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

# DFT-optimized CIFs from the 9MA photodimer crystal structure prediction.  
# The crystal structures 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 relative energy (e.g. E1.147 -> +1.147 kJ/mol).
# The energies are at the B86bPBE-XDM + intramolecular SCS-MP2D level and are computed
# relative to the lowest-energy monomer crystal structure according to
# E = E(photodimer) - 2*E(monomer).


data_01_photodimer_SGD_d1.357_E-0.138
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 19.413897775118674
_cell_length_b 13.308351947
_cell_length_c 8.0245200786714097
_cell_angle_alpha 90.
_cell_angle_beta 65.05302845004914
_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            -0.4030266432        0.6310319390        0.7685965754
C            -0.4030266432       -0.1310319390        0.2685965754
C             0.4030266432        0.3689680610        0.2314034246
C             0.4030266432        0.1310319390       -0.2685965754
C            -0.4462522848        0.6066041637        0.9525761104
C            -0.4462522848       -0.1066041637        0.4525761104
C             0.4462522848        0.3933958363        0.0474238896
C             0.4462522848        0.1066041637       -0.4525761104
C            -0.4173579539        0.5404871944        0.0415385847
C            -0.4173579539       -0.0404871944       -0.4584614153
C             0.4173579539        0.4595128056        0.9584614153
C             0.4173579539        0.0404871944        0.4584614153
C            -0.3452979123        0.4989041277        0.9466292207
C            -0.3452979123        0.0010958723        0.4466292207
C             0.3452979123        0.5010958723        0.0533707793
C             0.3452979123       -0.0010958723       -0.4466292207
C            -0.4008755862        0.4206531885        0.4616288720
C            -0.4008755862        0.0793468115       -0.0383711280
C             0.4008755862        0.5793468115        0.5383711280
C             0.4008755862       -0.0793468115        0.0383711280
C            -0.4451404829        0.3386578609        0.5548782241
C            -0.4451404829        0.1613421391        0.0548782241
C             0.4451404829        0.6613421391        0.4451217759
C             0.4451404829       -0.1613421391       -0.0548782241
C            -0.4155345486        0.2686611617        0.6358761787
C            -0.4155345486        0.2313388383        0.1358761787
C             0.4155345486        0.7313388383        0.3641238213
C             0.4155345486       -0.2313388383       -0.1358761787
C            -0.3430651084        0.2820945413        0.6289785610
C            -0.3430651084        0.2179054587        0.1289785610
C             0.3430651084        0.7179054587        0.3710214390
C             0.3430651084       -0.2179054587       -0.1289785610
C            -0.2799583606        0.6144268209        0.4720725370
C            -0.2799583606       -0.1144268209       -0.0279274630
C             0.2799583606        0.3855731791        0.5279274630
C             0.2799583606        0.1144268209        0.0279274630
C            -0.2768798928        0.5181225738        0.3438626307
C            -0.2768798928       -0.0181225738       -0.1561373693
C             0.2768798928        0.4818774262        0.6561373693
C             0.2768798928        0.0181225738        0.1561373693
C            -0.3307975165        0.5901908047        0.6724287185
C            -0.3307975165       -0.0901908047        0.1724287185
C             0.3307975165        0.4098091953        0.3275712815
C             0.3307975165        0.0901908047       -0.1724287185
C            -0.3019345097        0.5233323455        0.7626917849
C            -0.3019345097       -0.0233323455        0.2626917849
C             0.3019345097        0.4766676545        0.2373082151
C             0.3019345097        0.0233323455       -0.2626917849
C            -0.3277749445        0.4331754399        0.4503812807
C            -0.3277749445        0.0668245601       -0.0496187193
C             0.3277749445        0.5668245601        0.5496187193
C             0.3277749445       -0.0668245601        0.0496187193
C            -0.2010928562        0.6354572783        0.4620160817
C            -0.2010928562       -0.1354572783       -0.0379839183
C             0.2010928562        0.3645427217        0.5379839183
C             0.2010928562        0.1354572783        0.0379839183
C            -0.3098514623        0.7017218967        0.3986119426
C            -0.3098514623       -0.2017218967       -0.1013880574
C             0.3098514623        0.2982781033        0.6013880574
C             0.3098514623        0.2017218967        0.1013880574
H            -0.4256945023        0.6835949721        0.7005324128
H            -0.4256945023       -0.1835949721        0.2005324128
H             0.4256945023        0.3164050279        0.2994675872
H             0.4256945023        0.1835949721       -0.2005324128
H             0.4973239105        0.6384237482        0.0268553051
H             0.4973239105       -0.1384237482       -0.4731446949
H            -0.4973239105        0.3615762518        0.9731446949
H            -0.4973239105        0.1384237482        0.4731446949
H            -0.4519735489        0.5207442178        0.1842347788
H            -0.4519735489       -0.0207442178       -0.3157652212
H             0.4519735489        0.4792557822        0.8157652212
H             0.4519735489        0.0207442178        0.3157652212
H            -0.3224927411        0.4464288157        0.0148981015
H            -0.3224927411        0.0535711843       -0.4851018985
H             0.3224927411        0.5535711843        0.9851018985
H             0.3224927411       -0.0535711843        0.4851018985
H            -0.4229264823        0.4754651409        0.3957108086
H            -0.4229264823        0.0245348591       -0.1042891914
H             0.4229264823        0.5245348591        0.6042891914
H             0.4229264823       -0.0245348591        0.1042891914
H             0.4979532716        0.3288052631        0.5621988705
H             0.4979532716        0.1711947369        0.0621988705
H            -0.4979532716        0.6711947369        0.4378011295
H            -0.4979532716       -0.1711947369       -0.0621988705
H            -0.4485335475        0.2030852010        0.7054892193
H            -0.4485335475        0.2969147990        0.2054892193
H             0.4485335475        0.7969147990        0.2945107807
H             0.4485335475       -0.2969147990       -0.2054892193
H            -0.3218337759        0.2276951489        0.6970598997
H            -0.3218337759        0.2723048511        0.1970598997
H             0.3218337759        0.7723048511        0.3029401003
H             0.3218337759       -0.2723048511       -0.1970598997
H            -0.2977090867        0.5469757285        0.2455960162
H            -0.2977090867       -0.0469757285       -0.2544039838
H             0.2977090867        0.4530242715        0.7544039838
H             0.2977090867        0.0469757285        0.2544039838
H            -0.3656054797        0.6834023016        0.4030600749
H            -0.3656054797       -0.1834023016       -0.0969399251
H             0.3656054797        0.3165976984        0.5969399251
H             0.3656054797        0.1834023016        0.0969399251
H            -0.2717810530        0.7165775976        0.2545652132
H            -0.2717810530       -0.2165775976       -0.2454347868
H             0.2717810530        0.2834224024        0.7454347868
H             0.2717810530        0.2165775976        0.2454347868
H            -0.3156335408        0.7712982248        0.4766482207
H            -0.3156335408       -0.2712982248       -0.0233517793
H             0.3156335408        0.2287017752        0.5233517793
H             0.3156335408        0.2712982248        0.0233517793
C            -0.2231373643        0.4818719145        0.6561855039
C            -0.2231373643        0.0181280855        0.1561855039
C             0.2231373643        0.5181280855        0.3438144961
C             0.2231373643       -0.0181280855       -0.1561855039
C            -0.2200647252        0.3855654551        0.5279852010
C            -0.2200647252        0.1144345449        0.0279852010
C             0.2200647252        0.6144345449        0.4720147990
C             0.2200647252       -0.1144345449       -0.0279852010
C            -0.1692220104        0.4097978649        0.3276314404
C            -0.1692220104        0.0902021351       -0.1723685596
C             0.1692220104        0.5902021351        0.6723685596
C             0.1692220104       -0.0902021351        0.1723685596
C            -0.0969930470        0.3689549954        0.2314732876
C            -0.0969930470        0.1310450046       -0.2685267124
C             0.0969930470        0.6310450046        0.7685267124
C             0.0969930470       -0.1310450046        0.2685267124
C            -0.0537617333        0.3933901342        0.0475002523
C            -0.0537617333        0.1066098658       -0.4524997477
C             0.0537617333        0.6066098658        0.9524997477
C             0.0537617333       -0.1066098658        0.4524997477
C            -0.0826503245        0.4595134138        0.9585347567
C            -0.0826503245        0.0404865862        0.4585347567
C             0.0826503245        0.5404865862        0.0414652433
C             0.0826503245       -0.0404865862       -0.4585347567
C            -0.1547119513        0.5010937780        0.0534328652
C            -0.1547119513       -0.0010937780       -0.4465671348
C             0.1547119513        0.4989062220        0.9465671348
C             0.1547119513        0.0010937780        0.4465671348
C            -0.1980813858        0.4766602343        0.2373652220
C            -0.1980813858        0.0233397657       -0.2626347780
C             0.1980813858        0.5233397657        0.7626347780
C             0.1980813858       -0.0233397657        0.2626347780
C            -0.1569452031        0.7178802400        0.3710030283
C            -0.1569452031       -0.2178802400       -0.1289969717
C             0.1569452031        0.2821197600        0.6289969717
C             0.1569452031        0.2178802400        0.1289969717
C            -0.0844674506        0.7313003271        0.3640628622
C            -0.0844674506       -0.2313003271       -0.1359371378
C             0.0844674506        0.2686996729        0.6359371378
C             0.0844674506        0.2313003271        0.1359371378
C            -0.0548671291        0.6613133483        0.4450907967
C            -0.0548671291       -0.1613133483       -0.0549092033
C             0.0548671291        0.3386866517        0.5549092033
C             0.0548671291        0.1613133483        0.0549092033
C            -0.0991392117        0.5793333261        0.5383826568
C            -0.0991392117       -0.0793333261        0.0383826568
C             0.0991392117        0.4206666739        0.4616173432
C             0.0991392117        0.0793333261       -0.0383826568
C            -0.1722440995        0.5668180026        0.5496548799
C            -0.1722440995       -0.0668180026        0.0496548799
C             0.1722440995        0.4331819974        0.4503451201
C             0.1722440995        0.0668180026       -0.0496548799
H            -0.2023020396        0.4530217121        0.7544428746
H            -0.2023020396        0.0469782879        0.2544428746
H             0.2023020396        0.5469782879        0.2455571254
H             0.2023020396       -0.0469782879       -0.2544428746
H            -0.0770902484        0.5245249794        0.6043111504
H            -0.0770902484       -0.0245249794        0.1043111504
H             0.0770902484        0.4754750206        0.3956888496
H             0.0770902484        0.0245249794       -0.1043111504
H             0.0020421833        0.6711595624        0.4377546582
H             0.0020421833       -0.1711595624       -0.0622453418
H            -0.0020421833        0.3288404376        0.5622453418
H            -0.0020421833        0.1711595624        0.0622453418
H            -0.0514556427        0.7968557649        0.2943895974
H            -0.0514556427       -0.2968557649       -0.2056104026
H             0.0514556427        0.2031442351        0.7056104026
H             0.0514556427        0.2968557649        0.2056104026
H            -0.1781756713        0.7722723214        0.3029071663
H            -0.1781756713       -0.2722723214       -0.1970928337
H             0.1781756713        0.2277276786        0.6970928337
H             0.1781756713        0.2722723214        0.1970928337
C            -0.2989268468        0.3645350644        0.5380194712
C            -0.2989268468        0.1354649356        0.0380194712
C             0.2989268468        0.6354649356        0.4619805288
C             0.2989268468       -0.1354649356       -0.0380194712
C            -0.1901830324        0.2982666874        0.6014638665
C            -0.1901830324        0.2017333126        0.1014638665
C             0.1901830324        0.7017333126        0.3985361335
C             0.1901830324       -0.2017333126       -0.1014638665
H            -0.1344319273        0.3165783943        0.5970390160
H            -0.1344319273        0.1834216057        0.0970390160
H             0.1344319273        0.6834216057        0.4029609840
H             0.1344319273       -0.1834216057       -0.0970390160
H            -0.2282630040        0.2834137328        0.7455056062
H            -0.2282630040        0.2165862672        0.2455056062
H             0.2282630040        0.7165862672        0.2544943938
H             0.2282630040       -0.2165862672       -0.2455056062
H            -0.1844006699        0.2286911966        0.5234248253
H            -0.1844006699        0.2713088034        0.0234248253
H             0.1844006699        0.7713088034        0.4765751747
H             0.1844006699       -0.2713088034       -0.0234248253
H            -0.1775119829        0.5535740512        0.9851597803
H            -0.1775119829       -0.0535740512        0.4851597803
H             0.1775119829        0.4464259488        0.0148402197
H             0.1775119829        0.0535740512       -0.4851597803
H            -0.0480285981        0.4792661605        0.8158462088
H            -0.0480285981        0.0207338395        0.3158462088
H             0.0480285981        0.5207338395        0.1841537912
H             0.0480285981       -0.0207338395       -0.3158462088
H             0.0026641162        0.3615744243        0.9732336682
H             0.0026641162        0.1384255757        0.4732336682
H            -0.0026641162        0.6384255757        0.0267663318
H            -0.0026641162       -0.1384255757       -0.4732336682
H            -0.0743291062        0.3163861819        0.2995376250
H            -0.0743291062        0.1836138181       -0.2004623750
H             0.0743291062        0.6836138181        0.7004623750
H             0.0743291062       -0.1836138181        0.2004623750



data_02_photodimer_d1.344_E3.102
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 18.201929025997643
_cell_length_b 12.474845444
_cell_length_c 8.3879112535433347
_cell_angle_alpha 90.
_cell_angle_beta 85.162441581251571
_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            -0.3580097792        0.5131404124        0.0887649476
C            -0.3580097792       -0.0131404124       -0.4112350524
C             0.3580097792        0.4868595876        0.9112350524
C             0.3580097792        0.0131404124        0.4112350524
C            -0.4254470743        0.4598508479        0.1098677468
C            -0.4254470743        0.0401491521       -0.3901322532
C             0.4254470743        0.5401491521        0.8901322532
C             0.4254470743       -0.0401491521        0.3901322532
C            -0.4420724745        0.3788021751        0.0046606063
C            -0.4420724745        0.1211978249       -0.4953393937
C             0.4420724745        0.6211978249        0.9953393937
C             0.4420724745       -0.1211978249        0.4953393937
C            -0.3910762500        0.3519077552        0.8774610926
C            -0.3910762500        0.1480922448        0.3774610926
C             0.3910762500        0.6480922448        0.1225389074
C             0.3910762500       -0.1480922448       -0.3774610926
C            -0.3575842198        0.7080057918        0.7574678876
C            -0.3575842198       -0.2080057918        0.2574678876
C             0.3575842198        0.2919942082        0.2425321124
C             0.3575842198        0.2080057918       -0.2574678876
C            -0.4253095261        0.7125728677        0.6914589190
C            -0.4253095261       -0.2125728677        0.1914589190
C             0.4253095261        0.2874271323        0.3085410810
C             0.4253095261        0.2125728677       -0.1914589190
C            -0.4427984095        0.6349859220        0.5813912019
C            -0.4427984095       -0.1349859220        0.0813912019
C             0.4427984095        0.3650140780        0.4186087981
C             0.4427984095        0.1349859220       -0.0813912019
C            -0.3929740422        0.5524982332        0.5388614557
C            -0.3929740422       -0.0524982332        0.0388614557
C             0.3929740422        0.4475017668        0.4611385443
C             0.3929740422        0.0524982332       -0.0388614557
C            -0.2316092728        0.5412488243        0.9322911080
C            -0.2316092728       -0.0412488243        0.4322911080
C             0.2316092728        0.4587511757        0.0677088920
C             0.2316092728        0.0412488243       -0.4322911080
C            -0.2330012459        0.6217766475        0.7793673762
C            -0.2330012459       -0.1217766475        0.2793673762
C             0.2330012459        0.3782233525        0.2206326238
C             0.2330012459        0.1217766475       -0.2793673762
C            -0.3063870256        0.4861923346        0.9627407123
C            -0.3063870256        0.0138076654        0.4627407123
C             0.3063870256        0.5138076654        0.0372592877
C             0.3063870256       -0.0138076654       -0.4627407123
C            -0.3236327967        0.4052365648        0.8557092032
C            -0.3236327967        0.0947634352        0.3557092032
C             0.3236327967        0.5947634352        0.1442907968
C             0.3236327967       -0.0947634352       -0.3557092032
C            -0.3074459953        0.6267391119        0.7138464434
C            -0.3074459953       -0.1267391119        0.2138464434
C             0.3074459953        0.3732608881        0.2861535566
C             0.3074459953        0.1267391119       -0.2138464434
C            -0.1748469275        0.4528153500        0.8949889749
C            -0.1748469275        0.0471846500        0.3949889749
C             0.1748469275        0.5471846500        0.1050110251
C             0.1748469275       -0.0471846500       -0.3949889749
C            -0.2133368168        0.6116943514        0.0721448242
C            -0.2133368168       -0.1116943514       -0.4278551758
C             0.2133368168        0.3883056486        0.9278551758
C             0.2133368168        0.1116943514        0.4278551758
H            -0.3461594148        0.5767246126        0.1712684994
H            -0.3461594148       -0.0767246126       -0.3287315006
H             0.3461594148        0.4232753874        0.8287315006
H             0.3461594148        0.0767246126        0.3287315006
H            -0.4658034357        0.4821151018        0.2074192395
H            -0.4658034357        0.0178848982       -0.2925807605
H             0.4658034357        0.5178848982        0.7925807605
H             0.4658034357       -0.0178848982        0.2925807605
H            -0.4950628198        0.3382845897        0.0213044580
H            -0.4950628198        0.1617154103       -0.4786955420
H             0.4950628198        0.6617154103        0.9786955420
H             0.4950628198       -0.1617154103        0.4786955420
H            -0.4033107258        0.2887003470        0.7937233034
H            -0.4033107258        0.2112996530        0.2937233034
H             0.4033107258        0.7112996530        0.2062766966
H             0.4033107258       -0.2112996530       -0.2937233034
H            -0.3434502867        0.7679795719        0.8443231696
H            -0.3434502867       -0.2679795719        0.3443231696
H             0.3434502867        0.2320204281        0.1556768304
H             0.3434502867        0.2679795719       -0.3443231696
H            -0.4637435596        0.7770527638        0.7252409367
H            -0.4637435596       -0.2770527638        0.2252409367
H             0.4637435596        0.2229472362        0.2747590633
H             0.4637435596        0.2770527638       -0.2252409367
H            -0.4951283019        0.6386252774        0.5273675395
H            -0.4951283019       -0.1386252774        0.0273675395
H             0.4951283019        0.3613747226        0.4726324605
H             0.4951283019        0.1386252774       -0.0273675395
H            -0.4074512235        0.4924097222        0.4530633477
H            -0.4074512235        0.0075902778       -0.0469366523
H             0.4074512235        0.5075902778        0.5469366523
H             0.4074512235       -0.0075902778        0.0469366523
H            -0.2202533287        0.7009922283        0.8265038672
H            -0.2202533287       -0.2009922283        0.3265038672
H             0.2202533287        0.2990077717        0.1734961328
H             0.2202533287        0.2009922283       -0.3265038672
H            -0.2541004439        0.6759951186        0.0907248821
H            -0.2541004439       -0.1759951186       -0.4092751179
H             0.2541004439        0.3240048814        0.9092751179
H             0.2541004439        0.1759951186        0.4092751179
H            -0.1596108183        0.6503027523        0.0462095191
H            -0.1596108183       -0.1503027523       -0.4537904809
H             0.1596108183        0.3496972477        0.9537904809
H             0.1596108183        0.1503027523        0.4537904809
H            -0.2120782095        0.5667168505        0.1839868920
H            -0.2120782095       -0.0667168505       -0.3160131080
H             0.2120782095        0.4332831495        0.8160131080
H             0.2120782095        0.0667168505        0.3160131080
C            -0.2670065575        0.3783156195        0.7203811329
C            -0.2670065575        0.1216843805        0.2203811329
C             0.2670065575        0.6216843805        0.2796188671
C             0.2670065575       -0.1216843805       -0.2203811329
C            -0.2683540706        0.4588374046        0.5674322957
C            -0.2683540706        0.0411625954        0.0674322957
C             0.2683540706        0.5411625954        0.4325677043
C             0.2683540706       -0.0411625954       -0.0674322957
C            -0.1935732848        0.5139088164        0.5370478388
C            -0.1935732848       -0.0139088164        0.0370478388
C             0.1935732848        0.4860911836        0.4629521612
C             0.1935732848        0.0139088164       -0.0370478388
C            -0.1419168210        0.4869548821        0.4110866858
C            -0.1419168210        0.0130451179       -0.0889133142
C             0.1419168210        0.5130451179        0.5889133142
C             0.1419168210       -0.0130451179        0.0889133142
C            -0.0744787730        0.5402529447        0.3900561086
C            -0.0744787730       -0.0402529447       -0.1099438914
C             0.0744787730        0.4597470553        0.6099438914
C             0.0744787730        0.0402529447        0.1099438914
C            -0.0578862943        0.6213162932        0.4952648333
C            -0.0578862943       -0.1213162932       -0.0047351667
C             0.0578862943        0.3786837068        0.5047351667
C             0.0578862943        0.1213162932        0.0047351667
C            -0.1089133948        0.6482201689        0.6223973700
C            -0.1089133948       -0.1482201689        0.1223973700
C             0.1089133948        0.3517798311        0.3776026300
C             0.1089133948        0.1482201689       -0.1223973700
C            -0.1763573536        0.5948824818        0.6440735676
C            -0.1763573536       -0.0948824818        0.1440735676
C             0.1763573536        0.4051175182        0.3559264324
C             0.1763573536        0.0948824818       -0.1440735676
C            -0.1069990696        0.4475466177        0.9607960965
C            -0.1069990696        0.0524533823        0.4607960965
C             0.1069990696        0.5524533823        0.0392039035
C             0.1069990696       -0.0524533823       -0.4607960965
C            -0.0572054682        0.3650148529        0.9183047562
C            -0.0572054682        0.1349851471        0.4183047562
C             0.0572054682        0.6349851471        0.0816952438
C             0.0572054682       -0.1349851471       -0.4183047562
C            -0.0747253811        0.2874057812        0.8083029769
C            -0.0747253811        0.2125942188        0.3083029769
C             0.0747253811        0.7125942188        0.1916970231
C             0.0747253811       -0.2125942188       -0.3083029769
C            -0.1424498623        0.2920070796        0.7422901990
C            -0.1424498623        0.2079929204        0.2422901990
C             0.1424498623        0.7079929204        0.2577098010
C             0.1424498623       -0.2079929204       -0.2422901990
C            -0.1925608970        0.3733138778        0.7858852375
C            -0.1925608970        0.1266861222        0.2858852375
C             0.1925608970        0.6266861222        0.2141147625
C             0.1925608970       -0.1266861222       -0.2858852375
H            -0.2797892387        0.2991099907        0.6732551361
H            -0.2797892387        0.2008900093        0.1732551361
H             0.2797892387        0.7008900093        0.3267448639
H             0.2797892387       -0.2008900093       -0.1732551361
H            -0.1566079096        0.2320276343        0.6554674119
H            -0.1566079096        0.2679723657        0.1554674119
H             0.1566079096        0.7679723657        0.3445325881
H             0.1566079096       -0.2679723657       -0.1554674119
H            -0.0363168946        0.2228849877        0.7745647084
H            -0.0363168946        0.2771150123        0.2745647084
H             0.0363168946        0.7771150123        0.2254352916
H             0.0363168946       -0.2771150123       -0.2745647084
H            -0.0048675575        0.3613684775        0.9722977100
H            -0.0048675575        0.1386315225        0.4722977100
H             0.0048675575        0.6386315225        0.0277022900
H             0.0048675575       -0.1386315225       -0.4722977100
H            -0.0924951532        0.5076472564        0.0465506063
H            -0.0924951532       -0.0076472564       -0.4534493937
H             0.0924951532        0.4923527436        0.9534493937
H             0.0924951532        0.0076472564        0.4534493937
C            -0.3251324976        0.5472513383        0.6046944618
C            -0.3251324976       -0.0472513383        0.1046944618
C             0.3251324976        0.4527486617        0.3953055382
C             0.3251324976        0.0472513383       -0.1046944618
C            -0.2865771341        0.3883811571        0.4275486793
C            -0.2865771341        0.1116188429       -0.0724513207
C             0.2865771341        0.6116188429        0.5724513207
C             0.2865771341       -0.1116188429        0.0724513207
H            -0.2458124357        0.3240742959        0.4090552185
H            -0.2458124357        0.1759257041       -0.0909447815
H             0.2458124357        0.6759257041        0.5909447815
H             0.2458124357       -0.1759257041        0.0909447815
H            -0.3403146194        0.3497855688        0.4533776487
H            -0.3403146194        0.1502144312       -0.0466223513
H             0.3403146194        0.6502144312        0.5466223513
H             0.3403146194       -0.1502144312        0.0466223513
H            -0.2877820090        0.4333487009        0.3156861689
H            -0.2877820090        0.0666512991       -0.1843138311
H             0.2877820090        0.5666512991        0.6843138311
H             0.2877820090       -0.0666512991        0.1843138311
H            -0.0967082395        0.7114353079        0.7061471191
H            -0.0967082395       -0.2114353079        0.2061471191
H             0.0967082395        0.2885646921        0.2938528809
H             0.0967082395        0.2114353079       -0.2061471191
H            -0.0048942656        0.6618372971        0.4786768202
H            -0.0048942656       -0.1618372971       -0.0213231798
H             0.0048942656        0.3381627029        0.5213231798
H             0.0048942656        0.1618372971        0.0213231798
H            -0.0340971281        0.5179847726        0.2925555800
H            -0.0340971281       -0.0179847726       -0.2074444200
H             0.0340971281        0.4820152274        0.7074444200
H             0.0340971281        0.0179847726        0.2074444200
H            -0.1537320777        0.4233517935        0.3285870766
H            -0.1537320777        0.0766482065       -0.1714129234
H             0.1537320777        0.5766482065        0.6714129234
H             0.1537320777       -0.0766482065        0.1714129234



data_03_photodimer_d1.353_E3.599
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 9.7181684389188874
_cell_length_b 26.702863573999998
_cell_length_c 7.9999693741534381
_cell_angle_alpha 90.
_cell_angle_beta 65.275159139401481
_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            -0.3160236833        0.2663947295        0.3124045230
C            -0.3160236833        0.2336052705       -0.1875954770
C             0.3160236833        0.7336052705        0.6875954770
C             0.3160236833       -0.2336052705        0.1875954770
C            -0.4617621066        0.2598483745        0.4505353164
C            -0.4617621066        0.2401516255       -0.0494646836
C             0.4617621066        0.7401516255        0.5494646836
C             0.4617621066       -0.2401516255        0.0494646836
C             0.4781079182        0.2945435595        0.5925729048
C             0.4781079182        0.2054564405        0.0925729048
C            -0.4781079182        0.7054564405        0.4074270952
C            -0.4781079182       -0.2054564405       -0.0925729048
C            -0.4335600758        0.3350414381        0.5990958819
C            -0.4335600758        0.1649585619        0.0990958819
C             0.4335600758        0.6649585619        0.4009041181
C             0.4335600758       -0.1649585619       -0.0990958819
C            -0.3171064307        0.3737303305        1.0009285950
C            -0.3171064307        0.1262696695        0.5009285950
C             0.3171064307        0.6262696695       -0.0009285950
C             0.3171064307       -0.1262696695       -0.5009285950
C            -0.4608817221        0.3942545516        0.0511162779
C            -0.4608817221        0.1057454484       -0.4488837221
C             0.4608817221        0.6057454484        0.9488837221
C             0.4608817221       -0.1057454484        0.4488837221
C             0.4797047191        0.4267893797        0.2004112748
C             0.4797047191        0.0732106203       -0.2995887252
C            -0.4797047191        0.5732106203        0.7995887252
C            -0.4797047191       -0.0732106203        0.2995887252
C            -0.4357510993        0.4386084500        0.2991894813
C            -0.4357510993        0.0613915500       -0.2008105187
C             0.4357510993        0.5613915500        0.7008105187
C             0.4357510993       -0.0613915500        0.2008105187
C            -0.0698177383        0.3176778469        0.1681497772
C            -0.0698177383        0.1823221531       -0.3318502228
C             0.0698177383        0.6823221531        0.8318502228
C             0.0698177383       -0.1823221531        0.3318502228
C            -0.0745158024        0.3658688022        0.0455846556
C            -0.0745158024        0.1341311978       -0.4544153444
C             0.0745158024        0.6341311978        0.9544153444
C             0.0745158024       -0.1341311978        0.4544153444
C            -0.2278836819        0.3071381434        0.3168155361
C            -0.2278836819        0.1928618566       -0.1831844639
C             0.2278836819        0.6928618566        0.6831844639
C             0.2278836819       -0.1928618566        0.1831844639
C            -0.2866200100        0.3411317577        0.4641103077
C            -0.2866200100        0.1588682423       -0.0358896923
C             0.2866200100        0.6588682423        0.5358896923
C             0.2866200100       -0.1588682423        0.0358896923
C            -0.2315799307        0.3862034844        0.0979831498
C            -0.2315799307        0.1137965156       -0.4020168502
C             0.2315799307        0.6137965156        0.9020168502
C             0.2315799307       -0.1137965156        0.4020168502
C             0.0300581806        0.3295860266        0.2676274201
C             0.0300581806        0.1704139734       -0.2323725799
C            -0.0300581806        0.6704139734        0.7323725799
C            -0.0300581806       -0.1704139734        0.2323725799
C            -0.0093074276        0.2743198732        0.0331410098
C            -0.0093074276        0.2256801268       -0.4668589902
C             0.0093074276        0.7256801268        0.9668589902
C             0.0093074276       -0.2256801268        0.4668589902
H            -0.2729238578        0.2394861789        0.2002148574
H            -0.2729238578        0.2605138211       -0.2997851426
H             0.2729238578        0.7605138211        0.7997851426
H             0.2729238578       -0.2605138211        0.2997851426
H             0.4723503034        0.2274500066        0.4453801779
H             0.4723503034        0.2725499934       -0.0546198221
H            -0.4723503034        0.7725499934        0.5546198221
H            -0.4723503034       -0.2725499934        0.0546198221
H             0.3636344937        0.2898017817        0.6990466638
H             0.3636344937        0.2101982183        0.1990466638
H            -0.3636344937        0.7101982183        0.3009533362
H            -0.3636344937       -0.2101982183       -0.1990466638
H            -0.4787028571        0.3622827386        0.7102207775
H            -0.4787028571        0.1377172614        0.2102207775
H             0.4787028571        0.6377172614        0.2897792225
H             0.4787028571       -0.1377172614       -0.2102207775
H            -0.2707213092        0.3475345876        0.8862429748
H            -0.2707213092        0.1524654124        0.3862429748
H             0.2707213092        0.6524654124        0.1137570252
H             0.2707213092       -0.1524654124       -0.3862429748
H             0.4712031353        0.3844589725        0.9770538945
H             0.4712031353        0.1155410275        0.4770538945
H            -0.4712031353        0.6155410275        0.0229461055
H            -0.4712031353       -0.1155410275       -0.4770538945
H             0.3670612959        0.4424453151        0.2401440318
H             0.3670612959        0.0575546849       -0.2598559682
H            -0.3670612959        0.5575546849        0.7598559682
H            -0.3670612959       -0.0575546849        0.2598559682
H            -0.4842829894        0.4635214112        0.4169173983
H            -0.4842829894        0.0364785888       -0.0830826017
H             0.4842829894        0.5364785888        0.5830826017
H             0.4842829894       -0.0364785888        0.0830826017
H            -0.0314962188        0.3516535344        0.9042736486
H            -0.0314962188        0.1483464656        0.4042736486
H             0.0314962188        0.6483464656        0.0957263514
H             0.0314962188       -0.1483464656       -0.4042736486
H            -0.0841525027        0.2671264240        0.9645612492
H            -0.0841525027        0.2328735760        0.4645612492
H             0.0841525027        0.7328735760        0.0354387508
H             0.0841525027       -0.2328735760       -0.4645612492
H             0.1023767666        0.2835021361        0.9252384145
H             0.1023767666        0.2164978639        0.4252384145
H            -0.1023767666        0.7164978639        0.0747615855
H            -0.1023767666       -0.2164978639       -0.4252384145
H             0.0013506642        0.2395220647        0.0995627662
H             0.0013506642        0.2604779353       -0.4004372338
H            -0.0013506642        0.7604779353        0.9004372338
H            -0.0013506642       -0.2604779353        0.4004372338
C            -0.1856772315        0.3833713682        0.4698986398
C            -0.1856772315        0.1166286318       -0.0301013602
C             0.1856772315        0.6166286318        0.5301013602
C             0.1856772315       -0.1166286318        0.0301013602
C            -0.1906364966        0.4315074102        0.3470150005
C            -0.1906364966        0.0684925898       -0.1529849995
C             0.1906364966        0.5684925898        0.6529849995
C             0.1906364966       -0.0684925898        0.1529849995
C            -0.0322983729        0.4419999709        0.1987754687
C            -0.0322983729        0.0580000291       -0.3012245313
C             0.0322983729        0.5580000291        0.8012245313
C             0.0322983729       -0.0580000291        0.3012245313
C             0.0569451626        0.4823324710        0.2040262021
C             0.0569451626        0.0176675290       -0.2959737979
C            -0.0569451626        0.5176675290        0.7959737979
C            -0.0569451626       -0.0176675290        0.2959737979
C             0.2041323678        0.4882789864        0.0688361849
C             0.2041323678        0.0117210136       -0.4311638151
C            -0.2041323678        0.5117210136        0.9311638151
C            -0.2041323678       -0.0117210136        0.4311638151
C             0.2627542495        0.4538691599        0.9254504995
C             0.2627542495        0.0461308401        0.4254504995
C            -0.2627542495        0.5461308401        0.0745495005
C            -0.2627542495       -0.0461308401       -0.4254504995
C             0.1729243045        0.4142114637        0.9163101729
C             0.1729243045        0.0857885363        0.4163101729
C            -0.1729243045        0.5857885363        0.0836898271
C            -0.1729243045       -0.0857885363       -0.4163101729
C             0.0261011785        0.4081096390        0.0515236129
C             0.0261011785        0.0918903610       -0.4484763871
C            -0.0261011785        0.5918903610        0.9484763871
C            -0.0261011785       -0.0918903610        0.4484763871
C             0.1741826139        0.3093956108        0.2176655488
C             0.1741826139        0.1906043892       -0.2823344512
C            -0.1741826139        0.6906043892        0.7823344512
C            -0.1741826139       -0.1906043892        0.2823344512
C             0.2594347460        0.3214426620        0.3154734301
C             0.2594347460        0.1785573380       -0.1845265699
C            -0.2594347460        0.6785573380        0.6845265699
C            -0.2594347460       -0.1785573380        0.1845265699
C             0.2005956621        0.3540458870        0.4644923583
C             0.2005956621        0.1459541130       -0.0355076417
C            -0.2005956621        0.6459541130        0.5355076417
C            -0.2005956621       -0.1459541130        0.0355076417
C             0.0566908391        0.3745730072        0.5154784810
C             0.0566908391        0.1254269928        0.0154784810
C            -0.0566908391        0.6254269928        0.4845215190
C            -0.0566908391       -0.1254269928       -0.0154784810
C            -0.0287382514        0.3626580115        0.4176965388
C            -0.0287382514        0.1373419885       -0.0823034612
C             0.0287382514        0.6373419885        0.5823034612
C             0.0287382514       -0.1373419885        0.0823034612
H            -0.2285058638        0.3975583384        0.6112945812
H            -0.2285058638        0.1024416616        0.1112945812
H             0.2285058638        0.6024416616        0.3887054188
H             0.2285058638       -0.1024416616       -0.1112945812
H             0.0099095931        0.4001384772        0.6321892668
H             0.0099095931        0.0998615228        0.1321892668
H            -0.0099095931        0.5998615228        0.3678107332
H            -0.0099095931       -0.0998615228       -0.1321892668
H             0.2686903096        0.3637496373        0.5384400636
H             0.2686903096        0.1362503627        0.0384400636
H            -0.2686903096        0.6362503627        0.4615599364
H            -0.2686903096       -0.1362503627       -0.0384400636
H             0.3720338318        0.3056906305        0.2755167973
H             0.3720338318        0.1943093695       -0.2244832027
H            -0.3720338318        0.6943093695        0.7244832027
H            -0.3720338318       -0.1943093695        0.2244832027
H             0.2202512393        0.2834236912        0.1025889259
H             0.2202512393        0.2165763088       -0.3974110741
H            -0.2202512393        0.7165763088        0.8974110741
H            -0.2202512393       -0.2165763088        0.3974110741
C            -0.2906843773        0.4191812944        0.2480737543
C            -0.2906843773        0.0808187056       -0.2519262457
C             0.2906843773        0.5808187056        0.7519262457
C             0.2906843773       -0.0808187056        0.2519262457
C            -0.2517453748        0.4752220364        0.4807669289
C            -0.2517453748        0.0247779636       -0.0192330711
C             0.2517453748        0.5247779636        0.5192330711
C             0.2517453748       -0.0247779636        0.0192330711
H            -0.1777020185        0.4828514442        0.5499837475
H            -0.1777020185        0.0171485558        0.0499837475
H             0.1777020185        0.5171485558        0.4500162525
H             0.1777020185       -0.0171485558       -0.0499837475
H            -0.3637678420        0.4662646780        0.5886911376
H            -0.3637678420        0.0337353220        0.0886911376
H             0.3637678420        0.5337353220        0.4113088624
H             0.3637678420       -0.0337353220       -0.0886911376
H            -0.2603471054        0.5095236396        0.4103263855
H            -0.2603471054       -0.0095236396       -0.0896736145
H             0.2603471054        0.4904763604        0.5896736145
H             0.2603471054        0.0095236396        0.0896736145
H             0.2170256889        0.3874123493        0.8035468986
H             0.2170256889        0.1125876507        0.3035468986
H            -0.2170256889        0.6125876507        0.1964531014
H            -0.2170256889       -0.1125876507       -0.3035468986
H             0.3777644045        0.4583924415        0.8202510402
H             0.3777644045        0.0416075585        0.3202510402
H            -0.3777644045        0.5416075585        0.1797489598
H            -0.3777644045       -0.0416075585       -0.3202510402
H             0.2726838793        0.5199045192        0.0744527746
H             0.2726838793       -0.0199045192       -0.4255472254
H            -0.2726838793        0.4800954808        0.9255472254
H            -0.2726838793        0.0199045192        0.4255472254
H             0.0117858000        0.5097673834        0.3142706422
H             0.0117858000       -0.0097673834       -0.1857293578
H            -0.0117858000        0.4902326166        0.6857293578
H            -0.0117858000        0.0097673834        0.1857293578



