.1910014515
C            -0.4828039079        0.3776931928       -0.3089985485
C             0.4828039079        0.8776931928        0.8089985485
C             0.4828039079       -0.3776931928        0.3089985485
C            -0.2466228415        0.0277021911        0.1988286113
C            -0.2466228415        0.4722978089       -0.3011713887
C             0.2466228415        0.9722978089        0.8011713887
C             0.2466228415       -0.4722978089        0.3011713887
C             0.0194401184        0.0122846147        0.2570265144
C             0.0194401184        0.4877153853       -0.2429734856
C            -0.0194401184        0.9877153853        0.7429734856
C            -0.0194401184       -0.4877153853        0.2429734856
H            -0.3055391308        0.3471036752        0.3461346361
H            -0.3055391308        0.1528963248       -0.1538653639
H             0.3055391308        0.6528963248        0.6538653639
H             0.3055391308       -0.1528963248        0.1538653639
H             0.4818318376        0.4051525780        0.5629817273
H             0.4818318376        0.0948474220        0.0629817273
H            -0.4818318376        0.5948474220        0.4370182727
H            -0.4818318376       -0.0948474220       -0.0629817273
H             0.0056185771        0.4233154290        0.4565574597
H             0.0056185771        0.0766845710       -0.0434425403
H            -0.0056185771        0.5766845710        0.5434425403
H            -0.0056185771       -0.0766845710        0.0434425403
H            -0.1686858040        0.0818846734        0.4945209460
H            -0.1686858040        0.4181153266       -0.0054790540
H             0.1686858040        0.9181153266        0.5054790540
H             0.1686858040       -0.4181153266        0.0054790540
H            -0.1117207636        0.2306063346        0.5815400689
H            -0.1117207636        0.2693936654        0.0815400689
H             0.1117207636        0.7693936654        0.4184599311
H             0.1117207636       -0.2693936654       -0.0815400689
H             0.3034267110        0.1308416215        0.1449621125
H             0.3034267110        0.3691583785       -0.3550378875
H            -0.3034267110        0.8691583785        0.8550378875
H            -0.3034267110       -0.3691583785        0.3550378875
H            -0.2746640906        0.9656205973        0.1585296352
H            -0.2746640906       -0.4656205973       -0.3414703648
H             0.2746640906        0.0343794027        0.8414703648
H             0.2746640906        0.4656205973        0.3414703648
H             0.1917848497        0.9373653211        0.2611233115
H             0.1917848497       -0.4373653211       -0.2388766885
H            -0.1917848497        0.0626346789        0.7388766885
H            -0.1917848497        0.4373653211        0.2388766885
C            -0.4025685760        0.9777745370        0.3833650712
C            -0.4025685760       -0.4777745370       -0.1166349288
C             0.4025685760        0.0222254630        0.6166349288
C             0.4025685760        0.4777745370        0.1166349288
H            -0.3938782573        0.9006169013        0.4173294221
H            -0.3938782573       -0.4006169013       -0.0826705779
H             0.3938782573        0.0993830987        0.5826705779
H             0.3938782573        0.4006169013        0.0826705779
H            -0.4416162827        0.9268121448        0.3394065454
H            -0.4416162827       -0.4268121448       -0.1605934546
H             0.4416162827        0.0731878552        0.6605934546
H             0.4416162827        0.4268121448        0.1605934546
H            -0.1684131399        0.0246479129        0.4037829155
H            -0.1684131399        0.4753520871       -0.0962170845
H             0.1684131399        0.9753520871        0.5962170845
H             0.1684131399       -0.4753520871        0.0962170845



data_52_monomer_d1.288_E8.709
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 4.9605354000000004
_cell_length_b 18.198219065
_cell_length_c 10.969796298
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.9076274961        0.7187222903        0.1821452931
C            -0.4076274961        0.2812777097        0.6821452931
C             0.0923725039        0.2187222903        0.3178547069
C             0.4076274961       -0.2187222903       -0.1821452931
C             0.7792346746        0.6562988747        0.2205967278
C            -0.2792346746        0.3437011253        0.7205967278
C             0.2207653254        0.1562988747        0.2794032722
C             0.2792346746       -0.1562988747       -0.2205967278
C             0.8535947422        0.5860087127        0.1744738200
C            -0.3535947422        0.4139912873        0.6744738200
C             0.1464052578        0.0860087127        0.3255261800
C             0.3535947422       -0.0860087127       -0.1744738200
C             0.0674929068        0.5803746305        0.0856526480
C             0.4325070932        0.4196253695        0.5856526480
C             0.9325070932        0.0803746305        0.4143473520
C            -0.4325070932       -0.0803746305       -0.0856526480
C             0.1972402749        0.6469409806        0.0494314046
C             0.3027597251        0.3530590194        0.5494314046
C             0.8027597251        0.1469409806        0.4505685954
C            -0.3027597251       -0.1469409806       -0.0494314046
C             0.1206153631        0.7137132992        0.0962817684
C             0.3793846369        0.2862867008        0.5962817684
C             0.8793846369        0.2137132992        0.4037182316
C            -0.3793846369       -0.2137132992       -0.0962817684
C             0.7209179326        0.5226766664        0.2133911419
C            -0.2209179326        0.4773233336        0.7133911419
C             0.2790820674        0.0226766664        0.2866088581
C             0.2209179326       -0.0226766664       -0.2133911419
C             0.1407622091        0.5108818773        0.0378772729
C             0.3592377909        0.4891181227        0.5378772729
C             0.8592377909        0.0108818773        0.4621227271
C            -0.3592377909       -0.0108818773       -0.0378772729
C             0.9981965509        0.4474812086        0.0757616520
C            -0.4981965509        0.5525187914        0.5757616520
C             0.0018034491       -0.0525187914        0.4242383480
C             0.4981965509        0.0525187914       -0.0757616520
C             0.7867413134        0.4538665391        0.1662169740
C            -0.2867413134        0.5461334609        0.6662169740
C             0.2132586866       -0.0461334609        0.3337830260
C             0.2867413134        0.0461334609       -0.1662169740
C             0.6436885446        0.3898982972        0.2040795452
C            -0.1436885446        0.6101017028        0.7040795452
C             0.3563114554       -0.1101017028        0.2959204548
C             0.1436885446        0.1101017028       -0.2040795452
H             0.4879207731        0.3959745799        0.2733118400
H             0.0120792269        0.6040254201        0.7733118400
H             0.5120792269       -0.1040254201        0.2266881600
H            -0.0120792269        0.1040254201       -0.2733118400
C             0.6974678545        0.3226817850        0.1537953158
C            -0.1974678545        0.6773182150        0.6537953158
C             0.3025321455       -0.1773182150        0.3462046842
C             0.1974678545        0.1773182150       -0.1537953158
C             0.9028220119        0.3157947611        0.0644269110
C            -0.4028220119        0.6842052389        0.5644269110
C             0.0971779881       -0.1842052389        0.4355730890
C             0.4028220119        0.1842052389       -0.0644269110
C             0.0493062693        0.3758021489        0.0276958473
C             0.4506937307        0.6241978511        0.5276958473
C             0.9506937307       -0.1241978511        0.4723041527
C            -0.4506937307        0.1241978511       -0.0276958473
H             0.5611990173        0.5273644786        0.2810233214
H            -0.0611990173        0.4726355214        0.7810233214
H             0.4388009827        0.0273644786        0.2189766786
H             0.0611990173       -0.0273644786       -0.2810233214
H             0.8484849076        0.7722131915        0.2173915434
H            -0.3484849076        0.2277868085        0.7173915434
H             0.1515150924        0.2722131915        0.2826084566
H             0.3484849076       -0.2722131915       -0.2173915434
H             0.6162686352        0.6587846955        0.2868864272
H            -0.1162686352        0.3412153045        0.7868864272
H             0.3837313648        0.1587846955        0.2131135728
H             0.1162686352       -0.1587846955       -0.2868864272
H             0.3617610495        0.6448310389       -0.0159129771
H             0.1382389505        0.3551689611        0.4840870229
H             0.6382389505        0.1448310389        0.5159129771
H            -0.1382389505       -0.1448310389        0.0159129771
H             0.2256123811        0.7633002916        0.0675794074
H             0.2743876189        0.2366997084        0.5675794074
H             0.7743876189        0.2633002916        0.4324205926
H            -0.2743876189       -0.2633002916       -0.0675794074
H             0.5859829602        0.2743263215        0.1831041767
H            -0.0859829602        0.7256736785        0.6831041767
H             0.4140170398       -0.2256736785        0.3168958233
H             0.0859829602        0.2256736785       -0.1831041767
H             0.9463066764        0.2619087033        0.0261514871
H            -0.4463066764        0.7380912967        0.5261514871
H             0.0536933236       -0.2380912967        0.4738485129
H             0.4463066764        0.2380912967       -0.0261514871
H             0.2079294630        0.3684164365       -0.0397107984
H             0.2920705370        0.6315835635        0.4602892016
H             0.7920705370       -0.1315835635        0.5397107984
H            -0.2920705370        0.1315835635        0.0397107984