data_04_photodimer_d1.357_E4.030
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.073568761000001
_cell_length_b 8.3946549180000005
_cell_length_c 13.934029554
_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             0.6599580140        0.8513988152        0.8064411928
C             0.3400419860        0.1486011848        0.3064411928
C             0.1599580140       -0.3513988152        0.8064411928
C            -0.1599580140        0.3513988152        0.3064411928
C             0.7327827025        0.8855026514        0.8569326541
C             0.2672172975        0.1144973486        0.3569326541
C             0.2327827025       -0.3855026514        0.8569326541
C            -0.2327827025        0.3855026514        0.3569326541
C             0.7876768901        0.7633750271        0.8807504838
C             0.2123231099        0.2366249729        0.3807504838
C             0.2876768901       -0.2633750271        0.8807504838
C            -0.2876768901        0.2633750271        0.3807504838
C             0.7692890139        0.6075938969        0.8530719036
C             0.2307109861        0.3924061031        0.3530719036
C             0.2692890139       -0.1075938969        0.8530719036
C            -0.2692890139        0.1075938969        0.3530719036
C             0.6970496521        0.7793254083        0.5465404171
C             0.3029503479        0.2206745917        0.0465404171
C             0.1970496521       -0.2793254083        0.5465404171
C            -0.1970496521        0.2793254083        0.0465404171
C             0.7813273404        0.8021445028        0.5275118197
C             0.2186726596        0.1978554972        0.0275118197
C             0.2813273404       -0.3021445028        0.5275118197
C            -0.2813273404        0.3021445028        0.0275118197
C             0.8376498142        0.6830428176        0.5521318610
C             0.1623501858        0.3169571824        0.0521318610
C             0.3376498142       -0.1830428176        0.5521318610
C            -0.3376498142        0.1830428176        0.0521318610
C             0.8100173537        0.5419349917        0.5943120931
C             0.1899826463        0.4580650083        0.0943120931
C             0.3100173537       -0.0419349917        0.5943120931
C            -0.3100173537        0.0419349917        0.0943120931
C             0.5596232266        0.6511686367        0.7287189850
C             0.4403767734        0.3488313633        0.2287189850
C             0.0596232266       -0.1511686367        0.7287189850
C            -0.0596232266        0.1511686367        0.2287189850
C             0.5791307561        0.6154003969        0.6156296682
C             0.4208692439        0.3845996031        0.1156296682
C             0.0791307561       -0.1154003969        0.6156296682
C            -0.0791307561        0.1154003969        0.1156296682
C             0.6400869704        0.6955747163        0.7805516266
C             0.3599130296        0.3044252837        0.2805516266
C             0.1400869704       -0.1955747163        0.7805516266
C            -0.1400869704        0.1955747163        0.2805516266
C             0.6961464676        0.5729552678        0.8034299901
C             0.3038535324        0.4270447322        0.3034299901
C             0.1961464676       -0.0729552678        0.8034299901
C            -0.1961464676        0.0729552678        0.3034299901
C             0.6692063740        0.6402202225        0.5905419546
C             0.3307936260        0.3597797775        0.0905419546
C             0.1692063740       -0.1402202225        0.5905419546
C            -0.1692063740        0.1402202225        0.0905419546
C             0.5260911469        0.5004524942        0.7766373374
C             0.4739088531        0.4995475058        0.2766373374
C             0.0260911469       -0.0004524942        0.7766373374
C            -0.0260911469        0.0004524942        0.2766373374
C             0.4960363180        0.7864675790        0.7329005973
C             0.5039636820        0.2135324210        0.2329005973
C            -0.0039636820       -0.2864675790        0.7329005973
C             0.0039636820        0.2864675790        0.2329005973
H             0.6177154399        0.9476343399        0.7880013709
H             0.3822845601        0.0523656601        0.2880013709
H             0.1177154399       -0.4476343399        0.7880013709
H            -0.1177154399        0.4476343399        0.2880013709
H             0.7458770479        0.0072583322        0.8792358424
H             0.2541229521        0.9927416678        0.3792358424
H             0.2458770479        0.4927416678        0.8792358424
H            -0.2458770479       -0.4927416678        0.3792358424
H             0.8440695202        0.7889239357        0.9210337933
H             0.1559304798        0.2110760643        0.4210337933
H             0.3440695202       -0.2889239357        0.9210337933
H            -0.3440695202        0.2889239357        0.4210337933
H             0.8121610676        0.5111525667        0.8703379384
H             0.1878389324        0.4888474333        0.3703379384
H             0.3121610676       -0.0111525667        0.8703379384
H            -0.3121610676        0.0111525667        0.3703379384
H             0.6519814620        0.8705422727        0.5270511396
H             0.3480185380        0.1294577273        0.0270511396
H             0.1519814620       -0.3705422727        0.5270511396
H            -0.1519814620        0.3705422727        0.0270511396
H             0.8024308333        0.9118432636        0.4937160075
H             0.1975691667        0.0881567364       -0.0062839925
H             0.3024308333       -0.4118432636        0.4937160075
H            -0.3024308333        0.4118432636       -0.0062839925
H             0.9035659636        0.6992937082        0.5374771128
H             0.0964340364        0.3007062918        0.0374771128
H             0.4035659636       -0.1992937082        0.5374771128
H            -0.4035659636        0.1992937082        0.0374771128
H             0.8552430004        0.4506758317        0.6126014316
H             0.1447569996        0.5493241683        0.1126014316
H             0.3552430004        0.0493241683        0.6126014316
H            -0.3552430004       -0.0493241683        0.1126014316
H             0.5410912965        0.7006415938        0.5752822564
H             0.4589087035        0.2993584062        0.0752822564
H             0.0410912965       -0.2006415938        0.5752822564
H            -0.0410912965        0.2006415938        0.0752822564
H             0.5191154231        0.8935946890        0.6966870281
H             0.4808845769        0.1064053110        0.1966870281
H             0.0191154231       -0.3935946890        0.6966870281
H            -0.0191154231        0.3935946890        0.1966870281
H             0.4380582546        0.7527440474        0.6971510778
H             0.5619417454        0.2472559526        0.1971510778
H            -0.0619417454       -0.2527440474        0.6971510778
H             0.0619417454        0.2527440474        0.1971510778
H             0.4813283589        0.8175691440        0.8074800836
H             0.5186716411        0.1824308560        0.3074800836
H            -0.0186716411       -0.3175691440        0.8074800836
H             0.0186716411        0.3175691440        0.3074800836
C             0.6732037231        0.4059542540        0.7743018483
C             0.3267962769        0.5940457460        0.2743018483
C             0.1732037231        0.0940457460        0.7743018483
C            -0.1732037231       -0.0940457460        0.2743018483
C             0.6916464357        0.3684088107        0.6614208513
C             0.3083535643        0.6315911893        0.1614208513
C             0.1916464357        0.1315911893        0.6614208513
C            -0.1916464357       -0.1315911893        0.1614208513
C             0.6103434628        0.3251600511        0.6107826639
C             0.3896565372        0.6748399489        0.1107826639
C             0.1103434628        0.1748399489        0.6107826639
C            -0.1103434628       -0.1748399489        0.1107826639
C             0.5876381399        0.1689402229        0.5890469049
C             0.4123618601        0.8310597771        0.0890469049
C             0.0876381399        0.3310597771        0.5890469049
C            -0.0876381399       -0.3310597771        0.0890469049
C             0.5127480978        0.1362990451        0.5422609822
C             0.4872519022        0.8637009549        0.0422609822
C             0.0127480978        0.3637009549        0.5422609822
C            -0.0127480978       -0.3637009549        0.0422609822
C             0.4599890812        0.2601267887        0.5152612177
C             0.5400109188        0.7398732113        0.0152612177
C            -0.0400109188        0.2398732113        0.5152612177
C             0.0400109188       -0.2398732113        0.0152612177
C             0.4819003408        0.4164259390        0.5374865024
C             0.5180996592        0.5835740610        0.0374865024
C            -0.0180996592        0.0835740610        0.5374865024
C             0.0180996592       -0.0835740610        0.0374865024
C             0.5554997225        0.4490510565        0.5864383547
C             0.4445002775        0.5509489435        0.0864383547
C             0.0554997225        0.0509489435        0.5864383547
C            -0.0554997225       -0.0509489435        0.0864383547
C             0.4420560452        0.4760899766        0.7966500676
C             0.5579439548        0.5239100234        0.2966500676
C            -0.0579439548        0.0239100234        0.7966500676
C             0.0579439548       -0.0239100234        0.2966500676
C             0.4150398642        0.3352906472        0.8397569776
C             0.5849601358        0.6647093528        0.3397569776
C            -0.0849601358        0.1647093528        0.8397569776
C             0.0849601358       -0.1647093528        0.3397569776
C             0.4719194826        0.2165296483        0.8630783899
C             0.5280805174        0.7834703517        0.3630783899
C            -0.0280805174        0.2834703517        0.8630783899
C             0.0280805174       -0.2834703517        0.3630783899
C             0.5560661813        0.2400928094        0.8434503623
C             0.4439338187        0.7599071906        0.3434503623
C             0.0560661813        0.2599071906        0.8434503623
C            -0.0560661813       -0.2599071906        0.3434503623
C             0.5832588611        0.3799074263        0.7998849878
C             0.4167411389        0.6200925737        0.2998849878
C             0.0832588611        0.1200925737        0.7998849878
C            -0.0832588611       -0.1200925737        0.2998849878
H             0.7118052156        0.3214379160        0.8145286943
H             0.2881947844        0.6785620840        0.3145286943
H             0.2118052156        0.1785620840        0.8145286943
H            -0.2118052156       -0.1785620840        0.3145286943
H             0.6015296683        0.1496124390        0.8626548549
H             0.3984703317        0.8503875610        0.3626548549
H             0.1015296683        0.3503875610        0.8626548549
H            -0.1015296683       -0.3503875610        0.3626548549
H             0.4511823406        0.1057891147        0.8959866257
H             0.5488176594        0.8942108853        0.3959866257
H            -0.0488176594        0.3942108853        0.8959866257
H             0.0488176594       -0.3942108853        0.3959866257
H             0.3493986186        0.3194684112        0.8561359167
H             0.6506013814        0.6805315888        0.3561359167
H            -0.1506013814        0.1805315888        0.8561359167
H             0.1506013814       -0.1805315888        0.3561359167
H             0.3963066993        0.5664101472        0.7785229866
H             0.6036933007        0.4335898528        0.2785229866
H            -0.1036933007       -0.0664101472        0.7785229866
H             0.1036933007        0.0664101472        0.2785229866
C             0.7257624417        0.5184493815        0.6135164852
C             0.2742375583        0.4815506185        0.1135164852
C             0.2257624417       -0.0184493815        0.6135164852
C            -0.2257624417        0.0184493815        0.1135164852
C             0.7542694822        0.2313226162        0.6576798343
C             0.2457305178        0.7686773838        0.1576798343
C             0.2542694822        0.2686773838        0.6576798343
C            -0.2542694822       -0.2686773838        0.1576798343
H             0.7305044377        0.1256232000        0.6948410721
H             0.2694955623        0.8743768000        0.1948410721
H             0.2305044377        0.3743768000        0.6948410721
H            -0.2305044377       -0.3743768000        0.1948410721
H             0.8126155508        0.2638078256        0.6931802252
H             0.1873844492        0.7361921744        0.1931802252
H             0.3126155508        0.2361921744        0.6931802252
H            -0.3126155508       -0.2361921744        0.1931802252
H             0.7684819688        0.1981836700        0.5833103466
H             0.2315180312        0.8018163300        0.0833103466
H             0.2684819688        0.3018163300        0.5833103466
H            -0.2684819688       -0.3018163300        0.0833103466
H             0.4415559528        0.5146171535        0.5164773879
H             0.5584440472        0.4853828465        0.0164773879
H            -0.0584440472       -0.0146171535        0.5164773879
H             0.0584440472        0.0146171535        0.0164773879
H             0.4023833452        0.2353302829        0.4771201310
H             0.5976166548        0.7646697171       -0.0228798690
H            -0.0976166548        0.2646697171        0.4771201310
H             0.0976166548       -0.2646697171       -0.0228798690
H             0.4957541950        0.0134390162        0.5266252166
H             0.5042458050        0.9865609838        0.0266252166
H            -0.0042458050        0.4865609838        0.5266252166
H             0.0042458050       -0.4865609838        0.0266252166
H             0.6284937702        0.0712231875        0.6088896364
H             0.3715062298        0.9287768125        0.1088896364
H             0.1284937702        0.4287768125        0.6088896364
H            -0.1284937702       -0.4287768125        0.1088896364



data_05_photodimer_d1.320_E5.328
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.879498442
_cell_length_b 13.405733510999999
_cell_length_c 18.286604216000001
_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             0.2599511520        0.2851799899        0.2368498582
C             0.7400488480        0.7148200101       -0.2631501418
C            -0.2400488480        0.2148200101        0.2368498582
C             0.2400488480       -0.2148200101       -0.2631501418
C             0.1823618038        0.2750914930        0.1686949767
C             0.8176381962        0.7249085070       -0.3313050233
C            -0.3176381962        0.2249085070        0.1686949767
C             0.3176381962       -0.2249085070       -0.3313050233
C             0.0660928805        0.3460439668        0.1446410709
C             0.9339071195        0.6539560332       -0.3553589291
C            -0.4339071195        0.1539560332        0.1446410709
C             0.4339071195       -0.1539560332       -0.3553589291
C             0.0248589396        0.4259865782        0.1900134902
C             0.9751410604        0.5740134218       -0.3099865098
C            -0.4751410604        0.0740134218        0.1900134902
C             0.4751410604       -0.0740134218       -0.3099865098
C             0.5808686239        0.4880842110        0.2191649825
C             0.4191313761        0.5119157890       -0.2808350175
C             0.0808686239        0.0119157890        0.2191649825
C            -0.0808686239       -0.0119157890       -0.2808350175
C             0.5900870573        0.5267523955        0.1483882364
C             0.4099129427        0.4732476045       -0.3516117636
C             0.0900870573       -0.0267523955        0.1483882364
C            -0.0900870573        0.0267523955       -0.3516117636
C             0.4695229067        0.5958533688        0.1252591791
C             0.5304770933        0.4041466312       -0.3747408209
C            -0.0304770933       -0.0958533688        0.1252591791
C             0.0304770933        0.0958533688       -0.3747408209
C             0.3396213108        0.6254498242        0.1725007901
C             0.6603786892        0.3745501758       -0.3274992099
C            -0.1603786892       -0.1254498242        0.1725007901
C             0.1603786892        0.1254498242       -0.3274992099
C             0.3092667488        0.3853457484        0.3546142089
C             0.6907332512        0.6146542516       -0.1453857911
C            -0.1907332512        0.1146542516        0.3546142089
C             0.1907332512       -0.1146542516       -0.1453857911
C             0.4406187481        0.4784743046        0.3438363098
C             0.5593812519        0.5215256954       -0.1561636902
C            -0.0593812519        0.0215256954        0.3438363098
C             0.0593812519       -0.0215256954       -0.1561636902
C             0.2211044757        0.3656498302        0.2819496775
C             0.7788955243        0.6343501698       -0.2180503225
C            -0.2788955243        0.1343501698        0.2819496775
C             0.2788955243       -0.1343501698       -0.2180503225
C             0.1000606875        0.4356300827        0.2585369591
C             0.8999393125        0.5643699173       -0.2414630409
C            -0.3999393125        0.0643699173        0.2585369591
C             0.3999393125       -0.0643699173       -0.2414630409
C             0.4512338565        0.5171381750        0.2664566975
C             0.5487661435        0.4828618250       -0.2335433025
C            -0.0487661435       -0.0171381750        0.2664566975
C             0.0487661435        0.0171381750       -0.2335433025
C             0.1710985400        0.4137379382        0.4091893380
C             0.8289014600        0.5862620618       -0.0908106620
C            -0.3289014600        0.0862620618        0.4091893380
C             0.3289014600       -0.0862620618       -0.0908106620
C             0.4153535935        0.2969258089        0.3805405760
C             0.5846464065        0.7030741911       -0.1194594240
C            -0.0846464065        0.2030741911        0.3805405760
C             0.0846464065       -0.2030741911       -0.1194594240
H             0.3531430402        0.2300871429        0.2538155526
H             0.6468569598        0.7699128571       -0.2461844474
H            -0.1468569598        0.2699128571        0.2538155526
H             0.1468569598       -0.2699128571       -0.2461844474
H             0.2144537927        0.2114428710        0.1346086844
H             0.7855462073        0.7885571290       -0.3653913156
H            -0.2855462073        0.2885571290        0.1346086844
H             0.2855462073       -0.2885571290       -0.3653913156
H             0.0057869246        0.3393662599        0.0913117600
H             0.9942130754        0.6606337401       -0.4086882400
H            -0.4942130754        0.1606337401        0.0913117600
H             0.4942130754       -0.1606337401       -0.4086882400
H             0.9343192679        0.4821287386        0.1719260724
H             0.0656807321        0.5178712614       -0.3280739276
H             0.4343192679        0.0178712614        0.1719260724
H            -0.4343192679       -0.0178712614       -0.3280739276
H             0.6747711925        0.4342113963        0.2379440711
H             0.3252288075        0.5657886037       -0.2620559289
H             0.1747711925        0.0657886037        0.2379440711
H            -0.1747711925       -0.0657886037       -0.2620559289
H             0.6902314287        0.5032382952        0.1111695019
H             0.3097685713        0.4967617048       -0.3888304981
H             0.1902314287       -0.0032382952        0.1111695019
H            -0.1902314287        0.0032382952       -0.3888304981
H             0.4763648630        0.6270192360        0.0702971572
H             0.5236351370        0.3729807640       -0.4297028428
H            -0.0236351370       -0.1270192360        0.0702971572
H             0.0236351370        0.1270192360       -0.4297028428
H             0.2472649207        0.6800411011        0.1536629824
H             0.7527350793        0.3199588989       -0.3463370176
H            -0.2527350793       -0.1800411011        0.1536629824
H             0.2527350793        0.1800411011       -0.3463370176
H             0.5650820063        0.4482338247        0.3590090490
H             0.4349179937        0.5517661753       -0.1409909510
H             0.0650820063        0.0517661753        0.3590090490
H            -0.0650820063       -0.0517661753       -0.1409909510
H             0.5137425822        0.2787767606        0.3403902930
H             0.4862574178        0.7212232394       -0.1596097070
H             0.0137425822        0.2212232394        0.3403902930
H            -0.0137425822       -0.2212232394       -0.1596097070
H             0.4801656855        0.3147614138        0.4319702142
H             0.5198343145        0.6852385862       -0.0680297858
H            -0.0198343145        0.1852385862        0.4319702142
H             0.0198343145       -0.1852385862       -0.0680297858
H             0.3384425160        0.2297554187        0.3894760242
H             0.6615574840        0.7702445813       -0.1105239758
H            -0.1615574840        0.2702445813        0.3894760242
H             0.1615574840       -0.2702445813       -0.1105239758
C             0.0591029113        0.5215554186        0.3083965959
C             0.9408970887        0.4784445814       -0.1916034041
C            -0.4408970887       -0.0215554186        0.3083965959
C             0.4408970887        0.0215554186       -0.1916034041
C             0.1904450846        0.6146906080        0.2976400907
C             0.8095549154        0.3853093920       -0.2023599093
C            -0.3095549154       -0.1146906080        0.2976400907
C             0.3095549154        0.1146906080       -0.2023599093
C             0.2785915798        0.6343556985        0.3703173968
C             0.7214084202        0.3656443015       -0.1296826032
C            -0.2214084202       -0.1343556985        0.3703173968
C             0.2214084202        0.1343556985       -0.1296826032
C             0.2396339534        0.7147564565        0.4154692510
C             0.7603660466        0.2852435435       -0.0845307490
C            -0.2603660466       -0.2147564565        0.4154692510
C             0.2603660466        0.2147564565       -0.0845307490
C             0.3171788314        0.7247912423        0.4836393066
C             0.6828211686        0.2752087577       -0.0163606934
C            -0.1828211686       -0.2247912423        0.4836393066
C             0.1828211686        0.2247912423       -0.0163606934
C             0.4335391335        0.6538630489        0.5076488105
C             0.5664608665        0.3461369511        0.0076488105
C            -0.0664608665       -0.1538630489        0.5076488105
C             0.0664608665        0.1538630489        0.0076488105
C             0.4748615283        0.5739818873        0.4622349082
C             0.5251384717        0.4260181127       -0.0377650918
C            -0.0251384717       -0.0739818873        0.4622349082
C             0.0251384717        0.0739818873       -0.0377650918
C             0.3996701597        0.5643839564        0.3937066230
C             0.6003298403        0.4356160436       -0.1062933770
C            -0.1003298403       -0.0643839564        0.3937066230
C             0.1003298403        0.0643839564       -0.1062933770
C             0.1600881979        0.3746249359        0.4797527195
C             0.8399118021        0.6253750641       -0.0202472805
C            -0.3399118021        0.1253750641        0.4797527195
C             0.3399118021       -0.1253750641       -0.0202472805
C             0.0302409726        0.4042742047        0.5270030769
C             0.9697590274        0.5957257953        0.0270030769
C            -0.4697590274        0.0957257953        0.5270030769
C             0.4697590274       -0.0957257953        0.0270030769
C             0.9097205305        0.4734040220        0.5038756390
C             0.0902794695        0.5265959780        0.0038756390
C             0.4097205305        0.0265959780        0.5038756390
C            -0.4097205305       -0.0265959780        0.0038756390
C             0.9189034590        0.5120261789        0.4330847278
C             0.0810965410        0.4879738211       -0.0669152722
C             0.4189034590       -0.0120261789        0.4330847278
C            -0.4189034590        0.0120261789       -0.0669152722
C             0.0484789125        0.4829137791        0.3857827398
C             0.9515210875        0.5170862209       -0.1142172602
C            -0.4515210875        0.0170862209        0.3857827398
C             0.4515210875       -0.0170862209       -0.1142172602
H             0.9346422293        0.5517900741        0.2932120596
H             0.0653577707        0.4482099259       -0.2067879404
H             0.4346422293       -0.0517900741        0.2932120596
H            -0.4346422293        0.0517900741       -0.2067879404
H             0.8250414710        0.5659248860        0.4143064966
H             0.1749585290        0.4340751140       -0.0856935034
H             0.3250414710       -0.0659248860        0.4143064966
H            -0.3250414710        0.0659248860       -0.0856935034
H             0.8096478022        0.4969791502        0.5411089840
H             0.1903521978        0.5030208498        0.0411089840
H             0.3096478022        0.0030208498        0.5411089840
H            -0.3096478022       -0.0030208498        0.0411089840
H             0.0234088153        0.3731321959        0.5819722007
H             0.9765911847        0.6268678041        0.0819722007
H            -0.4765911847        0.1268678041        0.5819722007
H             0.4765911847       -0.1268678041        0.0819722007
H             0.2524251067        0.3200226027        0.4985916094
H             0.7475748933        0.6799773973       -0.0014083906
H            -0.2475748933        0.1799773973        0.4985916094
H             0.2475748933       -0.1799773973       -0.0014083906
C             0.3286061681        0.5863133082        0.2430577978
C             0.6713938319        0.4136866918       -0.2569422022
C            -0.1713938319       -0.0863133082        0.2430577978
C             0.1713938319        0.0863133082       -0.2569422022
C             0.0843592885        0.7031197683        0.2717309147
C             0.9156407115        0.2968802317       -0.2282690853
C            -0.4156407115       -0.2031197683        0.2717309147
C             0.4156407115        0.2031197683       -0.2282690853
H             0.9859548733        0.7212502288        0.3118788782
H             0.0140451267        0.2787497712       -0.1881211218
H             0.4859548733       -0.2212502288        0.3118788782
H            -0.4859548733        0.2212502288       -0.1881211218
H             0.0195652055        0.6853033000        0.2202937553
H             0.9804347945        0.3146967000       -0.2797062447
H            -0.4804347945       -0.1853033000        0.2202937553
H             0.4804347945        0.1853033000       -0.2797062447
H             0.1612660947        0.7702968320        0.2628154082
H             0.8387339053        0.2297031680       -0.2371845918
H            -0.3387339053       -0.2702968320        0.2628154082
H             0.3387339053        0.2702968320       -0.2371845918
H             0.5654362583        0.5178434380        0.4802953294
H             0.4345637417        0.4821565620       -0.0197046706
H             0.0654362583       -0.0178434380        0.4802953294
H            -0.0654362583        0.0178434380       -0.0197046706
H             0.4938301212        0.6604966113        0.5609832955
H             0.5061698788        0.3395033887        0.0609832955
H            -0.0061698788       -0.1604966113        0.5609832955
H             0.0061698788        0.1604966113        0.0609832955
H             0.2849786727        0.7883755329        0.5177741847
H             0.7150213273        0.2116244671        0.0177741847
H            -0.2150213273       -0.2883755329        0.5177741847
H             0.2150213273        0.2883755329        0.0177741847
H             0.1463738111        0.7698271618        0.3985374370
H             0.8536261889        0.2301728382       -0.1014625630
H            -0.3536261889       -0.2698271618        0.3985374370
H             0.3536261889        0.2698271618       -0.1014625630



data_06_photodimer_d1.328_E5.574
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.725205855
_cell_length_b 17.689759587000001
_cell_length_c 7.9099628190000004
_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             0.6912786262        0.3881872247        0.4548491588
C            -0.1912786262        0.6118127753        0.9548491588
C             0.3087213738       -0.1118127753        0.0451508412
C             0.1912786262        0.1118127753       -0.4548491588
C             0.6952208255        0.3164555904       -0.4720681097
C            -0.1952208255        0.6835444096        0.0279318903
C             0.3047791745       -0.1835444096        0.9720681097
C             0.1952208255        0.1835444096        0.4720681097
C             0.6315391116        0.2968452493       -0.3424627639
C            -0.1315391116        0.7031547507        0.1575372361
C             0.3684608884       -0.2031547507        0.8424627639
C             0.1315391116        0.2031547507        0.3424627639
C             0.5629041917        0.3495605736       -0.2874336163
C            -0.0629041917        0.6504394264        0.2125663837
C             0.4370958083       -0.1504394264        0.7874336163
C             0.0629041917        0.1504394264        0.2874336163
C             0.4867610543        0.3964153494        0.1613585472
C             0.0132389457        0.6035846506        0.6613585472
C             0.5132389457       -0.1035846506        0.3386414528
C            -0.0132389457        0.1035846506       -0.1613585472
C             0.4426410785        0.3254553313        0.1554653231
C             0.0573589215        0.6745446687        0.6554653231
C             0.5573589215       -0.1745446687        0.3445346769
C            -0.0573589215        0.1745446687       -0.1554653231
C             0.3782657745        0.3043348387        0.2829281191
C             0.1217342255        0.6956651613        0.7829281191
C             0.6217342255       -0.1956651613        0.2170718809
C            -0.1217342255        0.1956651613       -0.2829281191
C             0.3573585170        0.3542660625        0.4148203930
C             0.1426414830        0.6457339375        0.9148203930
C             0.6426414830       -0.1457339375        0.0851796070
C            -0.1426414830        0.1457339375       -0.4148203930
C             0.6125395916        0.5195818041        0.4319280481
C            -0.1125395916        0.4804181959        0.9319280481
C             0.3874604084        0.0195818041        0.0680719519
C             0.1125395916       -0.0195818041       -0.4319280481
C             0.5170100683        0.5215678669        0.3081521471
C            -0.0170100683        0.4784321331        0.8081521471
C             0.4829899317        0.0215678669        0.1918478529
C             0.0170100683       -0.0215678669       -0.3081521471
C             0.6226994575        0.4409574474       -0.4909713254
C            -0.1226994575        0.5590425526        0.0090286746
C             0.3773005425       -0.0590425526        0.9909713254
C             0.1226994575        0.0590425526        0.4909713254
C             0.5575731169        0.4208916190       -0.3614156376
C            -0.0575731169        0.5791083810        0.1385843624
C             0.4424268831       -0.0791083810        0.8614156376
C             0.0575731169        0.0791083810        0.3614156376
C             0.4677698378        0.4457676430        0.2946525510
C             0.0322301622        0.5542323570        0.7946525510
C             0.5322301622       -0.0542323570        0.2053474490
C            -0.0322301622        0.0542323570       -0.2946525510
C             0.5977123239        0.5751357981       -0.4228319156
C            -0.0977123239        0.4248642019        0.0771680844
C             0.4022876761        0.0751357981        0.9228319156
C             0.0977123239       -0.0751357981        0.4228319156
C             0.6997351404        0.5400572288        0.3213729008
C            -0.1997351404        0.4599427712        0.8213729008
C             0.3002648596        0.0400572288        0.1786270992
C             0.1997351404       -0.0400572288       -0.3213729008
H             0.7425973668        0.4020237932        0.3549350253
H            -0.2425973668        0.5979762068        0.8549350253
H             0.2574026332       -0.0979762068        0.1450649747
H             0.2425973668        0.0979762068       -0.3549350253
H             0.7486424163        0.2760910800        0.4817821259
H            -0.2486424163        0.7239089200        0.9817821259
H             0.2513575837       -0.2239089200        0.0182178741
H             0.2486424163        0.2239089200       -0.4817821259
H             0.6343879345        0.2410344297       -0.2847945376
H            -0.1343879345        0.7589655703        0.2152054624
H             0.3656120655       -0.2589655703        0.7847945376
H             0.1343879345        0.2589655703        0.2847945376
H             0.5117311307        0.3345711737       -0.1877552554
H            -0.0117311307        0.6654288263        0.3122447446
H             0.4882688693       -0.1654288263        0.6877552554
H             0.0117311307        0.1654288263        0.1877552554
H             0.5380763444        0.4133176845        0.0631010398
H            -0.0380763444        0.5866823155        0.5631010398
H             0.4619236556       -0.0866823155        0.4368989602
H             0.0380763444        0.0866823155       -0.0631010398
H             0.4588307998        0.2862923914        0.0532308784
H             0.0411692002        0.7137076086        0.5532308784
H             0.5411692002       -0.2137076086        0.4467691216
H            -0.0411692002        0.2137076086       -0.0532308784
H             0.3435426615        0.2489972025        0.2797334145
H             0.1564573385        0.7510027975        0.7797334145
H             0.6564573385       -0.2510027975        0.2202665855
H            -0.1564573385        0.2510027975       -0.2797334145
H             0.3057979953        0.3374588501       -0.4877072655
H             0.1942020047        0.6625411499        0.0122927345
H             0.6942020047       -0.1625411499        0.9877072655
H            -0.1942020047        0.1625411499        0.4877072655
H             0.5457956203        0.5372527992        0.1837274630
H            -0.0457956203        0.4627472008        0.6837274630
H             0.4542043797        0.0372527992        0.3162725370
H             0.0457956203       -0.0372527992       -0.1837274630
H             0.7073515161        0.4997047015        0.2172026380
H            -0.2073515161        0.5002952985        0.7172026380
H             0.2926484839       -0.0002952985        0.2827973620
H             0.2073515161        0.0002952985       -0.2172026380
H             0.6905350385        0.5958815065        0.2637478938
H            -0.1905350385        0.4041184935        0.7637478938
H             0.3094649615        0.0958815065        0.2362521062
H             0.1905350385       -0.0958815065       -0.2637478938
H             0.7683330868        0.5400124541        0.3925782619
H            -0.2683330868        0.4599875459        0.8925782619
H             0.2316669132        0.0400124541        0.1074217381
H             0.2683330868       -0.0400124541       -0.3925782619
C             0.4829677866        0.4785013552       -0.3079279411
C             0.0170322134        0.5214986448        0.1920720589
C             0.5170322134       -0.0214986448        0.8079279411
C            -0.0170322134        0.0214986448        0.3079279411
C             0.3874323268        0.4805045915       -0.4316957717
C             0.1125676732        0.5194954085        0.0683042283
C             0.6125676732       -0.0194954085        0.9316957717
C            -0.1125676732        0.0194954085        0.4316957717
C             0.3772832616        0.5591257856        0.4911717319
C             0.1227167384        0.4408742144        0.9911717319
C             0.6227167384        0.0591257856        0.0088282681
C            -0.1227167384       -0.0591257856       -0.4911717319
C             0.3086902161        0.6118953368       -0.4547015487
C             0.1913097839        0.3881046632        0.0452984513
C             0.6913097839        0.1118953368        0.9547015487
C            -0.1913097839       -0.1118953368        0.4547015487
C             0.3047409386        0.6836178227        0.4721716542
C             0.1952590614        0.3163821773        0.9721716542
C             0.6952590614        0.1836178227        0.0278283458
C            -0.1952590614       -0.1836178227       -0.4721716542
C             0.3684347415        0.7032249647        0.3425828754
C             0.1315652585        0.2967750353        0.8425828754
C             0.6315652585        0.2032249647        0.1574171246
C            -0.1315652585       -0.2032249647       -0.3425828754
C             0.4370774976        0.6505075204        0.2875932261
C             0.0629225024        0.3494924796        0.7875932261
C             0.5629225024        0.1505075204        0.2124067739
C            -0.0629225024       -0.1505075204       -0.2875932261
C             0.4424084575        0.5791833355        0.3616098465
C             0.0575915425        0.4208166645        0.8616098465
C             0.5575915425        0.0791833355        0.1383901535
C            -0.0575915425       -0.0791833355       -0.3616098465
C             0.6425830583        0.6458192567       -0.4145834314
C            -0.1425830583        0.3541807433        0.0854165686
C             0.3574169417        0.1458192567        0.9145834314
C             0.1425830583       -0.1458192567        0.4145834314
C             0.6216732736        0.6957490508       -0.2826922865
C            -0.1216732736        0.3042509492        0.2173077135
C             0.3783267264        0.1957490508        0.7826922865
C             0.1216732736       -0.1957490508        0.2826922865
C             0.5573032687        0.6746215206       -0.1552260675
C            -0.0573032687        0.3253784794        0.3447739325
C             0.4426967313        0.1746215206        0.6552260675
C             0.0573032687       -0.1746215206        0.1552260675
C             0.5131990777        0.6036555304       -0.1611104739
C            -0.0131990777        0.3963444696        0.3388895261
C             0.4868009223        0.1036555304        0.6611104739
C             0.0131990777       -0.1036555304        0.1611104739
C             0.5321981373        0.5543033479       -0.2944021742
C            -0.0321981373        0.4456966521        0.2055978258
C             0.4678018627        0.0543033479        0.7944021742
C             0.0321981373       -0.0543033479        0.2944021742
H             0.4541866254        0.4627983823       -0.1835113010
H             0.0458133746        0.5372016177        0.3164886990
H             0.5458133746       -0.0372016177        0.6835113010
H            -0.0458133746        0.0372016177        0.1835113010
H             0.4618869222        0.5867528408       -0.0628468803
H             0.0381130778        0.4132471592        0.4371531197
H             0.5381130778        0.0867528408        0.5628468803
H            -0.0381130778       -0.0867528408        0.0628468803
H             0.5410997008        0.7137867003       -0.0530032540
H            -0.0410997008        0.2862132997        0.4469967460
H             0.4589002992        0.2137867003        0.5530032540
H             0.0410997008       -0.2137867003        0.0530032540
H             0.6563835137        0.7510919112       -0.2795104168
H            -0.1563835137        0.2489080888        0.2204895832
H             0.3436164863        0.2510919112        0.7795104168
H             0.1563835137       -0.2510919112        0.2795104168
H             0.6941277774        0.6626332688        0.4879275513
H            -0.1941277774        0.3373667312        0.9879275513
H             0.3058722226        0.1626332688        0.0120724487
H             0.1941277774       -0.1626332688       -0.4879275513
C             0.4022456603        0.4249434115        0.4230747660
C             0.0977543397        0.5750565885        0.9230747660
C             0.5977543397       -0.0750565885        0.0769252340
C            -0.0977543397        0.0750565885       -0.4230747660
C             0.3002331058        0.4600532154       -0.3211253361
C             0.1997668942        0.5399467846        0.1788746639
C             0.6997668942       -0.0399467846        0.8211253361
C            -0.1997668942        0.0399467846        0.3211253361
H             0.2926371609        0.5004125412       -0.2169618243
H             0.2073628391        0.4995874588        0.2830381757
H             0.7073628391        0.0004125412        0.7169618243
H            -0.2073628391       -0.0004125412        0.2169618243
H             0.3094113459        0.4042284430       -0.2634931208
H             0.1905886541        0.5957715570        0.2365068792
H             0.6905886541       -0.0957715570        0.7634931208
H            -0.1905886541        0.0957715570        0.2634931208
H             0.2316318553        0.4601155385       -0.3923209607
H             0.2683681447        0.5398844615        0.1076790393
H             0.7683681447       -0.0398844615        0.8923209607
H            -0.2683681447        0.0398844615        0.3923209607
H             0.4882513498        0.6654873977        0.1879104589
H             0.0117486502        0.3345126023        0.6879104589
H             0.5117486502        0.1654873977        0.3120895411
H            -0.0117486502       -0.1654873977       -0.1879104589
H             0.3655885241        0.7590328697        0.2848969501
H             0.1344114759        0.2409671303        0.7848969501
H             0.6344114759        0.2590328697        0.2151030499
H            -0.1344114759       -0.2590328697       -0.2848969501
H             0.2513034536        0.7239798118       -0.4817257939
H             0.2486965464        0.2760201882        0.0182742061
H             0.7486965464        0.2239798118        0.9817257939
H            -0.2486965464       -0.2239798118        0.4817257939
H             0.2573623583        0.5980627992       -0.3548018438
H             0.2426376417        0.4019372008        0.1451981562
H             0.7426376417        0.0980627992        0.8548018438
H            -0.2426376417       -0.0980627992        0.3548018438



data_07_photodimer_d1.350_E5.787
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.119588139000001
_cell_length_b 27.577960113
_cell_length_c 8.5004857529999995
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.6441355538        0.4234742020       -0.1683747679
C            -0.1441355538        0.5765257980        0.3316252321
C             0.3558644462       -0.0765257980        0.6683747679
C             0.1441355538        0.0765257980        0.1683747679
C             0.3558644462        0.5765257980        0.1683747679
C             0.1441355538        0.4234742020        0.6683747679
C             0.6441355538        0.0765257980        0.3316252321
C            -0.1441355538       -0.0765257980       -0.1683747679
C             0.7184673254        0.4453725035       -0.1233424266
C            -0.2184673254        0.5546274965        0.3766575734
C             0.2815326746       -0.0546274965        0.6233424266
C             0.2184673254        0.0546274965        0.1233424266
C             0.2815326746        0.5546274965        0.1233424266
C             0.2184673254        0.4453725035        0.6233424266
C             0.7184673254        0.0546274965        0.3766575734
C            -0.2184673254       -0.0546274965       -0.1233424266
C             0.7768681067        0.4584703086       -0.2363563273
C            -0.2768681067        0.5415296914        0.2636436727
C             0.2231318933       -0.0415296914        0.7363563273
C             0.2768681067        0.0415296914        0.2363563273
C             0.2231318933        0.5415296914        0.2363563273
C             0.2768681067        0.4584703086        0.7363563273
C             0.7768681067        0.0415296914        0.2636436727
C            -0.2768681067       -0.0415296914       -0.2363563273
C             0.7606906056        0.4491996024       -0.3946450166
C            -0.2606906056        0.5508003976        0.1053549834
C             0.2393093944       -0.0508003976        0.8946450166
C             0.2606906056        0.0508003976        0.3946450166
C             0.2393093944        0.5508003976        0.3946450166
C             0.2606906056        0.4491996024        0.8946450166
C             0.7606906056        0.0508003976        0.1053549834
C            -0.2606906056       -0.0508003976       -0.3946450166
C             0.6720145159        0.2928912537       -0.2583718699
C            -0.1720145159        0.7071087463        0.2416281301
C             0.3279854841       -0.2071087463        0.7583718699
C             0.1720145159        0.2071087463        0.2583718699
C             0.3279854841        0.7071087463        0.2583718699
C             0.1720145159        0.2928912537        0.7583718699
C             0.6720145159        0.2071087463        0.2416281301
C            -0.1720145159       -0.2071087463       -0.2583718699
C             0.7544944016        0.2829386269       -0.2208719652
C            -0.2544944016        0.7170613731        0.2791280348
C             0.2455055984       -0.2170613731        0.7208719652
C             0.2544944016        0.2170613731        0.2208719652
C             0.2455055984        0.7170613731        0.2208719652
C             0.2544944016        0.2829386269        0.7208719652
C             0.7544944016        0.2170613731        0.2791280348
C            -0.2544944016       -0.2170613731       -0.2208719652
C             0.8171538721        0.2996431804       -0.3198434765
C            -0.3171538721        0.7003568196        0.1801565235
C             0.1828461279       -0.2003568196        0.8198434765
C             0.3171538721        0.2003568196        0.3198434765
C             0.1828461279        0.7003568196        0.3198434765
C             0.3171538721        0.2996431804        0.8198434765
C             0.8171538721        0.2003568196        0.1801565235
C            -0.3171538721       -0.2003568196       -0.3198434765
C             0.7973175381        0.3244791951       -0.4578568775
C            -0.2973175381        0.6755208049        0.0421431225
C             0.2026824619       -0.1755208049        0.9578568775
C             0.2973175381        0.1755208049        0.4578568775
C             0.2026824619        0.6755208049        0.4578568775
C             0.2973175381        0.3244791951        0.9578568775
C             0.7973175381        0.1755208049        0.0421431225
C            -0.2973175381       -0.1755208049       -0.4578568775
C             0.5468663065        0.3907257066       -0.3834733133
C            -0.0468663065        0.6092742934        0.1165266867
C             0.4531336935       -0.1092742934        0.8834733133
C             0.0468663065        0.1092742934        0.3834733133
C             0.4531336935        0.6092742934        0.3834733133
C             0.0468663065        0.3907257066        0.8834733133
C             0.5468663065        0.1092742934        0.1165266867
C            -0.0468663065       -0.1092742934       -0.3834733133
C             0.5647140850        0.3341858699       -0.4306045793
C            -0.0647140850        0.6658141301        0.0693954207
C             0.4352859150       -0.1658141301        0.9306045793
C             0.0647140850        0.1658141301        0.4306045793
C             0.4352859150        0.6658141301        0.4306045793
C             0.0647140850        0.3341858699        0.9306045793
C             0.5647140850        0.1658141301        0.0693954207
C            -0.0647140850       -0.1658141301       -0.4306045793
C             0.6268568493        0.4147471545       -0.3265939582
C            -0.1268568493        0.5852528455        0.1734060418
C             0.3731431507       -0.0852528455        0.8265939582
C             0.1268568493        0.0852528455        0.3265939582
C             0.3731431507        0.5852528455        0.3265939582
C             0.1268568493        0.4147471545        0.8265939582
C             0.6268568493        0.0852528455        0.1734060418
C            -0.1268568493       -0.0852528455       -0.3265939582
C             0.6862923228        0.4276322406       -0.4400227624
C            -0.1862923228        0.5723677594        0.0599772376
C             0.3137076772       -0.0723677594        0.9400227624
C             0.1862923228        0.0723677594        0.4400227624
C             0.3137076772        0.5723677594        0.4400227624
C             0.1862923228        0.4276322406        0.9400227624
C             0.6862923228        0.0723677594        0.0599772376
C            -0.1862923228       -0.0723677594       -0.4400227624
C             0.6521629177        0.3190050521       -0.3934582731
C            -0.1521629177        0.6809949479        0.1065417269
C             0.3478370823       -0.1809949479        0.8934582731
C             0.1521629177        0.1809949479        0.3934582731
C             0.3478370823        0.6809949479        0.3934582731
C             0.1521629177        0.3190050521        0.8934582731
C             0.6521629177        0.1809949479        0.1065417269
C            -0.1521629177       -0.1809949479       -0.3934582731
C             0.5186560938        0.4184617860        0.4706503483
C            -0.0186560938        0.5815382140        0.9706503483
C             0.4813439062       -0.0815382140        0.0293496517
C             0.0186560938        0.0815382140       -0.4706503483
C             0.4813439062        0.5815382140       -0.4706503483
C             0.0186560938        0.4184617860        0.0293496517
C             0.5186560938        0.0815382140        0.9706503483
C            -0.0186560938       -0.0815382140        0.4706503483
C             0.4803928786        0.3904676328       -0.2552984590
C             0.0196071214        0.6095323672        0.2447015410
C             0.5196071214       -0.1095323672        0.7552984590
C            -0.0196071214        0.1095323672        0.2552984590
C             0.5196071214        0.6095323672        0.2552984590
C            -0.0196071214        0.3904676328        0.7552984590
C             0.4803928786        0.1095323672        0.2447015410
C             0.0196071214       -0.1095323672       -0.2552984590
H             0.5995429153        0.4132217189       -0.0783787869
H            -0.0995429153        0.5867782811        0.4216212131
H             0.4004570847       -0.0867782811        0.5783787869
H             0.0995429153        0.0867782811        0.0783787869
H             0.4004570847        0.5867782811        0.0783787869
H             0.0995429153        0.4132217189        0.5783787869
H             0.5995429153        0.0867782811        0.4216212131
H            -0.0995429153       -0.0867782811       -0.0783787869
H             0.7308775374        0.4524748267        0.0004514753
H            -0.2308775374        0.5475251733        0.5004514753
H             0.2691224626       -0.0475251733        0.4995485247
H             0.2308775374        0.0475251733       -0.0004514753
H             0.2691224626        0.5475251733       -0.0004514753
H             0.2308775374        0.4524748267        0.4995485247
H             0.7308775374        0.0475251733        0.5004514753
H            -0.2308775374       -0.0475251733        0.0004514753
H             0.8348260527        0.4755325815       -0.2013629899
H            -0.3348260527        0.5244674185        0.2986370101
H             0.1651739473       -0.0244674185        0.7013629899
H             0.3348260527        0.0244674185        0.2013629899
H             0.1651739473        0.5244674185        0.2013629899
H             0.3348260527        0.4755325815        0.7013629899
H             0.8348260527        0.0244674185        0.2986370101
H            -0.3348260527       -0.0244674185       -0.2013629899
H             0.8064368400        0.4584389374       -0.4841351728
H            -0.3064368400        0.5415610626        0.0158648272
H             0.1935631600       -0.0415610626        0.9841351728
H             0.3064368400        0.0415610626        0.4841351728
H             0.1935631600        0.5415610626        0.4841351728
H             0.3064368400        0.4584389374        0.9841351728
H             0.8064368400        0.0415610626        0.0158648272
H            -0.3064368400       -0.0415610626       -0.4841351728
H             0.6225753569        0.2798978728       -0.1821278631
H            -0.1225753569        0.7201021272        0.3178721369
H             0.3774246431       -0.2201021272        0.6821278631
H             0.1225753569        0.2201021272        0.1821278631
H             0.3774246431        0.7201021272        0.1821278631
H             0.1225753569        0.2798978728        0.6821278631
H             0.6225753569        0.2201021272        0.3178721369
H            -0.1225753569       -0.2201021272       -0.1821278631
H             0.7689505474        0.2624792432       -0.1147400470
H            -0.2689505474        0.7375207568        0.3852599530
H             0.2310494526       -0.2375207568        0.6147400470
H             0.2689505474        0.2375207568        0.1147400470
H             0.2310494526        0.7375207568        0.1147400470
H             0.2689505474        0.2624792432        0.6147400470
H             0.7689505474        0.2375207568        0.3852599530
H            -0.2689505474       -0.2375207568       -0.1147400470
H             0.8820293185        0.2932752617       -0.2911014790
H            -0.3820293185        0.7067247383        0.2088985210
H             0.1179706815       -0.2067247383        0.7911014790
H             0.3820293185        0.2067247383        0.2911014790
H             0.1179706815        0.7067247383        0.2911014790
H             0.3820293185        0.2932752617        0.7911014790
H             0.8820293185        0.2067247383        0.2088985210
H            -0.3820293185       -0.2067247383       -0.2911014790
H             0.8472480746        0.3373317792        0.4671463230
H            -0.3472480746        0.6626682208        0.9671463230
H             0.1527519254       -0.1626682208        0.0328536770
H             0.3472480746        0.1626682208       -0.4671463230
H             0.1527519254        0.6626682208       -0.4671463230
H             0.3472480746        0.3373317792        0.0328536770
H             0.8472480746        0.1626682208        0.9671463230
H            -0.3472480746       -0.1626682208        0.4671463230
H             0.5216555623        0.3128441204       -0.3587286198
H            -0.0216555623        0.6871558796        0.1412713802
H             0.4783444377       -0.1871558796        0.8587286198
H             0.0216555623        0.1871558796        0.3587286198
H             0.4783444377        0.6871558796        0.3587286198
H             0.0216555623        0.3128441204        0.8587286198
H             0.5216555623        0.1871558796        0.1412713802
H            -0.0216555623       -0.1871558796       -0.3587286198
H             0.5007385153        0.3696548150       -0.1525299099
H            -0.0007385153        0.6303451850        0.3474700901
H             0.4992614847       -0.1303451850        0.6525299099
H             0.0007385153        0.1303451850        0.1525299099
H             0.4992614847        0.6303451850        0.1525299099
H             0.0007385153        0.3696548150        0.6525299099
H             0.5007385153        0.1303451850        0.3474700901
H            -0.0007385153       -0.1303451850       -0.1525299099
H             0.4230295806        0.3736463140       -0.2975270679
H             0.0769704194        0.6263536860        0.2024729321
H             0.5769704194       -0.1263536860        0.7975270679
H            -0.0769704194        0.1263536860        0.2975270679
H             0.5769704194        0.6263536860        0.2975270679
H            -0.0769704194        0.3736463140        0.7975270679
H             0.4230295806        0.1263536860        0.2024729321
H             0.0769704194       -0.1263536860       -0.2975270679
H             0.4657537480        0.4274034624       -0.2163802027
H             0.0342462520        0.5725965376        0.2836197973
H             0.5342462520       -0.0725965376        0.7163802027
H            -0.0342462520        0.0725965376        0.2163802027
H             0.5342462520        0.5725965376        0.2163802027
H            -0.0342462520        0.4274034624        0.7163802027
H             0.4657537480        0.0725965376        0.2836197973
H             0.0342462520       -0.0725965376       -0.2163802027
C             0.6677324527        0.4158235845        0.3908485943
C            -0.1677324527        0.5841764155        0.8908485943
C             0.3322675473       -0.0841764155        0.1091514057
C             0.1677324527        0.0841764155       -0.3908485943
C             0.3322675473        0.5841764155       -0.3908485943
C             0.1677324527        0.4158235845        0.1091514057
C             0.6677324527        0.0841764155        0.8908485943
C            -0.1677324527       -0.0841764155        0.3908485943
C             0.6890563316        0.3593733337        0.3506847693
C            -0.1890563316        0.6406266663        0.8506847693
C             0.3109436684       -0.1406266663        0.1493152307
C             0.1890563316        0.1406266663       -0.3506847693
C             0.3109436684        0.6406266663       -0.3506847693
C             0.1890563316        0.3593733337        0.1493152307
C             0.6890563316        0.1406266663        0.8506847693
C            -0.1890563316       -0.1406266663        0.3506847693
C             0.6111194904        0.3343519739        0.2892426478
C            -0.1111194904        0.6656480261        0.7892426478
C             0.3888805096       -0.1656480261        0.2107573522
C             0.1111194904        0.1656480261       -0.2892426478
C             0.3888805096        0.6656480261       -0.2892426478
C             0.1111194904        0.3343519739        0.2107573522
C             0.6111194904        0.1656480261        0.7892426478
C            -0.1111194904       -0.1656480261        0.2892426478
C             0.5986687324        0.3228882130        0.1312198248
C            -0.0986687324        0.6771117870        0.6312198248
C             0.4013312676       -0.1771117870        0.3687801752
C             0.0986687324        0.1771117870       -0.1312198248
C             0.4013312676        0.6771117870       -0.1312198248
C             0.0986687324        0.3228882130        0.3687801752
C             0.5986687324        0.1771117870        0.6312198248
C            -0.0986687324       -0.1771117870        0.1312198248
C             0.5255195660        0.3004472033        0.0824513485
C            -0.0255195660        0.6995527967        0.5824513485
C             0.4744804340       -0.1995527967        0.4175486515
C             0.0255195660        0.1995527967       -0.0824513485
C             0.4744804340        0.6995527967       -0.0824513485
C             0.0255195660        0.3004472033        0.4175486515
C             0.5255195660        0.1995527967        0.5824513485
C            -0.0255195660       -0.1995527967        0.0824513485
C             0.4637998830        0.2895466254        0.1912227773
C             0.0362001170        0.7104533746        0.6912227773
C             0.5362001170       -0.2104533746        0.3087772227
C            -0.0362001170        0.2104533746       -0.1912227773
C             0.5362001170        0.7104533746       -0.1912227773
C            -0.0362001170        0.2895466254        0.3087772227
C             0.4637998830        0.2104533746        0.6912227773
C             0.0362001170       -0.2104533746        0.1912227773
C             0.4754387897        0.3011033137        0.3492922065
C             0.0245612103        0.6988966863        0.8492922065
C             0.5245612103       -0.1988966863        0.1507077935
C            -0.0245612103        0.1988966863       -0.3492922065
C             0.5245612103        0.6988966863       -0.3492922065
C            -0.0245612103        0.3011033137        0.1507077935
C             0.4754387897        0.1988966863        0.8492922065
C             0.0245612103       -0.1988966863        0.3492922065
C             0.5487021333        0.3231192518        0.3987868089
C            -0.0487021333        0.6768807482        0.8987868089
C             0.4512978667       -0.1768807482        0.1012131911
C             0.0487021333        0.1768807482       -0.3987868089
C             0.4512978667        0.6768807482       -0.3987868089
C             0.0487021333        0.3231192518        0.1012131911
C             0.5487021333        0.1768807482        0.8987868089
C            -0.0487021333       -0.1768807482        0.3987868089
C             0.4366062053        0.4321442440        0.4437522209
C             0.0633937947        0.5678557560        0.9437522209
C             0.5633937947       -0.0678557560        0.0562477791
C            -0.0633937947        0.0678557560       -0.4437522209
C             0.5633937947        0.5678557560       -0.4437522209
C            -0.0633937947        0.4321442440        0.0562477791
C             0.4366062053        0.0678557560        0.9437522209
C             0.0633937947       -0.0678557560        0.4437522209
C             0.4145104528        0.4575984422        0.3082413296
C             0.0854895472        0.5424015578        0.8082413296
C             0.5854895472       -0.0424015578        0.1917586704
C            -0.0854895472        0.0424015578       -0.3082413296
C             0.5854895472        0.5424015578       -0.3082413296
C            -0.0854895472        0.4575984422        0.1917586704
C             0.4145104528        0.0424015578        0.8082413296
C             0.0854895472       -0.0424015578        0.3082413296
C             0.4744791459        0.4687129348        0.1962792877
C             0.0255208541        0.5312870652        0.6962792877
C             0.5255208541       -0.0312870652        0.3037207123
C            -0.0255208541        0.0312870652       -0.1962792877
C             0.5255208541        0.5312870652       -0.1962792877
C            -0.0255208541        0.4687129348        0.3037207123
C             0.4744791459        0.0312870652        0.6962792877
C             0.0255208541       -0.0312870652        0.1962792877
C             0.5565856493        0.4547792179        0.2213935063
C            -0.0565856493        0.5452207821        0.7213935063
C             0.4434143507       -0.0452207821        0.2786064937
C             0.0565856493        0.0452207821       -0.2213935063
C             0.4434143507        0.5452207821       -0.2213935063
C             0.0565856493        0.4547792179        0.2786064937
C             0.5565856493        0.0452207821        0.7213935063
C            -0.0565856493       -0.0452207821        0.2213935063
C             0.5791718942        0.4300025887        0.3577501273
C            -0.0791718942        0.5699974113        0.8577501273
C             0.4208281058       -0.0699974113        0.1422498727
C             0.0791718942        0.0699974113       -0.3577501273
C             0.4208281058        0.5699974113       -0.3577501273
C             0.0791718942        0.4300025887        0.1422498727
C             0.5791718942        0.0699974113        0.8577501273
C            -0.0791718942       -0.0699974113        0.3577501273
H             0.7088266373        0.4371732308        0.3148970201
H            -0.2088266373        0.5628267692        0.8148970201
H             0.2911733627       -0.0628267692        0.1851029799
H             0.2088266373        0.0628267692       -0.3148970201
H             0.2911733627        0.5628267692       -0.3148970201
H             0.2088266373        0.4371732308        0.1851029799
H             0.7088266373        0.0628267692        0.8148970201
H            -0.2088266373       -0.0628267692        0.3148970201
H             0.6039925860        0.4635899613        0.1346731114
H            -0.1039925860        0.5364100387        0.6346731114
H             0.3960074140       -0.0364100387        0.3653268886
H             0.1039925860        0.0364100387       -0.1346731114
H             0.3960074140        0.5364100387       -0.1346731114
H             0.1039925860        0.4635899613        0.3653268886
H             0.6039925860        0.0364100387        0.6346731114
H            -0.1039925860       -0.0364100387        0.1346731114
H             0.4573309304        0.4886327791        0.0907603327
H             0.0426690696        0.5113672209        0.5907603327
H             0.5426690696       -0.0113672209        0.4092396673
H            -0.0426690696        0.0113672209       -0.0907603327
H             0.5426690696        0.5113672209       -0.0907603327
H            -0.0426690696        0.4886327791        0.4092396673
H             0.4573309304        0.0113672209        0.5907603327
H             0.0426690696       -0.0113672209        0.0907603327
H             0.3505962680        0.4692337193        0.2910399316
H             0.1494037320        0.5307662807        0.7910399316
H             0.6494037320       -0.0307662807        0.2089600684
H            -0.1494037320        0.0307662807       -0.2910399316
H             0.6494037320        0.5307662807       -0.2910399316
H            -0.1494037320        0.4692337193        0.2089600684
H             0.3505962680        0.0307662807        0.7910399316
H             0.1494037320       -0.0307662807        0.2910399316
H             0.3887426383        0.4229306913       -0.4714648784
H             0.1112573617        0.5770693087        0.0285351216
H             0.6112573617       -0.0770693087        0.9714648784
H            -0.1112573617        0.0770693087        0.4714648784
H             0.6112573617        0.5770693087        0.4714648784
H            -0.1112573617        0.4229306913        0.9714648784
H             0.3887426383        0.0770693087        0.0285351216
H             0.1112573617       -0.0770693087       -0.4714648784
C             0.7148861722        0.3333035967       -0.4983631552
C            -0.2148861722        0.6666964033        0.0016368448
C             0.2851138278       -0.1666964033        0.9983631552
C             0.2148861722        0.1666964033        0.4983631552
C             0.2851138278        0.6666964033        0.4983631552
C             0.2148861722        0.3333035967        0.9983631552
C             0.7148861722        0.1666964033        0.0016368448
C            -0.2148861722       -0.1666964033       -0.4983631552
C             0.7588288426        0.3592681704        0.2288582504
C            -0.2588288426        0.6407318296        0.7288582504
C             0.2411711574       -0.1407318296        0.2711417496
C             0.2588288426        0.1407318296       -0.2288582504
C             0.2411711574        0.6407318296       -0.2288582504
C             0.2588288426        0.3592681704        0.2711417496
C             0.7588288426        0.1407318296        0.7288582504
C            -0.2588288426       -0.1407318296        0.2288582504
H             0.7397215616        0.3779919783        0.1211486392
H            -0.2397215616        0.6220080217        0.6211486392
H             0.2602784384       -0.1220080217        0.3788513608
H             0.2397215616        0.1220080217       -0.1211486392
H             0.2602784384        0.6220080217       -0.1211486392
H             0.2397215616        0.3779919783        0.3788513608
H             0.7397215616        0.1220080217        0.6211486392
H            -0.2397215616       -0.1220080217        0.1211486392
H             0.8139045453        0.3781328592        0.2728482203
H            -0.3139045453        0.6218671408        0.7728482203
H             0.1860954547       -0.1218671408        0.2271517797
H             0.3139045453        0.1218671408       -0.2728482203
H             0.1860954547        0.6218671408       -0.2728482203
H             0.3139045453        0.3781328592        0.2271517797
H             0.8139045453        0.1218671408        0.7728482203
H            -0.3139045453       -0.1218671408        0.2728482203
H             0.7767933349        0.3221653363        0.1971599127
H            -0.2767933349        0.6778346637        0.6971599127
H             0.2232066651       -0.1778346637        0.3028400873
H             0.2767933349        0.1778346637       -0.1971599127
H             0.2232066651        0.6778346637       -0.1971599127
H             0.2767933349        0.3221653363        0.3028400873
H             0.7767933349        0.1778346637        0.6971599127
H            -0.2767933349       -0.1778346637        0.1971599127
H             0.4273098356        0.2927845876        0.4352626157
H             0.0726901644        0.7072154124        0.9352626157
H             0.5726901644       -0.2072154124        0.0647373843
H            -0.0726901644        0.2072154124       -0.4352626157
H             0.5726901644        0.7072154124       -0.4352626157
H            -0.0726901644        0.2927845876        0.0647373843
H             0.4273098356        0.2072154124        0.9352626157
H             0.0726901644       -0.2072154124        0.4352626157
H             0.4066656034        0.2722609213        0.1530997326
H             0.0933343966        0.7277390787        0.6530997326
H             0.5933343966       -0.2277390787        0.3469002674
H            -0.0933343966        0.2277390787       -0.1530997326
H             0.5933343966        0.7277390787       -0.1530997326
H            -0.0933343966        0.2722609213        0.3469002674
H             0.4066656034        0.2277390787        0.6530997326
H             0.0933343966       -0.2277390787        0.1530997326
H             0.5169764078        0.2907668395       -0.0405961077
H            -0.0169764078        0.7092331605        0.4594038923
H             0.4830235922       -0.2092331605        0.5405961077
H             0.0169764078        0.2092331605        0.0405961077
H             0.4830235922        0.7092331605        0.0405961077
H             0.0169764078        0.2907668395        0.5405961077
H             0.5169764078        0.2092331605        0.4594038923
H            -0.0169764078       -0.2092331605       -0.0405961077
H             0.6462235055        0.3309002842        0.0443804466
H            -0.1462235055        0.6690997158        0.5443804466
H             0.3537764945       -0.1690997158        0.4556195534
H             0.1462235055        0.1690997158       -0.0443804466
H             0.3537764945        0.6690997158       -0.0443804466
H             0.1462235055        0.3309002842        0.4556195534
H             0.6462235055        0.1690997158        0.5443804466
H            -0.1462235055       -0.1690997158        0.0443804466



data_08_photodimer_d1.352_E5.900
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.4188449419999998
_cell_length_b 16.164549346000001
_cell_length_c 27.729353011000001
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.5363765899        0.9557476372        0.1751397406
C            -0.0363765899        0.0442523628        0.6751397406
C             0.4636234101        0.4557476372        0.3248602594
C             0.0363765899       -0.4557476372       -0.1751397406
C             0.4636234101        0.0442523628       -0.1751397406
C             0.0363765899        0.9557476372        0.3248602594
C             0.5363765899       -0.4557476372        0.6751397406
C            -0.0363765899        0.4557476372        0.1751397406
C             0.6756689695        0.9357908968        0.1998086372
C            -0.1756689695        0.0642091032        0.6998086372
C             0.3243310305        0.4357908968        0.3001913628
C             0.1756689695       -0.4357908968       -0.1998086372
C             0.3243310305        0.0642091032       -0.1998086372
C             0.1756689695        0.9357908968        0.3001913628
C             0.6756689695       -0.4357908968        0.6998086372
C            -0.1756689695        0.4357908968        0.1998086372
C             0.7750802864        0.9981280145        0.2168778350
C            -0.2750802864        0.0018719855        0.7168778350
C             0.2249197136        0.4981280145        0.2831221650
C             0.2750802864       -0.4981280145       -0.2168778350
C             0.2249197136        0.0018719855       -0.2168778350
C             0.2750802864        0.9981280145        0.2831221650
C             0.7750802864       -0.4981280145        0.7168778350
C            -0.2750802864        0.4981280145        0.2168778350
C             0.7373192778        0.0804322758        0.2070926393
C            -0.2373192778        0.9195677242        0.7070926393
C             0.2626807222       -0.4195677242        0.2929073607
C             0.2373192778        0.4195677242       -0.2070926393
C             0.2626807222        0.9195677242       -0.2070926393
C             0.2373192778        0.0804322758        0.2929073607
C             0.7373192778        0.4195677242        0.7070926393
C            -0.2373192778       -0.4195677242        0.2070926393
C             0.5983591699        0.9915001953        0.0517512557
C            -0.0983591699        0.0084998047        0.5517512557
C             0.4016408301        0.4915001953        0.4482487443
C             0.0983591699       -0.4915001953       -0.0517512557
C             0.4016408301        0.0084998047       -0.0517512557
C             0.0983591699        0.9915001953        0.4482487443
C             0.5983591699       -0.4915001953        0.5517512557
C            -0.0983591699        0.4915001953        0.0517512557
C             0.7582169724        0.9752144138        0.0428514054
C            -0.2582169724        0.0247855862        0.5428514054
C             0.2417830276        0.4752144138        0.4571485946
C             0.2582169724       -0.4752144138       -0.0428514054
C             0.2417830276        0.0247855862       -0.0428514054
C             0.2582169724        0.9752144138        0.4571485946
C             0.7582169724       -0.4752144138        0.5428514054
C            -0.2582169724        0.4752144138        0.0428514054
C             0.8720079697        0.0339361455        0.0552762164
C            -0.3720079697        0.9660638545        0.5552762164
C             0.1279920303       -0.4660638545        0.4447237836
C             0.3720079697        0.4660638545       -0.0552762164
C             0.1279920303        0.9660638545       -0.0552762164
C             0.3720079697        0.0339361455        0.4447237836
C             0.8720079697        0.4660638545        0.5552762164
C            -0.3720079697       -0.4660638545        0.0552762164
C             0.8263077278        0.1085851431        0.0764375722
C            -0.3263077278        0.8914148569        0.5764375722
C             0.1736922722       -0.3914148569        0.4235624278
C             0.3263077278        0.3914148569       -0.0764375722
C             0.1736922722        0.8914148569       -0.0764375722
C             0.3263077278        0.1085851431        0.4235624278
C             0.8263077278        0.3914148569        0.5764375722
C            -0.3263077278       -0.3914148569        0.0764375722
C             0.3425021532        0.0638326707        0.1409258886
C             0.1574978468        0.9361673293        0.6409258886
C             0.6574978468       -0.4361673293        0.3590741114
C            -0.1574978468        0.4361673293       -0.1409258886
C             0.6574978468        0.9361673293       -0.1409258886
C            -0.1574978468        0.0638326707        0.3590741114
C             0.3425021532        0.4361673293        0.6409258886
C             0.1574978468       -0.4361673293        0.1409258886
C             0.3815500648        0.0843000152        0.0845770392
C             0.1184499352        0.9156999848        0.5845770392
C             0.6184499352       -0.4156999848        0.4154229608
C            -0.1184499352        0.4156999848       -0.0845770392
C             0.6184499352        0.9156999848       -0.0845770392
C            -0.1184499352        0.0843000152        0.4154229608
C             0.3815500648        0.4156999848        0.5845770392
C             0.1184499352       -0.4156999848        0.0845770392
C             0.4955596026        0.0379860527        0.1665130022
C             0.0044403974        0.9620139473        0.6665130022
C             0.5044403974       -0.4620139473        0.3334869978
C            -0.0044403974        0.4620139473       -0.1665130022
C             0.5044403974        0.9620139473       -0.1665130022
C            -0.0044403974        0.0379860527        0.3334869978
C             0.4955596026        0.4620139473        0.6665130022
C             0.0044403974       -0.4620139473        0.1665130022
C             0.6017409929        0.1004183462        0.1807650690
C            -0.1017409929        0.8995816538        0.6807650690
C             0.3982590071       -0.3995816538        0.3192349310
C             0.1017409929        0.3995816538       -0.1807650690
C             0.3982590071        0.8995816538       -0.1807650690
C             0.1017409929        0.1004183462        0.3192349310
C             0.6017409929        0.3995816538        0.6807650690
C            -0.1017409929       -0.3995816538        0.1807650690
C             0.5523240671        0.0660218370        0.0727484415
C            -0.0523240671        0.9339781630        0.5727484415
C             0.4476759329       -0.4339781630        0.4272515585
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H             0.0712408597        0.2075890112        0.5137459958
H             0.4287591403       -0.2075890112        0.0137459958
H             0.2699405512        0.4008474193        0.0348665197
H             0.2300594488        0.5991525807        0.5348665197
H             0.7300594488       -0.0991525807        0.4651334803
H            -0.2300594488        0.0991525807       -0.0348665197
H             0.7300594488        0.5991525807       -0.0348665197
H            -0.2300594488        0.4008474193        0.4651334803
H             0.2699405512        0.0991525807        0.5348665197
H             0.2300594488       -0.0991525807        0.0348665197
H             0.5138465827        0.3635492542        0.0788187982
H            -0.0138465827        0.6364507458        0.5788187982
H             0.4861534173       -0.1364507458        0.4211812018
H             0.0138465827        0.1364507458       -0.0788187982
H             0.4861534173        0.6364507458       -0.0788187982
H             0.0138465827        0.3635492542        0.4211812018
H             0.5138465827        0.1364507458        0.5788187982
H            -0.0138465827       -0.1364507458        0.0788187982



data_09_photodimer_d1.329_E5.951
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 18.097040033040489
_cell_length_b 13.256998224
_cell_length_c 19.801766784174422
_cell_angle_alpha 90.
_cell_angle_beta 156.17525730979082
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.4835042352        0.5052709612        0.6084647364
C            -0.4835042352       -0.0052709612        0.1084647364
C             0.4835042352        0.4947290388        0.3915352636
C             0.4835042352        0.0052709612       -0.1084647364
C            -0.3038874571        0.4775895018        0.7434334636
C            -0.3038874571        0.0224104982        0.2434334636
C             0.3038874571        0.5224104982        0.2565665364
C             0.3038874571       -0.0224104982       -0.2434334636
C            -0.2114597998        0.4093923752        0.8618706084
C            -0.2114597998        0.0906076248        0.3618706084
C             0.2114597998        0.5906076248        0.1381293916
C             0.2114597998       -0.0906076248       -0.3618706084
C            -0.2993830004        0.3681808366        0.8445453095
C            -0.2993830004        0.1318191634        0.3445453095
C             0.2993830004        0.6318191634        0.1554546905
C             0.2993830004       -0.1318191634       -0.3445453095
C             0.1956087347        0.2935804465        0.2969616944
C             0.1956087347        0.2064195535       -0.2030383056
C            -0.1956087347        0.7064195535        0.7030383056
C            -0.1956087347       -0.2064195535        0.2030383056
C             0.2778129876        0.2088251408        0.3371160719
C             0.2778129876        0.2911748592       -0.1628839281
C            -0.2778129876        0.7911748592        0.6628839281
C            -0.2778129876       -0.2911748592        0.1628839281
C             0.3596299592        0.1375674518        0.4473147564
C             0.3596299592        0.3624325482       -0.0526852436
C            -0.3596299592        0.8624325482        0.5526852436
C            -0.3596299592       -0.3624325482        0.0526852436
C             0.3644445576        0.1524453058        0.5210983557
C             0.3644445576        0.3475546942        0.0210983557
C            -0.3644445576        0.8475546942        0.4789016443
C            -0.3644445576       -0.3475546942       -0.0210983557
C             0.2320315440        0.4907397483        0.4467288386
C             0.2320315440        0.0092602517       -0.0532711614
C            -0.2320315440        0.5092602517        0.5532711614
C            -0.2320315440       -0.0092602517        0.0532711614
C             0.0990131202        0.3953500131        0.3184491424
C             0.0990131202        0.1046499869       -0.1815508576
C            -0.0990131202        0.6046499869        0.6815508576
C            -0.0990131202       -0.1046499869        0.1815508576
C             0.4276182187        0.4644909402        0.5902257566
C             0.4276182187        0.0355090598        0.0902257566
C            -0.4276182187        0.5355090598        0.4097742434
C            -0.4276182187       -0.0355090598       -0.0902257566
C            -0.4793032222        0.3948606570        0.7091751664
C            -0.4793032222        0.1051393430        0.2091751664
C             0.4793032222        0.6051393430        0.2908248336
C             0.4793032222       -0.1051393430       -0.2091751664
C             0.1960377402        0.3077568672        0.3669536205
C             0.1960377402        0.1922431328       -0.1330463795
C            -0.1960377402        0.6922431328        0.6330463795
C            -0.1960377402       -0.1922431328        0.1330463795
C             0.2318358050        0.5096434195        0.5226004070
C             0.2318358050       -0.0096434195        0.0226004070
C            -0.2318358050        0.4903565805        0.4773995930
C            -0.2318358050        0.0096434195       -0.0226004070
C             0.1553779402        0.5800658713        0.3432639787
C             0.1553779402       -0.0800658713       -0.1567360213
C            -0.1553779402        0.4199341287        0.6567360213
C            -0.1553779402        0.0800658713        0.1567360213
H             0.4473067543        0.5596006750        0.5183258697
H             0.4473067543       -0.0596006750        0.0183258697
H            -0.4473067543        0.4403993250        0.4816741303
H            -0.4473067543        0.0596006750       -0.0183258697
H            -0.2367197616        0.5094553172        0.7553582840
H            -0.2367197616       -0.0094553172        0.2553582840
H             0.2367197616        0.4905446828        0.2446417160
H             0.2367197616        0.0094553172       -0.2553582840
H            -0.0713233991        0.3881020276        0.9670905961
H            -0.0713233991        0.1118979724        0.4670905961
H             0.0713233991        0.6118979724        0.0329094039
H             0.0713233991       -0.1118979724       -0.4670905961
H            -0.2282996823        0.3143845772        0.9362909009
H            -0.2282996823        0.1856154228        0.4362909009
H             0.2282996823        0.6856154228        0.0637090991
H             0.2282996823       -0.1856154228       -0.4362909009
H             0.1281239075        0.3491340279        0.2086339861
H             0.1281239075        0.1508659721       -0.2913660139
H            -0.1281239075        0.6508659721        0.7913660139
H            -0.1281239075       -0.1508659721        0.2913660139
H             0.2736892058        0.1979704354        0.2792098750
H             0.2736892058        0.3020295646       -0.2207901250
H            -0.2736892058        0.8020295646        0.7207901250
H            -0.2736892058       -0.3020295646        0.2207901250
H             0.4202296834        0.0695676167        0.4768621623
H             0.4202296834        0.4304323833       -0.0231378377
H            -0.4202296834        0.9304323833        0.5231378377
H            -0.4202296834       -0.4304323833        0.0231378377
H             0.4330964483        0.0971298609        0.6101069460
H             0.4330964483        0.4028701391        0.1101069460
H            -0.4330964483        0.9028701391        0.3898930540
H            -0.4330964483       -0.4028701391       -0.1101069460
H            -0.0014955485        0.4252574137        0.1985300635
H            -0.0014955485        0.0747425863       -0.3014699365
H             0.0014955485        0.5747425863        0.8014699365
H             0.0014955485       -0.0747425863        0.3014699365
H             0.1530604761        0.5639115755        0.2870916195
H             0.1530604761       -0.0639115755       -0.2129083805
H            -0.1530604761        0.4360884245        0.7129083805
H            -0.1530604761        0.0639115755        0.2129083805
H             0.0139890466        0.5952518390        0.2403484833
H             0.0139890466       -0.0952518390       -0.2596515167
H            -0.0139890466        0.4047481610        0.7596515167
H            -0.0139890466        0.0952518390        0.2596515167
H             0.2349332918        0.6492843633        0.4173632551
H             0.2349332918       -0.1492843633       -0.0826367449
H            -0.2349332918        0.3507156367        0.5826367449
H            -0.2349332918        0.1492843633        0.0826367449
C             0.4234658437        0.3542882013        0.6893456921
C             0.4234658437        0.1457117987        0.1893456921
C            -0.4234658437        0.6457117987        0.3106543079
C            -0.4234658437       -0.1457117987       -0.1893456921
C             0.2859517391        0.2599070827        0.5596375253
C             0.2859517391        0.2400929173        0.0596375253
C            -0.2859517391        0.7400929173        0.4403624747
C            -0.2859517391       -0.2400929173       -0.0596375253
C             0.0900699091        0.2885441461        0.4148791230
C             0.0900699091        0.2114558539       -0.0851208770
C            -0.0900699091        0.7114558539        0.5851208770
C            -0.0900699091       -0.2114558539        0.0851208770
C            -0.0012339813        0.2508904743        0.3950605376
C            -0.0012339813        0.2491095257       -0.1049394624
C             0.0012339813        0.7491095257        0.6049394624
C             0.0012339813       -0.2491095257        0.1049394624
C            -0.1818899125        0.2785329615        0.2574408422
C            -0.1818899125        0.2214670385       -0.2425591578
C             0.1818899125        0.7214670385        0.7425591578
C             0.1818899125       -0.2214670385        0.2425591578
C            -0.2719409608        0.3445428547        0.1388119793
C            -0.2719409608        0.1554571453       -0.3611880207
C             0.2719409608        0.6554571453        0.8611880207
C             0.2719409608       -0.1554571453        0.3611880207
C            -0.1821342120        0.3830660020        0.1574431440
C            -0.1821342120        0.1169339980       -0.3425568560
C             0.1821342120        0.6169339980        0.8425568560
C             0.1821342120       -0.1169339980        0.3425568560
C            -0.0017838560        0.3558572070        0.2949628336
C            -0.0017838560        0.1441427930       -0.2050371664
C             0.0017838560        0.6441427930        0.7050371664
C             0.0017838560       -0.1441427930        0.2050371664
C             0.1385047796        0.5890050877        0.4754864851
C             0.1385047796       -0.0890050877       -0.0245135149
C            -0.1385047796        0.4109949123        0.5245135149
C            -0.1385047796        0.0890050877        0.0245135149
C             0.1338700140        0.5972894622        0.5418741748
C             0.1338700140       -0.0972894622        0.0418741748
C            -0.1338700140        0.4027105378        0.4581258252
C            -0.1338700140        0.0972894622       -0.0418741748
C             0.2210601932        0.5259804577        0.6550307788
C             0.2210601932       -0.0259804577        0.1550307788
C            -0.2210601932        0.4740195423        0.3449692212
C            -0.2210601932        0.0259804577       -0.1550307788
C             0.3181878061        0.4481225286        0.7055105766
C             0.3181878061        0.0518774714        0.2055105766
C            -0.3181878061        0.5518774714        0.2944894234
C            -0.3181878061       -0.0518774714       -0.2055105766
C             0.3250963371        0.4398625505        0.6412581693
C             0.3250963371        0.0601374495        0.1412581693
C            -0.3250963371        0.5601374495        0.3587418307
C            -0.3250963371       -0.0601374495       -0.1412581693
H            -0.4733862090        0.3238406724        0.8102216277
H            -0.4733862090        0.1761593276        0.3102216277
H             0.4733862090        0.6761593276        0.1897783723
H             0.4733862090       -0.1761593276       -0.3102216277
H             0.3891095057        0.3918507891        0.7950419178
H             0.3891095057        0.1081492109        0.2950419178
H            -0.3891095057        0.6081492109        0.2049580822
H            -0.3891095057       -0.1081492109       -0.2950419178
H             0.2130994532        0.5313633628        0.7031082683
H             0.2130994532       -0.0313633628        0.2031082683
H            -0.2130994532        0.4686366372        0.2968917317
H            -0.2130994532        0.0313633628       -0.2031082683
H             0.0597336638        0.6592086291        0.5032817784
H             0.0597336638       -0.1592086291        0.0032817784
H            -0.0597336638        0.3407913709        0.4967182216
H            -0.0597336638        0.1592086291       -0.0032817784
H             0.0649861067        0.6440664301        0.3836759944
H             0.0649861067       -0.1440664301       -0.1163240056
H            -0.0649861067        0.3559335699        0.6163240056
H            -0.0649861067        0.1440664301        0.1163240056
C             0.2839357970        0.2374639906        0.4825179660
C             0.2839357970        0.2625360094       -0.0174820340
C            -0.2839357970        0.7625360094        0.5174820340
C            -0.2839357970       -0.2625360094        0.0174820340
C             0.3580055152        0.1716361324        0.6615441983
C             0.3580055152        0.3283638676        0.1615441983
C            -0.3580055152        0.8283638676        0.3384558017
C            -0.3580055152       -0.3283638676       -0.1615441983
H             0.3625233786        0.1912844308        0.7190530930
H             0.3625233786        0.3087155692        0.2190530930
H            -0.3625233786        0.8087155692        0.2809469070
H            -0.3625233786       -0.3087155692       -0.2190530930
H            -0.5021143092        0.1526328168        0.7632744525
H            -0.5021143092        0.3473671832        0.2632744525
H             0.5021143092        0.8473671832        0.2367255475
H             0.5021143092       -0.3473671832       -0.2632744525
H             0.2736670861        0.1036474037        0.5856762000
H             0.2736670861        0.3963525963        0.0856762000
H            -0.2736670861        0.8963525963        0.4143238000
H            -0.2736670861       -0.3963525963       -0.0856762000
H            -0.2518950869        0.4351068532        0.0651646825
H            -0.2518950869        0.0648931468       -0.4348353175
H             0.2518950869        0.5648931468        0.9348353175
H             0.2518950869       -0.0648931468        0.4348353175
H            -0.4123360512        0.3658673746        0.0320663181
H            -0.4123360512        0.1341326254       -0.4679336819
H             0.4123360512        0.6341326254        0.9679336819
H             0.4123360512       -0.1341326254        0.4679336819
H            -0.2528346965        0.2482427032        0.2420275655
H            -0.2528346965        0.2517572968       -0.2579724345
H             0.2528346965        0.7517572968        0.7579724345
H             0.2528346965       -0.2517572968        0.2579724345
H             0.0674608431        0.1983143675        0.4862341974
H             0.0674608431        0.3016856325       -0.0137658026
H            -0.0674608431        0.8016856325        0.5137658026
H            -0.0674608431       -0.3016856325        0.0137658026



data_10_photodimer_d1.352_E6.631
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 11.886781779639797
_cell_length_b 8.0066366922514831
_cell_length_c 8.5413628159501158
_cell_angle_alpha 124.3804005826598
_cell_angle_beta 93.496367608462336
_cell_angle_gamma 51.742595019653621