C             0.3659028127        0.5059807577       -0.0533981443
C             0.1340971873        0.4940192423        0.4466018557
C             0.6340971873        0.0059807577        0.5533981443
C            -0.1340971873       -0.0059807577        0.0533981443
H             0.5362118349        0.5409092053       -0.0274094240
H            -0.0362118349        0.4590907947        0.4725905760
H             0.4637881651        0.0409092053        0.5274094240
H             0.0362118349       -0.0409092053        0.0274094240
H             0.4452750170        0.4503557606       -0.0629474878
H             0.0547249830        0.5496442394        0.4370525122
H             0.5547249830       -0.0496442394        0.5629474878
H            -0.0547249830        0.0496442394        0.0629474878
H             0.3027494199        0.5240350103       -0.1446298749
H             0.1972505801        0.4759649897        0.3553701251
H             0.6972505801        0.0240350103        0.6446298749
H            -0.1972505801       -0.0240350103        0.1446298749



data_53_monomer_d1.306_E8.917
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 9.0507952255774491
_cell_length_b 8.5749672177093696
_cell_length_c 9.1305626990584994
_cell_angle_alpha 100.41116935597229
_cell_angle_beta 132.77584662952358
_cell_angle_gamma 70.205811016842219

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2756918373        0.3574982524       -0.1663790944
C             0.2756918373       -0.3574982524        0.1663790944
C            -0.2627430489        0.3885416259       -0.0060093328
C             0.2627430489       -0.3885416259        0.0060093328
C            -0.2476660955       -0.4556621211        0.0810748702
C             0.2476660955        0.4556621211       -0.0810748702
C            -0.2419162970       -0.3294604691        0.0009589595
C             0.2419162970        0.3294604691       -0.0009589595
C            -0.2552251897       -0.3676931923       -0.1656545052
C             0.2552251897        0.3676931923        0.1656545052
C            -0.2720576925        0.4815370640       -0.2470643091
C             0.2720576925       -0.4815370640        0.2470643091
C            -0.2416793429       -0.4223452654        0.2401637816
C             0.2416793429        0.4223452654       -0.2401637816
C            -0.2272963113       -0.1740164274        0.0852530080
C             0.2272963113        0.1740164274       -0.0852530080
C            -0.2372465686       -0.1382067047        0.2362884369
C             0.2372465686        0.1382067047       -0.2362884369
C            -0.2414482542       -0.2657526597        0.3165507600
C             0.2414482542        0.2657526597       -0.3165507600
C            -0.2513698894       -0.2279957531        0.4686751970
C             0.2513698894        0.2279957531       -0.4686751970
H            -0.2512013213       -0.3268005226       -0.4711500710
H             0.2512013213        0.3268005226        0.4711500710
C            -0.2653470890       -0.0711206511       -0.4658070106
C             0.2653470890        0.0711206511        0.4658070106
C            -0.2657622212        0.0556590152        0.4530878100
C             0.2657622212       -0.0556590152       -0.4530878100
C            -0.2495784737        0.0224227632        0.3110725691
C             0.2495784737       -0.0224227632       -0.3110725691
H            -0.2431395202        0.4814471811        0.3021134415
H             0.2431395202       -0.4814471811       -0.3021134415
H            -0.2904562121        0.2386896892       -0.2330694930
H             0.2904562121       -0.2386896892        0.2330694930
H            -0.2673507937        0.2953665774        0.0563360303
H             0.2673507937       -0.2953665774       -0.0563360303
H            -0.2535006957       -0.2744878125       -0.2301932822
H             0.2535006957        0.2744878125        0.2301932822
H            -0.2823006695        0.4561910252       -0.3745401604
H             0.2823006695       -0.4561910252        0.3745401604
H            -0.2785213230       -0.0425241529       -0.3533234337
H             0.2785213230        0.0425241529        0.3533234337
H            -0.2784743819        0.1803047628       -0.4957288275
H             0.2784743819       -0.1803047628        0.4957288275
H            -0.2504870141        0.1219876705        0.2515908368
H             0.2504870141       -0.1219876705       -0.2515908368
C            -0.2026745894       -0.0476589369        0.0144102914
C             0.2026745894        0.0476589369       -0.0144102914
H            -0.1180029113       -0.1077462301       -0.0364350282
H             0.1180029113        0.1077462301        0.0364350282
H            -0.1109570209        0.0285622563        0.1352480821
H             0.1109570209       -0.0285622563       -0.1352480821
H            -0.3554429072        0.0363079115       -0.1098106612
H             0.3554429072       -0.0363079115        0.1098106612



data_54_monomer_d1.290_E8.962
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 10.687618497777823
_cell_length_b 4.5765802180000001
_cell_length_c 24.935514070084508
_cell_angle_alpha 90.