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0971398688        0.3368582452        0.0599896829
C             0.0264112372        0.3317354236        0.1792695592
C             0.1206682968        0.1497321790        0.2164019448
C             0.2854680431       -0.0268993616        0.1337699752
C             0.2014192419       -0.2690936383        0.3657041561
C             0.1534094361       -0.1543376670       -0.4269289045
C             0.2493291278       -0.3271922502       -0.3829310312
C             0.3910428938        0.3849965698        0.4529208433
C             0.3468053125        0.1484587066       -0.1625822536
C             0.3988880927        0.3122023018       -0.0245561265
C             0.2618951599        0.1581954725       -0.0262883821
C             0.3565468541       -0.0235919685        0.0128651113
C             0.3428866343        0.4434015495        0.2014347639
C             0.4953066612       -0.1678518367       -0.3509068573
C             0.2388181652        0.3043121636       -0.2326126977
H             0.0219762463        0.4821208891        0.0340560027
H            -0.1022048179        0.4706516451        0.2449187827
H             0.0641393633        0.1509299024        0.3128858609
H             0.3598034896       -0.1697054825        0.1626333739
H             0.1278816304       -0.1346818137        0.3302016126
H             0.0422764299        0.0698526203       -0.2992081529
H             0.2142551054       -0.2373963891       -0.2206984058
H             0.4657396553        0.2525752820        0.4894229173
H             0.3391798411        0.4849266920       -0.0246450529
H             0.1352142895       -0.4674807714       -0.0949565611
H             0.3027747099        0.2945322160       -0.3294682281
H             0.1961885906        0.2101569272       -0.3255268742
C            -0.4657915504       -0.2136324707       -0.0820878166
C            -0.4136133206       -0.0500091058        0.0557874534
C            -0.3287370801       -0.0598546053       -0.0806534622
C            -0.1639585078       -0.2388688270       -0.1672697117
C            -0.0932339238       -0.2338796008       -0.2866931478
C            -0.1875505246       -0.0517246781       -0.3236959374
C            -0.3523749116        0.1252468773       -0.2407306358
C            -0.4234520326        0.1221368646       -0.1196257309
C            -0.4576811576       -0.2865227315        0.4403840257
C            -0.3160989403        0.4255581704        0.2762215244
C            -0.2203531186        0.2526016388        0.3202052477
C            -0.2683999140        0.3674336191       -0.4723978269
C            -0.4097562416       -0.3449700024       -0.3081235174
H            -0.4061551443       -0.3862294839       -0.0818619584
H            -0.1950252017        0.2329581353       -0.4368967166
H            -0.1093329650        0.0283061451        0.1924711735
H            -0.2809951019        0.3357507803        0.1139833272
H             0.4678064521       -0.1539043303        0.4039621775
C             0.4379423477        0.2663026773        0.2441901900
C            -0.3055325307       -0.2059768136        0.1256904235
H            -0.2021936120       -0.4343331557       -0.0119989774
H            -0.3695705795       -0.1955281804        0.2230883989
H            -0.2625265748       -0.1123461550        0.2180552725
H            -0.4267483807        0.2681531975       -0.2695076665
H            -0.1310018472       -0.0531819295       -0.4204104586
H             0.0353930745       -0.3729877215       -0.3525396094
H            -0.0887664051       -0.3843384811       -0.1415123333



data_11_photodimer_d1.326_E6.830
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.8781675576138053
_cell_length_b 13.572533675000001
_cell_length_c 20.235427393204628
_cell_angle_alpha 90.
_cell_angle_beta 117.21492277233588
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.1735255790        0.1678158891        0.1457960026
C             0.1735255790        0.3321841109       -0.3542039974
C            -0.1735255790        0.8321841109        0.8542039974
C            -0.1735255790       -0.3321841109        0.3542039974
C             0.0139034372        0.1559250691        0.0768346235
C             0.0139034372        0.3440749309       -0.4231653765
C            -0.0139034372        0.8440749309        0.9231653765
C            -0.0139034372       -0.3440749309        0.4231653765
C            -0.1375976399        0.2220442668        0.0534552371
C            -0.1375976399        0.2779557332       -0.4465447629
C             0.1375976399        0.7779557332        0.9465447629
C             0.1375976399       -0.2779557332        0.4465447629
C            -0.1312616590        0.2983865630        0.1007267305
C            -0.1312616590        0.2016134370       -0.3992732695
C             0.1312616590        0.7016134370        0.8992732695
C             0.1312616590       -0.2016134370        0.3992732695
C             0.4734837472        0.3966631490        0.1442203478
C             0.4734837472        0.1033368510       -0.3557796522
C            -0.4734837472        0.6033368510        0.8557796522
C            -0.4734837472       -0.1033368510        0.3557796522
C             0.4077353576        0.4483803938        0.0773391661
C             0.4077353576        0.0516196062       -0.4226608339
C            -0.4077353576        0.5516196062        0.9226608339
C            -0.4077353576       -0.0516196062        0.4226608339
C             0.2531569891        0.5121488659        0.0561079671
C             0.2531569891       -0.0121488659       -0.4438920329
C            -0.2531569891        0.4878511341        0.9438920329
C            -0.2531569891        0.0121488659        0.4438920329
C             0.1650227246        0.5244844669        0.1017720845
C             0.1650227246       -0.0244844669       -0.3982279155
C            -0.1650227246        0.4755155331        0.8982279155
C            -0.1650227246        0.0244844669        0.3982279155
C             0.3510290707        0.2630896003        0.2684714374
C             0.3510290707        0.2369103997       -0.2315285626
C            -0.3510290707        0.7369103997        0.7315285626
C            -0.3510290707       -0.2369103997        0.2315285626
C             0.4650142752        0.3618008527        0.2657098416
C             0.4650142752        0.1381991473       -0.2342901584
C            -0.4650142752        0.6381991473        0.7342901584
C            -0.4650142752       -0.1381991473        0.2342901584
C             0.1816749346        0.2449455085        0.1926363663
C             0.1816749346        0.2550544915       -0.3073636337
C            -0.1816749346        0.7550544915        0.8073636337
C            -0.1816749346       -0.2550544915        0.3073636337
C             0.0260362856        0.3098020297        0.1702010455
C             0.0260362856        0.1901979703       -0.3297989545
C            -0.0260362856        0.6901979703        0.8297989545
C            -0.0260362856       -0.1901979703        0.3297989545
C             0.3876993710        0.4099525152        0.1904010056
C             0.3876993710        0.0900474848       -0.3095989944
C            -0.3876993710        0.5900474848        0.8095989944
C            -0.3876993710       -0.0900474848        0.3095989944
C             0.2683731531        0.2779430467        0.3228145227
C             0.2683731531        0.2220569533       -0.1771854773
C            -0.2683731531        0.7220569533        0.6771854773
C            -0.2683731531       -0.2220569533        0.1771854773
C            -0.5035247611        0.1797220808        0.2920514700
C            -0.5035247611        0.3202779192       -0.2079485300
C             0.5035247611        0.8202779192        0.7079485300
C             0.5035247611       -0.3202779192        0.2079485300
H             0.2910948409        0.1160250122        0.1622899257
H             0.2910948409        0.3839749878       -0.3377100743
H            -0.2910948409        0.8839749878        0.8377100743
H            -0.2910948409       -0.3839749878        0.3377100743
H             0.0095823627        0.0940103050        0.0419276283
H             0.0095823627        0.4059896950       -0.4580723717
H            -0.0095823627        0.9059896950        0.9580723717
H            -0.0095823627       -0.4059896950        0.4580723717
H            -0.2619779837        0.2131507896        0.9996055080
H            -0.2619779837        0.2868492104        0.4996055080
H             0.2619779837        0.7868492104        0.0003944920
H             0.2619779837       -0.2868492104       -0.4996055080
H            -0.2511308021        0.3490692285        0.0838905968
H            -0.2511308021        0.1509307715       -0.4161094032
H             0.2511308021        0.6509307715        0.9161094032
H             0.2511308021       -0.1509307715        0.4161094032
H            -0.4072485012        0.3454968017        0.1609984908
H            -0.4072485012        0.1545031983       -0.3390015092
H             0.4072485012        0.6545031983        0.8390015092
H             0.4072485012       -0.1545031983        0.3390015092
H             0.4773006319        0.4392512641        0.0419678393
H             0.4773006319        0.0607487359       -0.4580321607
H            -0.4773006319        0.5607487359        0.9580321607
H            -0.4773006319       -0.0607487359        0.4580321607
H             0.1996756371        0.5528587300        0.0041013690
H             0.1996756371       -0.0528587300       -0.4958986310
H            -0.1996756371        0.4471412700        0.9958986310
H            -0.1996756371        0.0528587300        0.4958986310
H             0.0457284663        0.5754166209        0.0845699351
H             0.0457284663       -0.0754166209       -0.4154300649
H            -0.0457284663        0.4245833791        0.9154300649
H            -0.0457284663        0.0754166209        0.4154300649
H            -0.3898101832        0.3361243574        0.2810976368
H            -0.3898101832        0.1638756426       -0.2189023632
H             0.3898101832        0.6638756426        0.7189023632
H             0.3898101832       -0.1638756426        0.2189023632
H            -0.4481847010        0.1704054830        0.2516456621
H            -0.4481847010        0.3295945170       -0.2483543379
H             0.4481847010        0.8295945170        0.7483543379
H             0.4481847010       -0.3295945170        0.2483543379
H            -0.3814495067        0.1965592940        0.3456372822
H            -0.3814495067        0.3034407060       -0.1543627178
H             0.3814495067        0.8034407060        0.6543627178
H             0.3814495067       -0.3034407060        0.1543627178
H             0.4364278232        0.1090878655        0.2974266476
H             0.4364278232        0.3909121345       -0.2025733524
H            -0.4364278232        0.8909121345        0.7025733524
H            -0.4364278232       -0.3909121345        0.2025733524
C             0.0335154154        0.3878506457        0.2244733585
C             0.0335154154        0.1121493543       -0.2755266415
C            -0.0335154154        0.6121493543        0.7755266415
C            -0.0335154154       -0.1121493543        0.2755266415
C             0.1486580586        0.4870078114        0.2234902754
C             0.1486580586        0.0129921886       -0.2765097246
C            -0.1486580586        0.5129921886        0.7765097246
C            -0.1486580586       -0.0129921886        0.2765097246
C             0.3173813985        0.5024033001        0.3001166265
C             0.3173813985       -0.0024033001       -0.1998833735
C            -0.3173813985        0.4975966999        0.6998833735
C            -0.3173813985        0.0024033001        0.1998833735
C             0.3210365288        0.5737283989        0.3504015467
C             0.3210365288       -0.0737283989       -0.1495984533
C            -0.3210365288        0.4262716011        0.6495984533
C            -0.3210365288        0.0737283989        0.1495984533
C             0.4754127862        0.5797271390        0.4212693033
C             0.4754127862       -0.0797271390       -0.0787306967
C            -0.4754127862        0.4202728610        0.5787306967
C            -0.4754127862        0.0797271390        0.0787306967
C            -0.3719470680        0.5147868682        0.4425180791
C            -0.3719470680       -0.0147868682       -0.0574819209
C             0.3719470680        0.4852131318        0.5574819209
C             0.3719470680        0.0147868682        0.0574819209
C            -0.3723967822        0.4450974575        0.3918395080
C            -0.3723967822        0.0549025425       -0.1081604920
C             0.3723967822        0.5549025425        0.6081604920
C             0.3723967822       -0.0549025425        0.1081604920
C             0.4735302789        0.4383764716        0.3210453317
C             0.4735302789        0.0616235284       -0.1789546683
C            -0.4735302789        0.5616235284        0.6789546683
C            -0.4735302789       -0.0616235284        0.1789546683
C             0.3399268185        0.2323414967        0.3921751398
C             0.3399268185        0.2676585033       -0.1078248602
C            -0.3399268185        0.7676585033        0.6078248602
C            -0.3399268185       -0.2676585033        0.1078248602
C             0.2538404745        0.2478102752        0.4382161853
C             0.2538404745        0.2521897248       -0.0617838147
C            -0.2538404745        0.7521897248        0.5617838147
C            -0.2538404745       -0.2521897248        0.0617838147
C             0.0958430811        0.3095285673        0.4151907094
C             0.0958430811        0.1904714327       -0.0848092906
C            -0.0958430811        0.6904714327        0.5848092906
C            -0.0958430811       -0.1904714327        0.0848092906
C             0.0252236053        0.3566062599        0.3464458545
C             0.0252236053        0.1433937401       -0.1535541455
C            -0.0252236053        0.6433937401        0.6535541455
C            -0.0252236053       -0.1433937401        0.1535541455
C             0.1099798693        0.3409107667        0.3001842381
C             0.1099798693        0.1590892333       -0.1998157619
C            -0.1099798693        0.6590892333        0.6998157619
C            -0.1099798693       -0.1590892333        0.1998157619
H            -0.1122350833        0.4132580037        0.2082767918
H            -0.1122350833        0.0867419963       -0.2917232082
H             0.1122350833        0.5867419963        0.7917232082
H             0.1122350833       -0.0867419963        0.2917232082
H            -0.0963669946        0.4064643214        0.3284438327
H            -0.0963669946        0.0935356786       -0.1715561673
H             0.0963669946        0.5935356786        0.6715561673
H             0.0963669946       -0.0935356786        0.1715561673
H             0.0288516173        0.3201786969        0.4511763660
H             0.0288516173        0.1798213031       -0.0488236340
H            -0.0288516173        0.6798213031        0.5488236340
H            -0.0288516173       -0.1798213031        0.0488236340
H             0.3083728745        0.2110501194        0.4918561933
H             0.3083728745        0.2889498806       -0.0081438067
H            -0.3083728745        0.7889498806        0.5081438067
H            -0.3083728745       -0.2889498806        0.0081438067
H             0.4613600243        0.1825932177        0.4102383679
H             0.4613600243        0.3174067823       -0.0897616321
H            -0.4613600243        0.8174067823        0.5897616321
H            -0.4613600243       -0.3174067823        0.0897616321
C             0.2316540186        0.4743829061        0.1691635230
C             0.2316540186        0.0256170939       -0.3308364770
C            -0.2316540186        0.5256170939        0.8308364770
C            -0.2316540186       -0.0256170939        0.3308364770
C             0.0040907965        0.5707515265        0.2016604227
C             0.0040907965       -0.0707515265       -0.2983395773
C            -0.0040907965        0.4292484735        0.7983395773
C            -0.0040907965        0.0707515265        0.2983395773
H            -0.0534993302        0.5769728946        0.2415897195
H            -0.0534993302       -0.0769728946       -0.2584102805
H             0.0534993302        0.4230271054        0.7584102805
H             0.0534993302        0.0769728946        0.2584102805
H            -0.1168409869        0.5564415444        0.1472089628
H            -0.1168409869       -0.0564415444       -0.3527910372
H             0.1168409869        0.4435584556        0.8527910372
H             0.1168409869        0.0564415444        0.3527910372
H             0.0656366170        0.6421794469        0.1990138195
H             0.0656366170       -0.1421794469       -0.3009861805
H            -0.0656366170        0.3578205531        0.8009861805
H            -0.0656366170        0.1421794469        0.3009861805
H            -0.2530952877        0.3943822408        0.4072546808
H            -0.2530952877        0.1056177592       -0.0927453192
H             0.2530952877        0.6056177592        0.5927453192
H             0.2530952877       -0.1056177592        0.0927453192
H            -0.2542521849        0.5186070198        0.4984852429
H            -0.2542521849       -0.0186070198       -0.0015147571
H             0.2542521849        0.4813929802        0.5015147571
H             0.2542521849        0.0186070198        0.0015147571
H             0.4756566400        0.6346573487        0.4603939948
H             0.4756566400       -0.1346573487       -0.0396060052
H            -0.4756566400        0.3653426513        0.5396060052
H            -0.4756566400        0.1346573487        0.0396060052
H             0.2021383867        0.6243368434        0.3354390533
H             0.2021383867       -0.1243368434       -0.1645609467
H            -0.2021383867        0.3756631566        0.6645609467
H            -0.2021383867        0.1243368434        0.1645609467



data_12_photodimer_d1.357_E6.997
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.409236339208601
_cell_length_b 8.465564702
_cell_length_c 15.975126860909677
_cell_angle_alpha 90.
_cell_angle_beta 122.11654432574517
_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            -0.1391668216        0.5504578328        0.9909608757
C            -0.1391668216       -0.0504578328        0.4909608757
C             0.1391668216        0.4495421672        0.0090391243
C             0.1391668216        0.0504578328       -0.4909608757
C            -0.0901623440        0.6887114556        0.0388152939
C            -0.0901623440       -0.1887114556       -0.4611847061
C             0.0901623440        0.3112885444        0.9611847061
C             0.0901623440        0.1887114556        0.4611847061
C            -0.0656879850        0.7968365321        0.9901728103
C            -0.0656879850       -0.2968365321        0.4901728103
C             0.0656879850        0.2031634679        0.0098271897
C             0.0656879850        0.2968365321       -0.4901728103
C            -0.0910118700        0.7660682136        0.8934734104
C            -0.0910118700       -0.2660682136        0.3934734104
C             0.0910118700        0.2339317864        0.1065265896
C             0.0910118700        0.2660682136       -0.3934734104
C            -0.3968390471        0.6213276381        0.8161518245
C            -0.3968390471       -0.1213276381        0.3161518245
C             0.3968390471        0.3786723619        0.1838481755
C             0.3968390471        0.1213276381       -0.3161518245
C            -0.4181900058        0.7795906616        0.8197641005
C            -0.4181900058       -0.2795906616        0.3197641005
C             0.4181900058        0.2204093384        0.1802358995
C             0.4181900058        0.2795906616       -0.3197641005
C            -0.3939404909        0.8929603752        0.7734787515
C            -0.3939404909       -0.3929603752        0.2734787515
C             0.3939404909        0.1070396248        0.2265212485
C             0.3939404909        0.3929603752       -0.2734787515
C            -0.3504658999        0.8480845948        0.7221652083
C            -0.3504658999       -0.3480845948        0.2221652083
C             0.3504658999        0.1519154052        0.2778347917
C             0.3504658999        0.3480845948       -0.2221652083
C            -0.2160427432        0.3671034504        0.8391403832
C            -0.2160427432        0.1328965496        0.3391403832
C             0.2160427432        0.6328965496        0.1608596168
C             0.2160427432       -0.1328965496       -0.3391403832
C            -0.3292041982        0.4066180442        0.7598182546
C            -0.3292041982        0.0933819558        0.2598182546
C             0.3292041982        0.5933819558        0.2401817454
C             0.3292041982       -0.0933819558       -0.2598182546
C            -0.1634599587        0.5174359616        0.8948292628
C            -0.1634599587       -0.0174359616        0.3948292628
C             0.1634599587        0.4825640384        0.1051707372
C             0.1634599587        0.0174359616       -0.3948292628
C            -0.1402843851        0.6284198589        0.8453303920
C            -0.1402843851       -0.1284198589        0.3453303920
C             0.1402843851        0.3715801411        0.1546696080
C             0.1402843851        0.1284198589       -0.3453303920
C            -0.3535858352        0.5761182492        0.7648761972
C            -0.3535858352       -0.0761182492        0.2648761972
C             0.3535858352        0.4238817508        0.2351238028
C             0.3535858352        0.0761182492       -0.2648761972
C            -0.1689857291        0.3102044675        0.7838966228
C            -0.1689857291        0.1897955325        0.2838966228
C             0.1689857291        0.6897955325        0.2161033772
C             0.1689857291       -0.1897955325       -0.2838966228
C            -0.2130867052        0.2404781594        0.9089775318
C            -0.2130867052        0.2595218406        0.4089775318
C             0.2130867052        0.7595218406        0.0910224682
C             0.2130867052       -0.2595218406       -0.4089775318
H            -0.1590718089        0.4686304745        0.0294408552
H            -0.1590718089        0.0313695255       -0.4705591448
H             0.1590718089        0.5313695255        0.9705591448
H             0.1590718089       -0.0313695255        0.4705591448
H            -0.0696451913        0.7107154017        0.1147695915
H            -0.0696451913       -0.2107154017       -0.3852304085
H             0.0696451913        0.2892845983        0.8852304085
H             0.0696451913        0.2107154017        0.3852304085
H            -0.0265241343        0.9038460606        0.0277293710
H            -0.0265241343       -0.4038460606       -0.4722706290
H             0.0265241343        0.0961539394        0.9722706290
H             0.0265241343        0.4038460606        0.4722706290
H            -0.0722019254        0.8496656308        0.8546161559
H            -0.0722019254       -0.3496656308        0.3546161559
H             0.0722019254        0.1503343692        0.1453838441
H             0.0722019254        0.3496656308       -0.3546161559
H            -0.4134529036        0.5314679371        0.8537651599
H            -0.4134529036       -0.0314679371        0.3537651599
H             0.4134529036        0.4685320629        0.1462348401
H             0.4134529036        0.0314679371       -0.3537651599
H            -0.4528861518        0.8144872652        0.8589588026
H            -0.4528861518       -0.3144872652        0.3589588026
H             0.4528861518        0.1855127348        0.1410411974
H             0.4528861518        0.3144872652       -0.3589588026
H            -0.4095917423        0.0168960602        0.7770222587
H            -0.4095917423        0.4831039398        0.2770222587
H             0.4095917423        0.9831039398        0.2229777413
H             0.4095917423       -0.4831039398       -0.2770222587
H            -0.3319548115        0.9382822376        0.6866024022
H            -0.3319548115       -0.4382822376        0.1866024022
H             0.3319548115        0.0617177624        0.3133975978
H             0.3319548115        0.4382822376       -0.1866024022
H            -0.3693998265        0.3303443495        0.7809462598
H            -0.3693998265        0.1696556505        0.2809462598
H             0.3693998265        0.6696556505        0.2190537402
H             0.3693998265       -0.1696556505       -0.2809462598
H            -0.2477095798        0.2819041681        0.9476188439
H            -0.2477095798        0.2180958319        0.4476188439
H             0.2477095798        0.7180958319        0.0523811561
H             0.2477095798       -0.2180958319       -0.4476188439
H            -0.2516889070        0.1338778572        0.8682605296
H            -0.2516889070        0.3661221428        0.3682605296
H             0.2516889070        0.8661221428        0.1317394704
H             0.2516889070       -0.3661221428       -0.3682605296
H            -0.1387933336        0.2072378944        0.9645192143
H            -0.1387933336        0.2927621056        0.4645192143
H             0.1387933336        0.7927621056        0.0354807857
H             0.1387933336       -0.2927621056       -0.4645192143
C            -0.1707897809        0.5931939247        0.7401907885
C            -0.1707897809       -0.0931939247        0.2401907885
C             0.1707897809        0.4068060753        0.2598092115
C             0.1707897809        0.0931939247       -0.2401907885
C            -0.2839502410        0.6327532436        0.6608908399
C            -0.2839502410       -0.1327532436        0.1608908399
C             0.2839502410        0.3672467564        0.3391091601
C             0.2839502410        0.1327532436       -0.1608908399
C            -0.3365470086        0.4824478751        0.6051794115
C            -0.3365470086        0.0175521249        0.1051794115
C             0.3365470086        0.5175521249        0.3948205885
C             0.3365470086       -0.0175521249       -0.1051794115
C            -0.3608818940        0.4495039390        0.5090265291
C            -0.3608818940        0.0504960610        0.0090265291
C             0.3608818940        0.5504960610        0.4909734709
C             0.3608818940       -0.0504960610       -0.0090265291
C            -0.4098919131        0.3112644640        0.4611518624
C            -0.4098919131        0.1887355360       -0.0388481376
C             0.4098919131        0.6887355360        0.5388481376
C             0.4098919131       -0.1887355360        0.0388481376
C            -0.4343174861        0.2030710617        0.5098020682
C            -0.4343174861        0.2969289383        0.0098020682
C             0.4343174861        0.7969289383        0.4901979318
C             0.4343174861       -0.2969289383       -0.0098020682
C            -0.4089654302        0.2337747890        0.6065171653
C            -0.4089654302        0.2662252110        0.1065171653
C             0.4089654302        0.7662252110        0.3934828347
C             0.4089654302       -0.2662252110       -0.1065171653
C            -0.3596989586        0.3714198191        0.6546766171
C            -0.3596989586        0.1285801809        0.1546766171
C             0.3596989586        0.6285801809        0.3453233829
C             0.3596989586       -0.1285801809       -0.1546766171
C            -0.1495081669        0.1517368081        0.7779113102
C            -0.1495081669        0.3482631919        0.2779113102
C             0.1495081669        0.8482631919        0.2220886898
C             0.1495081669       -0.3482631919       -0.2779113102
C            -0.1060405918        0.1068300696        0.7265961633
C            -0.1060405918        0.3931699304        0.2265961633
C             0.1060405918        0.8931699304        0.2734038367
C             0.1060405918       -0.3931699304       -0.2265961633
C            -0.0818047656        0.2201736783        0.6802856078
C            -0.0818047656        0.2798263217        0.1802856078
C             0.0818047656        0.7798263217        0.3197143922
C             0.0818047656       -0.2798263217       -0.1802856078
C            -0.1031654241        0.3784407293        0.6838704215
C            -0.1031654241        0.1215592707        0.1838704215
C             0.1031654241        0.6215592707        0.3161295785
C             0.1031654241       -0.1215592707       -0.1838704215
C            -0.1464175124        0.4236826980        0.7351420817
C            -0.1464175124        0.0763173020        0.2351420817
C             0.1464175124        0.5763173020        0.2648579183
C             0.1464175124       -0.0763173020       -0.2351420817
H            -0.1305946836        0.6694461062        0.7190517450
H            -0.1305946836       -0.1694461062        0.2190517450
H             0.1305946836        0.3305538938        0.2809482550
H             0.1305946836        0.1694461062       -0.2190517450
H            -0.0865566519        0.4682768161        0.6462399081
H            -0.0865566519        0.0317231839        0.1462399081
H             0.0865566519        0.5317231839        0.3537600919
H             0.0865566519       -0.0317231839       -0.1462399081
H            -0.0471129153        0.1852510745        0.6410910906
H            -0.0471129153        0.3147489255        0.1410910906
H             0.0471129153        0.8147489255        0.3589089094
H             0.0471129153       -0.3147489255       -0.1410910906
H            -0.0903899215        0.9828899558        0.7230647102
H            -0.0903899215       -0.4828899558        0.2230647102
H             0.0903899215        0.0171100442        0.2769352898
H             0.0903899215        0.4828899558       -0.2230647102
H            -0.1680003048        0.0615593388        0.8135016009
H            -0.1680003048        0.4384406612        0.3135016009
H             0.1680003048        0.9384406612        0.1864983991
H             0.1680003048       -0.4384406612       -0.3135016009
C            -0.3310012587        0.6896216360        0.7161485339
C            -0.3310012587       -0.1896216360        0.2161485339
C             0.3310012587        0.3103783640        0.2838514661
C             0.3310012587        0.1896216360       -0.2161485339
C            -0.2868993681        0.7594213145        0.5910795735
C            -0.2868993681       -0.2594213145        0.0910795735
C             0.2868993681        0.2405786855        0.4089204265
C             0.2868993681        0.2594213145       -0.0910795735
H            -0.2522916292        0.7180195297        0.5524179992
H            -0.2522916292       -0.2180195297        0.0524179992
H             0.2522916292        0.2819804703        0.4475820008
H             0.2522916292        0.2180195297       -0.0524179992
H            -0.2482773776        0.8659916066        0.6318235666
H            -0.2482773776       -0.3659916066        0.1318235666
H             0.2482773776        0.1340083934        0.3681764334
H             0.2482773776        0.3659916066       -0.1318235666
H            -0.3611895679        0.7927050272        0.5355553233
H            -0.3611895679       -0.2927050272        0.0355553233
H             0.3611895679        0.2072949728        0.4644446767
H             0.3611895679        0.2927050272       -0.0355553233
H            -0.4277516730        0.1501309276        0.6453725981
H            -0.4277516730        0.3498690724        0.1453725981
H             0.4277516730        0.8498690724        0.3546274019
H             0.4277516730       -0.3498690724       -0.1453725981
H            -0.4734661526        0.0960539841        0.4722394585
H            -0.4734661526        0.4039460159       -0.0277605415
H             0.4734661526        0.9039460159        0.5277605415
H             0.4734661526       -0.4039460159        0.0277605415
H            -0.4304488237        0.2893271968        0.3851794468
H            -0.4304488237        0.2106728032       -0.1148205532
H             0.4304488237        0.7106728032        0.6148205532
H             0.4304488237       -0.2106728032        0.1148205532
H            -0.3410039318        0.5313801254        0.4705463923
H            -0.3410039318       -0.0313801254       -0.0294536077
H             0.3410039318        0.4686198746        0.5294536077
H             0.3410039318        0.0313801254        0.0294536077



data_13_photodimer_d1.358_E7.242
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.915282290326179
_cell_length_b 8.4312017929999996
_cell_length_c 16.046485666795732
_cell_angle_alpha 90.
_cell_angle_beta 93.68731828927146
_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            -0.1486122168        0.8525497698        0.3511724388
C            -0.1486122168       -0.3525497698       -0.1488275612
C             0.1486122168        0.1474502302        0.6488275612
C             0.1486122168        0.3525497698        0.1488275612
C            -0.1052668060        0.8972792390        0.2787522068
C            -0.1052668060       -0.3972792390       -0.2212477932
C             0.1052668060        0.1027207610        0.7212477932
C             0.1052668060        0.3972792390        0.2212477932
C            -0.0812170873        0.7832173584        0.2208957512
C            -0.0812170873       -0.2832173584       -0.2791042488
C             0.0812170873        0.2167826416        0.7791042488
C             0.0812170873        0.2832173584        0.2791042488
C            -0.1027616150        0.6244469931        0.2350642630
C            -0.1027616150       -0.1244469931       -0.2649357370
C             0.1027616150        0.3755530069        0.7649357370
C             0.1027616150        0.1244469931        0.2649357370
C            -0.4065701830        0.7748692827        0.3067474956
C            -0.4065701830       -0.2748692827       -0.1932525044
C             0.4065701830        0.2251307173        0.6932525044
C             0.4065701830        0.2748692827        0.1932525044
C            -0.4294199096        0.8081526788        0.2227087508
C            -0.4294199096       -0.3081526788       -0.2772912492
C             0.4294199096        0.1918473212        0.7772912492
C             0.4294199096        0.3081526788        0.2772912492
C            -0.4042027207        0.6994504741        0.1626102941
C            -0.4042027207       -0.1994504741       -0.3373897059
C             0.4042027207        0.3005495259        0.8373897059
C             0.4042027207        0.1994504741        0.3373897059
C            -0.3580002917        0.5580893896        0.1865762668
C            -0.3580002917       -0.0580893896       -0.3134237332
C             0.3580002917        0.4419106104        0.8134237332
C             0.3580002917        0.0580893896        0.3134237332
C            -0.2156203767        0.6372063474        0.4448049152
C            -0.2156203767       -0.1372063474       -0.0551950848
C             0.2156203767        0.3627936526        0.5551950848
C             0.2156203767        0.1372063474        0.0551950848
C            -0.3293159072        0.5998957965        0.4209278893
C            -0.3293159072       -0.0998957965       -0.0790721107
C             0.3293159072        0.4001042035        0.5790721107
C             0.3293159072        0.0998957965        0.0790721107
C            -0.1682271034        0.6935846667        0.3668439437
C            -0.1682271034       -0.1935846667       -0.1331560563
C             0.1682271034        0.3064153333        0.6331560563
C             0.1682271034        0.1935846667        0.1331560563
C            -0.1459399830        0.5794142734        0.3073294748
C            -0.1459399830       -0.0794142734       -0.1926705252
C             0.1459399830        0.4205857266        0.6926705252
C             0.1459399830        0.0794142734        0.1926705252
C            -0.3589823859        0.6352589049        0.3310046076
C            -0.3589823859       -0.1352589049       -0.1689953924
C             0.3589823859        0.3647410951        0.6689953924
C             0.3589823859        0.1352589049        0.1689953924
C            -0.1638642740        0.4854143980        0.4746187714
C            -0.1638642740        0.0145856020       -0.0253812286
C             0.1638642740        0.5145856020        0.5253812286
C             0.1638642740       -0.0145856020        0.0253812286
C            -0.2115413005        0.7641648569        0.5129984142
C            -0.2115413005       -0.2641648569        0.0129984142
C             0.2115413005        0.2358351431        0.4870015858
C             0.2115413005        0.2641648569       -0.0129984142
H            -0.1670663956        0.9432853908        0.3955203488
H            -0.1670663956       -0.4432853908       -0.1044796512
H             0.1670663956        0.0567146092        0.6044796512
H             0.1670663956        0.4432853908        0.1044796512
H            -0.0896719016        0.0216624179        0.2674013764
H            -0.0896719016        0.4783375821       -0.2325986236
H             0.0896719016        0.9783375821        0.7325986236
H             0.0896719016       -0.4783375821        0.2325986236
H            -0.0466591803        0.8180094564        0.1648209422
H            -0.0466591803       -0.3180094564       -0.3351790578
H             0.0466591803        0.1819905436        0.8351790578
H             0.0466591803        0.3180094564        0.3351790578
H            -0.0864756477        0.5340793021        0.1894898487
H            -0.0864756477       -0.0340793021       -0.3105101513
H             0.0864756477        0.4659206979        0.8105101513
H             0.0864756477        0.0340793021        0.3105101513
H            -0.4254589081        0.8593700820        0.3542361871
H            -0.4254589081       -0.3593700820       -0.1457638129
H             0.4254589081        0.1406299180        0.6457638129
H             0.4254589081        0.3593700820        0.1457638129
H            -0.4670821264        0.9173457504        0.2048096267
H            -0.4670821264       -0.4173457504       -0.2951903733
H             0.4670821264        0.0826542496        0.7951903733
H             0.4670821264        0.4173457504        0.2951903733
H            -0.4221250886        0.7231386693        0.0967795895
H            -0.4221250886       -0.2231386693       -0.4032204105
H             0.4221250886        0.2768613307        0.9032204105
H             0.4221250886        0.2231386693        0.4032204105
H            -0.3382565726        0.4756592750        0.1385492462
H            -0.3382565726        0.0243407250       -0.3614507538
H             0.3382565726        0.5243407250        0.8614507538
H             0.3382565726       -0.0243407250        0.3614507538
H            -0.3691270341        0.6776821641        0.4612902898
H            -0.3691270341       -0.1776821641       -0.0387097102
H             0.3691270341        0.3223178359        0.5387097102
H             0.3691270341        0.1776821641        0.0387097102
H            -0.2493667233        0.8720941920        0.4915394971
H            -0.2493667233       -0.3720941920       -0.0084605029
H             0.2493667233        0.1279058080        0.5084605029
H             0.2493667233        0.3720941920        0.0084605029
H            -0.2462472579        0.7230886542        0.5684108658
H            -0.2462472579       -0.2230886542        0.0684108658
H             0.2462472579        0.2769113458        0.4315891342
H             0.2462472579        0.2230886542       -0.0684108658
H            -0.1368581488        0.7958127879        0.5318908730
H            -0.1368581488       -0.2958127879        0.0318908730
H             0.1368581488        0.2041872121        0.4681091270
H             0.1368581488        0.2958127879       -0.0318908730
C            -0.1709271580        0.4094995428        0.3242740579
C            -0.1709271580        0.0905004572       -0.1757259421
C             0.1709271580        0.5905004572        0.6757259421
C             0.1709271580       -0.0905004572        0.1757259421
C            -0.2845609094        0.3712573611        0.3008965790
C            -0.2845609094        0.1287426389       -0.1991034210
C             0.2845609094        0.6287426389        0.6991034210
C             0.2845609094       -0.1287426389        0.1991034210
C            -0.3315431813        0.3154704122        0.3792537118
C            -0.3315431813        0.1845295878       -0.1207462882
C             0.3315431813        0.6845295878        0.6207462882
C             0.3315431813       -0.1845295878        0.1207462882
C            -0.3502429692        0.1564932958        0.3957418455
C            -0.3502429692        0.3435067042       -0.1042581545
C             0.3502429692        0.8435067042        0.6042581545
C             0.3502429692       -0.3435067042        0.1042581545
C            -0.3921877373        0.1121511717        0.4689041859
C            -0.3921877373        0.3878488283       -0.0310958141
C             0.3921877373        0.8878488283        0.5310958141
C             0.3921877373       -0.3878488283        0.0310958141
C            -0.4166368914        0.2269330487        0.5261943246
C            -0.4166368914        0.2730669513        0.0261943246
C             0.4166368914        0.7730669513        0.4738056754
C             0.4166368914       -0.2730669513       -0.0261943246
C            -0.3974402479        0.3860378942        0.5107229359
C            -0.3974402479        0.1139621058        0.0107229359
C             0.3974402479        0.6139621058        0.4892770641
C             0.3974402479       -0.1139621058       -0.0107229359
C            -0.3544277953        0.4303265476        0.4382542900
C            -0.3544277953        0.0696734524       -0.0617457100
C             0.3544277953        0.5696734524        0.5617457100
C             0.3544277953       -0.0696734524        0.0617457100
C            -0.1403112203        0.4516030481        0.5585292083
C            -0.1403112203        0.0483969519        0.0585292083
C             0.1403112203        0.5483969519        0.4414707917
C             0.1403112203       -0.0483969519       -0.0585292083
C            -0.0915403577        0.3125640669        0.5823408497
C            -0.0915403577        0.1874359331        0.0823408497
C             0.0915403577        0.6874359331        0.4176591503
C             0.0915403577       -0.1874359331       -0.0823408497
C            -0.0663381633        0.2045756363        0.5219461699
C            -0.0663381633        0.2954243637        0.0219461699
C             0.0663381633        0.7954243637        0.4780538301
C             0.0663381633       -0.2954243637       -0.0219461699
C            -0.0910188453        0.2360109894        0.4379855533
C            -0.0910188453        0.2639890106       -0.0620144467
C             0.0910188453        0.7639890106        0.5620144467
C             0.0910188453       -0.2639890106        0.0620144467
C            -0.1404097619        0.3741100087        0.4140512409
C            -0.1404097619        0.1258899913       -0.0859487591
C             0.1404097619        0.6258899913        0.5859487591
C             0.1404097619       -0.1258899913        0.0859487591
H            -0.1312069116        0.3323892660        0.2835040461
H            -0.1312069116        0.1676107340       -0.2164959539
H             0.1312069116        0.6676107340        0.7164959539
H             0.1312069116       -0.1676107340        0.2164959539
H            -0.0716492765        0.1525185998        0.3901181310
H            -0.0716492765        0.3474814002       -0.1098818690
H             0.0716492765        0.8474814002        0.6098818690
H             0.0716492765       -0.3474814002        0.1098818690
H            -0.0272162027        0.0970756850        0.5402680501
H            -0.0272162027        0.4029243150        0.0402680501
H             0.0272162027        0.9029243150        0.4597319499
H             0.0272162027       -0.4029243150       -0.0402680501
H            -0.0717169550        0.2899129181        0.6480185498
H            -0.0717169550        0.2100870819        0.1480185498
H             0.0717169550        0.7100870819        0.3519814502
H             0.0717169550       -0.2100870819       -0.1480185498
H            -0.1606001076        0.5334056842        0.6065806430
H            -0.1606001076       -0.0334056842        0.1065806430
H             0.1606001076        0.4665943158        0.3934193570
H             0.1606001076        0.0334056842       -0.1065806430
C            -0.3358443082        0.5232051163        0.2706406968
C            -0.3358443082       -0.0232051163       -0.2293593032
C             0.3358443082        0.4767948837        0.7293593032
C             0.3358443082        0.0232051163        0.2293593032
C            -0.2887009391        0.2431963824        0.2332392801
C            -0.2887009391        0.2568036176       -0.2667607199
C             0.2887009391        0.7568036176        0.7667607199
C             0.2887009391       -0.2568036176        0.2667607199
H            -0.2500716661        0.1361815528        0.2549716298
H            -0.2500716661        0.3638184472       -0.2450283702
H             0.2500716661        0.8638184472        0.7450283702
H             0.2500716661       -0.3638184472        0.2450283702
H            -0.2547322183        0.2835954670        0.1772983120
H            -0.2547322183        0.2164045330       -0.3227016880
H             0.2547322183        0.7164045330        0.8227016880
H             0.2547322183       -0.2164045330        0.3227016880
H            -0.3633548973        0.2098395006        0.2152026278
H            -0.3633548973        0.2901604994       -0.2847973722
H             0.3633548973        0.7901604994        0.7847973722
H             0.3633548973       -0.2901604994        0.2847973722
H            -0.4154624079        0.4767254984        0.5555020010
H            -0.4154624079        0.0232745016        0.0555020010
H             0.4154624079        0.5232745016        0.4444979990
H             0.4154624079       -0.0232745016       -0.0555020010
H            -0.4498752064        0.1933580585        0.5830575656
H            -0.4498752064        0.3066419415        0.0830575656
H             0.4498752064        0.8066419415        0.4169424344
H             0.4498752064       -0.3066419415       -0.0830575656
H            -0.4070554750        0.9876361899        0.4808120896
H            -0.4070554750       -0.4876361899       -0.0191879104
H             0.4070554750        0.0123638101        0.5191879104
H             0.4070554750        0.4876361899        0.0191879104
H            -0.3323964222        0.0655640081        0.3513322614
H            -0.3323964222        0.4344359919       -0.1486677386
H             0.3323964222        0.9344359919        0.6486677386
H             0.3323964222       -0.4344359919        0.1486677386