_cell_angle_beta 125.84985513730294
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3466958186        0.9232028059        0.6927253433
C             0.3466958186       -0.4232028059        0.1927253433
C            -0.3466958186        0.0767971941        0.3072746567
C            -0.3466958186        0.4232028059       -0.1927253433
C             0.2512466283        0.7989745599        0.7061841078
C             0.2512466283       -0.2989745599        0.2061841078
C            -0.2512466283        0.2010254401        0.2938158922
C            -0.2512466283        0.2989745599       -0.2061841078
C             0.0924616596        0.8779967193        0.6694345122
C             0.0924616596       -0.3779967193        0.1694345122
C            -0.0924616596        0.1220032807        0.3305654878
C            -0.0924616596        0.3779967193       -0.1694345122
C             0.0307235161        0.0891473309        0.6166343046
C             0.0307235161        0.4108526691        0.1166343046
C            -0.0307235161        0.9108526691        0.3833656954
C            -0.0307235161       -0.4108526691       -0.1166343046
C             0.1337341097        0.2076484936        0.6034697137
C             0.1337341097        0.2923515064        0.1034697137
C            -0.1337341097        0.7923515064        0.3965302863
C            -0.1337341097       -0.2923515064       -0.1034697137
C             0.2868089166        0.1299248332        0.6407438976
C             0.2868089166        0.3700751668        0.1407438976
C            -0.2868089166        0.8700751668        0.3592561024
C            -0.2868089166       -0.3700751668       -0.1407438976
C            -0.0037090557        0.7568171767        0.6843025550
C            -0.0037090557       -0.2568171767        0.1843025550
C             0.0037090557        0.2431828233        0.3156974450
C             0.0037090557        0.2568171767       -0.1843025550
C            -0.1254740128        0.1777355937        0.5811811808
C            -0.1254740128        0.3222644063        0.0811811808
C             0.1254740128        0.8222644063        0.4188188192
C             0.1254740128       -0.3222644063       -0.0811811808
C            -0.2188711637        0.0648394607        0.5994331524
C            -0.2188711637        0.4351605393        0.0994331524
C             0.2188711637        0.9351605393        0.4005668476
C             0.2188711637       -0.4351605393       -0.0994331524
C            -0.1568704286        0.8468046818        0.6511229861
C            -0.1568704286       -0.3468046818        0.1511229861
C             0.1568704286        0.1531953182        0.3488770139
C             0.1568704286        0.3468046818       -0.1511229861
C            -0.2531066809        0.7251148423        0.6675349855
C            -0.2531066809       -0.2251148423        0.1675349855
C             0.2531066809        0.2748851577        0.3324650145
C             0.2531066809        0.2251148423       -0.1675349855
H            -0.2045042762        0.5573453261        0.7055558390
H            -0.2045042762       -0.0573453261        0.2055558390
H             0.2045042762        0.4426546739        0.2944441610
H             0.2045042762        0.0573453261       -0.2055558390
C            -0.4029770595        0.8144485801        0.6360584008
C            -0.4029770595       -0.3144485801        0.1360584008
C             0.4029770595        0.1855514199        0.3639415992
C             0.4029770595        0.3144485801       -0.1360584008
C            -0.4633241402        0.0340690291        0.5868022619
C            -0.4633241402        0.4659309709        0.0868022619
C             0.4633241402        0.9659309709        0.4131977381
C             0.4633241402       -0.4659309709       -0.0868022619
C            -0.3743719490        0.1546353582        0.5693885908
C            -0.3743719490        0.3453646418        0.0693885908
C             0.3743719490        0.8453646418        0.4306114092
C             0.3743719490       -0.3453646418       -0.0693885908
H             0.0418010242        0.5910916140        0.7228427772
H             0.0418010242       -0.0910916140        0.2228427772
H            -0.0418010242        0.4089083860        0.2771572228
H            -0.0418010242        0.0910916140       -0.2228427772
H             0.4681881568        0.8630536897        0.7217866351
H             0.4681881568       -0.3630536897        0.2217866351
H            -0.4681881568        0.1369463103        0.2782133649
H            -0.4681881568        0.3630536897       -0.2217866351
H             0.2945999257        0.6387342799        0.7456707757
H             0.2945999257       -0.1387342799        0.2456707757
H            -0.2945999257        0.3612657201        0.2543292243
H            -0.2945999257        0.1387342799       -0.2456707757
H             0.0916086422        0.3698476936        0.5646069103
H             0.0916086422        0.1301523064        0.0646069103
H            -0.0916086422        0.6301523064        0.4353930897
H            -0.0916086422       -0.1301523064       -0.0646069103
H             0.3642121265        0.2320227899        0.6313622885
H             0.3642121265        0.2679772101        0.1313622885
H            -0.3642121265        0.7679772101        0.3686377115
H            -0.3642121265       -0.2679772101       -0.1313622885
H            -0.4759526762        0.7152552246        0.6482740802
H            -0.4759526762       -0.2152552246        0.1482740802
H             0.4759526762        0.2847447754        0.3517259198
H             0.4759526762        0.2152552246       -0.1482740802
H             0.4176025776        0.1049196484        0.5617176672
H             0.4176025776        0.3950803516        0.0617176672
H            -0.4176025776        0.8950803516        0.4382823328
H            -0.4176025776       -0.3950803516       -0.0617176672
H            -0.4248594823        0.3218962117        0.5313798124
H            -0.4248594823        0.1781037883        0.0313798124
H             0.4248594823        0.6781037883        0.4686201876
H             0.4248594823       -0.1781037883       -0.0313798124
C            -0.1876308090        0.3891414930        0.5247664650
C            -0.1876308090        0.1108585070        0.0247664650
C             0.1876308090        0.6108585070        0.4752335350
C             0.1876308090       -0.1108585070       -0.0247664650
H            -0.1254413664        0.5981710724        0.5416027198
H            -0.1254413664       -0.0981710724        0.0416027198
H             0.1254413664        0.4018289276        0.4583972802
H             0.1254413664        0.0981710724       -0.0416027198
H            -0.3099883733        0.4358382604        0.4998294471
H            -0.3099883733        0.0641617396       -0.0001705529
H             0.3099883733        0.5641617396        0.5001705529
H             0.3099883733       -0.0641617396        0.0001705529
H            -0.1747588074        0.2999165945        0.4872784758
H            -0.1747588074        0.2000834055       -0.0127215242
H             0.1747588074        0.7000834055        0.5127215242
H             0.1747588074       -0.2000834055        0.0127215242



data_55_monomer_d1.307_E9.416
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.5568697414854
_cell_length_b 12.687107962000001
_cell_length_c 8.5573632309831229
_cell_angle_alpha 90.
_cell_angle_beta 138.49215400868962
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4877191671        0.3681668370        0.1928013151
C             0.4877191671        0.1318331630       -0.3071986849
C            -0.4877191671        0.6318331630        0.8071986849
C            -0.4877191671       -0.1318331630        0.3071986849
C             0.3357315269        0.3745993424        0.0058740308
C             0.3357315269        0.1254006576       -0.4941259692
C            -0.3357315269        0.6254006576        0.9941259692
C            -0.3357315269       -0.1254006576        0.4941259692
C             0.2594551598        0.3789156775        0.7696470176
C             0.2594551598        0.1210843225        0.2696470176
C            -0.2594551598        0.6210843225        0.2303529824
C            -0.2594551598       -0.1210843225       -0.2696470176
C             0.3444739120        0.3795944949        0.7272007423
C             0.3444739120        0.1204055051        0.2272007423
C            -0.3444739120        0.6204055051        0.2727992577
C            -0.3444739120       -0.1204055051       -0.2272007423
C            -0.4975466150        0.3723914427        0.9274534776
C            -0.4975466150        0.1276085573        0.4274534776
C             0.4975466150        0.6276085573        0.0725465224
C             0.4975466150       -0.1276085573       -0.4274534776
C            -0.4281373667        0.3664980424        0.1522500502
C            -0.4281373667        0.1335019576       -0.3477499498
C             0.4281373667        0.6335019576        0.8477499498
C             0.4281373667       -0.1335019576        0.3477499498
C             0.1042594320        0.3803456048        0.5791089077
C             0.1042594320        0.1196543952        0.0791089077
C            -0.1042594320        0.6196543952        0.4208910923
C            -0.1042594320       -0.1196543952       -0.0791089077
C             0.2706119994        0.3854183030        0.4939753813
C             0.2706119994        0.1145816970       -0.0060246187
C            -0.2706119994        0.6145816970        0.5060246187
C            -0.2706119994       -0.1145816970        0.0060246187
C             0.1134453355        0.3796314283        0.3030891078
C             0.1134453355        0.1203685717       -0.1969108922
C            -0.1134453355        0.6203685717        0.6969108922
C            -0.1134453355       -0.1203685717        0.1969108922
C             0.0293875578        0.3778808426        0.3473128726
C             0.0293875578        0.1221191574       -0.1526871274
C            -0.0293875578        0.6221191574        0.6526871274
C            -0.0293875578       -0.1221191574        0.1526871274
C            -0.1287257525        0.3714202508        0.1533437906
C            -0.1287257525        0.1285797492       -0.3466562094
C             0.1287257525        0.6285797492        0.8466562094
C             0.1287257525       -0.1285797492        0.3466562094
H            -0.1896722878        0.3714746234        0.1910079541
H            -0.1896722878        0.1285253766       -0.3089920459
H             0.1896722878        0.6285253766        0.8089920459
H             0.1896722878       -0.1285253766        0.3089920459
C            -0.2018056064        0.3635734811        0.9264416094
C            -0.2018056064        0.1364265189        0.4264416094
C             0.2018056064        0.6364265189        0.0735583906
C             0.2018056064       -0.1364265189       -0.4264416094
C            -0.1199120261        0.3640804046        0.8817725570
C            -0.1199120261        0.1359195954        0.3817725570
C             0.1199120261        0.6359195954        0.1182274430
C             0.1199120261       -0.1359195954       -0.3817725570
C             0.0321808777        0.3729644121        0.0637420885
C             0.0321808777        0.1270355879       -0.4362579115
C            -0.0321808777        0.6270355879        0.9362579115
C            -0.0321808777       -0.1270355879        0.4362579115
H             0.0405095713        0.3805102071        0.6118058903
H             0.0405095713        0.1194897929        0.1118058903
H            -0.0405095713        0.6194897929        0.3881941097
H            -0.0405095713       -0.1194897929       -0.1118058903
H            -0.4558854786        0.3629689651        0.3719360550
H            -0.4558854786        0.1370310349       -0.1280639450
H             0.4558854786        0.6370310349        0.6280639450
H             0.4558854786       -0.1370310349        0.1280639450
H             0.2694787590        0.3743135017        0.0336519266
H             0.2694787590        0.1256864983       -0.4663480734
H            -0.2694787590        0.6256864983        0.9663480734
H            -0.2694787590       -0.1256864983        0.4663480734
H            -0.4309965810        0.3705025046        0.9006386959
H            -0.4309965810        0.1294974954        0.4006386959