data_14_photodimer_d1.358_E7.242
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.595523509567357
_cell_length_b 8.4049449910000007
_cell_length_c 16.120593026774969
_cell_angle_alpha 90.
_cell_angle_beta 123.3511150034944
_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            -0.1432739453        0.9454880185        0.7399741485
C            -0.1432739453       -0.4454880185        0.2399741485
C             0.1432739453        0.0545119815        0.2600258515
C             0.1432739453        0.4454880185       -0.2399741485
C            -0.0972529175        0.8037346744        0.7877295423
C            -0.0972529175       -0.3037346744        0.2877295423
C             0.0972529175        0.1962653256        0.2122704577
C             0.0972529175        0.3037346744       -0.2877295423
C            -0.0712460937        0.6947194689        0.7414619268
C            -0.0712460937       -0.1947194689        0.2414619268
C             0.0712460937        0.3052805311        0.2585380732
C             0.0712460937        0.1947194689       -0.2414619268
C            -0.0934176099        0.7278981736        0.6463593100
C            -0.0934176099       -0.2278981736        0.1463593100
C             0.0934176099        0.2721018264        0.3536406900
C             0.0934176099        0.2278981736       -0.1463593100
C            -0.3981824000        0.8842251466        0.5619503722
C            -0.3981824000       -0.3842251466        0.0619503722
C             0.3981824000        0.1157748534        0.4380496278
C             0.3981824000        0.3842251466       -0.0619503722
C            -0.4174919031        0.7248592768        0.5679846021
C            -0.4174919031       -0.2248592768        0.0679846021
C             0.4174919031        0.2751407232        0.4320153979
C             0.4174919031        0.2248592768       -0.0679846021
C            -0.3930548410        0.6090731377        0.5237588300
C            -0.3930548410       -0.1090731377        0.0237588300
C             0.3930548410        0.3909268623        0.4762411700
C             0.3930548410        0.1090731377       -0.0237588300
C            -0.3511505647        0.6527202076        0.4722014470
C            -0.3511505647       -0.1527202076       -0.0277985530
C             0.3511505647        0.3472797924        0.5277985530
C             0.3511505647        0.1527202076        0.0277985530
C            -0.2150856938        0.1335279929        0.5890389564
C            -0.2150856938        0.3664720071        0.0890389564
C             0.2150856938        0.8664720071        0.4109610436
C             0.2150856938       -0.3664720071       -0.0890389564
C            -0.3293376049        0.0974593027        0.5072511173
C            -0.3293376049        0.4025406973        0.0072511173
C             0.3293376049        0.9025406973        0.4927488827
C             0.3293376049       -0.4025406973       -0.0072511173
C            -0.1645889506        0.9804843518        0.6452949949
C            -0.1645889506       -0.4804843518        0.1452949949
C             0.1645889506        0.0195156482        0.3547050051
C             0.1645889506        0.4804843518       -0.1452949949
C            -0.1410810710        0.8677434621        0.5974833629
C            -0.1410810710       -0.3677434621        0.0974833629
C             0.1410810710        0.1322565379        0.4025166371
C             0.1410810710        0.3677434621       -0.0974833629
C            -0.3551152550        0.9277755268        0.5116449147
C            -0.3551152550       -0.4277755268        0.0116449147
C             0.3551152550        0.0722244732        0.4883550853
C             0.3551152550        0.4277755268       -0.0116449147
C            -0.1676284761        0.1881529611        0.5352125582
C            -0.1676284761        0.3118470389        0.0352125582
C             0.1676284761        0.8118470389        0.4647874418
C             0.1676284761       -0.3118470389       -0.0352125582
C            -0.2098618291        0.2622863579        0.6589099493
C            -0.2098618291        0.2377136421        0.1589099493
C             0.2098618291        0.7377136421        0.3410900507
C             0.2098618291       -0.2377136421       -0.1589099493
H            -0.1634573893        0.0282449482        0.7773163207
H            -0.1634573893        0.4717550518        0.2773163207
H             0.1634573893        0.9717550518        0.2226836793
H             0.1634573893       -0.4717550518       -0.2773163207
H            -0.0800844245        0.7799768925        0.8621401001
H            -0.0800844245       -0.2799768925        0.3621401001
H             0.0800844245        0.2200231075        0.1378598999
H             0.0800844245        0.2799768925       -0.3621401001
H            -0.0336786055        0.5852177186        0.7787649627
H            -0.0336786055       -0.0852177186        0.2787649627
H             0.0336786055        0.4147822814        0.2212350373
H             0.0336786055        0.0852177186       -0.2787649627
H            -0.0738561783        0.6430909156        0.6093550854
H            -0.0738561783       -0.1430909156        0.1093550854
H             0.0738561783        0.3569090844        0.3906449146
H             0.0738561783        0.1430909156       -0.1093550854
H            -0.4161201920        0.9756163987        0.5971517156
H            -0.4161201920       -0.4756163987        0.0971517156
H             0.4161201920        0.0243836013        0.4028482844
H             0.4161201920        0.4756163987       -0.0971517156
H            -0.4505796475        0.6918529678        0.6078867133
H            -0.4505796475       -0.1918529678        0.1078867133
H             0.4505796475        0.3081470322        0.3921132867
H             0.4505796475        0.1918529678       -0.1078867133
H            -0.4077889107        0.4843026575        0.5285223789
H            -0.4077889107        0.0156973425        0.0285223789
H             0.4077889107        0.5156973425        0.4714776211
H             0.4077889107       -0.0156973425       -0.0285223789
H            -0.3332441993        0.5609860120        0.4374109672
H            -0.3332441993       -0.0609860120       -0.0625890328
H             0.3332441993        0.4390139880        0.5625890328
H             0.3332441993        0.0609860120        0.0625890328
H            -0.3687713703        0.1763247069        0.5272245191
H            -0.3687713703        0.3236752931        0.0272245191
H             0.3687713703        0.8236752931        0.4727754809
H             0.3687713703       -0.3236752931       -0.0272245191
H            -0.2439752456        0.2226266771        0.6972685018
H            -0.2439752456        0.2773733229        0.1972685018
H             0.2439752456        0.7773733229        0.3027314982
H             0.2439752456       -0.2773733229       -0.1972685018
H            -0.2478194179        0.3703116492        0.6179251571
H            -0.2478194179        0.1296883508        0.1179251571
H             0.2478194179        0.6296883508        0.3820748429
H             0.2478194179       -0.1296883508       -0.1179251571
H            -0.1347530473        0.2941166324        0.7150070559
H            -0.1347530473        0.2058833676        0.2150070559
H             0.1347530473        0.7058833676        0.2849929441
H             0.1347530473       -0.2058833676       -0.2150070559
C            -0.1706760561        0.9025697448        0.4927673159
C            -0.1706760561       -0.4025697448       -0.0072326841
C             0.1706760561        0.0974302552        0.5072326841
C             0.1706760561        0.4025697448        0.0072326841
C            -0.2849278131        0.8664875290        0.4109878877
C            -0.2849278131       -0.3664875290       -0.0890121123
C             0.2849278131        0.1335124710        0.5890121123
C             0.2849278131        0.3664875290        0.0890121123
C            -0.3354250102        0.0195250569        0.3547252951
C            -0.3354250102        0.4804749431       -0.1452747049
C             0.3354250102        0.9804749431        0.6452747049
C             0.3354250102       -0.4804749431        0.1452747049
C            -0.3567480623        0.0545038780        0.2600412644
C            -0.3567480623        0.4454961220       -0.2399587356
C             0.3567480623        0.9454961220        0.7399587356
C             0.3567480623       -0.4454961220        0.2399587356
C            -0.4027696124        0.1962534478        0.2122795873
C            -0.4027696124        0.3037465522       -0.2877204127
C             0.4027696124        0.8037465522        0.7877204127
C             0.4027696124       -0.3037465522        0.2877204127
C            -0.4287653970        0.3052858434        0.2585486246
C            -0.4287653970        0.1947141566       -0.2414513754
C             0.4287653970        0.6947141566        0.7414513754
C             0.4287653970       -0.1947141566        0.2414513754
C            -0.4065889320        0.2721209740        0.3536544269
C            -0.4065889320        0.2278790260       -0.1463455731
C             0.4065889320        0.7278790260        0.6463455731
C             0.4065889320       -0.2278790260        0.1463455731
C            -0.3589276520        0.1322771216        0.4025353676
C            -0.3589276520        0.3677228784       -0.0974646324
C             0.3589276520        0.8677228784        0.5974646324
C             0.3589276520       -0.3677228784        0.0974646324
C            -0.1488577375        0.3473073778        0.5278393083
C            -0.1488577375        0.1526926222        0.0278393083
C             0.1488577375        0.6526926222        0.4721606917
C             0.1488577375       -0.1526926222       -0.0278393083
C            -0.1069480614        0.3909621169        0.4762884485
C            -0.1069480614        0.1090378831       -0.0237115515
C             0.1069480614        0.6090378831        0.5237115515
C             0.1069480614       -0.1090378831        0.0237115515
C            -0.0825108816        0.2751837546        0.4320586996
C            -0.0825108816        0.2248162454       -0.0679413004
C             0.0825108816        0.7248162454        0.5679413004
C             0.0825108816       -0.2248162454        0.0679413004
C            -0.1018322146        0.1158176097        0.4380764443
C            -0.1018322146        0.3841823903       -0.0619235557
C             0.1018322146        0.8841823903        0.5619235557
C             0.1018322146       -0.3841823903        0.0619235557
C            -0.1449005238        0.0722582648        0.4883793241
C            -0.1449005238        0.4277417352       -0.0116206759
C             0.1449005238        0.9277417352        0.5116206759
C             0.1449005238       -0.4277417352        0.0116206759
H            -0.1312433973        0.8237161240        0.4727863736
H            -0.1312433973       -0.3237161240       -0.0272136264
H             0.1312433973        0.1762838760        0.5272136264
H             0.1312433973        0.3237161240        0.0272136264
H            -0.0839050592        0.0244332326        0.4028622661
H            -0.0839050592        0.4755667674       -0.0971377339
H             0.0839050592        0.9755667674        0.5971377339
H             0.0839050592       -0.4755667674        0.0971377339
H            -0.0494089623        0.3081975267        0.3921715676
H            -0.0494089623        0.1918024733       -0.1078284324
H             0.0494089623        0.6918024733        0.6078284324
H             0.0494089623       -0.1918024733        0.1078284324
H            -0.0922079677        0.5157326617        0.4715344829
H            -0.0922079677       -0.0157326617       -0.0284655171
H             0.0922079677        0.4842673383        0.5284655171
H             0.0922079677        0.0157326617        0.0284655171
H            -0.1667658795        0.4390357208        0.5626316587
H            -0.1667658795        0.0609642792        0.0626316587
H             0.1667658795        0.5609642792        0.4373683413
H             0.1667658795       -0.0609642792       -0.0626316587
C            -0.3323820991        0.8118731963        0.4648202602
C            -0.3323820991       -0.3118731963       -0.0351797398
C             0.3323820991        0.1881268037        0.5351797398
C             0.3323820991        0.3118731963        0.0351797398
C            -0.2901568372        0.7377132443        0.3411227221
C            -0.2901568372       -0.2377132443       -0.1588772779
C             0.2901568372        0.2622867557        0.6588772779
C             0.2901568372        0.2377132443        0.1588772779
H            -0.2560580894        0.7773648396        0.3027480979
H            -0.2560580894       -0.2773648396       -0.1972519021
H             0.2560580894        0.2226351604        0.6972519021
H             0.2560580894        0.2773648396        0.1972519021
H            -0.2521903555        0.6296975846        0.3821142412
H            -0.2521903555       -0.1296975846       -0.1178857588
H             0.2521903555        0.3703024154        0.6178857588
H             0.2521903555        0.1296975846        0.1178857588
H            -0.3652671163        0.7058697153        0.2850389278
H            -0.3652671163       -0.2058697153       -0.2149610722
H             0.3652671163        0.2941302847        0.7149610722
H             0.3652671163        0.2058697153        0.2149610722
H            -0.4261525225        0.3569328673        0.3906547729
H            -0.4261525225        0.1430671327       -0.1093452271
H             0.4261525225        0.6430671327        0.6093452271
H             0.4261525225       -0.1430671327        0.1093452271
H            -0.4663337609        0.4147850941        0.2212408768
H            -0.4663337609        0.0852149059       -0.2787591232
H             0.4663337609        0.5852149059        0.7787591232
H             0.4663337609       -0.0852149059        0.2787591232
H            -0.4199554310        0.2199863685        0.1378600247
H            -0.4199554310        0.2800136315       -0.3621399753
H             0.4199554310        0.7800136315        0.8621399753
H             0.4199554310       -0.2800136315        0.3621399753
H            -0.3365767831        0.9717277570        0.2226977410
H            -0.3365767831       -0.4717277570       -0.2773022590
H             0.3365767831        0.0282722430        0.7773022590
H             0.3365767831        0.4717277570        0.2773022590



data_15_photodimer_d1.344_E7.299
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.632207527773769
_cell_length_b 8.1461300199999993
_cell_length_c 20.150444502364646
_cell_angle_alpha 90.
_cell_angle_beta 122.01857452440728
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4235570159        0.0331238822        0.1838889727
C             0.4235570159        0.4668761178       -0.3161110273
C            -0.4235570159        0.9668761178        0.8161110273
C            -0.4235570159       -0.4668761178        0.3161110273
C             0.3860540237        0.9975879597        0.1061138183
C             0.3860540237       -0.4975879597       -0.3938861817
C            -0.3860540237        0.0024120403        0.8938861817
C            -0.3860540237        0.4975879597        0.3938861817
C             0.2875090199        0.9025002482        0.0607083513
C             0.2875090199       -0.4025002482       -0.4392916487
C            -0.2875090199        0.0974997518        0.9392916487
C            -0.2875090199        0.4025002482        0.4392916487
C             0.2263331758        0.8451158422        0.0935521989
C             0.2263331758       -0.3451158422       -0.4064478011
C            -0.2263331758        0.1548841578        0.9064478011
C            -0.2263331758        0.3451158422        0.4064478011
C             0.2514059092        0.3646498552        0.1832984487
C             0.2514059092        0.1353501448       -0.3167015513
C            -0.2514059092        0.6353501448        0.8167015513
C            -0.2514059092       -0.1353501448        0.3167015513
C             0.1789125035        0.4084442170        0.1049796242
C             0.1789125035        0.0915557830       -0.3950203758
C            -0.1789125035        0.5915557830        0.8950203758
C            -0.1789125035       -0.0915557830        0.3950203758
C             0.0818011524        0.3131925881        0.0563072035
C             0.0818011524        0.1868074119       -0.4436927965
C            -0.0818011524        0.6868074119        0.9436927965
C            -0.0818011524       -0.1868074119        0.4436927965
C             0.0557250857        0.1774412064        0.0864474677
C             0.0557250857        0.3225587936       -0.4135525323
C            -0.0557250857        0.8225587936        0.9135525323
C            -0.0557250857       -0.3225587936        0.4135525323
C             0.3933468692        0.0191443313        0.2998611750
C             0.3933468692        0.4808556687       -0.2001388250
C            -0.3933468692        0.9808556687        0.7001388250
C            -0.3933468692       -0.4808556687        0.2001388250
C             0.3084441937        0.1677148979        0.2951903872
C             0.3084441937        0.3322851021       -0.2048096128
C            -0.3084441937        0.8322851021        0.7048096128
C            -0.3084441937       -0.3322851021        0.2048096128
C             0.3623102304        0.9761772784        0.2171026693
C             0.3623102304       -0.4761772784       -0.2828973307
C            -0.3623102304        0.0238227216        0.7828973307
C            -0.3623102304        0.4761772784        0.2828973307
C             0.2618261641        0.8826265807        0.1705435779
C             0.2618261641       -0.3826265807       -0.3294564221
C            -0.2618261641        0.1173734193        0.8294564221
C            -0.2618261641        0.3826265807        0.3294564221
C             0.2275288391        0.2260342203        0.2128678984
C             0.2275288391        0.2739657797       -0.2871321016
C            -0.2275288391        0.7739657797        0.7871321016
C            -0.2275288391       -0.2739657797        0.2871321016
C             0.3725784473        0.8671536229        0.3351668423
C             0.3725784473       -0.3671536229       -0.1648331577
C            -0.3725784473        0.1328463771        0.6648331577
C            -0.3725784473        0.3671536229        0.1648331577
C            -0.4825451068        0.0813205098        0.3504355134
C            -0.4825451068        0.4186794902       -0.1495644866
C             0.4825451068        0.9186794902        0.6495644866
C             0.4825451068       -0.4186794902        0.1495644866
H            -0.4997813212        0.1091833737        0.2176725525
H            -0.4997813212        0.3908166263       -0.2823274475
H             0.4997813212        0.8908166263        0.7823274475
H             0.4997813212       -0.3908166263        0.2823274475
H             0.4351643176        0.0447685293        0.0818252585
H             0.4351643176        0.4552314707       -0.4181747415
H            -0.4351643176        0.9552314707        0.9181747415
H            -0.4351643176       -0.4552314707        0.4181747415
H             0.2586467749        0.8718366618        1.0004644074
H             0.2586467749       -0.3718366618        0.5004644074
H            -0.2586467749        0.1281633382       -0.0004644074
H            -0.2586467749        0.3718366618       -0.5004644074
H             0.1486286639        0.7719360875        0.0587489381
H             0.1486286639       -0.2719360875       -0.4412510619
H            -0.1486286639        0.2280639125        0.9412510619
H            -0.1486286639        0.2719360875        0.4412510619
H             0.3282563060        0.4371360294        0.2217838601
H             0.3282563060        0.0628639706       -0.2782161399
H            -0.3282563060        0.5628639706        0.7782161399
H            -0.3282563060       -0.0628639706        0.2782161399
H             0.1993841278        0.5154503753        0.0822445984
H             0.1993841278       -0.0154503753       -0.4177554016
H            -0.1993841278        0.4845496247        0.9177554016
H            -0.1993841278        0.0154503753        0.4177554016
H             0.0261240577        0.3449731090        0.9946288774
H             0.0261240577        0.1550268910        0.4946288774
H            -0.0261240577        0.6550268910        0.0053711226
H            -0.0261240577       -0.1550268910       -0.4946288774
H            -0.0207466834        0.1048938852        0.0478403344
H            -0.0207466834        0.3951061148       -0.4521596656
H             0.0207466834        0.8951061148        0.9521596656
H             0.0207466834       -0.3951061148        0.4521596656
H             0.3668544463        0.2682035013        0.3299264469
H             0.3668544463        0.2317964987       -0.1700735531
H            -0.3668544463        0.7317964987        0.6700735531
H            -0.3668544463       -0.2317964987        0.1700735531
H            -0.4688329076        0.1901626204        0.3245374022
H            -0.4688329076        0.3098373796       -0.1754625978
H             0.4688329076        0.8098373796        0.6754625978
H             0.4688329076       -0.3098373796        0.1754625978
H            -0.4625897648        0.1175164459        0.4086777895
H            -0.4625897648        0.3824835541       -0.0913222105
H             0.4625897648        0.8824835541        0.5913222105
H             0.4625897648       -0.3824835541        0.0913222105
H            -0.4204465306        0.9865534999        0.3576828399
H            -0.4204465306       -0.4865534999       -0.1423171601
H             0.4204465306        0.0134465001        0.6423171601
H             0.4204465306        0.4865534999        0.1423171601
C             0.1916684624        0.8322260370        0.2047898035
C             0.1916684624       -0.3322260370       -0.2952101965
C            -0.1916684624        0.1677739630        0.7952101965
C            -0.1916684624        0.3322260370        0.2952101965
C             0.1067644995        0.9807785969        0.2001275456
C             0.1067644995       -0.4807785969       -0.2998724544
C            -0.1067644995        0.0192214031        0.7998724544
C            -0.1067644995        0.4807785969        0.2998724544
C             0.1378116280        0.0237606455        0.2828878594
C             0.1378116280        0.4762393545       -0.2171121406
C            -0.1378116280        0.9762393545        0.7171121406
C            -0.1378116280       -0.4762393545        0.2171121406
C             0.0765715566        0.9668059093        0.3161033803
C             0.0765715566       -0.4668059093       -0.1838966197
C            -0.0765715566        0.0331940907        0.6838966197
C            -0.0765715566        0.4668059093        0.1838966197
C             0.1140461120        0.0023837097        0.3938693634
C             0.1140461120        0.4976162903       -0.1061306366
C            -0.1140461120        0.9976162903        0.6061306366
C            -0.1140461120       -0.4976162903        0.1061306366
C             0.2125648749        0.0975301594        0.4392646991
C             0.2125648749        0.4024698406       -0.0607353009
C            -0.2125648749        0.9024698406        0.5607353009
C            -0.2125648749       -0.4024698406        0.0607353009
C             0.2737459339        0.1549079162        0.4064221936
C             0.2737459339        0.3450920838       -0.0935778064
C            -0.2737459339        0.8450920838        0.5935778064
C            -0.2737459339       -0.3450920838        0.0935778064
C             0.2382839607        0.1173438729        0.3294411093
C             0.2382839607        0.3826561271       -0.1705588907
C            -0.2382839607        0.8826561271        0.6705588907
C            -0.2382839607       -0.3826561271        0.1705588907
C             0.4443136053        0.8225526696        0.4135519937
C             0.4443136053       -0.3225526696       -0.0864480063
C            -0.4443136053        0.1774473304        0.5864480063
C            -0.4443136053        0.3225526696        0.0864480063
C             0.4181901711        0.6868552069        0.4436951018
C             0.4181901711       -0.1868552069       -0.0563048982
C            -0.4181901711        0.3131447931        0.5563048982
C            -0.4181901711        0.1868552069        0.0563048982
C             0.3210921278        0.5915864990        0.3950137108
C             0.3210921278       -0.0915864990       -0.1049862892
C            -0.3210921278        0.4084135010        0.6049862892
C            -0.3210921278        0.0915864990        0.1049862892
C             0.2486434465        0.6353285924        0.3166835331
C             0.2486434465       -0.1353285924       -0.1833164669
C            -0.2486434465        0.3646714076        0.6833164669
C            -0.2486434465        0.1353285924        0.1833164669
C             0.2725633898        0.7739014834        0.2871120286
C             0.2725633898       -0.2739014834       -0.2128879714
C            -0.2725633898        0.2260985166        0.7128879714
C            -0.2725633898        0.2739014834        0.2128879714
H             0.1332673071        0.7317394911        0.1700418422
H             0.1332673071       -0.2317394911       -0.3299581578
H            -0.1332673071        0.2682605089        0.8299581578
H            -0.1332673071        0.2317394911        0.3299581578
H             0.1717821642        0.5628612039        0.2781961446
H             0.1717821642       -0.0628612039       -0.2218038554
H            -0.1717821642        0.4371387961        0.7218038554
H            -0.1717821642        0.0628612039        0.2218038554
H             0.3005961657        0.4846036119        0.4177478010
H             0.3005961657        0.0153963881       -0.0822521990
H            -0.3005961657        0.5153963881        0.5822521990
H            -0.3005961657       -0.0153963881        0.0822521990
H             0.4738150097        0.6551334236        0.5053852342
H             0.4738150097       -0.1551334236        0.0053852342
H            -0.4738150097        0.3448665764        0.4946147658
H            -0.4738150097        0.1551334236       -0.0053852342
H            -0.4792208634        0.8951050856        0.4521664691
H            -0.4792208634       -0.3951050856       -0.0478335309
H             0.4792208634        0.1048949144        0.5478335309
H             0.4792208634        0.3951050856        0.0478335309
C             0.1275080926        0.1327850536        0.1648196331
C             0.1275080926        0.3672149464       -0.3351803669
C            -0.1275080926        0.8672149464        0.8351803669
C            -0.1275080926       -0.3672149464        0.3351803669
C            -0.0173350433        0.9185643096        0.1495593958
C            -0.0173350433       -0.4185643096       -0.3504406042
C             0.0173350433        0.0814356904        0.8504406042
C             0.0173350433        0.4185643096        0.3504406042
H            -0.0310199176        0.8096890743        0.1754523503
H            -0.0310199176       -0.3096890743       -0.3245476497
H             0.0310199176        0.1903109257        0.8245476497
H             0.0310199176        0.3096890743        0.3245476497
H            -0.0372910996        0.8824023828        0.0913124915
H            -0.0372910996       -0.3824023828       -0.4086875085
H             0.0372910996        0.1175976172        0.9086875085
H             0.0372910996        0.3824023828        0.4086875085
H            -0.0794516624        0.0132917410        0.1423213089
H            -0.0794516624        0.4867082590       -0.3576786911
H             0.0794516624        0.9867082590        0.8576786911
H             0.0794516624       -0.4867082590        0.3576786911
H             0.3514218426        0.2281505839        0.4412166135
H             0.3514218426        0.2718494161       -0.0587833865
H            -0.3514218426        0.7718494161        0.5587833865
H            -0.3514218426       -0.2718494161        0.0587833865
H             0.2414083119        0.1282214001        0.4995029211
H             0.2414083119        0.3717785999       -0.0004970789
H            -0.2414083119        0.8717785999        0.5004970789
H            -0.2414083119       -0.3717785999        0.0004970789
H             0.0649331960        0.9551972713        0.4181556475
H             0.0649331960       -0.4551972713       -0.0818443525
H            -0.0649331960        0.0448027287        0.5818443525
H            -0.0649331960        0.4551972713        0.0818443525
H            -0.0000713368        0.8907134420        0.2823194493
H            -0.0000713368       -0.3907134420       -0.2176805507
H             0.0000713368        0.1092865580        0.7176805507
H             0.0000713368        0.3907134420        0.2176805507



data_16_photodimer_d1.323_E7.462
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 12.673495618481178
_cell_length_b 8.2254605450000007
_cell_length_c 19.556045284680707
_cell_angle_alpha 90.
_cell_angle_beta 71.060142825757737
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.1627527158        0.6129906180        0.3851545752
C            -0.1627527158       -0.1129906180       -0.1148454248
C             0.1627527158        0.3870093820        0.6148454248
C             0.1627527158        0.1129906180        0.1148454248
C            -0.2169860231        0.7320976408        0.4351345583
C            -0.2169860231       -0.2320976408       -0.0648654417
C             0.2169860231        0.2679023592        0.5648654417
C             0.2169860231        0.2320976408        0.0648654417
C            -0.2927721192        0.8368773306        0.4200216282
C            -0.2927721192       -0.3368773306       -0.0799783718
C             0.2927721192        0.1631226694        0.5799783718
C             0.2927721192        0.3368773306        0.0799783718
C            -0.3146048154        0.8217391826        0.3548585869
C            -0.3146048154       -0.3217391826       -0.1451414131
C             0.3146048154        0.1782608174        0.6451414131
C             0.3146048154        0.3217391826        0.1451414131
C            -0.3519429756        0.2601944269        0.3897441511
C            -0.3519429756        0.2398055731       -0.1102558489
C             0.3519429756        0.7398055731        0.6102558489
C             0.3519429756       -0.2398055731        0.1102558489
C            -0.4543516416        0.2849822620        0.4435322513
C            -0.4543516416        0.2150177380       -0.0564677487
C             0.4543516416        0.7150177380        0.5564677487
C             0.4543516416       -0.2150177380        0.0564677487
C             0.4693556188        0.3936416688        0.4313185597
C             0.4693556188        0.1063583312       -0.0686814403
C            -0.4693556188        0.6063583312        0.5686814403
C            -0.4693556188       -0.1063583312        0.0686814403
C             0.4945692286        0.4743186875        0.3652184163
C             0.4945692286        0.0256813125       -0.1347815837
C            -0.4945692286        0.5256813125        0.6347815837
C            -0.4945692286       -0.0256813125        0.1347815837
C            -0.1286983624        0.4684351754        0.2628289123
C            -0.1286983624        0.0315648246       -0.2371710877
C             0.1286983624        0.5315648246        0.7371710877
C             0.1286983624       -0.0315648246        0.2371710877
C            -0.2158487356        0.3207072284        0.2653251098
C            -0.2158487356        0.1792927716       -0.2346748902
C             0.2158487356        0.6792927716        0.7346748902
C             0.2158487356       -0.1792927716        0.2346748902
C            -0.1844994655        0.5961577190        0.3199145888
C            -0.1844994655       -0.0961577190       -0.1800854112
C             0.1844994655        0.4038422810        0.6800854112
C             0.1844994655        0.0961577190        0.1800854112
C            -0.2619850229        0.7014786114        0.3053302164
C            -0.2619850229       -0.2014786114       -0.1946697836
C             0.2619850229        0.2985213886        0.6946697836
C             0.2619850229        0.2014786114        0.1946697836
C            -0.3260407141        0.3423720033        0.3240842829
C            -0.3260407141        0.1576279967       -0.1759157171
C             0.3260407141        0.6576279967        0.6759157171
C             0.3260407141       -0.1576279967        0.1759157171
C            -0.0964109530        0.5518724253        0.1891749503
C            -0.0964109530       -0.0518724253       -0.3108250497
C             0.0964109530        0.4481275747        0.8108250497
C             0.0964109530        0.0518724253        0.3108250497
C            -0.0277336687        0.3914299880        0.2761638287
C            -0.0277336687        0.1085700120       -0.2238361713
C             0.0277336687        0.6085700120        0.7238361713
C             0.0277336687       -0.1085700120        0.2238361713
H            -0.1030497213        0.5330803968        0.3976324040
H            -0.1030497213       -0.0330803968       -0.1023675960
H             0.1030497213        0.4669196032        0.6023675960
H             0.1030497213        0.0330803968        0.1023675960
H            -0.1987416890        0.7452728638        0.4854778164
H            -0.1987416890       -0.2452728638       -0.0145221836
H             0.1987416890        0.2547271362        0.5145221836
H             0.1987416890        0.2452728638        0.0145221836
H            -0.3346767353        0.9298708237        0.4589964431
H            -0.3346767353       -0.4298708237       -0.0410035569
H             0.3346767353        0.0701291763        0.5410035569
H             0.3346767353        0.4298708237        0.0410035569
H            -0.3730475178        0.9042417389        0.3422871179
H            -0.3730475178       -0.4042417389       -0.1577128821
H             0.3730475178        0.0957582611        0.6577128821
H             0.3730475178        0.4042417389        0.1577128821
H            -0.2905552821        0.1767722259        0.3982414019
H            -0.2905552821        0.3232277741       -0.1017585981
H             0.2905552821        0.8232277741        0.6017585981
H             0.2905552821       -0.3232277741        0.1017585981
H            -0.4745529314        0.2222592245        0.4952392155
H            -0.4745529314        0.2777407755       -0.0047607845
H             0.4745529314        0.7777407755        0.5047607845
H             0.4745529314       -0.2777407755        0.0047607845
H             0.3902565679        0.4160110620        0.4735224801
H             0.3902565679        0.0839889380       -0.0264775199
H            -0.3902565679        0.5839889380        0.5264775199
H            -0.3902565679       -0.0839889380        0.0264775199
H             0.4335804267        0.5578279292        0.3568019583
H             0.4335804267       -0.0578279292       -0.1431980417
H            -0.4335804267        0.4421720708        0.6431980417
H            -0.4335804267        0.0578279292        0.1431980417
H            -0.1751416522        0.2109381820        0.2765330647
H            -0.1751416522        0.2890618180       -0.2234669353
H             0.1751416522        0.7890618180        0.7234669353
H             0.1751416522       -0.2890618180        0.2234669353
H            -0.0508637762        0.3321865905        0.3290764188
H            -0.0508637762        0.1678134095       -0.1709235812
H             0.0508637762        0.6678134095        0.6709235812
H             0.0508637762       -0.1678134095        0.1709235812
H             0.0088310294        0.2978099497        0.2356618206
H             0.0088310294        0.2021900503       -0.2643381794
H            -0.0088310294        0.7021900503        0.7643381794
H            -0.0088310294       -0.2021900503        0.2643381794
H             0.0374159471        0.4816590778        0.2730011471
H             0.0374159471        0.0183409222       -0.2269988529
H            -0.0374159471        0.5183409222        0.7269988529
H            -0.0374159471       -0.0183409222        0.2269988529
C            -0.2842512071        0.6800611800        0.2347648856
C            -0.2842512071       -0.1800611800       -0.2652351144
C             0.2842512071        0.3199388200        0.7652351144
C             0.2842512071        0.1800611800        0.2652351144
C            -0.3713958718        0.5323326779        0.2372538298
C            -0.3713958718       -0.0323326779       -0.2627461702
C             0.3713958718        0.4676673221        0.7627461702
C             0.3713958718        0.0323326779        0.2627461702
C            -0.3155808530        0.4046224978        0.1801666242
C            -0.3155808530        0.0953775022       -0.3198333758
C             0.3155808530        0.5953775022        0.8198333758
C             0.3155808530       -0.0953775022        0.3198333758
C            -0.3373068310        0.3878264100        0.1149189665
C            -0.3373068310        0.1121735900       -0.3850810335
C             0.3373068310        0.6121735900        0.8850810335
C             0.3373068310       -0.1121735900        0.3850810335
C            -0.2830863020        0.2687089917        0.0649430506
C            -0.2830863020        0.2312910083       -0.4350569494
C             0.2830863020        0.7312910083        0.9350569494
C             0.2830863020       -0.2312910083        0.4350569494
C            -0.2073336736        0.1638813568        0.0800663472
C            -0.2073336736        0.3361186432       -0.4199336528
C             0.2073336736        0.8361186432        0.9199336528
C             0.2073336736       -0.3361186432        0.4199336528
C            -0.1855099399        0.1790026320        0.1452336069
C            -0.1855099399        0.3209973680       -0.3547663931
C             0.1855099399        0.8209973680        0.8547663931
C             0.1855099399       -0.3209973680        0.3547663931
C            -0.2381136177        0.2992800547        0.1947581957
C            -0.2381136177        0.2007199453       -0.3052418043
C             0.2381136177        0.7007199453        0.8052418043
C             0.2381136177       -0.2007199453        0.3052418043
C             0.0052697508        0.5262892571        0.1348310099
C             0.0052697508       -0.0262892571       -0.3651689901
C            -0.0052697508        0.4737107429        0.8651689901
C            -0.0052697508        0.0262892571        0.3651689901
C             0.0304458136        0.6068673430        0.0687098443
C             0.0304458136       -0.1068673430       -0.4312901557
C            -0.0304458136        0.3931326570        0.9312901557
C            -0.0304458136        0.1068673430        0.4312901557
C            -0.0458229561        0.7155905866        0.0565102455
C            -0.0458229561       -0.2155905866       -0.4434897545
C             0.0458229561        0.2844094134        0.9434897545
C             0.0458229561        0.2155905866        0.4434897545
C            -0.1481890493        0.7405030271        0.1103255902
C            -0.1481890493       -0.2405030271       -0.3896744098
C             0.1481890493        0.2594969729        0.8896744098
C             0.1481890493        0.2405030271        0.3896744098
C            -0.1740673682        0.6583851853        0.1759987074
C            -0.1740673682       -0.1583851853       -0.3240012926
C             0.1740673682        0.3416148147        0.8240012926
C             0.1740673682        0.1583851853        0.3240012926
H            -0.3249617673        0.7898320318        0.2235625421
H            -0.3249617673       -0.2898320318       -0.2764374579
H             0.3249617673        0.2101679682        0.7764374579
H             0.3249617673        0.2898320318        0.2764374579
H            -0.2095686545        0.8239446420        0.1018313798
H            -0.2095686545       -0.3239446420       -0.3981686202
H             0.2095686545        0.1760553580        0.8981686202
H             0.2095686545        0.3239446420        0.3981686202
H            -0.0256400668        0.7782696281        0.0047935929
H            -0.0256400668       -0.2782696281       -0.4952064071
H             0.0256400668        0.2217303719        0.9952064071
H             0.0256400668        0.2782696281        0.4952064071
H             0.1094983751        0.5843726773        0.0264825956
H             0.1094983751       -0.0843726773       -0.4735174044
H            -0.1094983751        0.4156273227        0.9735174044
H            -0.1094983751        0.0843726773        0.4735174044
H             0.0662438684        0.4427361880        0.1432367933
H             0.0662438684        0.0572638120       -0.3567632067
H            -0.0662438684        0.5572638120        0.8567632067
H            -0.0662438684       -0.0572638120        0.3567632067
C            -0.4037024180        0.4488622121        0.3109013738
C            -0.4037024180        0.0511377879       -0.1890986262
C             0.4037024180        0.5511377879        0.6890986262
C             0.4037024180       -0.0511377879        0.1890986262
C            -0.4723535459        0.6093277666        0.2239082224
C            -0.4723535459       -0.1093277666       -0.2760917776
C             0.4723535459        0.3906722334        0.7760917776
C             0.4723535459        0.1093277666        0.2760917776
H            -0.4492118770        0.6685781093        0.1709974584
H            -0.4492118770       -0.1685781093       -0.3290025416
H             0.4492118770        0.3314218907        0.8290025416
H             0.4492118770        0.1685781093        0.3290025416
H             0.4910664995        0.7029368146        0.2644121090
H             0.4910664995       -0.2029368146       -0.2355878910
H            -0.4910664995        0.2970631854        0.7355878910
H            -0.4910664995        0.2029368146        0.2355878910
H             0.4625065098        0.5190907324        0.2270585836
H             0.4625065098       -0.0190907324       -0.2729414164
H            -0.4625065098        0.4809092676        0.7729414164
H            -0.4625065098        0.0190907324        0.2729414164
H            -0.1270854521        0.0964761334        0.1578104386
H            -0.1270854521        0.4035238666       -0.3421895614
H             0.1270854521        0.9035238666        0.8421895614
H             0.1270854521       -0.4035238666        0.3421895614
H            -0.1654439500        0.0708723073        0.0410951903
H            -0.1654439500        0.4291276927       -0.4589048097
H             0.1654439500        0.9291276927        0.9589048097
H             0.1654439500       -0.4291276927        0.4589048097
H            -0.3013159430        0.2555652596        0.0145934627
H            -0.3013159430        0.2444347404       -0.4854065373
H             0.3013159430        0.7444347404        0.9854065373
H             0.3013159430       -0.2444347404        0.4854065373
H            -0.3969808424        0.4677763880        0.1024322583
H            -0.3969808424        0.0322236120       -0.3975677417
H             0.3969808424        0.5322236120        0.8975677417
H             0.3969808424       -0.0322236120        0.3975677417



data_17_photodimer_d1.352_E7.619
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.203562436999999
_cell_length_b 13.813586332
_cell_length_c 8.4311785149999992
_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             0.6801399954        0.3982512239        0.4424225447
C            -0.1801399954        0.6017487761        0.9424225447
C             0.3198600046       -0.1017487761        0.0575774553
C             0.1801399954        0.1017487761       -0.4424225447
C             0.7003519083        0.3482893036        0.3039237384
C            -0.2003519083        0.6517106964        0.8039237384
C             0.2996480917       -0.1517106964        0.1960762616
C             0.2003519083        0.1517106964       -0.3039237384
C             0.6384354557        0.3148954625        0.2033085085
C            -0.1384354557        0.6851045375        0.7033085085
C             0.3615645443       -0.1851045375        0.2966914915
C             0.1384354557        0.1851045375       -0.2033085085
C             0.5561934267        0.3345519171        0.2400936158
C            -0.0561934267        0.6654480829        0.7400936158
C             0.4438065733       -0.1654480829        0.2599063842
C             0.0561934267        0.1654480829       -0.2400936158
C             0.6398499395        0.6483943902        0.3633937887
C            -0.1398499395        0.3516056098        0.8633937887
C             0.3601500605        0.1483943902        0.1366062113
C             0.1398499395       -0.1483943902       -0.3633937887
C             0.6521241502        0.6670413947        0.2026770001
C            -0.1521241502        0.3329586053        0.7026770001
C             0.3478758498        0.1670413947        0.2973229999
C             0.1521241502       -0.1670413947       -0.2026770001
C             0.5907737791        0.6432042468        0.0940608025
C            -0.0907737791        0.3567957532        0.5940608025
C             0.4092262209        0.1432042468        0.4059391975
C             0.0907737791       -0.1432042468       -0.0940608025
C             0.5178318326        0.5996464907        0.1452639518
C            -0.0178318326        0.4003535093        0.6452639518
C             0.4821681674        0.0996464907        0.3547360482
C             0.0178318326       -0.0996464907       -0.1452639518
C             0.5719686086        0.4705741928       -0.3687592202
C            -0.0719686086        0.5294258072        0.1312407798
C             0.4280313914       -0.0294258072        0.8687592202
C             0.0719686086        0.0294258072        0.3687592202
C             0.5515309818        0.5833922849       -0.4125570574
C            -0.0515309818        0.4166077151        0.0874429426
C             0.4484690182        0.0833922849        0.9125570574
C             0.0515309818       -0.0833922849        0.4125570574
C             0.5980202549        0.4173217045        0.4805835354
C            -0.0980202549        0.5826782955        0.9805835354
C             0.4019797451       -0.0826782955        0.0194164646
C             0.0980202549        0.0826782955       -0.4805835354
C             0.5358926382        0.3879794237        0.3747236976
C            -0.0358926382        0.6120205763        0.8747236976
C             0.4641073618       -0.1120205763        0.1252763024
C             0.0358926382        0.1120205763       -0.3747236976
C             0.5670356535        0.6050462752        0.4151247437
C            -0.0670356535        0.3949537248        0.9151247437
C             0.4329643465        0.1050462752        0.0848752563
C             0.0670356535       -0.1050462752       -0.4151247437
C             0.4945512311        0.4205698320       -0.3056490856
C             0.0054487689        0.5794301680        0.1943509144
C             0.5054487689       -0.0794301680        0.8056490856
C            -0.0054487689        0.0794301680        0.3056490856
C             0.6410712238        0.4705978516       -0.2452785647
C            -0.1410712238        0.5294021484        0.2547214353
C             0.3589287762       -0.0294021484        0.7452785647
C             0.1410712238        0.0294021484        0.2452785647
H             0.7295084888        0.4230073573       -0.4804046945
H            -0.2295084888        0.5769926427        0.0195953055
H             0.2704915112       -0.0769926427        0.9804046945
H             0.2295084888        0.0769926427        0.4804046945
H             0.7649632628        0.3349008498        0.2766852789
H            -0.2649632628        0.6650991502        0.7766852789
H             0.2350367372       -0.1650991502        0.2233147211
H             0.2649632628        0.1650991502       -0.2766852789
H             0.6533185345        0.2737166420        0.0968999184
H            -0.1533185345        0.7262833580        0.5968999184
H             0.3466814655       -0.2262833580        0.4031000816
H             0.1533185345        0.2262833580       -0.0968999184
H             0.5072939035        0.3072808021        0.1637839912
H            -0.0072939035        0.6927191979        0.6637839912
H             0.4927060965       -0.1927191979        0.3362160088
H             0.0072939035        0.1927191979       -0.1637839912
H             0.6874584584        0.6669132234        0.4496114853
H            -0.1874584584        0.3330867766        0.9496114853
H             0.3125415416        0.1669132234        0.0503885147
H             0.1874584584       -0.1669132234       -0.4496114853
H             0.7093887590        0.6997376989        0.1622943758
H            -0.2093887590        0.3002623011        0.6622943758
H             0.2906112410        0.1997376989        0.3377056242
H             0.2093887590       -0.1997376989       -0.1622943758
H             0.5995284098        0.6597113073       -0.0309831759
H            -0.0995284098        0.3402886927        0.4690168241
H             0.4004715902        0.1597113073        0.5309831759
H             0.0995284098       -0.1597113073        0.0309831759
H             0.4707423471        0.5817674527        0.0582785633
H             0.0292576529        0.4182325473        0.5582785633
H             0.5292576529        0.0817674527        0.4417214367
H            -0.0292576529       -0.0817674527       -0.0582785633
H             0.5937732635        0.6267367727       -0.3399150776
H            -0.0937732635        0.3732632273        0.1600849224
H             0.4062267365        0.1267367727        0.8399150776
H             0.0937732635       -0.1267367727        0.3399150776
H             0.6966396040        0.5060081253       -0.2908287949
H            -0.1966396040        0.4939918747        0.2091712051
H             0.3033603960        0.0060081253        0.7908287949
H             0.1966396040       -0.0060081253        0.2908287949
H             0.6225843637        0.5100091327       -0.1383023992
H            -0.1225843637        0.4899908673        0.3616976008
H             0.3774156363        0.0100091327        0.6383023992
H             0.1225843637       -0.0100091327        0.1383023992
H             0.6574185168        0.3964720945       -0.2105861393
H            -0.1574185168        0.6035279055        0.2894138607
H             0.3425814832       -0.1035279055        0.7105861393
H             0.1574185168        0.1035279055        0.2105861393
C             0.4484158238        0.4165961950        0.4124782695
C             0.0515841762        0.5834038050        0.9124782695
C             0.5515841762       -0.0834038050        0.0875217305
C            -0.0515841762        0.0834038050       -0.4124782695
C             0.4279776332        0.5294138306        0.3686811893
C             0.0720223668        0.4705861694        0.8686811893
C             0.5720223668        0.0294138306        0.1313188107
C            -0.0720223668       -0.0294138306       -0.3686811893
C             0.4019278066        0.5826699423       -0.4806641211
C             0.0980721934        0.4173300577        0.0193358789
C             0.5980721934        0.0826699423        0.9806641211
C            -0.0980721934       -0.0826699423        0.4806641211
C             0.3198094034        0.6017533843       -0.4425167644
C             0.1801905966        0.3982466157        0.0574832356
C             0.6801905966        0.1017533843        0.9425167644
C            -0.1801905966       -0.1017533843        0.4425167644
C             0.2995962898        0.6517317344       -0.3040340172
C             0.2004037102        0.3482682656        0.1959659828
C             0.7004037102        0.1517317344        0.8040340172
C            -0.2004037102       -0.1517317344        0.3040340172
C             0.3615119827        0.6851258315       -0.2034183734
C             0.1384880173        0.3148741685        0.2965816266
C             0.6384880173        0.1851258315        0.7034183734
C            -0.1384880173       -0.1851258315        0.2034183734
C             0.4437538411        0.6654562717       -0.2401892806
C             0.0562461589        0.3345437283        0.2598107194
C             0.5562461589        0.1654562717        0.7401892806
C            -0.0562461589       -0.1654562717        0.2401892806
C             0.4640548031        0.6120137522       -0.3748043619
C             0.0359451969        0.3879862478        0.1251956381
C             0.5359451969        0.1120137522        0.8748043619
C            -0.0359451969       -0.1120137522        0.3748043619
C             0.4821066149        0.4003567140       -0.1453405095
C             0.0178933851        0.5996432860        0.3546594905
C             0.5178933851       -0.0996432860        0.6453405095
C            -0.0178933851        0.0996432860        0.1453405095
C             0.4091689525        0.3567895740       -0.0941388721
C             0.0908310475        0.6432104260        0.4058611279
C             0.5908310475       -0.1432104260        0.5941388721
C            -0.0908310475        0.1432104260        0.0941388721
C             0.3478238542        0.3329395223       -0.2027595111
C             0.1521761458        0.6670604777        0.2972404889
C             0.6521761458       -0.1670604777        0.7027595111
C            -0.1521761458        0.1670604777        0.2027595111
C             0.3600982232        0.3515879061       -0.3634749867
C             0.1399017768        0.6484120939        0.1365250133
C             0.6399017768       -0.1484120939        0.8634749867
C            -0.1399017768        0.1484120939        0.3634749867
C             0.4329101782        0.3949403942       -0.4152052238
C             0.0670898218        0.6050596058        0.0847947762
C             0.5670898218       -0.1050596058        0.9152052238
C            -0.0670898218        0.1050596058        0.4152052238
H             0.4061768193        0.3732497382        0.3398323794
H             0.0938231807        0.6267502618        0.8398323794
H             0.5938231807       -0.1267502618        0.1601676206
H            -0.0938231807        0.1267502618       -0.3398323794
H             0.3124884755        0.3330667074       -0.4496892819
H             0.1875115245        0.6669332926        0.0503107181
H             0.6875115245       -0.1669332926        0.9496892819
H            -0.1875115245        0.1669332926        0.4496892819
H             0.2905654482        0.3002244113       -0.1623899596
H             0.2094345518        0.6997755887        0.3376100404
H             0.7094345518       -0.1997755887        0.6623899596
H            -0.2094345518        0.1997755887        0.1623899596
H             0.4004095659        0.3402980191        0.0309097258
H             0.0995904341        0.6597019809        0.5309097258
H             0.5995904341       -0.1597019809        0.4690902742
H            -0.0995904341        0.1597019809       -0.0309097258
H             0.5291888945        0.4182523918       -0.0583495985
H            -0.0291888945        0.5817476082        0.4416504015
H             0.4708111055       -0.0817476082        0.5583495985
H             0.0291888945        0.0817476082        0.0583495985
C             0.5053935675        0.5794204329        0.3055700288
C            -0.0053935675        0.4205795671        0.8055700288
C             0.4946064325        0.0794204329        0.1944299712
C             0.0053935675       -0.0794204329       -0.3055700288
C             0.3588743052        0.5293941451        0.2452038239
C             0.1411256948        0.4706058549        0.7452038239
C             0.6411256948        0.0293941451        0.2547961761
C            -0.1411256948       -0.0293941451       -0.2452038239
H             0.3033048122        0.4939846433        0.2907492545
H             0.1966951878        0.5060153567        0.7907492545
H             0.6966951878       -0.0060153567        0.2092507455
H            -0.1966951878        0.0060153567       -0.2907492545
H             0.3773591249        0.4899869787        0.1382222365
H             0.1226408751        0.5100130213        0.6382222365
H             0.6226408751       -0.0100130213        0.3617777635
H            -0.1226408751        0.0100130213       -0.1382222365
H             0.3425297774        0.6035224483        0.2105224346
H             0.1574702226        0.3964775517        0.7105224346
H             0.6574702226        0.1035224483        0.2894775654
H            -0.1574702226       -0.1035224483       -0.2105224346
H             0.4926542230        0.6927306299       -0.1638850336
H             0.0073457770        0.3072693701        0.3361149664
H             0.5073457770        0.1927306299        0.6638850336
H            -0.0073457770       -0.1927306299        0.1638850336
H             0.3466294649        0.7263154437       -0.0970196468
H             0.1533705351        0.2736845563        0.4029803532
H             0.6533705351        0.2263154437        0.5970196468
H            -0.1533705351       -0.2263154437        0.0970196468
H             0.2349849823        0.6651340167       -0.2768126492
H             0.2650150177        0.3348659833        0.2231873508
H             0.7650150177        0.1651340167        0.7768126492
H            -0.2650150177       -0.1651340167        0.2768126492
H             0.2704421572        0.5770048668        0.4803029618
H             0.2295578428        0.4229951332        0.9803029618
H             0.7295578428        0.0770048668        0.0196970382
H            -0.2295578428       -0.0770048668       -0.4803029618



data_18_photodimer_d1.32_E7.686
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.9545190119999996
_cell_length_b 18.307017089999999
_cell_length_c 13.268049495
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3977333779        0.6558133753       -0.0006460118
C             0.1022666221        0.3441866247        0.4993539882
C             0.6022666221        0.1558133753        0.5006460118
C            -0.1022666221       -0.1558133753        0.0006460118
C             0.2614455951        0.7000050177        0.0253712113
C             0.2385544049        0.2999949823        0.5253712113
C             0.7385544049        0.2000050177        0.4746287887
C            -0.2385544049       -0.2000050177       -0.0253712113
C             0.1420302389        0.6746330579        0.0936262796
C             0.3579697611        0.3253669421        0.5936262796
C             0.8579697611        0.1746330579        0.4063737204
C            -0.3579697611       -0.1746330579       -0.0936262796
C             0.1589152294        0.6051733527        0.1357740073
C             0.3410847706        0.3948266473        0.6357740073
C             0.8410847706        0.1051733527        0.3642259927
C            -0.3410847706       -0.1051733527       -0.1357740073
C             0.7033617578        0.6497090810        0.2098452420
C            -0.2033617578        0.3502909190        0.7098452420
C             0.2966382422        0.1497090810        0.2901547580
C             0.2033617578       -0.1497090810       -0.2098452420
C             0.6544165808        0.6935364626        0.2905927090
C            -0.1544165808        0.3064635374        0.7905927090
C             0.3455834192        0.1935364626        0.2094072910
C             0.1544165808       -0.1935364626       -0.2905927090
C             0.5415350421        0.6662708668        0.3612820966
C            -0.0415350421        0.3337291332        0.8612820966
C             0.4584649579        0.1662708668        0.1387179034
C             0.0415350421       -0.1662708668       -0.3612820966
C             0.4746357764        0.5962684046        0.3498308249
C             0.0253642236        0.4037315954        0.8498308249
C             0.5253642236        0.0962684046        0.1501691751
C            -0.0253642236       -0.0962684046       -0.3498308249
C             0.5614697643        0.5351696119        0.0164672628
C            -0.0614697643        0.4648303881        0.5164672628
C             0.4385302357        0.0351696119        0.4835327372
C             0.0614697643       -0.0351696119       -0.0164672628
C             0.6892428168        0.5307080152        0.1125728147
C            -0.1892428168        0.4692919848        0.6125728147
C             0.3107571832        0.0307080152        0.3874271853
C             0.1892428168       -0.0307080152       -0.1125728147
C             0.4162149960        0.5864334779        0.0413454140
C             0.0837850040        0.4135665221        0.5413454140
C             0.5837850040        0.0864334779        0.4586545860
C            -0.0837850040       -0.0864334779       -0.0413454140
C             0.2953422317        0.5611032626        0.1102851469
C             0.2046577683        0.4388967374        0.6102851469
C             0.7046577683        0.0611032626        0.3897148531
C            -0.2046577683       -0.0611032626       -0.1102851469
C             0.6380014784        0.5796140706        0.1984181832
C            -0.1380014784        0.4203859294        0.6984181832
C             0.3619985216        0.0796140706        0.3015818168
C             0.1380014784       -0.0796140706       -0.1984181832
C             0.4848557921        0.4600738971       -0.0028131294
C             0.0151442079        0.5399261029        0.4971868706
C             0.5151442079       -0.0399261029        0.5028131294
C            -0.0151442079        0.0399261029        0.0028131294
C             0.6667300345        0.5616936224       -0.0722755944
C            -0.1667300345        0.4383063776        0.4277244056
C             0.3332699655        0.0616936224        0.5722755944
C             0.1667300345       -0.0616936224        0.0722755944
H             0.4892589033        0.6756557609       -0.0550144487
H             0.0107410967        0.3243442391        0.4449855513
H             0.5107410967        0.1756557609        0.5550144487
H            -0.0107410967       -0.1756557609        0.0550144487
H             0.2480786092        0.7540645791       -0.0080149320
H             0.2519213908        0.2459354209        0.4919850680
H             0.7519213908        0.2540645791        0.5080149320
H            -0.2519213908       -0.2540645791        0.0080149320
H             0.0360345671        0.7090752200        0.1143526784
H             0.4639654329        0.2909247800        0.6143526784
H             0.9639654329        0.2090752200        0.3856473216
H            -0.4639654329       -0.2090752200       -0.1143526784
H             0.0658463419        0.5849882173        0.1892504606
H             0.4341536581        0.4150117827        0.6892504606
H             0.9341536581        0.0849882173        0.3107495394
H            -0.4341536581       -0.0849882173       -0.1892504606
H             0.7928104195        0.6699325034        0.1543206229
H            -0.2928104195        0.3300674966        0.6543206229
H             0.2071895805        0.1699325034        0.3456793771
H             0.2928104195       -0.1699325034       -0.1543206229
H             0.7041644730        0.7486067774        0.2985816574
H            -0.2041644730        0.2513932226        0.7985816574
H             0.2958355270        0.2486067774        0.2014183426
H             0.2041644730       -0.2486067774       -0.2985816574
H             0.5039358019        0.6998298231        0.4250122455
H            -0.0039358019        0.3001701769        0.9250122455
H             0.4960641981        0.1998298231        0.0749877545
H             0.0039358019       -0.1998298231       -0.4250122455
H             0.3839984971        0.5765106769        0.4046923062
H             0.1160015029        0.4234893231        0.9046923062
H             0.6160015029        0.0765106769        0.0953076938
H            -0.1160015029       -0.0765106769       -0.4046923062
H             0.8104359003        0.5495771960        0.0830594431
H            -0.3104359003        0.4504228040        0.5830594431
H             0.1895640997        0.0495771960        0.4169405569
H             0.3104359003       -0.0495771960       -0.0830594431
H             0.7239072981        0.6148111267       -0.0557465892
H            -0.2239072981        0.3851888733        0.4442534108
H             0.2760927019        0.1148111267        0.5557465892
H             0.2239072981       -0.1148111267        0.0557465892
H             0.7698568222        0.5235161029       -0.0871110919
H            -0.2698568222        0.4764838971        0.4128889081
H             0.2301431778        0.0235161029        0.5871110919
H             0.2698568222       -0.0235161029        0.0871110919
H             0.5930775520        0.5671573911       -0.1417596502
H            -0.0930775520        0.4328426089        0.3582403498
H             0.4069224480        0.0671573911        0.6417596502
H             0.0930775520       -0.0671573911        0.1417596502
C             0.3146285811        0.4848405256        0.1514925035
C             0.1853714189        0.5151594744        0.6514925035
C             0.6853714189       -0.0151594744        0.3485074965
C            -0.1853714189        0.0151594744       -0.1514925035
C             0.4436265734        0.4780355135        0.2467071673
C             0.0563734266        0.5219644865        0.7467071673
C             0.5563734266       -0.0219644865        0.2532928327
C            -0.0563734266        0.0219644865       -0.2467071673
C             0.5879542291        0.4269810004        0.2187735082
C            -0.0879542291        0.5730189996        0.7187735082
C             0.4120457709       -0.0730189996        0.2812264918
C             0.0879542291        0.0730189996       -0.2187735082
C             0.6019845468        0.3554452035        0.2538752261
C            -0.1019845468        0.6445547965        0.7538752261
C             0.3980154532       -0.1445547965        0.2461247739
C             0.1019845468        0.1445547965       -0.2538752261
C             0.7370432182        0.3115589120        0.2249065742
C            -0.2370432182        0.6884410880        0.7249065742
C             0.2629567818       -0.1884410880        0.2750934258
C             0.2370432182        0.1884410880       -0.2249065742
C             0.8607883141        0.3397841176        0.1617816635
C            -0.3607883141        0.6602158824        0.6617816635
C             0.1392116859       -0.1602158824        0.3382183365
C             0.3607883141        0.1602158824       -0.1617816635
C             0.8472880324        0.4110054182        0.1253507907
C            -0.3472880324        0.5889945818        0.6253507907
C             0.1527119676       -0.0889945818        0.3746492093
C             0.3472880324        0.0889945818       -0.1253507907
C             0.7107025067        0.4543089815        0.1524953887
C            -0.2107025067        0.5456910185        0.6524953887
C             0.2892974933       -0.0456910185        0.3475046113
C             0.2107025067        0.0456910185       -0.1524953887
C             0.5314081970        0.4149229435       -0.0827313832
C            -0.0314081970        0.5850770565        0.4172686168
C             0.4685918030       -0.0850770565        0.5827313832
C             0.0314081970        0.0850770565        0.0827313832
C             0.4604787896        0.3455594065       -0.0931480913
C             0.0395212104        0.6544405935        0.4068519087
C             0.5395212104       -0.1544405935        0.5931480913
C            -0.0395212104        0.1544405935        0.0931480913
C             0.3438788632        0.3201769861       -0.0232656666
C             0.1561211368        0.6798230139        0.4767343334
C             0.6561211368       -0.1798230139        0.5232656666
C            -0.1561211368        0.1798230139        0.0232656666
C             0.2955015693        0.3655564539        0.0559082351
C             0.2044984307        0.6344435461        0.5559082351
C             0.7044984307       -0.1344435461        0.4440917649
C            -0.2044984307        0.1344435461       -0.0559082351
C             0.3638056318        0.4351121206        0.0661493820
C             0.1361943682        0.5648878794        0.5661493820
C             0.6361943682       -0.0648878794        0.4338506180
C            -0.1361943682        0.0648878794       -0.0661493820
H             0.1927073085        0.4672120301        0.1813396808
H             0.3072926915        0.5327879699        0.6813396808
H             0.8072926915       -0.0327879699        0.3186603192
H            -0.3072926915        0.0327879699       -0.1813396808
H             0.2031271683        0.3471650895        0.1108336023
H             0.2968728317        0.6528349105        0.6108336023
H             0.7968728317       -0.1528349105        0.3891663977
H            -0.2968728317        0.1528349105       -0.1108336023
H             0.2885061131        0.2661334035       -0.0311630887
H             0.2114938869        0.7338665965        0.4688369113
H             0.7114938869       -0.2338665965        0.5311630887
H            -0.2114938869        0.2338665965        0.0311630887
H             0.4975678804        0.3117781113       -0.1568030983
H             0.0024321196        0.6882218887        0.3431969017
H             0.5024321196       -0.1882218887        0.6568030983
H            -0.0024321196        0.1882218887        0.1568030983
H             0.6249313993        0.4328209779       -0.1371722598
H            -0.1249313993        0.5671790221        0.3628277402
H             0.3750686007       -0.0671790221        0.6371722598
H             0.1249313993        0.0671790221        0.1371722598
C             0.5200463743        0.5527988660        0.2680310919
C            -0.0200463743        0.4472011340        0.7680310919
C             0.4799536257        0.0527988660        0.2319689081
C             0.0200463743       -0.0527988660       -0.2680310919
C             0.3395280250        0.4491632462        0.3347533259
C             0.1604719750        0.5508367538        0.8347533259
C             0.6604719750       -0.0508367538        0.1652466741
C            -0.1604719750        0.0508367538       -0.3347533259
H             0.2820902740        0.3965791884        0.3154925776
H             0.2179097260        0.6034208116        0.8154925776
H             0.7179097260       -0.1034208116        0.1845074224
H            -0.2179097260        0.1034208116       -0.3154925776
H             0.2368128250        0.4868661194        0.3525742111
H             0.2631871750        0.5131338806        0.8525742111
H             0.7631871750       -0.0131338806        0.1474257889
H            -0.2631871750        0.0131338806       -0.3525742111
H             0.4146722247        0.4413632363        0.4032551925
H             0.0853277753        0.5586367637        0.9032551925
H             0.5853277753       -0.0586367637        0.0967448075
H            -0.0853277753        0.0586367637       -0.4032551925
H             0.9419618641        0.4328409781        0.0741473115
H            -0.4419618641        0.5671590219        0.5741473115
H             0.0580381359       -0.0671590219        0.4258526885
H             0.4419618641        0.0671590219       -0.0741473115
H             0.9669930798        0.3059880341        0.1396576685
H            -0.4669930798        0.6940119659        0.6396576685
H             0.0330069202       -0.1940119659        0.3603423315
H             0.4669930798        0.1940119659       -0.1396576685
H             0.7443116050        0.2554769170        0.2517949930
H            -0.2443116050        0.7445230830        0.7517949930
H             0.2556883950       -0.2445230830        0.2482050070
H             0.2443116050        0.2445230830       -0.2517949930
H             0.5079051268        0.3328778369        0.3045471715
H            -0.0079051268        0.6671221631        0.8045471715
H             0.4920948732       -0.1671221631        0.1954528285
H             0.0079051268        0.1671221631       -0.3045471715



data_19_photodimer_d1.347_E7.699
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 27.031268005000001
_cell_length_b 8.2147221980000005
_cell_length_c 8.529941827
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3599022523        0.0557595810        0.1592969764
C             0.1400977477        0.9442404190        0.6592969764
C             0.6400977477       -0.4442404190        0.3407030236
C            -0.1400977477        0.4442404190       -0.1592969764
C             0.3866377769        0.9179763652        0.2034238115
C             0.1133622231        0.0820236348        0.7034238115
C             0.6133622231        0.4179763652        0.2965761885
C            -0.1133622231       -0.4179763652       -0.2034238115
C             0.4096086154        0.8223396423        0.0899226628
C             0.0903913846        0.1776603577        0.5899226628
C             0.5903913846        0.3223396423        0.4100773372
C            -0.0903913846       -0.3223396423       -0.0899226628
C             0.4064243005        0.8667616418       -0.0674681991
C             0.0935756995        0.1332383582        0.4325318009
C             0.5935756995        0.3667616418        0.5674681991
C            -0.0935756995       -0.3667616418        0.0674681991
C             0.4441881762        0.3809614879        0.0915894681
C             0.0558118238        0.6190385121        0.5915894681
C             0.5558118238       -0.1190385121        0.4084105319
C            -0.0558118238        0.1190385121       -0.0915894681
C             0.4907540670        0.3197563268        0.1287264059
C             0.0092459330        0.6802436732        0.6287264059
C             0.5092459330       -0.1802436732        0.3712735941
C            -0.0092459330        0.1802436732       -0.1287264059
C             0.5153913861        0.2225424704        0.0201395559
C            -0.0153913861        0.7774575296        0.5201395559
C             0.4846086139       -0.2774575296        0.4798604441
C             0.0153913861        0.2774575296       -0.0201395559
C             0.4937032301        0.1884086909       -0.1248616594
C             0.0062967699        0.8115913091        0.3751383406
C             0.5062967699       -0.3115913091        0.6248616594
C            -0.0062967699        0.3115913091        0.1248616594
C             0.3292967009        0.2543083826       -0.0525604224
C             0.1707032991        0.7456916174        0.4474395776
C             0.6707032991       -0.2456916174        0.5525604224
C            -0.1707032991        0.2456916174        0.0525604224
C             0.3699632221        0.3976612498       -0.0877161156
C             0.1300367779        0.6023387502        0.4122838844
C             0.6300367779       -0.1023387502        0.5877161156
C            -0.1300367779        0.1023387502        0.0877161156
C             0.3563723698        0.1012467979        0.0022147370
C             0.1436276302        0.8987532021        0.5022147370
C             0.6436276302       -0.3987532021        0.4977852630
C            -0.1436276302        0.3987532021       -0.0022147370
C             0.3805612331        0.0062937946       -0.1112798552
C             0.1194387669        0.9937062054        0.3887201448
C             0.6194387669       -0.4937062054        0.6112798552
C            -0.1194387669        0.4937062054        0.1112798552
C             0.4218172883        0.3439433787       -0.0510081967
C             0.0781827117        0.6560566213        0.4489918033
C             0.5781827117       -0.1560566213        0.5510081967
C            -0.0781827117        0.1560566213        0.0510081967
C             0.3019780591        0.2125969818       -0.2043401423
C             0.1980219409        0.7874030182        0.2956598577
C             0.6980219409       -0.2874030182        0.7043401423
C            -0.1980219409        0.2874030182        0.2043401423
C             0.2942279311        0.3193205210        0.0733955950
C             0.2057720689        0.6806794790        0.5733955950
C             0.7057720689       -0.1806794790        0.4266044050
C            -0.2057720689        0.1806794790       -0.0733955950
H             0.3418540937        0.1282871432        0.2491223789
H             0.1581459063        0.8717128568        0.7491223789
H             0.6581459063       -0.3717128568        0.2508776211
H            -0.1581459063        0.3717128568       -0.2491223789
H             0.3894222705        0.8846417728        0.3266852583
H             0.1105777295        0.1153582272        0.8266852583
H             0.6105777295        0.3846417728        0.1733147417
H            -0.1105777295       -0.3846417728       -0.3266852583
H             0.4303219642        0.7141247642        0.1229904279
H             0.0696780358        0.2858752358        0.6229904279
H             0.5696780358        0.2141247642        0.3770095721
H            -0.0696780358       -0.2141247642       -0.1229904279
H             0.4246073701        0.7939206106       -0.1572813724
H             0.0753926299        0.2060793894        0.3427186276
H             0.5753926299        0.2939206106        0.6572813724
H            -0.0753926299       -0.2939206106        0.1572813724
H             0.4244590633        0.4569973946        0.1751832074
H             0.0755409367        0.5430026054        0.6751832074
H             0.5755409367       -0.0430026054        0.3248167926
H            -0.0755409367        0.0430026054       -0.1751832074
H             0.5076919960        0.3497966489        0.2407449078
H            -0.0076919960        0.6502033511        0.7407449078
H             0.4923080040       -0.1502033511        0.2592550922
H             0.0076919960        0.1502033511       -0.2407449078
H             0.5517876960        0.1730627465        0.0464636328
H            -0.0517876960        0.8269372535        0.5464636328
H             0.4482123040       -0.3269372535        0.4535363672
H             0.0517876960        0.3269372535       -0.0464636328
H             0.5136399169        0.1113070162       -0.2071299398
H            -0.0136399169        0.8886929838        0.2928700602
H             0.4863600831       -0.3886929838        0.7071299398
H             0.0136399169        0.3886929838        0.2071299398
H             0.3597618433        0.4985437858       -0.0099642843
H             0.1402381567        0.5014562142        0.4900357157
H             0.6402381567       -0.0014562142        0.5099642843
H            -0.1402381567        0.0014562142        0.0099642843
H             0.3145443868        0.3529021094        0.1797808399
H             0.1854556132        0.6470978906        0.6797808399
H             0.6854556132       -0.1470978906        0.3202191601
H            -0.1854556132        0.1470978906       -0.1797808399
H             0.2749113429        0.4289394902        0.0334607689
H             0.2250886571        0.5710605098        0.5334607689
H             0.7250886571       -0.0710605098        0.4665392311
H            -0.2250886571        0.0710605098       -0.0334607689
H             0.2664577067        0.2277765054        0.1054277949
H             0.2335422933        0.7722234946        0.6054277949
H             0.7335422933       -0.2722234946        0.3945722051
H            -0.2335422933        0.2722234946       -0.1054277949
C             0.3787712814        0.0630419884       -0.2786323182
C             0.1212287186        0.9369580116        0.2213676818
C             0.6212287186       -0.4369580116        0.7786323182
C            -0.1212287186        0.4369580116        0.2786323182
C             0.4193688545        0.2069653833       -0.3138480350
C             0.0806311455        0.7930346167        0.1861519650
C             0.5806311455       -0.2930346167        0.8138480350
C            -0.0806311455        0.2930346167        0.3138480350
C             0.3921575895        0.3595979168       -0.3683079080
C             0.1078424105        0.6404020832        0.1316920920
C             0.6078424105       -0.1404020832        0.8683079080
C            -0.1078424105        0.1404020832        0.3683079080
C             0.3881502826        0.4040682990        0.4744749946
C             0.1118497174        0.5959317010        0.9744749946
C             0.6118497174       -0.0959317010        0.0255250054
C            -0.1118497174        0.0959317010       -0.4744749946
C             0.3617097202        0.5427648282        0.4307182707
C             0.1382902798        0.4572351718        0.9307182707
C             0.6382902798        0.0427648282        0.0692817293
C            -0.1382902798       -0.0427648282       -0.4307182707
C             0.3394367113        0.6395606168       -0.4554206921
C             0.1605632887        0.3604393832        0.0445793079
C             0.6605632887        0.1395606168        0.9554206921
C            -0.1605632887       -0.1395606168        0.4554206921
C             0.3425176498        0.5948581273       -0.2982090717
C             0.1574823502        0.4051418727        0.2017909283
C             0.6574823502        0.0948581273        0.7982090717
C            -0.1574823502       -0.0948581273        0.2982090717
C             0.3681407149        0.4549148720       -0.2546647892
C             0.1318592851        0.5450851280        0.2453352108
C             0.6318592851       -0.0450851280        0.7546647892
C            -0.1318592851        0.0450851280        0.2546647892
C             0.2548738077        0.2709551267       -0.2408815993
C             0.2451261923        0.7290448733        0.2591184007
C             0.7451261923       -0.2290448733        0.7408815993
C            -0.2451261923        0.2290448733        0.2408815993
C             0.2320874399        0.2312996295       -0.3827629501
C             0.2679125601        0.7687003705        0.1172370499
C             0.7679125601       -0.2687003705        0.8827629501
C            -0.2679125601        0.2687003705        0.3827629501
C             0.2562164116        0.1319807386       -0.4905839679
C             0.2437835884        0.8680192614        0.0094160321
C             0.7437835884       -0.3680192614        0.9905839679
C            -0.2437835884        0.3680192614        0.4905839679
C             0.3035146019        0.0748452215       -0.4557181346
C             0.1964853981        0.9251547785        0.0442818654
C             0.6964853981       -0.4251547785        0.9557181346
C            -0.1964853981        0.4251547785        0.4557181346
C             0.3267149669        0.1156237063       -0.3151534076
C             0.1732850331        0.8843762937        0.1848465924
C             0.6732850331       -0.3843762937        0.8151534076
C            -0.1732850331        0.3843762937        0.3151534076
H             0.3892800327        0.9620814583       -0.3558765313
H             0.1107199673        0.0379185417        0.1441234687
H             0.6107199673        0.4620814583        0.8558765313
H            -0.1107199673       -0.4620814583        0.3558765313
H             0.3229500159       -0.0015097591        0.4602677131
H             0.1770499841        1.0015097591        0.9602677131
H             0.6770499841       -0.5015097591        0.0397322869
H            -0.1770499841        0.5015097591       -0.4602677131
H             0.2384734680        0.0981208631        0.3995455301
H             0.2615265320        0.9018791369        0.8995455301
H             0.7615265320       -0.4018791369        0.1004544699
H            -0.2615265320        0.4018791369       -0.3995455301
H             0.1950401588        0.2761580503       -0.4078521560
H             0.3049598412        0.7238419497        0.0921478440
H             0.8049598412       -0.2238419497        0.9078521560
H            -0.3049598412        0.2238419497        0.4078521560
H             0.2356112523        0.3503276749       -0.1593610802
H             0.2643887477        0.6496723251        0.3406389198
H             0.7643887477       -0.1496723251        0.6593610802
H            -0.2643887477        0.1496723251        0.1593610802
C             0.4467533752        0.2481748053       -0.1622315675
C             0.0532466248        0.7518251947        0.3377684325
C             0.5532466248       -0.2518251947        0.6622315675
C            -0.0532466248        0.2518251947        0.1622315675
C             0.4546252809        0.1421334331       -0.4389433779
C             0.0453747191        0.8578665669        0.0610566221
C             0.5453747191       -0.3578665669        0.9389433779
C            -0.0453747191        0.3578665669        0.4389433779
H             0.4347800437        0.1086611468        0.4538267352
H             0.0652199563        0.8913388532        0.9538267352
H             0.5652199563       -0.3913388532        0.0461732648
H            -0.0652199563        0.3913388532       -0.4538267352
H             0.4733933660        0.0319937191       -0.3981967968
H             0.0266066340        0.9680062809        0.1018032032
H             0.5266066340       -0.4680062809        0.8981967968
H            -0.0266066340        0.4680062809        0.3981967968
H             0.4827965765        0.2329759335       -0.4695480407
H             0.0172034235        0.7670240665        0.0304519593
H             0.5172034235       -0.2670240665        0.9695480407
H            -0.0172034235        0.2670240665        0.4695480407
H             0.3245275957        0.6684106802       -0.2085177721
H             0.1754724043        0.3315893198        0.2914822279
H             0.6754724043        0.1684106802        0.7085177721
H            -0.1754724043       -0.1684106802        0.2085177721
H             0.3192473311        0.7486245474       -0.4883898263
H             0.1807526689        0.2513754526        0.0116101737
H             0.6807526689        0.2486245474        0.9883898263
H            -0.1807526689       -0.2486245474        0.4883898263
H             0.3588028692        0.5763366093        0.3074864865
H             0.1411971308        0.4236633907        0.8074864865
H             0.6411971308        0.0763366093        0.1925135135
H            -0.1411971308       -0.0763366093       -0.3074864865
H             0.4054814053        0.3297874330        0.3845500346
H             0.0945185947        0.6702125670        0.8845500346
H             0.5945185947       -0.1702125670        0.1154499654
H            -0.0945185947        0.1702125670       -0.3845500346