H             0.4309965810        0.6294974954        0.0993613041
H             0.4309965810       -0.1294974954       -0.4006386959
H            -0.3073323208        0.3607481432        0.3014009992
H            -0.3073323208        0.1392518568       -0.1985990008
H             0.3073323208        0.6392518568        0.6985990008
H             0.3073323208       -0.1392518568        0.1985990008
H            -0.3224146481        0.3559810861        0.7800770972
H            -0.3224146481        0.1440189139        0.2800770972
H             0.3224146481        0.6440189139        0.2199229028
H             0.3224146481       -0.1440189139       -0.2800770972
H            -0.1783108480        0.3577575037        0.7014776028
H            -0.1783108480        0.1422424963        0.2014776028
H             0.1783108480        0.6422424963        0.2985223972
H             0.1783108480       -0.1422424963       -0.2014776028
H             0.0920640555        0.3731569403        0.0244578796
H             0.0920640555        0.1268430597       -0.4755421204
H            -0.0920640555        0.6268430597        0.9755421204
H            -0.0920640555       -0.1268430597        0.4755421204
C             0.3573333648        0.3980280809        0.4479786306
C             0.3573333648        0.1019719191       -0.0520213694
C            -0.3573333648        0.6019719191        0.5520213694
C            -0.3573333648       -0.1019719191        0.0520213694
H             0.3776281023        0.3223330796        0.4134648033
H             0.3776281023        0.1776669204       -0.0865351967
H            -0.3776281023        0.6776669204        0.5865351967
H            -0.3776281023       -0.1776669204        0.0865351967
H             0.2977161018        0.4488673846        0.2949748623
H             0.2977161018        0.0511326154       -0.2050251377
H            -0.2977161018        0.5511326154        0.7050251377
H            -0.2977161018       -0.0511326154        0.2050251377
H             0.4652341047        0.4352605409        0.5972111774
H             0.4652341047        0.0647394591        0.0972111774
H            -0.4652341047        0.5647394591        0.4027888226
H            -0.4652341047       -0.0647394591       -0.0972111774



data_56_monomer_d1.299_E9.986
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 6.2176589743362793
_cell_length_b 9.3491168089999999
_cell_length_c 16.95561155696873
_cell_angle_alpha 90.
_cell_angle_beta 95.088209173127296
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3218866796        0.1999242729        0.6137333033
C             0.3218866796        0.3000757271        0.1137333033
C            -0.3218866796        0.8000757271        0.3862666967
C            -0.3218866796       -0.3000757271       -0.1137333033
C             0.4955160808        0.1477879454        0.5783626360
C             0.4955160808        0.3522120546        0.0783626360
C            -0.4955160808        0.8522120546        0.4216373640
C            -0.4955160808       -0.3522120546       -0.0783626360
C            -0.4479305080        0.2036340440        0.5049081949
C            -0.4479305080        0.2963659560        0.0049081949
C             0.4479305080        0.7963659560        0.4950918051
C             0.4479305080       -0.2963659560       -0.0049081949
C             0.4212304616        0.3152337858        0.4662110865
C             0.4212304616        0.1847662142       -0.0337889135
C            -0.4212304616        0.6847662142        0.5337889135
C            -0.4212304616       -0.1847662142        0.0337889135
C             0.2422579977        0.3660353360        0.5052056793
C             0.2422579977        0.1339646640        0.0052056793
C            -0.2422579977        0.6339646640        0.4947943207
C            -0.2422579977       -0.1339646640       -0.0052056793
C             0.1942884813        0.3106584997        0.5765594924
C             0.1942884813        0.1893415003        0.0765594924
C            -0.1942884813        0.6893415003        0.4234405076
C            -0.1942884813       -0.1893415003       -0.0765594924
C            -0.2692450855        0.1519073377        0.4694142223
C            -0.2692450855        0.3480926623       -0.0305857777
C             0.2692450855        0.8480926623        0.5305857777
C             0.2692450855       -0.3480926623        0.0305857777
C             0.4718885087        0.3703568846        0.3923680929
C             0.4718885087        0.1296431154       -0.1076319071
C            -0.4718885087        0.6296431154        0.6076319071
C            -0.4718885087       -0.1296431154        0.1076319071
C            -0.3506355026        0.3130883984        0.3561720701
C            -0.3506355026        0.1869116016       -0.1438279299
C             0.3506355026        0.6869116016        0.6438279299
C             0.3506355026       -0.1869116016        0.1438279299
C            -0.2185746923        0.2026894828        0.3960300609
C            -0.2185746923        0.2973105172       -0.1039699391
C             0.2185746923        0.7973105172        0.6039699391
C             0.2185746923       -0.2973105172        0.1039699391
C            -0.0397095091        0.1460635729        0.3591865477
C            -0.0397095091        0.3539364271       -0.1408134523
C             0.0397095091        0.8539364271        0.6408134523
C             0.0397095091       -0.3539364271        0.1408134523
H             0.0587109893        0.0645427378        0.3909461320
H             0.0587109893        0.4354572622       -0.1090538680
H            -0.0587109893        0.9354572622        0.6090538680
H            -0.0587109893       -0.4354572622        0.1090538680
C             0.0083269903        0.1922896165        0.2861690627
C             0.0083269903        0.3077103835       -0.2138309373
C            -0.0083269903        0.8077103835        0.7138309373
C            -0.0083269903       -0.3077103835        0.2138309373
C            -0.1207502244        0.2999312814        0.2465807570
C            -0.1207502244        0.2000687186       -0.2534192430
C             0.1207502244        0.7000687186        0.7534192430
C             0.1207502244       -0.2000687186        0.2534192430
C            -0.2923576197        0.3586183075        0.2806108326
C            -0.2923576197        0.1413816925       -0.2193891674
C             0.2923576197        0.6413816925        0.7193891674
C             0.2923576197       -0.1413816925        0.2193891674
H            -0.1697940805        0.0684097396        0.4988594522
H            -0.1697940805        0.4315902604       -0.0011405478
H             0.1697940805        0.9315902604        0.5011405478
H             0.1697940805       -0.4315902604        0.0011405478
H             0.2817091491        0.1559629491        0.6700390777
H             0.2817091491        0.3440370509        0.1700390777
H            -0.2817091491        0.8440370509        0.3299609223
H            -0.2817091491       -0.3440370509       -0.1700390777
H            -0.4069407115        0.0612454518        0.6056010098
H            -0.4069407115        0.4387545482        0.1056010098
H             0.4069407115        0.9387545482        0.3943989902
H             0.4069407115       -0.4387545482       -0.1056010098
H             0.1414700893        0.4502350450        0.4775101357
H             0.1414700893        0.0497649550       -0.0224898643
H            -0.1414700893        0.5497649550        0.5224898643
H            -0.1414700893       -0.0497649550        0.0224898643
H             0.0567438504        0.3520250144        0.6049127936
H             0.0567438504        0.1479749856        0.1049127936
H            -0.0567438504        0.6479749856        0.3950872064
H            -0.0567438504       -0.1479749856       -0.1049127936
H             0.1447999327        0.1475391453        0.2585415503
H             0.1447999327        0.3524608547       -0.2414584497
H            -0.1447999327        0.8524608547        0.7414584497
H            -0.1447999327       -0.3524608547        0.2414584497
H            -0.0832434324        0.3364577088        0.1884556840
H            -0.0832434324        0.1635422912       -0.3115443160
H             0.0832434324        0.6635422912        0.8115443160
H             0.0832434324       -0.1635422912        0.3115443160
H            -0.3874731202        0.4410607179        0.2486495519
H            -0.3874731202        0.0589392821       -0.2513504481
H             0.3874731202        0.5589392821        0.7513504481
H             0.3874731202       -0.0589392821        0.2513504481
C             0.3354134496        0.4883755971        0.3545541908
C             0.3354134496        0.0116244029       -0.1454458092
C            -0.3354134496        0.5116244029        0.6454458092
C            -0.3354134496       -0.0116244029        0.1454458092
H             0.3968911355        0.5309707203        0.3010268188
H             0.3968911355       -0.0309707203       -0.1989731812
H            -0.3968911355        0.4690292797        0.6989731812
H            -0.3968911355        0.0309707203        0.1989731812
H             0.1694585667        0.4520319423        0.3383310802
H             0.1694585667        0.0479680577       -0.1616689198
H            -0.1694585667        0.5479680577        0.6616689198
H            -0.1694585667       -0.0479680577        0.1616689198
H             0.3270638150        0.5788581454        0.3953184692
H             0.3270638150       -0.0788581454       -0.1046815308
H            -0.3270638150        0.4211418546        0.6046815308
H            -0.3270638150        0.0788581454        0.1046815308



data_57_monomer_d1.296_E11.681
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 17.595189261862441
_cell_length_b 4.8051236270000004
_cell_length_c 19.280245634656904
_cell_angle_alpha 90.