data_20_photodimer_d1.314_E8.224
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 26.15204844736181
_cell_length_b 10.093389513
_cell_length_c 10.769997844226568
_cell_angle_alpha 90.
_cell_angle_beta 136.94954761437484
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.3836558301        0.2747817246        0.9799446982
C            -0.3836558301        0.2252182754        0.4799446982
C             0.3836558301        0.7252182754        0.0200553018
C             0.3836558301       -0.2252182754       -0.4799446982
C            -0.4533042056        0.3038836968        0.8041750448
C            -0.4533042056        0.1961163032        0.3041750448
C             0.4533042056        0.6961163032        0.1958249552
C             0.4533042056       -0.1961163032       -0.3041750448
C            -0.4629679322        0.4198956400        0.7189027334
C            -0.4629679322        0.0801043600        0.2189027334
C             0.4629679322        0.5801043600        0.2810972666
C             0.4629679322       -0.0801043600       -0.2189027334
C            -0.4029572416        0.5071033318        0.8111510562
C            -0.4029572416       -0.0071033318        0.3111510562
C             0.4029572416        0.4928966682        0.1888489438
C             0.4029572416        0.0071033318       -0.3111510562
C            -0.3530441662        0.4630562360        0.3109010736
C            -0.3530441662        0.0369437640       -0.1890989264
C             0.3530441662        0.5369437640        0.6890989264
C             0.3530441662       -0.0369437640        0.1890989264
C            -0.4176525441        0.5360136237        0.2202333191
C            -0.4176525441       -0.0360136237       -0.2797666809
C             0.4176525441        0.4639863763        0.7797666809
C             0.4176525441        0.0360136237        0.2797666809
C            -0.4290714106        0.6554674315        0.1382068376
C            -0.4290714106       -0.1554674315       -0.3617931624
C             0.4290714106        0.3445325685        0.8617931624
C             0.4290714106        0.1554674315        0.3617931624
C            -0.3761533199        0.7012317969        0.1466969063
C            -0.3761533199       -0.2012317969       -0.3533030937
C             0.3761533199        0.2987682031        0.8533030937
C             0.3761533199        0.2012317969        0.3533030937
C            -0.2450560232        0.3343165303        0.2639008326
C            -0.2450560232        0.1656834697       -0.2360991674
C             0.2450560232        0.6656834697        0.7360991674
C             0.2450560232       -0.1656834697        0.2360991674
C            -0.2319765073        0.4280796351        0.4090973938
C            -0.2319765073        0.0719203649       -0.0909026062
C             0.2319765073        0.5719203649        0.5909026062
C             0.2319765073       -0.0719203649        0.0909026062
C            -0.3229206056        0.3604306786        0.0723531361
C            -0.3229206056        0.1395693214       -0.4276468639
C             0.3229206056        0.6395693214        0.9276468639
C             0.3229206056       -0.1395693214        0.4276468639
C            -0.3334828899        0.4787788717        0.9871452163
C            -0.3334828899        0.0212211283        0.4871452163
C             0.3334828899        0.5212211283        0.0128547837
C             0.3334828899       -0.0212211283       -0.4871452163
C            -0.3005711766        0.5078715146        0.3182088937
C            -0.3005711766       -0.0078715146       -0.1817911063
C             0.3005711766        0.4921284854        0.6817911063
C             0.3005711766        0.0078715146        0.1817911063
C            -0.1881472022        0.3722307361        0.2652412020
C            -0.1881472022        0.1277692639       -0.2347587980
C             0.1881472022        0.6277692639        0.7347587980
C             0.1881472022       -0.1277692639        0.2347587980
C            -0.2358769375        0.1912984655        0.3239743965
C            -0.2358769375        0.3087015345       -0.1760256035
C             0.2358769375        0.8087015345        0.6760256035
C             0.2358769375       -0.3087015345        0.1760256035
H            -0.3772675235        0.1838121330        0.0443889945
H            -0.3772675235        0.3161878670       -0.4556110055
H             0.3772675235        0.8161878670        0.9556110055
H             0.3772675235       -0.3161878670        0.4556110055
H             0.5002438014        0.2352078716        0.7338932740
H             0.5002438014        0.2647921284        0.2338932740
H            -0.5002438014        0.7647921284        0.2661067260
H            -0.5002438014       -0.2647921284       -0.2338932740
H             0.4829877821        0.4435493348        0.5815558967
H             0.4829877821        0.0564506652        0.0815558967
H            -0.4829877821        0.5564506652        0.4184441033
H            -0.4829877821       -0.0564506652       -0.0815558967
H            -0.4098588273        0.5990305924        0.7473651701
H            -0.4098588273       -0.0990305924        0.2473651701
H             0.4098588273        0.4009694076        0.2526348299
H             0.4098588273        0.0990305924       -0.2473651701
H            -0.3437300221        0.3689650427        0.3743419645
H            -0.3437300221        0.1310349573       -0.1256580355
H             0.3437300221        0.6310349573        0.6256580355
H             0.3437300221       -0.1310349573        0.1256580355
H            -0.4593023132        0.4997768850        0.2117387983
H            -0.4593023132        0.0002231150       -0.2882612017
H             0.4593023132        0.5002231150        0.7882612017
H             0.4593023132       -0.0002231150        0.2882612017
H            -0.4800634578        0.7118667071        0.0644983007
H            -0.4800634578       -0.2118667071       -0.4355016993
H             0.4800634578        0.2881332929        0.9355016993
H             0.4800634578        0.2118667071        0.4355016993
H            -0.3860197033        0.7941729250        0.0807897429
H            -0.3860197033       -0.2941729250       -0.4192102571
H             0.3860197033        0.2058270750        0.9192102571
H             0.3860197033        0.2941729250        0.4192102571
H            -0.2207225924        0.3585771910        0.5050080143
H            -0.2207225924        0.1414228090        0.0050080143
H             0.2207225924        0.6414228090        0.4949919857
H             0.2207225924       -0.1414228090       -0.0050080143
H            -0.2763916468        0.1678695729        0.3253921970
H            -0.2763916468        0.3321304271       -0.1746078030
H             0.2763916468        0.8321304271        0.6746078030
H             0.2763916468       -0.3321304271        0.1746078030
H            -0.1802591725        0.1756882348        0.4628847595
H            -0.1802591725        0.3243117652       -0.0371152405
H             0.1802591725        0.8243117652        0.5371152405
H             0.1802591725       -0.3243117652        0.0371152405
H            -0.2436880934        0.1206075155        0.2337169294
H            -0.2436880934        0.3793924845       -0.2662830706
H             0.2436880934        0.8793924845        0.7662830706
H             0.2436880934       -0.3793924845        0.2662830706
C            -0.2680275102        0.5719314997        0.0909214830
C            -0.2680275102       -0.0719314997       -0.4090785170
C             0.2680275102        0.4280685003        0.9090785170
C             0.2680275102        0.0719314997        0.4090785170
C            -0.2549465779        0.6656937396        0.2361201016
C            -0.2549465779       -0.1656937396       -0.2638798984
C             0.2549465779        0.3343062604        0.7638798984
C             0.2549465779        0.1656937396        0.2638798984
C            -0.1770821948        0.6395755350        0.4276645377
C            -0.1770821948       -0.1395755350       -0.0723354623
C             0.1770821948        0.3604244650        0.5723354623
C             0.1770821948        0.1395755350        0.0723354623
C            -0.1163446761        0.7252183610        0.5200664954
C            -0.1163446761       -0.2252183610        0.0200664954
C             0.1163446761        0.2747816390        0.4799335046
C             0.1163446761        0.2252183610       -0.0200664954
C            -0.0466949626        0.6961090812        0.6958231857
C            -0.0466949626       -0.1961090812        0.1958231857
C             0.0466949626        0.3038909188        0.3041768143
C             0.0466949626        0.1961090812       -0.1958231857
C            -0.0370294981        0.5800983496        0.7811015906
C            -0.0370294981       -0.0800983496        0.2811015906
C             0.0370294981        0.4199016504        0.2188984094
C             0.0370294981        0.0800983496       -0.2811015906
C            -0.0970440260        0.4928990763        0.6888611074
C            -0.0970440260        0.0071009237        0.1888611074
C             0.0970440260        0.5071009237        0.3111388926
C             0.0970440260       -0.0071009237       -0.1888611074
C            -0.1665192554        0.5212282976        0.5128755502
C            -0.1665192554       -0.0212282976        0.0128755502
C             0.1665192554        0.4787717024        0.4871244498
C             0.1665192554        0.0212282976       -0.0128755502
C            -0.1238506879        0.2987797023        0.3533176764
C            -0.1238506879        0.2012202977       -0.1466823236
C             0.1238506879        0.7012202977        0.6466823236
C             0.1238506879       -0.2012202977        0.1466823236
C            -0.0709349729        0.3445404098        0.3617991955
C            -0.0709349729        0.1554595902       -0.1382008045
C             0.0709349729        0.6554595902        0.6382008045
C             0.0709349729       -0.1554595902        0.1382008045
C            -0.0823545487        0.4639933380        0.2797683730
C            -0.0823545487        0.0360066620       -0.2202316270
C             0.0823545487        0.5360066620        0.7202316270
C             0.0823545487       -0.0360066620        0.2202316270
C            -0.1469618053        0.5369527228        0.1891076676
C            -0.1469618053       -0.0369527228       -0.3108923324
C             0.1469618053        0.4630472772        0.8108923324
C             0.1469618053        0.0369527228        0.3108923324
C            -0.1994330255        0.4921398456        0.1818057706
C            -0.1994330255        0.0078601544       -0.3181942294
C             0.1994330255        0.5078601544        0.8181942294
C             0.1994330255       -0.0078601544        0.3181942294
H            -0.2792840389        0.6414342296        0.9950076108
H            -0.2792840389       -0.1414342296        0.4950076108
H             0.2792840389        0.3585657704        0.0049923892
H             0.2792840389        0.1414342296       -0.4950076108
H            -0.1562752540        0.6310446223        0.1256678971
H            -0.1562752540       -0.1310446223       -0.3743321029
H             0.1562752540        0.3689553777        0.8743321029
H             0.1562752540        0.1310446223        0.3743321029
H            -0.0407064609        0.5002272160        0.2882565066
H            -0.0407064609       -0.0002272160       -0.2117434934
H             0.0407064609        0.4997727840        0.7117434934
H             0.0407064609        0.0002272160        0.2117434934
H            -0.0199438313        0.2881396812        0.4355037707
H            -0.0199438313        0.2118603188       -0.0644962293
H             0.0199438313        0.7118603188        0.5644962293
H             0.0199438313       -0.2118603188        0.0644962293
H            -0.1139823291        0.2058406615        0.4192315736
H            -0.1139823291        0.2941593385       -0.0807684264
H             0.1139823291        0.7941593385        0.5807684264
H             0.1139823291       -0.2941593385        0.0807684264
C            -0.3118566022        0.6277804230        0.2347754011
C            -0.3118566022       -0.1277804230       -0.2652245989
C             0.3118566022        0.3722195770        0.7652245989
C             0.3118566022        0.1277804230        0.2652245989
C            -0.2641213155        0.8087135941        0.1760568928
C            -0.2641213155       -0.3087135941       -0.3239431072
C             0.2641213155        0.1912864059        0.8239431072
C             0.2641213155        0.3087135941        0.3239431072
H            -0.2236074361        0.8321378968        0.1746350831
H            -0.2236074361       -0.3321378968       -0.3253649169
H             0.2236074361        0.1678621032        0.8253649169
H             0.2236074361        0.3321378968        0.3253649169
H            -0.3197392939        0.8243345684        0.0371508010
H            -0.3197392939       -0.3243345684       -0.4628491990
H             0.3197392939        0.1756654316        0.9628491990
H             0.3197392939        0.3243345684        0.4628491990
H            -0.2563039651        0.8794006907        0.2663268042
H            -0.2563039651       -0.3794006907       -0.2336731958
H             0.2563039651        0.1205993093        0.7336731958
H             0.2563039651        0.3794006907        0.2336731958
H            -0.0901413142        0.4009729151        0.7526507310
H            -0.0901413142        0.0990270849        0.2526507310
H             0.0901413142        0.5990270849        0.2473492690
H             0.0901413142       -0.0990270849       -0.2526507310
H             0.0170161694        0.5564402426        0.9184400179
H             0.0170161694       -0.0564402426        0.4184400179
H            -0.0170161694        0.4435597574        0.0815599821
H            -0.0170161694        0.0564402426       -0.4184400179
H            -0.0002404741        0.7647771188        0.7660944327
H            -0.0002404741       -0.2647771188        0.2660944327
H             0.0002404741        0.2352228812        0.2339055673
H             0.0002404741        0.2647771188       -0.2660944327
H            -0.1227341475        0.8161882526        0.4556201946
H            -0.1227341475       -0.3161882526       -0.0443798054
H             0.1227341475        0.1838117474        0.5443798054
H             0.1227341475        0.3161882526        0.0443798054



data_21_photodimer_d1.332_E8.622
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.7950415830682616
_cell_length_b 28.661255440000001
_cell_length_c 9.4392711251811203
_cell_angle_alpha 90.
_cell_angle_beta 114.81332280674374
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.2903812954        0.6836608558        0.9283486072
C             0.2903812954       -0.1836608558        0.4283486072
C            -0.2903812954        0.3163391442        0.0716513928
C            -0.2903812954        0.1836608558       -0.4283486072
C             0.2726919328        0.6860587710        0.0692342919
C             0.2726919328       -0.1860587710       -0.4307657081
C            -0.2726919328        0.3139412290        0.9307657081
C            -0.2726919328        0.1860587710        0.4307657081
C             0.3721276094        0.6549642462        0.1889855285
C             0.3721276094       -0.1549642462       -0.3110144715
C            -0.3721276094        0.3450357538        0.8110144715
C            -0.3721276094        0.1549642462        0.3110144715
C             0.4857983214        0.6209682447        0.1658881220
C             0.4857983214       -0.1209682447       -0.3341118780
C            -0.4857983214        0.3790317553        0.8341118780
C            -0.4857983214        0.1209682447        0.3341118780
C            -0.2367059998        0.7325122264        0.9813324556
C            -0.2367059998       -0.2325122264        0.4813324556
C             0.2367059998        0.2674877736        0.0186675444
C             0.2367059998        0.2325122264       -0.4813324556
C            -0.1337828108        0.7489134265        0.1328683548
C            -0.1337828108       -0.2489134265       -0.3671316452
C             0.1337828108        0.2510865735        0.8671316452
C             0.1337828108        0.2489134265        0.3671316452
C            -0.0461734556        0.7173053141        0.2540039330
C            -0.0461734556       -0.2173053141       -0.2459960670
C             0.0461734556        0.2826946859        0.7459960670
C             0.0461734556        0.2173053141        0.2459960670
C            -0.0575218829        0.6695666329        0.2229968883
C            -0.0575218829       -0.1695666329       -0.2770031117
C             0.0575218829        0.3304333671        0.7770031117
C             0.0575218829        0.1695666329        0.2770031117
C             0.4363992815        0.6467099094        0.7560289070
C             0.4363992815       -0.1467099094        0.2560289070
C            -0.4363992815        0.3532900906        0.2439710930
C            -0.4363992815        0.1467099094       -0.2560289070
C            -0.3535448384        0.6657163970        0.7876962805
C            -0.3535448384       -0.1657163970        0.2876962805
C             0.3535448384        0.3342836030        0.2123037195
C             0.3535448384        0.1657163970       -0.2876962805
C             0.4057315452        0.6501863346        0.9050407683
C             0.4057315452       -0.1501863346        0.4050407683
C            -0.4057315452        0.3498136654        0.0949592317
C            -0.4057315452        0.1501863346       -0.4050407683
C             0.5025644856        0.6182331971        0.0248656375
C             0.5025644856       -0.1182331971       -0.4751343625
C            -0.5025644856        0.3817668029        0.9751343625
C            -0.5025644856        0.1182331971        0.4751343625
C            -0.2467632855        0.6848181469        0.9499646358
C            -0.2467632855       -0.1848181469        0.4499646358
C             0.2467632855        0.3151818531        0.0500353642
C             0.2467632855        0.1848181469       -0.4499646358
C             0.4222808031        0.5952328386        0.7121087024
C             0.4222808031       -0.0952328386        0.2121087024
C            -0.4222808031        0.4047671614        0.2878912976
C            -0.4222808031        0.0952328386       -0.2121087024
C             0.2968091708        0.6770632274        0.6257771854
C             0.2968091708       -0.1770632274        0.1257771854
C            -0.2968091708        0.3229367726        0.3742228146
C            -0.2968091708        0.1770632274       -0.1257771854
H             0.2130257208        0.7083843887        0.8364150968
H             0.2130257208       -0.2083843887        0.3364150968
H            -0.2130257208        0.2916156113        0.1635849032
H            -0.2130257208        0.2083843887       -0.3364150968
H             0.1790993744        0.7117392263        0.0845978130
H             0.1790993744       -0.2117392263       -0.4154021870
H            -0.1790993744        0.2882607737        0.9154021870
H            -0.1790993744        0.2117392263        0.4154021870
H             0.3594523944        0.6568184176        0.2994127469
H             0.3594523944       -0.1568184176       -0.2005872531
H            -0.3594523944        0.3431815824        0.7005872531
H            -0.3594523944        0.1568184176        0.2005872531
H            -0.4366655228        0.5964174064        0.2588026623
H            -0.4366655228       -0.0964174064       -0.2411973377
H             0.4366655228        0.4035825936        0.7411973377
H             0.4366655228        0.0964174064        0.2411973377
H            -0.3084876735        0.7569152607        0.8860704065
H            -0.3084876735       -0.2569152607        0.3860704065
H             0.3084876735        0.2430847393        0.1139295935
H             0.3084876735        0.2569152607       -0.3860704065
H            -0.1213331486        0.7862066882        0.1564412731
H            -0.1213331486       -0.2862066882       -0.3435587269
H             0.1213331486        0.2137933118        0.8435587269
H             0.1213331486        0.2862066882        0.3435587269
H             0.0308523349        0.7297379229        0.3729710358
H             0.0308523349       -0.2297379229       -0.1270289642
H            -0.0308523349        0.2702620771        0.6270289642
H            -0.0308523349        0.2297379229        0.1270289642
H             0.0107600926        0.6453489461        0.3188957262
H             0.0107600926       -0.1453489461       -0.1811042738
H            -0.0107600926        0.3546510539        0.6811042738
H            -0.0107600926        0.1453489461        0.1811042738
H            -0.3782794753        0.6942192228        0.7039908716
H            -0.3782794753       -0.1942192228        0.2039908716
H             0.3782794753        0.3057807772        0.2960091284
H             0.3782794753        0.1942192228       -0.2039908716
H             0.3142548238        0.7138093873        0.6611371077
H             0.3142548238       -0.2138093873        0.1611371077
H            -0.3142548238        0.2861906127        0.3388628923
H            -0.3142548238        0.2138093873       -0.1611371077
H             0.3231371858        0.6748471411        0.5206767685
H             0.3231371858       -0.1748471411        0.0206767685
H            -0.3231371858        0.3251528589        0.4793232315
H            -0.3231371858        0.1748471411       -0.0206767685
H             0.1500708310        0.6668307340        0.5958729284
H             0.1500708310       -0.1668307340        0.0958729284
H            -0.1500708310        0.3331692660        0.4041270716
H            -0.1500708310        0.1668307340       -0.0958729284
C            -0.3763137651        0.5819732723        0.9952215177
C            -0.3763137651       -0.0819732723        0.4952215177
C             0.3763137651        0.4180267277        0.0047784823
C             0.3763137651        0.0819732723       -0.4952215177
C            -0.1661922409        0.6014367993        0.0283313855
C            -0.1661922409       -0.1014367993       -0.4716686145
C             0.1661922409        0.3985632007        0.9716686145
C             0.1661922409        0.1014367993        0.4716686145
C            -0.1333010606        0.5979568894        0.8803356415
C            -0.1333010606       -0.0979568894        0.3803356415
C             0.1333010606        0.4020431106        0.1196643585
C             0.1333010606        0.0979568894       -0.3803356415
C            -0.0138236682        0.5651557374        0.8593755501
C            -0.0138236682       -0.0651557374        0.3593755501
C             0.0138236682        0.4348442626        0.1406244499
C             0.0138236682        0.0651557374       -0.3593755501
C             0.0026652112        0.5620578354        0.7181216222
C             0.0026652112       -0.0620578354        0.2181216222
C            -0.0026652112        0.4379421646        0.2818783778
C            -0.0026652112        0.0620578354       -0.2181216222
C            -0.0999349272        0.5923188766        0.5965710869
C            -0.0999349272       -0.0923188766        0.0965710869
C             0.0999349272        0.4076811234        0.4034289131
C             0.0999349272        0.0923188766       -0.0965710869
C            -0.2158398997        0.6261031771        0.6177069886
C            -0.2158398997       -0.1261031771        0.1177069886
C             0.2158398997        0.3738968229        0.3822930114
C             0.2158398997        0.1261031771       -0.1177069886
C            -0.2325101655        0.6292269464        0.7588641614
C            -0.2325101655       -0.1292269464        0.2588641614
C             0.2325101655        0.3707730536        0.2411358386
C             0.2325101655        0.1292269464       -0.2588641614
C             0.3244102168        0.5787721215        0.5602151279
C             0.3244102168       -0.0787721215        0.0602151279
C            -0.3244102168        0.4212278785        0.4397848721
C            -0.3244102168        0.0787721215       -0.0602151279
C             0.3162789453        0.5311776992        0.5276286452
C             0.3162789453       -0.0311776992        0.0276286452
C            -0.3162789453        0.4688223008        0.4723713548
C            -0.3162789453        0.0311776992       -0.0276286452
C             0.4095054460        0.4995685304        0.6473279470
C             0.4095054460        0.0004314696        0.1473279470
C            -0.4095054460        0.5004314696        0.3526720530
C            -0.4095054460       -0.0004314696       -0.1473279470
C            -0.4892801361        0.5156807434        0.7993413143
C            -0.4892801361       -0.0156807434        0.2993413143
C             0.4892801361        0.4843192566        0.2006586857
C             0.4892801361        0.0156807434       -0.2993413143
C            -0.4827149928        0.5632430791        0.8324358781
C            -0.4827149928       -0.0632430791        0.3324358781
C             0.4827149928        0.4367569209        0.1675641219
C             0.4827149928        0.0632430791       -0.3324358781
H            -0.3511855797        0.5532642960        0.0782787484
H            -0.3511855797       -0.0532642960       -0.4217212516
H             0.3511855797        0.4467357040        0.9217212516
H             0.3511855797        0.0532642960        0.4217212516
H            -0.4133803228        0.4911945268        0.8934101752
H            -0.4133803228        0.0088054732        0.3934101752
H             0.4133803228        0.5088054732        0.1065898248
H             0.4133803228       -0.0088054732       -0.3934101752
H             0.4052453775        0.4626154578        0.6201527239
H             0.4052453775        0.0373845422        0.1201527239
H            -0.4052453775        0.5373845422        0.3798472761
H            -0.4052453775       -0.0373845422       -0.1201527239
H             0.2389654132        0.5185117047        0.4089567236
H             0.2389654132       -0.0185117047       -0.0910432764
H            -0.2389654132        0.4814882953        0.5910432764
H            -0.2389654132        0.0185117047        0.0910432764
H             0.2533696662        0.6031226945        0.4652348033
H             0.2533696662       -0.1031226945       -0.0347651967
H            -0.2533696662        0.3968773055        0.5347651967
H            -0.2533696662        0.1031226945        0.0347651967
C            -0.1536972303        0.6529575979        0.0712083755
C            -0.1536972303       -0.1529575979       -0.4287916245
C             0.1536972303        0.3470424021        0.9287916245
C             0.1536972303        0.1529575979        0.4287916245
C            -0.0261302324        0.5716222088        0.1599904663
C            -0.0261302324       -0.0716222088       -0.3400095337
C             0.0261302324        0.4283777912        0.8400095337
C             0.0261302324        0.0716222088        0.3400095337
H            -0.0396443074        0.5348294948        0.1256140854
H            -0.0396443074       -0.0348294948       -0.3743859146
H             0.0396443074        0.4651705052        0.8743859146
H             0.0396443074        0.0348294948        0.3743859146
H            -0.0545159641        0.5736006535        0.2641208209
H            -0.0545159641       -0.0736006535       -0.2358791791
H             0.0545159641        0.4263993465        0.7358791791
H             0.0545159641        0.0736006535        0.2358791791
H             0.1201625062        0.5825346940        0.1911853126
H             0.1201625062       -0.0825346940       -0.3088146874
H            -0.1201625062        0.4174653060        0.8088146874
H            -0.1201625062        0.0825346940        0.3088146874
H            -0.2948847307        0.6501437205        0.5231836670
H            -0.2948847307       -0.1501437205        0.0231836670
H             0.2948847307        0.3498562795        0.4768163330
H             0.2948847307        0.1501437205       -0.0231836670
H            -0.0878621335        0.5899523019        0.4860263836
H            -0.0878621335       -0.0899523019       -0.0139736164
H             0.0878621335        0.4100476981        0.5139736164
H             0.0878621335        0.0899523019        0.0139736164
H             0.0965393024        0.5363228365        0.7034205006
H             0.0965393024       -0.0363228365        0.2034205006
H            -0.0965393024        0.4636771635        0.2965794994
H            -0.0965393024        0.0363228365       -0.2034205006
H             0.0687560009        0.5417043723        0.9541131194
H             0.0687560009       -0.0417043723        0.4541131194
H            -0.0687560009        0.4582956277        0.0458868806
H            -0.0687560009        0.0417043723       -0.4541131194



data_22_photodimer_d1.347_E9.136
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 32.805225766
_cell_length_b 13.687480544
_cell_length_c 8.4313027960000007
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3629387585        0.3983084035       -0.2111227123
C             0.1370612415        0.6016915965        0.2888772877
C             0.6370612415       -0.1016915965        0.7111227123
C            -0.1370612415        0.1016915965        0.2111227123
C             0.6370612415        0.6016915965        0.2111227123
C            -0.1370612415        0.3983084035        0.7111227123
C             0.3629387585        0.1016915965        0.2888772877
C             0.1370612415       -0.1016915965       -0.2111227123
C             0.3263082398        0.3562866480       -0.1624269009
C             0.1736917602        0.6437133520        0.3375730991
C             0.6736917602       -0.1437133520        0.6624269009
C            -0.1736917602        0.1437133520        0.1624269009
C             0.6736917602        0.6437133520        0.1624269009
C            -0.1736917602        0.3562866480        0.6624269009
C             0.3263082398        0.1437133520        0.3375730991
C             0.1736917602       -0.1437133520       -0.1624269009
C             0.2963185848        0.3336700485       -0.2730871807
C             0.2036814152        0.6663299515        0.2269128193
C             0.7036814152       -0.1663299515        0.7730871807
C            -0.2036814152        0.1663299515        0.2730871807
C             0.7036814152        0.6663299515        0.2730871807
C            -0.2036814152        0.3336700485        0.7730871807
C             0.2963185848        0.1663299515        0.2269128193
C             0.2036814152       -0.1663299515       -0.2730871807
C             0.3032577208        0.3522828832       -0.4332959744
C             0.1967422792        0.6477171168        0.0667040256
C             0.6967422792       -0.1477171168        0.9332959744
C            -0.1967422792        0.1477171168        0.4332959744
C             0.6967422792        0.6477171168        0.4332959744
C            -0.1967422792        0.3522828832        0.9332959744
C             0.3032577208        0.1477171168        0.0667040256
C             0.1967422792       -0.1477171168       -0.4332959744
C             0.3472403947        0.6634531497       -0.3014235594
C             0.1527596053        0.3365468503        0.1985764406
C             0.6527596053        0.1634531497        0.8014235594
C            -0.1527596053       -0.1634531497        0.3014235594
C             0.6527596053        0.3365468503        0.3014235594
C            -0.1527596053        0.6634531497        0.8014235594
C             0.3472403947       -0.1634531497        0.1985764406
C             0.1527596053        0.1634531497       -0.3014235594
C             0.3066599981        0.6830059870       -0.2637277867
C             0.1933400019        0.3169940130        0.2362722133
C             0.6933400019        0.1830059870        0.7637277867
C            -0.1933400019       -0.1830059870        0.2637277867
C             0.6933400019        0.3169940130        0.2637277867
C            -0.1933400019        0.6830059870        0.7637277867
C             0.3066599981       -0.1830059870        0.2362722133
C             0.1933400019        0.1830059870       -0.2637277867
C             0.2760254252        0.6501953385       -0.3649198636
C             0.2239745748        0.3498046615        0.1350801364
C             0.7239745748        0.1501953385        0.8649198636
C            -0.2239745748       -0.1501953385        0.3649198636
C             0.7239745748        0.3498046615        0.3649198636
C            -0.2239745748        0.6501953385        0.8649198636
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C            -0.1946647281        0.5327340250        0.3213708840
C             0.3053352719       -0.0327340250        0.6786291160
C             0.1946647281        0.0327340250        0.1786291160
H             0.3145173371        0.4935009711        0.0711847096
H             0.1854826629        0.5064990289        0.5711847096
H             0.6854826629       -0.0064990289        0.4288152904
H            -0.1854826629        0.0064990289       -0.0711847096
H             0.6854826629        0.5064990289       -0.0711847096
H            -0.1854826629        0.4935009711        0.4288152904
H             0.3145173371        0.0064990289        0.5711847096
H             0.1854826629       -0.0064990289        0.0711847096
H             0.2775653162        0.4976248011        0.2225503465
H             0.2224346838        0.5023751989        0.7225503465
H             0.7224346838       -0.0023751989        0.2774496535
H            -0.2224346838        0.0023751989       -0.2225503465
H             0.7224346838        0.5023751989       -0.2225503465
H            -0.2224346838        0.4976248011        0.2774496535
H             0.2775653162        0.0023751989        0.7225503465
H             0.2224346838       -0.0023751989        0.2225503465
H             0.2977934946        0.6080374263        0.1450563149
H             0.2022065054        0.3919625737        0.6450563149
H             0.7022065054        0.1080374263        0.3549436851
H            -0.2022065054       -0.1080374263       -0.1450563149
H             0.7022065054        0.3919625737       -0.1450563149
H            -0.2022065054        0.6080374263        0.3549436851
H             0.2977934946       -0.1080374263        0.6450563149
H             0.2022065054        0.1080374263        0.1450563149
H             0.4679726128        0.6645328849        0.3908335565
H             0.0320273872        0.3354671151        0.8908335565
H             0.5320273872        0.1645328849        0.1091664435
H            -0.0320273872       -0.1645328849       -0.3908335565
H             0.5320273872        0.3354671151       -0.3908335565
H            -0.0320273872        0.6645328849        0.1091664435
H             0.4679726128       -0.1645328849        0.8908335565
H             0.0320273872        0.1645328849        0.3908335565
H             0.4801229094        0.6987542771        0.1052446845
H             0.0198770906        0.3012457229        0.6052446845
H             0.5198770906        0.1987542771        0.3947553155
H            -0.0198770906       -0.1987542771       -0.1052446845
H             0.5198770906        0.3012457229       -0.1052446845
H            -0.0198770906        0.6987542771        0.3947553155
H             0.4801229094       -0.1987542771        0.6052446845
H             0.0198770906        0.1987542771        0.1052446845
H             0.4260415320        0.6600752641       -0.0914343640
H             0.0739584680        0.3399247359        0.4085656360
H             0.5739584680        0.1600752641        0.5914343640
H            -0.0739584680       -0.1600752641        0.0914343640
H             0.5739584680        0.3399247359        0.0914343640
H            -0.0739584680        0.6600752641        0.5914343640
H             0.4260415320       -0.1600752641        0.4085656360
H             0.0739584680        0.1600752641       -0.0914343640
H             0.3617361767        0.5839197946       -0.0057847053
H             0.1382638233        0.4160802054        0.4942152947
H             0.6382638233        0.0839197946        0.5057847053
H            -0.1382638233       -0.0839197946        0.0057847053
H             0.6382638233        0.4160802054        0.0057847053
H            -0.1382638233        0.5839197946        0.5057847053
H             0.3617361767       -0.0839197946        0.4942152947
H             0.1382638233        0.0839197946       -0.0057847053



data_23_photodimer_d1.324_E9.166
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.759801536531333
_cell_length_b 14.377197495000001
_cell_length_c 21.395344933371526
_cell_angle_alpha 90.
_cell_angle_beta 23.421232852046252
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.2373030505        0.4122683270        0.1676119362
C             0.2373030505        0.0877316730       -0.3323880638
C            -0.2373030505        0.5877316730        0.8323880638
C            -0.2373030505       -0.0877316730        0.3323880638
C             0.2776945620        0.3174098797        0.1336324827
C             0.2776945620        0.1825901203       -0.3663675173
C            -0.2776945620        0.6825901203        0.8663675173
C            -0.2776945620       -0.1825901203        0.3663675173
C             0.1144109748        0.2532087318        0.2533729672
C             0.1144109748        0.2467912682       -0.2466270328
C            -0.1144109748        0.7467912682        0.7466270328
C            -0.1144109748       -0.2467912682        0.2466270328
C            -0.0907326742        0.2844470015        0.4063562101
C            -0.0907326742        0.2155529985       -0.0936437899
C             0.0907326742        0.7155529985        0.5936437899
C             0.0907326742       -0.2155529985        0.0936437899
C            -0.0393986170        0.5080624979        0.2184888486
C            -0.0393986170       -0.0080624979       -0.2815111514
C             0.0393986170        0.4919375021        0.7815111514
C             0.0393986170        0.0080624979        0.2815111514
C            -0.0704860087        0.4413037065        0.1930778543
C            -0.0704860087        0.0586962935       -0.3069221457
C             0.0704860087        0.5586962935        0.8069221457
C             0.0704860087       -0.0586962935        0.3069221457
C            -0.2397024759        0.3789832147        0.3123507898
C            -0.2397024759        0.1210167853       -0.1876492102
C             0.2397024759        0.6210167853        0.6876492102
C             0.2397024759       -0.1210167853        0.1876492102
C            -0.3743981807        0.3822680467        0.4552683334
C            -0.3743981807        0.1177319533       -0.0447316666
C             0.3743981807        0.6177319533        0.5447316666
C             0.3743981807       -0.1177319533        0.0447316666
C            -0.0190865749        0.5463490056        0.3671886057
C            -0.0190865749       -0.0463490056       -0.1328113943
C             0.0190865749        0.4536509944        0.6328113943
C             0.0190865749        0.0463490056        0.1328113943
C            -0.1509119796        0.5845659841        0.3958748457
C            -0.1509119796       -0.0845659841       -0.1041251543
C             0.1509119796        0.4154340159        0.6041251543
C             0.1509119796        0.0845659841        0.1041251543
C             0.0348767562        0.4439864407        0.3209696463
C             0.0348767562        0.0560135593       -0.1790303537
C            -0.0348767562        0.5560135593        0.6790303537
C            -0.0348767562       -0.0560135593        0.1790303537
C            -0.1312054456        0.3792366404        0.4406001455
C            -0.1312054456        0.1207633596       -0.0593998545
C             0.1312054456        0.6207633596        0.5593998545
C             0.1312054456       -0.1207633596        0.0593998545
C            -0.1755597375        0.5122858634        0.3620097691
C            -0.1755597375       -0.0122858634       -0.1379902309
C             0.1755597375        0.4877141366        0.6379902309
C             0.1755597375        0.0122858634        0.1379902309
C            -0.1573691206        0.5521413516        0.5192734096
C            -0.1573691206       -0.0521413516        0.0192734096
C             0.1573691206        0.4478586484        0.4807265904
C             0.1573691206        0.0521413516       -0.0192734096
C             0.1797400584        0.6071711531        0.2382198910
C             0.1797400584       -0.1071711531       -0.2617801090
C            -0.1797400584        0.3928288469        0.7617801090
C            -0.1797400584        0.1071711531        0.2617801090
H             0.3664638379        0.4614079997        0.0727330542
H             0.3664638379        0.0385920003       -0.4272669458
H            -0.3664638379        0.5385920003        0.9272669458
H            -0.3664638379       -0.0385920003        0.4272669458
H             0.4367805669        0.2937130288        0.0134278255
H             0.4367805669        0.2062869712       -0.4865721745
H            -0.4367805669        0.7062869712        0.9865721745
H            -0.4367805669       -0.2062869712        0.4865721745
H             0.1470370171        0.1791033979        0.2276023176
H             0.1470370171        0.3208966021       -0.2723976824
H            -0.1470370171        0.8208966021        0.7723976824
H            -0.1470370171       -0.3208966021        0.2723976824
H            -0.2206491855        0.2349042377        0.5006207030
H            -0.2206491855        0.2650957623        0.0006207030
H             0.2206491855        0.7650957623        0.4993792970
H             0.2206491855       -0.2650957623       -0.0006207030
H             0.0922233444        0.5573201010        0.1256444163
H             0.0922233444       -0.0573201010       -0.3743555837
H            -0.0922233444        0.4426798990        0.8743555837
H            -0.0922233444        0.0573201010        0.3743555837
H             0.0356425942        0.4388149148        0.0810891833
H             0.0356425942        0.0611850852       -0.4189108167
H            -0.0356425942        0.5611850852        0.9189108167
H            -0.0356425942       -0.0611850852        0.4189108167
H            -0.2690178547        0.3287272292        0.2951291267
H            -0.2690178547        0.1712727708       -0.2048708733
H             0.2690178547        0.6712727708        0.7048708733
H             0.2690178547       -0.1712727708        0.2048708733
H             0.4952273658        0.3327012812        0.5467326824
H             0.4952273658        0.1672987188        0.0467326824
H            -0.4952273658        0.6672987188        0.4532673176
H            -0.4952273658       -0.1672987188       -0.0467326824
H            -0.0548907539        0.6422691267        0.3127998199
H            -0.0548907539       -0.1422691267       -0.1872001801
H             0.0548907539        0.3577308733        0.6872001801
H             0.0548907539        0.1422691267        0.1872001801
H             0.2750691607        0.6037199374        0.1309007326
H             0.2750691607       -0.1037199374       -0.3690992674
H            -0.2750691607        0.3962800626        0.8690992674
H            -0.2750691607        0.1037199374        0.3690992674
H             0.1345499146        0.6802247268        0.2749294325
H             0.1345499146       -0.1802247268       -0.2250705675
H            -0.1345499146        0.3197752732        0.7250705675
H            -0.1345499146        0.1802247268        0.2250705675
H             0.2800052706        0.5861530924        0.2100424423
H             0.2800052706       -0.0861530924       -0.2899575577
H            -0.2800052706        0.4138469076        0.7899575577
H            -0.2800052706        0.0861530924        0.2899575577
C            -0.3496825131        0.4156480633        0.6045629319
C            -0.3496825131        0.0843519367        0.1045629319
C             0.3496825131        0.5843519367        0.3954370681
C             0.3496825131       -0.0843519367       -0.1045629319
C            -0.4815693490        0.4539055067        0.6333198187
C            -0.4815693490        0.0460944933        0.1333198187
C             0.4815693490        0.5460944933        0.3666801813
C             0.4815693490       -0.0460944933       -0.1333198187
C             0.4645491811        0.5562752216        0.6794883262
C             0.4645491811       -0.0562752216        0.1794883262
C            -0.4645491811        0.4437247784        0.3205116738
C            -0.4645491811        0.0562752216       -0.1794883262
C             0.2621686767        0.5880158214        0.8328412143
C             0.2621686767       -0.0880158214        0.3328412143
C            -0.2621686767        0.4119841786        0.1671587857
C            -0.2621686767        0.0880158214       -0.3328412143
C             0.2217785596        0.6828831796        0.8667566515
C             0.2217785596       -0.1828831796        0.3667566515
C            -0.2217785596        0.3171168204        0.1332433485
C            -0.2217785596        0.1828831796       -0.3667566515
C             0.3850406110        0.7470749153        0.7469695321
C             0.3850406110       -0.2470749153        0.2469695321
C            -0.3850406110        0.2529250847        0.2530304679
C            -0.3850406110        0.2470749153       -0.2469695321
C            -0.4098267875        0.7158109516        0.5940018855
C            -0.4098267875       -0.2158109516        0.0940018855
C             0.4098267875        0.2841890484        0.4059981145
C             0.4098267875        0.2158109516       -0.0940018855
C            -0.3693707283        0.6210125477        0.5598127843
C            -0.3693707283       -0.1210125477        0.0598127843
C             0.3693707283        0.3789874523        0.4401872157
C             0.3693707283        0.1210125477       -0.0598127843
C            -0.1265599897        0.6180055738        0.5454172942
C            -0.1265599897       -0.1180055738        0.0454172942
C             0.1265599897        0.3819944262        0.4545827058
C             0.1265599897        0.1180055738       -0.0454172942
C            -0.2612800724        0.6212398420        0.6883485531
C            -0.2612800724       -0.1212398420        0.1883485531
C             0.2612800724        0.3787601580        0.3116514469
C             0.2612800724        0.1212398420       -0.1883485531
C            -0.4303441035        0.5588425557        0.8075268160
C            -0.4303441035       -0.0588425557        0.3075268160
C             0.4303441035        0.4411574443        0.1924731840
C             0.4303441035        0.0588425557       -0.3075268160
C            -0.4612938745        0.4920784042        0.7820204958
C            -0.4612938745        0.0079215958        0.2820204958
C             0.4612938745        0.5079215958        0.2179795042
C             0.4612938745       -0.0079215958       -0.2820204958
C            -0.3250981419        0.4879048491        0.6384817659
C            -0.3250981419        0.0120951509        0.1384817659
C             0.3250981419        0.5120951509        0.3615182341
C             0.3250981419       -0.0120951509       -0.1384817659
H            -0.4456665071        0.3579208884        0.6875956974
H            -0.4456665071        0.1420791116        0.1875956974
H             0.4456665071        0.6420791116        0.3124043026
H             0.4456665071       -0.1420791116       -0.1875956974
H             0.4071549768        0.4427821650        0.8747995632
H             0.4071549768        0.0572178350        0.3747995632
H            -0.4071549768        0.5572178350        0.1252004368
H            -0.4071549768       -0.0572178350       -0.3747995632
H             0.4635506330        0.5612690192        0.9195071739
H             0.4635506330       -0.0612690192        0.4195071739
H            -0.4635506330        0.4387309808        0.0804928261
H            -0.4635506330        0.0612690192       -0.4195071739
H            -0.2320797277        0.6715108122        0.7056461751
H            -0.2320797277       -0.1715108122        0.2056461751
H             0.2320797277        0.3284891878        0.2943538249
H             0.2320797277        0.1715108122       -0.2056461751
H             0.0036917823        0.6676315275        0.4540334981
H             0.0036917823       -0.1676315275       -0.0459665019
H            -0.0036917823        0.3323684725        0.5459665019
H            -0.0036917823        0.1676315275        0.0459665019
C            -0.3433924782        0.4480986884        0.4812895699
C            -0.3433924782        0.0519013116       -0.0187104301
C             0.3433924782        0.5519013116        0.5187104301
C             0.3433924782       -0.0519013116        0.0187104301
C             0.3195595637        0.3931138946        0.7623481733
C             0.3195595637        0.1068861054        0.2623481733
C            -0.3195595637        0.6068861054        0.2376518267
C            -0.3195595637       -0.1068861054       -0.2623481733
H             0.2242870723        0.3965918609        0.8696383050
H             0.2242870723        0.1034081391        0.3696383050
H            -0.2242870723        0.6034081391        0.1303616950
H            -0.2242870723       -0.1034081391       -0.3696383050
H             0.3647071119        0.3200551207        0.7256741452
H             0.3647071119        0.1799448793        0.2256741452
H            -0.3647071119        0.6799448793        0.2743258548
H            -0.3647071119       -0.1799448793       -0.2256741452
H             0.2192683905        0.4141310569        0.7905498791
H             0.2192683905        0.0858689431        0.2905498791
H            -0.2192683905        0.5858689431        0.2094501209
H            -0.2192683905       -0.0858689431       -0.2905498791
H            -0.2798892723        0.7653365162        0.4997005034
H            -0.2798892723       -0.2653365162       -0.0002994966
H             0.2798892723        0.2346634838        0.5002994966
H             0.2798892723        0.2653365162        0.0002994966
H             0.3524163965        0.8211853662        0.7727012476
H             0.3524163965       -0.3211853662        0.2727012476
H            -0.3524163965        0.1788146338        0.2272987524
H            -0.3524163965        0.3211853662       -0.2727012476
H             0.0627050544        0.7065910951        0.9869544648
H             0.0627050544       -0.2065910951        0.4869544648
H            -0.0627050544        0.2934089049        0.0130455352
H            -0.0627050544        0.2065910951       -0.4869544648
H             0.1330325145        0.5388912833        0.9277755738
H             0.1330325145       -0.0388912833        0.4277755738
H            -0.1330325145        0.4611087167        0.0722244262
H            -0.1330325145        0.0388912833       -0.4277755738