_cell_angle_beta 142.8609242184975
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2818879725        0.4341586088        0.1154472435
C            -0.2818879725        0.0658413912       -0.3845527565
C             0.2818879725        0.5658413912        0.8845527565
C             0.2818879725       -0.0658413912        0.3845527565
C            -0.2076281285        0.3272339893        0.2210260432
C            -0.2076281285        0.1727660107       -0.2789739568
C             0.2076281285        0.6727660107        0.7789739568
C             0.2076281285       -0.1727660107        0.2789739568
C            -0.2178380400        0.4248634388        0.2830712399
C            -0.2178380400        0.0751365612       -0.2169287601
C             0.2178380400        0.5751365612        0.7169287601
C             0.2178380400       -0.0751365612        0.2169287601
C            -0.3087360137        0.6385973019        0.2334448680
C            -0.3087360137       -0.1385973019       -0.2665551320
C             0.3087360137        0.3614026981        0.7665551320
C             0.3087360137        0.1385973019        0.2665551320
C            -0.3807723505        0.7499432531        0.1251722773
C            -0.3807723505       -0.2499432531       -0.3748277227
C             0.3807723505        0.2500567469        0.8748277227
C             0.3807723505        0.2499432531        0.3748277227
C            -0.3680949609        0.6505727170        0.0681035091
C            -0.3680949609       -0.1505727170       -0.4318964909
C             0.3680949609        0.3494272830        0.9318964909
C             0.3680949609        0.1505727170        0.4318964909
C            -0.1429422020        0.3149522075        0.3902511729
C            -0.1429422020        0.1850477925       -0.1097488271
C             0.1429422020        0.6850477925        0.6097488271
C             0.1429422020       -0.1850477925        0.1097488271
C            -0.3244010324        0.7291838296        0.2914371629
C            -0.3244010324       -0.2291838296       -0.2085628371
C             0.3244010324        0.2708161704        0.7085628371
C             0.3244010324        0.2291838296        0.2085628371
C            -0.2471888932        0.6153877556        0.4003015681
C            -0.2471888932       -0.1153877556       -0.0996984319
C             0.2471888932        0.3846122444        0.5996984319
C             0.2471888932        0.1153877556        0.0996984319
C            -0.1547212926        0.4050828581        0.4500897229
C            -0.1547212926        0.0949171419       -0.0499102771
C             0.1547212926        0.5949171419        0.5499102771
C             0.1547212926       -0.0949171419        0.0499102771
C            -0.0767886093        0.2911373000        0.5597364574
C            -0.0767886093        0.2088627000        0.0597364574
C             0.0767886093        0.7088627000        0.4402635426
C             0.0767886093       -0.2088627000       -0.0597364574
H            -0.0079773560        0.1340850597        0.5950257835
H            -0.0079773560        0.3659149403        0.0950257835
H             0.0079773560        0.8659149403        0.4049742165
H             0.0079773560       -0.3659149403       -0.0950257835
C            -0.0870028873        0.3771214567        0.6197071177
C            -0.0870028873        0.1228785433        0.1197071177
C             0.0870028873        0.6228785433        0.3802928823
C             0.0870028873       -0.1228785433       -0.1197071177
C            -0.1767909753        0.5836770599        0.5720159507
C            -0.1767909753       -0.0836770599        0.0720159507
C             0.1767909753        0.4163229401        0.4279840493
C             0.1767909753        0.0836770599       -0.0720159507
C            -0.2538801613        0.6983181010        0.4664732756
C            -0.2538801613       -0.1983181010       -0.0335267244
C             0.2538801613        0.3016818990        0.5335267244
C             0.2538801613        0.1983181010        0.0335267244
H            -0.0739464564        0.1550264178        0.4279401505
H            -0.0739464564        0.3449735822       -0.0720598495
H             0.0739464564        0.8449735822        0.5720598495
H             0.0739464564       -0.3449735822        0.0720598495
H            -0.2743635226        0.3537885498        0.0682961163
H            -0.2743635226        0.1462114502       -0.4317038837
H             0.2743635226        0.6462114502        0.9317038837
H             0.2743635226       -0.1462114502        0.4317038837
H            -0.1397162329        0.1633665570        0.2593078331
H            -0.1397162329        0.3366334430       -0.2406921669
H             0.1397162329        0.8366334430        0.7406921669
H             0.1397162329       -0.3366334430        0.2406921669
H            -0.4478403255        0.9154082399        0.0866936203
H            -0.4478403255       -0.4154082399       -0.4133063797
H             0.4478403255        0.0845917601        0.9133063797
H             0.4478403255        0.4154082399        0.4133063797
H            -0.4255754896        0.7361580135        0.9847132254
H            -0.4255754896       -0.2361580135        0.4847132254
H             0.4255754896        0.2638419865        0.0152867746
H             0.4255754896        0.2361580135       -0.4847132254
H            -0.0269375837        0.2889903225        0.7035197423
H            -0.0269375837        0.2110096775        0.2035197423
H             0.0269375837        0.7110096775        0.2964802577
H             0.0269375837       -0.2110096775       -0.2035197423
H            -0.1844800787        0.6537815741        0.6199095969
H            -0.1844800787       -0.1537815741        0.1199095969
H             0.1844800787        0.3462184259        0.3800904031
H             0.1844800787        0.1537815741       -0.1199095969
H            -0.3201801334        0.8591859799        0.4336590037
H            -0.3201801334       -0.3591859799       -0.0663409963
H             0.3201801334        0.1408140201        0.5663409963
H             0.3201801334        0.3591859799        0.0663409963
C            -0.4239151832        0.9426447869        0.2348645109
C            -0.4239151832       -0.4426447869       -0.2651354891
C             0.4239151832        0.0573552131        0.7651354891
C             0.4239151832        0.4426447869        0.2651354891
H             0.4834749359        0.8763898130        0.1482197004
H             0.4834749359       -0.3763898130       -0.3517802996
H            -0.4834749359        0.1236101870        0.8517802996
H            -0.4834749359        0.3763898130        0.3517802996
H            -0.4344196717        0.9824244349        0.2826382876
H            -0.4344196717       -0.4824244349       -0.2173617124
H             0.4344196717        0.0175755651        0.7173617124
H             0.4344196717        0.4824244349        0.2173617124
H            -0.4024111540        0.1430248706        0.2257253775
H            -0.4024111540        0.3569751294       -0.2742746225
H             0.4024111540        0.8569751294        0.7742746225
H             0.4024111540       -0.3569751294        0.2742746225