data_24_photodimer_d1.333_E9.480
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 9.6555184709137993
_cell_length_b 25.205728141000002
_cell_length_c 8.4441054091802172
_cell_angle_alpha 90.
_cell_angle_beta 68.620057397378233
_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            -0.0361628678        0.6184458804        0.9875048197
C            -0.0361628678       -0.1184458804        0.4875048197
C             0.0361628678        0.3815541196        0.0124951803
C             0.0361628678        0.1184458804       -0.4875048197
C            -0.1718423055        0.6449930912        0.0327140672
C            -0.1718423055       -0.1449930912       -0.4672859328
C             0.1718423055        0.3550069088        0.9672859328
C             0.1718423055        0.1449930912        0.4672859328
C            -0.2064882781        0.6852649261        0.1536726479
C            -0.2064882781       -0.1852649261       -0.3463273521
C             0.2064882781        0.3147350739        0.8463273521
C             0.2064882781        0.1852649261        0.3463273521
C            -0.1052612564        0.6985550767        0.2301456671
C            -0.1052612564       -0.1985550767       -0.2698543329
C             0.1052612564        0.3014449233        0.7698543329
C             0.1052612564        0.1985550767        0.2698543329
C            -0.0389691595        0.5231900548        0.3247219753
C            -0.0389691595       -0.0231900548       -0.1752780247
C             0.0389691595        0.4768099452        0.6752780247
C             0.0389691595        0.0231900548        0.1752780247
C            -0.1758138103        0.5209682988        0.4587408266
C            -0.1758138103       -0.0209682988       -0.0412591734
C             0.1758138103        0.4790317012        0.5412591734
C             0.1758138103        0.0209682988        0.0412591734
C            -0.2107367848        0.5594670986        0.5856597238
C            -0.2107367848       -0.0594670986        0.0856597238
C             0.2107367848        0.4405329014        0.4143402762
C             0.2107367848        0.0594670986       -0.0856597238
C            -0.1105481035        0.6003769974        0.5764577571
C            -0.1105481035       -0.1003769974        0.0764577571
C             0.1105481035        0.3996230026        0.4235422429
C             0.1105481035        0.1003769974       -0.0764577571
C             0.2171530662        0.6046946677        0.0188688727
C             0.2171530662       -0.1046946677       -0.4811311273
C            -0.2171530662        0.3953053323        0.9811311273
C            -0.2171530662        0.1046946677        0.4811311273
C             0.2125733437        0.5657921488        0.1749696143
C             0.2125733437       -0.0657921488       -0.3250303857
C            -0.2125733437        0.4342078512        0.8250303857
C            -0.2125733437        0.0657921488        0.3250303857
C             0.0663970242        0.6317777255        0.0621814756
C             0.0663970242       -0.1317777255       -0.4378185244
C            -0.0663970242        0.3682222745        0.9378185244
C            -0.0663970242        0.1317777255        0.4378185244
C             0.0303622666        0.6720365105        0.1856459058
C             0.0303622666       -0.1720365105       -0.3143540942
C            -0.0303622666        0.3279634895        0.8143540942
C            -0.0303622666        0.1720365105        0.3143540942
C             0.0617227533        0.5636734435        0.3153698673
C             0.0617227533       -0.0636734435       -0.1846301327
C            -0.0617227533        0.4363265565        0.6846301327
C            -0.0617227533        0.0636734435        0.1846301327
C             0.3307791085        0.6489115194        0.9974518003
C             0.3307791085       -0.1489115194        0.4974518003
C            -0.3307791085        0.3510884806        0.0025481997
C            -0.3307791085        0.1489115194       -0.4974518003
C             0.2559503310        0.5692622507        0.8620576483
C             0.2559503310       -0.0692622507        0.3620576483
C            -0.2559503310        0.4307377493        0.1379423517
C            -0.2559503310        0.0692622507       -0.3620576483
H            -0.0110135154        0.5871900184        0.8923346038
H            -0.0110135154       -0.0871900184        0.3923346038
H             0.0110135154        0.4128099816        0.1076653962
H             0.0110135154        0.0871900184       -0.3923346038
H            -0.2519256831        0.6340273799        0.9752024230
H            -0.2519256831       -0.1340273799        0.4752024230
H             0.2519256831        0.3659726201        0.0247975770
H             0.2519256831        0.1340273799       -0.4752024230
H            -0.3129592466        0.7055183920        0.1890923956
H            -0.3129592466       -0.2055183920       -0.3109076044
H             0.3129592466        0.2944816080        0.8109076044
H             0.3129592466        0.2055183920        0.3109076044
H            -0.1307154684        0.7299886031        0.3253615271
H            -0.1307154684       -0.2299886031       -0.1746384729
H             0.1307154684        0.2700113969        0.6746384729
H             0.1307154684        0.2299886031        0.1746384729
H            -0.0073951983        0.4923931627        0.2275734628
H            -0.0073951983        0.0076068373       -0.2724265372
H             0.0073951983        0.5076068373        0.7724265372
H             0.0073951983       -0.0076068373        0.2724265372
H            -0.2532870500        0.4888500800        0.4667171113
H            -0.2532870500        0.0111499200       -0.0332828887
H             0.2532870500        0.5111499200        0.5332828887
H             0.2532870500       -0.0111499200        0.0332828887
H            -0.3157568850        0.5572883264        0.6934245459
H            -0.3157568850       -0.0572883264        0.1934245459
H             0.3157568850        0.4427116736        0.3065754541
H             0.3157568850        0.0572883264       -0.1934245459
H            -0.1393427061        0.6300258070        0.6768002088
H            -0.1393427061       -0.1300258070        0.1768002088
H             0.1393427061        0.3699741930        0.3231997912
H             0.1393427061        0.1300258070       -0.1768002088
H             0.2382807171        0.5261664662        0.1179933820
H             0.2382807171       -0.0261664662       -0.3820066180
H            -0.2382807171        0.4738335338        0.8820066180
H            -0.2382807171        0.0261664662        0.3820066180
H             0.1759264266        0.5365995395        0.8862945330
H             0.1759264266       -0.0365995395        0.3862945330
H            -0.1759264266        0.4634004605        0.1137054670
H            -0.1759264266        0.0365995395       -0.3862945330
H             0.3661099512        0.5513806856        0.8317386954
H             0.3661099512       -0.0513806856        0.3317386954
H            -0.3661099512        0.4486193144        0.1682613046
H            -0.3661099512        0.0513806856       -0.3317386954
H             0.2564515904        0.5908829017        0.7493188312
H             0.2564515904       -0.0908829017        0.2493188312
H            -0.2564515904        0.4091170983        0.2506811688
H            -0.2564515904        0.0908829017       -0.2493188312
C             0.1431750776        0.6860239873        0.2636952647
C             0.1431750776       -0.1860239873       -0.2363047353
C            -0.1431750776        0.3139760127        0.7363047353
C            -0.1431750776        0.1860239873        0.2363047353
C             0.1398383139        0.6470954171        0.4191427472
C             0.1398383139       -0.1470954171       -0.0808572528
C            -0.1398383139        0.3529045829        0.5808572528
C            -0.1398383139        0.1470954171        0.0808572528
C             0.2905981674        0.6199579286        0.3749751913
C             0.2905981674       -0.1199579286       -0.1250248087
C            -0.2905981674        0.3800420714        0.6250248087
C            -0.2905981674        0.1199579286        0.1250248087
C             0.3932291160        0.6330653623        0.4497577121
C             0.3932291160       -0.1330653623       -0.0502422879
C            -0.3932291160        0.3669346377        0.5502422879
C            -0.3932291160        0.1330653623        0.0502422879
C            -0.4712919997        0.6063719044        0.4046221382
C            -0.4712919997       -0.1063719044       -0.0953778618
C             0.4712919997        0.3936280956        0.5953778618
C             0.4712919997        0.1063719044        0.0953778618
C            -0.4368318687        0.5661298475        0.2836262078
C            -0.4368318687       -0.0661298475       -0.2163737922
C             0.4368318687        0.4338701525        0.7163737922
C             0.4368318687        0.0661298475        0.2163737922
C             0.4616615634        0.5530843815        0.2074467229
C             0.4616615634       -0.0530843815       -0.2925532771
C            -0.4616615634        0.4469156185        0.7925532771
C            -0.4616615634        0.0530843815        0.2925532771
C             0.3262016875        0.5796764310        0.2517735355
C             0.3262016875       -0.0796764310       -0.2482264645
C            -0.3262016875        0.4203235690        0.7482264645
C            -0.3262016875        0.0796764310        0.2482264645
C             0.4674278463        0.6519575528        0.8626134352
C             0.4674278463       -0.1519575528        0.3626134352
C            -0.4674278463        0.3480424472        0.1373865648
C            -0.4674278463        0.1519575528       -0.3626134352
C            -0.4332222686        0.6932066460        0.8537882336
C            -0.4332222686       -0.1932066460        0.3537882336
C             0.4332222686        0.3067933540        0.1462117664
C             0.4332222686        0.1932066460       -0.3537882336
C            -0.4693017306        0.7315449357        0.9811974777
C            -0.4693017306       -0.2315449357        0.4811974777
C             0.4693017306        0.2684550643        0.0188025223
C             0.4693017306        0.2315449357       -0.4811974777
C             0.3940927575        0.7289624727        0.1158470171
C             0.3940927575       -0.2289624727       -0.3841529829
C            -0.3940927575        0.2710375273        0.8841529829
C            -0.3940927575        0.2289624727        0.3841529829
C             0.2938515564        0.6884339437        0.1235294078
C             0.2938515564       -0.1884339437       -0.3764705922
C            -0.2938515564        0.3115660563        0.8764705922
C            -0.2938515564        0.1884339437        0.3764705922
H             0.1163371939        0.7254722055        0.3216413370
H             0.1163371939       -0.2254722055       -0.1783586630
H            -0.1163371939        0.2745277945        0.6783586630
H            -0.1163371939        0.2254722055        0.1783586630
H             0.3647319762        0.7586537492        0.2165782424
H             0.3647319762       -0.2586537492       -0.2834217576
H            -0.3647319762        0.2413462508        0.7834217576
H            -0.3647319762        0.2586537492        0.2834217576
H            -0.3926097340        0.7637314792        0.9756932892
H            -0.3926097340       -0.2637314792        0.4756932892
H             0.3926097340        0.2362685208        0.0243067108
H             0.3926097340        0.2637314792       -0.4756932892
H            -0.3278556072        0.6953213421        0.7464778050
H            -0.3278556072       -0.1953213421        0.2464778050
H             0.3278556072        0.3046786579        0.2535221950
H             0.3278556072        0.1953213421       -0.2464778050
H             0.4976981922        0.6222820000        0.7623134210
H             0.4976981922       -0.1222820000        0.2623134210
H            -0.4976981922        0.3777180000        0.2376865790
H            -0.4976981922        0.1222820000       -0.2623134210
C             0.0256763687        0.6031898684        0.4409918934
C             0.0256763687       -0.1031898684       -0.0590081066
C            -0.0256763687        0.3968101316        0.5590081066
C            -0.0256763687        0.1031898684        0.0590081066
C             0.1024447685        0.6825077066        0.5756125445
C             0.1024447685       -0.1825077066        0.0756125445
C            -0.1024447685        0.3174922934        0.4243874555
C            -0.1024447685        0.1825077066       -0.0756125445
H             0.1844177587        0.7144586671        0.5517768909
H             0.1844177587       -0.2144586671        0.0517768909
H            -0.1844177587        0.2855413329        0.4482231091
H            -0.1844177587        0.2144586671       -0.0517768909
H            -0.0061487694        0.7013886857        0.6041552038
H            -0.0061487694       -0.2013886857        0.1041552038
H             0.0061487694        0.2986113143        0.3958447962
H             0.0061487694        0.2013886857       -0.1041552038
H             0.0999744572        0.6605646438        0.6886224265
H             0.0999744572       -0.1605646438        0.1886224265
H            -0.0999744572        0.3394353562        0.3113775735
H            -0.0999744572        0.1605646438       -0.1886224265
H             0.4872493593        0.5215327177        0.1128011107
H             0.4872493593       -0.0215327177       -0.3871988893
H            -0.4872493593        0.4784672823        0.8871988893
H            -0.4872493593        0.0215327177        0.3871988893
H            -0.3309862242        0.5454905714        0.2487967610
H            -0.3309862242       -0.0454905714       -0.2512032390
H             0.3309862242        0.4545094286        0.7512032390
H             0.3309862242        0.0454905714        0.2512032390
H            -0.3912227426        0.6171163930        0.4624133399
H            -0.3912227426       -0.1171163930       -0.0375866601
H             0.3912227426        0.3828836070        0.5375866601
H             0.3912227426        0.1171163930        0.0375866601
H             0.3685343541        0.6645661076        0.5438316126
H             0.3685343541       -0.1645661076        0.0438316126
H            -0.3685343541        0.3354338924        0.4561683874
H            -0.3685343541        0.1645661076       -0.0438316126



data_25_photodimer_d1.345_E10.038
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 21.200216148521267
_cell_length_b 8.3629438030000003
_cell_length_c 15.849243997008484
_cell_angle_alpha 90.
_cell_angle_beta 42.459385408656402
_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            -0.3819072972        0.4799575094        0.5828722166
C            -0.3819072972        0.0200424906        0.0828722166
C             0.3819072972        0.5200424906        0.4171277834
C             0.3819072972       -0.0200424906       -0.0828722166
C            -0.3787917942        0.3406578817        0.5313060070
C            -0.3787917942        0.1593421183        0.0313060070
C             0.3787917942        0.6593421183        0.4686939930
C             0.3787917942       -0.1593421183       -0.0313060070
C            -0.3032478613        0.2366029854        0.4636170692
C            -0.3032478613        0.2633970146       -0.0363829308
C             0.3032478613        0.7633970146        0.5363829308
C             0.3032478613       -0.2633970146        0.0363829308
C            -0.2324787597        0.2709612512        0.4515571627
C            -0.2324787597        0.2290387488       -0.0484428373
C             0.2324787597        0.7290387488        0.5484428373
C             0.2324787597       -0.2290387488        0.0484428373
C            -0.4650881935        0.4196298143        0.8783371387
C            -0.4650881935        0.0803701857        0.3783371387
C             0.4650881935        0.5803701857        0.1216628613
C             0.4650881935       -0.0803701857       -0.3783371387
C            -0.4909496138        0.2597913472        0.9122827895
C            -0.4909496138        0.2402086528        0.4122827895
C             0.4909496138        0.7402086528        0.0877172105
C             0.4909496138       -0.2402086528       -0.4122827895
C            -0.4221230565        0.1433815802        0.8532150847
C            -0.4221230565        0.3566184198        0.3532150847
C             0.4221230565        0.8566184198        0.1467849153
C             0.4221230565       -0.3566184198       -0.3532150847
C            -0.3279190800        0.1867867154        0.7616964541
C            -0.3279190800        0.3132132846        0.2616964541
C             0.3279190800        0.8132132846        0.2383035459
C             0.3279190800       -0.3132132846       -0.2616964541
C            -0.3077908489        0.6713402301        0.6181823759
C            -0.3077908489       -0.1713402301        0.1181823759
C             0.3077908489        0.3286597699        0.3818176241
C             0.3077908489        0.1713402301       -0.1181823759
C            -0.3407085988        0.6339412681        0.7471694409
C            -0.3407085988       -0.1339412681        0.2471694409
C             0.3407085988        0.3660587319        0.2528305591
C             0.3407085988        0.1339412681       -0.2471694409
C            -0.3101934314        0.5173657605        0.5683396199
C            -0.3101934314       -0.0173657605        0.0683396199
C             0.3101934314        0.4826342395        0.4316603801
C             0.3101934314        0.0173657605       -0.0683396199
C            -0.2364427764        0.4080559553        0.5054173184
C            -0.2364427764        0.0919440447        0.0054173184
C             0.2364427764        0.5919440447        0.4945826816
C             0.2364427764       -0.0919440447       -0.0054173184
C            -0.3712404140        0.4631622136        0.7873109305
C            -0.3712404140        0.0368377864        0.2873109305
C             0.3712404140        0.5368377864        0.2126890695
C             0.3712404140       -0.0368377864       -0.2873109305
C            -0.2070339110        0.7309269555        0.5201142174
C            -0.2070339110       -0.2309269555        0.0201142174
C             0.2070339110        0.2690730445        0.4798857826
C             0.2070339110        0.2309269555       -0.0201142174
C            -0.3743163176        0.7973704578        0.6481364636
C            -0.3743163176       -0.2973704578        0.1481364636
C             0.3743163176        0.2026295422        0.3518635364
C             0.3743163176        0.2973704578       -0.1481364636
H            -0.4414832987        0.5594174282        0.6351662348
H            -0.4414832987       -0.0594174282        0.1351662348
H             0.4414832987        0.4405825718        0.3648337652
H             0.4414832987        0.0594174282       -0.1351662348
H            -0.4346674196        0.3152011899        0.5418343921
H            -0.4346674196        0.1847988101        0.0418343921
H             0.4346674196        0.6847988101        0.4581656079
H             0.4346674196       -0.1847988101       -0.0418343921
H            -0.2989780866        0.1299085278        0.4201735008
H            -0.2989780866        0.3700914722       -0.0798264992
H             0.2989780866        0.8700914722        0.5798264992
H             0.2989780866       -0.3700914722        0.0798264992
H            -0.1733316356        0.1901362998        0.3995452698
H            -0.1733316356        0.3098637002       -0.1004547302
H             0.1733316356        0.8098637002        0.6004547302
H             0.1733316356       -0.3098637002        0.1004547302
H             0.4817103156        0.5116250522        0.9232418047
H             0.4817103156       -0.0116250522        0.4232418047
H            -0.4817103156        0.4883749478        0.0767581953
H            -0.4817103156        0.0116250522       -0.4232418047
H             0.4355204377        0.2272045261        0.9842690854
H             0.4355204377        0.2727954739        0.4842690854
H            -0.4355204377        0.7727954739        0.0157309146
H            -0.4355204377       -0.2727954739       -0.4842690854
H            -0.4418242773        0.0181438197        0.8793929087
H            -0.4418242773        0.4818561803        0.3793929087
H             0.4418242773        0.9818561803        0.1206070913
H             0.4418242773       -0.4818561803       -0.3793929087
H            -0.2751160791        0.0945349426        0.7168807527
H            -0.2751160791        0.4054650574        0.2168807527
H             0.2751160791        0.9054650574        0.2831192473
H             0.2751160791       -0.4054650574       -0.2168807527
H            -0.4005218229        0.7129884344        0.8177060428
H            -0.4005218229       -0.2129884344        0.3177060428
H             0.4005218229        0.2870115656        0.1822939572
H             0.4005218229        0.2129884344       -0.3177060428
H            -0.4466323481        0.7545821462        0.7191266598
H            -0.4466323481       -0.2545821462        0.2191266598
H             0.4466323481        0.2454178538        0.2808733402
H             0.4466323481        0.2545821462       -0.2191266598
H            -0.3731090868        0.9064959377        0.6851668793
H            -0.3731090868       -0.4064959377        0.1851668793
H             0.3731090868        0.0935040623        0.3148331207
H             0.3731090868        0.4064959377       -0.1851668793
H            -0.3549781034        0.8294628750        0.5642619480
H            -0.3549781034       -0.3294628750        0.0642619480
H             0.3549781034        0.1705371250        0.4357380520
H             0.3549781034        0.3294628750       -0.0642619480
C            -0.1637686283        0.4450088944        0.4994026086
C            -0.1637686283        0.0549911056       -0.0005973914
C             0.1637686283        0.5549911056        0.5005973914
C             0.1637686283       -0.0549911056        0.0005973914
C            -0.1995003146        0.4018543017        0.6301064506
C            -0.1995003146        0.0981456983        0.1301064506
C             0.1995003146        0.5981456983        0.3698935494
C             0.1995003146       -0.0981456983       -0.1301064506
C            -0.1961087851        0.5523253238        0.6812177903
C            -0.1961087851       -0.0523253238        0.1812177903
C             0.1961087851        0.4476746762        0.3187822097
C             0.1961087851        0.0523253238       -0.1812177903
C            -0.1262603727        0.5816702637        0.6716457933
C            -0.1262603727       -0.0816702637        0.1716457933
C             0.1262603727        0.4183297363        0.3283542067
C             0.1262603727        0.0816702637       -0.1716457933
C            -0.1253096812        0.7225647928        0.7180022189
C            -0.1253096812       -0.2225647928        0.2180022189
C             0.1253096812        0.2774352072        0.2819977811
C             0.1253096812        0.2225647928       -0.2180022189
C            -0.1952362583        0.8360308096        0.7754056620
C            -0.1952362583       -0.3360308096        0.2754056620
C             0.1952362583        0.1639691904        0.2245943380
C             0.1952362583        0.3360308096       -0.2754056620
C            -0.2657553644        0.8069504982        0.7862224230
C            -0.2657553644       -0.3069504982        0.2862224230
C             0.2657553644        0.1930495018        0.2137775770
C             0.2657553644        0.3069504982       -0.2862224230
C            -0.2663236004        0.6675119199        0.7386621151
C            -0.2663236004       -0.1675119199        0.2386621151
C             0.2663236004        0.3324880801        0.2613378849
C             0.2663236004        0.1675119199       -0.2386621151
C            -0.1829328188        0.8918583531        0.4890919211
C            -0.1829328188       -0.3918583531       -0.0109080789
C             0.1829328188        0.1081416469        0.5109080789
C             0.1829328188        0.3918583531        0.0109080789
C            -0.0898312733        0.9402947862        0.4027829181
C            -0.0898312733       -0.4402947862       -0.0972170819
C             0.0898312733        0.0597052138        0.5972170819
C             0.0898312733        0.4402947862        0.0972170819
C            -0.0192628107        0.8277553869        0.3440699243
C            -0.0192628107       -0.3277553869       -0.1559300757
C             0.0192628107        0.1722446131        0.6559300757
C             0.0192628107        0.3277553869        0.1559300757
C            -0.0427676336        0.6662809644        0.3729248954
C            -0.0427676336       -0.1662809644       -0.1270751046
C             0.0427676336        0.3337190356        0.6270751046
C             0.0427676336        0.1662809644        0.1270751046
C            -0.1358602338        0.6176325364        0.4619539199
C            -0.1358602338       -0.1176325364       -0.0380460801
C             0.1358602338        0.3823674636        0.5380460801
C             0.1358602338        0.1176325364        0.0380460801
H            -0.1021902045        0.3694156366        0.4283056660
H            -0.1021902045        0.1305843634       -0.0716943340
H             0.1021902045        0.6305843634        0.5716943340
H             0.1021902045       -0.1305843634        0.0716943340
H             0.0116283808        0.5763096711        0.3259309150
H             0.0116283808       -0.0763096711       -0.1740690850
H            -0.0116283808        0.4236903289        0.6740690850
H            -0.0116283808        0.0763096711        0.1740690850
H             0.0534003721        0.8654751851        0.2765839056
H             0.0534003721       -0.3654751851       -0.2234160944
H            -0.0534003721        0.1345248149        0.7234160944
H            -0.0534003721        0.3654751851        0.2234160944
H            -0.0719287988        0.0664223168        0.3802920723
H            -0.0719287988        0.4335776832       -0.1197079277
H             0.0719287988        0.9335776832        0.6197079277
H             0.0719287988       -0.4335776832        0.1197079277
H            -0.2368502071        0.9815355388        0.5327176652
H            -0.2368502071       -0.4815355388        0.0327176652
H             0.2368502071        0.0184644612        0.4672823348
H             0.2368502071        0.4815355388       -0.0327176652
C            -0.3013811397        0.3465756094        0.7284549945
C            -0.3013811397        0.1534243906        0.2284549945
C             0.3013811397        0.6534243906        0.2715450055
C             0.3013811397       -0.1534243906       -0.2284549945
C            -0.1351000439        0.2710740831        0.6007340663
C            -0.1351000439        0.2289259169        0.1007340663
C             0.1351000439        0.7289259169        0.3992659337
C             0.1351000439       -0.2289259169       -0.1007340663
H            -0.0621274815        0.3104256175        0.5296145152
H            -0.0621274815        0.1895743825        0.0296145152
H             0.0621274815        0.6895743825        0.4703854848
H             0.0621274815       -0.1895743825       -0.0296145152
H            -0.1379209483        0.1636602834        0.5641599296
H            -0.1379209483        0.3363397166        0.0641599296
H             0.1379209483        0.8363397166        0.4358400704
H             0.1379209483       -0.3363397166       -0.0641599296
H            -0.1548028851        0.2366665351        0.6845640248
H            -0.1548028851        0.2633334649        0.1845640248
H             0.1548028851        0.7633334649        0.3154359752
H             0.1548028851       -0.2633334649       -0.1845640248
H            -0.3213379548        0.8942327953        0.8327011470
H            -0.3213379548       -0.3942327953        0.3327011470
H             0.3213379548        0.1057672047        0.1672988530
H             0.3213379548        0.3942327953       -0.3327011470
H            -0.1960562371        0.9456263835        0.8131690005
H            -0.1960562371       -0.4456263835        0.3131690005
H             0.1960562371        0.0543736165        0.1868309995
H             0.1960562371        0.4456263835       -0.3131690005
H            -0.0707181637        0.7424581665        0.7108661025
H            -0.0707181637       -0.2424581665        0.2108661025
H             0.0707181637        0.2575418335        0.2891338975
H             0.0707181637        0.2424581665       -0.2108661025
H            -0.0712144860        0.4939450683        0.6264729531
H            -0.0712144860        0.0060549317        0.1264729531
H             0.0712144860        0.5060549317        0.3735270469
H             0.0712144860       -0.0060549317       -0.1264729531



data_26_photodimer_d1.312_E10.403
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.7752671260000001
_cell_length_b 18.036286596
_cell_length_c 13.862586881
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.5853983684        0.3850147312       -0.4484122675
C            -0.0853983684        0.6149852688        0.0515877325
C             0.4146016316       -0.1149852688        0.9484122675
C             0.0853983684        0.1149852688        0.4484122675
C             0.5000949942        0.3174295807       -0.4373515431
C            -0.0000949942        0.6825704193        0.0626484569
C             0.4999050058       -0.1825704193        0.9373515431
C             0.0000949942        0.1825704193        0.4373515431
C             0.3528907041        0.3020100647       -0.4907398581
C             0.1471092959        0.6979899353        0.0092601419
C             0.6471092959       -0.1979899353        0.9907398581
C            -0.1471092959        0.1979899353        0.4907398581
C             0.2897554485        0.3554365780        0.4456093689
C             0.2102445515        0.6445634220        0.9456093689
C             0.7102445515       -0.1445634220        0.0543906311
C            -0.2102445515        0.1445634220       -0.4456093689
C             0.8274112039        0.3894076753        0.3117907687
C            -0.3274112039        0.6105923247        0.8117907687
C             0.1725887961       -0.1105923247        0.1882092313
C             0.3274112039        0.1105923247       -0.3117907687
C             0.8160050466        0.3241644259        0.2580642038
C            -0.3160050466        0.6758355741        0.7580642038
C             0.1839949534       -0.1758355741        0.2419357962
C             0.3160050466        0.1758355741       -0.2580642038
C             0.6682306343        0.3098511099        0.2045784552
C            -0.1682306343        0.6901488901        0.7045784552
C             0.3317693657       -0.1901488901        0.2954215448
C             0.1682306343        0.1901488901       -0.2045784552
C             0.5322396882        0.3604201386        0.2055170152
C            -0.0322396882        0.6395798614        0.7055170152
C             0.4677603118       -0.1395798614        0.2944829848
C             0.0322396882        0.1395798614       -0.2055170152
C             0.6118113502        0.5126433546        0.4703894740
C            -0.1118113502        0.4873566454        0.9703894740
C             0.3881886498        0.0126433546        0.0296105260
C             0.1118113502       -0.0126433546       -0.4703894740
C             0.7045979321        0.5130611505        0.3652225489
C            -0.2045979321        0.4869388495        0.8652225489
C             0.2954020679        0.0130611505        0.1347774511
C             0.2045979321       -0.0130611505       -0.3652225489
C             0.5242530892        0.4380107029        0.4869890525
C            -0.0242530892        0.5619892971        0.9869890525
C             0.4757469108       -0.0619892971        0.0130109475
C             0.0242530892        0.0619892971       -0.4869890525
C             0.3741367148        0.4230363465        0.4339557960
C             0.1258632852        0.5769636535        0.9339557960
C             0.6258632852       -0.0769636535        0.0660442040
C            -0.1258632852        0.0769636535       -0.4339557960
C             0.6925991717        0.4402557388        0.3122917672
C            -0.1925991717        0.5597442612        0.8122917672
C             0.3074008283       -0.0597442612        0.1877082328
C             0.1925991717        0.0597442612       -0.3122917672
C             0.4694979493        0.5708753510        0.4732096821
C             0.0305020507        0.4291246490        0.9732096821
C             0.5305020507        0.0708753510        0.0267903179
C            -0.0305020507       -0.0708753510       -0.4732096821
C             0.7527088693        0.5279226689       -0.4556607786
C            -0.2527088693        0.4720773311        0.0443392214
C             0.2472911307        0.0279226689        0.9556607786
C             0.2527088693       -0.0279226689        0.4556607786
H             0.7002431971        0.3955478965       -0.4059512585
H            -0.2002431971        0.6044521035        0.0940487415
H             0.2997568029       -0.1044521035        0.9059512585
H             0.2002431971        0.1044521035        0.4059512585
H             0.5496371905        0.2769867807       -0.3862392438
H            -0.0496371905        0.7230132193        0.1137607562
H             0.4503628095       -0.2230132193        0.8862392438
H             0.0496371905        0.2230132193        0.3862392438
H             0.2868317325        0.2491706116       -0.4825436660
H             0.2131682675        0.7508293884        0.0174563340
H             0.7131682675       -0.2508293884        0.9825436660
H            -0.2131682675        0.2508293884        0.4825436660
H             0.1724110145        0.3445428908        0.4050371147
H             0.3275889855        0.6554571092        0.9050371147
H             0.8275889855       -0.1554571092        0.0949628853
H            -0.3275889855        0.1554571092       -0.4050371147
H             0.9424239043        0.4014390636        0.3538768110
H            -0.4424239043        0.5985609364        0.8538768110
H             0.0575760957       -0.0985609364        0.1461231890
H             0.4424239043        0.0985609364       -0.3538768110
H             0.9220379182        0.2847010102        0.2575323069
H            -0.4220379182        0.7152989898        0.7575323069
H             0.0779620818       -0.2152989898        0.2424676931
H             0.4220379182        0.2152989898       -0.2575323069
H             0.6577629585        0.2591503950        0.1624686425
H            -0.1577629585        0.7408496050        0.6624686425
H             0.3422370415       -0.2408496050        0.3375313575
H             0.1577629585        0.2408496050       -0.1624686425
H             0.4182950728        0.3486435122        0.1628097708
H             0.0817049272        0.6513564878        0.6628097708
H             0.5817049272       -0.1513564878        0.3371902292
H            -0.0817049272        0.1513564878       -0.1628097708
H             0.8404526136        0.5240027649        0.3807927211
H            -0.3404526136        0.4759972351        0.8807927211
H             0.1595473864        0.0240027649        0.1192072789
H             0.3404526136       -0.0240027649       -0.3807927211
H             0.8532921497        0.4854033796       -0.4593445758
H            -0.3532921497        0.5145966204        0.0406554242
H             0.1467078503       -0.0145966204        0.9593445758
H             0.3532921497        0.0145966204        0.4593445758
H             0.8147163855        0.5813638876       -0.4697593971
H            -0.3147163855        0.4186361124        0.0302406029
H             0.1852836145        0.0813638876        0.9697593971
H             0.3147163855       -0.0813638876        0.4697593971
H             0.7025847235        0.5289640346       -0.3817984433
H            -0.2025847235        0.4710359654        0.1182015567
H             0.2974152765        0.0289640346        0.8817984433
H             0.2025847235       -0.0289640346        0.3817984433
C             0.3078120107        0.4828687026        0.3676034510
C             0.1921879893        0.5171312974        0.8676034510
C             0.6921879893       -0.0171312974        0.1323965490
C            -0.1921879893        0.0171312974       -0.3676034510
C             0.4005784249        0.4839278265        0.2622333234
C             0.0994215751        0.5160721735        0.7622333234
C             0.5994215751       -0.0160721735        0.2377666766
C            -0.0994215751        0.0160721735       -0.2622333234
C             0.4882056807        0.5586923666        0.2463276708
C             0.0117943193        0.4413076334        0.7463276708
C             0.5117943193        0.0586923666        0.2536723292
C            -0.0117943193       -0.0586923666       -0.2463276708
C             0.4264910110        0.6125299041        0.1828986651
C             0.0735089890        0.3874700959        0.6828986651
C             0.5735089890        0.1125299041        0.3171013349
C            -0.0735089890       -0.1125299041       -0.1828986651
C             0.5097282770        0.6807213555        0.1741331359
C            -0.0097282770        0.3192786445        0.6741331359
C             0.4902717230        0.1807213555        0.3258668641
C             0.0097282770       -0.1807213555       -0.1741331359
C             0.6556908112        0.6956876940        0.2289150354
C            -0.1556908112        0.3043123060        0.7289150354
C             0.3443091888        0.1956876940        0.2710849646
C             0.1556908112       -0.1956876940       -0.2289150354
C             0.7205848833        0.6415072207        0.2906338993
C            -0.2205848833        0.3584927793        0.7906338993
C             0.2794151167        0.1415072207        0.2093661007
C             0.2205848833       -0.1415072207       -0.2906338993
C             0.6381407330        0.5732163398        0.2996268864
C            -0.1381407330        0.4267836602        0.7996268864
C             0.3618592670        0.0732163398        0.2003731136
C             0.1381407330       -0.0732163398       -0.2996268864
C             0.4795789673        0.6363558243       -0.4735849455
C             0.0204210327        0.3636441757        0.0264150545
C             0.5204210327        0.1363558243        0.9735849455
C            -0.0204210327       -0.1363558243        0.4735849455
C             0.3412875497        0.6857744536       -0.4714932385
C             0.1587124503        0.3142255464        0.0285067615
C             0.6587124503        0.1857744536        0.9714932385
C            -0.1587124503       -0.1857744536        0.4714932385
C             0.1926984267        0.6707395319        0.4760297782
C             0.3073015733        0.3292604681        0.9760297782
C             0.8073015733        0.1707395319        0.0239702218
C            -0.3073015733       -0.1707395319       -0.4760297782
C             0.1829640446        0.6058072614        0.4217168027
C             0.3170359554        0.3941927386        0.9217168027
C             0.8170359554        0.1058072614        0.0782831973
C            -0.3170359554       -0.1058072614       -0.4217168027
C             0.3191570684        0.5556794515        0.4205545986
C             0.1808429316        0.4443205485        0.9205545986
C             0.6808429316        0.0556794515        0.0794454014
C            -0.1808429316       -0.0556794515       -0.4205545986
H             0.1720374305        0.4717209098        0.3520855148
H             0.3279625695        0.5282790902        0.8520855148
H             0.8279625695       -0.0282790902        0.1479144852
H            -0.3279625695        0.0282790902       -0.3520855148
H             0.0677281124        0.5932539517        0.3801283160
H             0.4322718876        0.4067460483        0.8801283160
H             0.9322718876        0.0932539517        0.1198716840
H            -0.4322718876       -0.0932539517       -0.3801283160
H             0.0845388832        0.7088988526        0.4788915601
H             0.4154611168        0.2911011474        0.9788915601
H             0.9154611168        0.2088988526        0.0211084399
H            -0.4154611168       -0.2088988526       -0.4788915601
H             0.3480705559        0.7357633855       -0.4275360782
H             0.1519294441        0.2642366145        0.0724639218
H             0.6519294441        0.2357633855        0.9275360782
H            -0.1519294441       -0.2357633855        0.4275360782
H             0.5938757211        0.6486455412       -0.4313838067
H            -0.0938757211        0.3513544588        0.0686161933
H             0.4061242789        0.1486455412        0.9313838067
H             0.0938757211       -0.1486455412        0.4313838067
C             0.5425643590        0.4256263933        0.2590561227
C            -0.0425643590        0.5743736067        0.7590561227
C             0.4574356410       -0.0743736067        0.2409438773
C             0.0425643590        0.0743736067       -0.2590561227
C             0.2589646603        0.4692629826        0.1883801486
C             0.2410353397        0.5307370174        0.6883801486
C             0.7410353397       -0.0307370174        0.3116198514
C            -0.2410353397        0.0307370174       -0.1883801486
H             0.1589039638        0.5119984036        0.1925814787
H             0.3410960362        0.4880015964        0.6925814787
H             0.8410960362        0.0119984036        0.3074185213
H            -0.3410960362       -0.0119984036       -0.1925814787
H             0.1961577118        0.4159568777        0.2022522180
H             0.3038422882        0.5840431223        0.7022522180
H             0.8038422882       -0.0840431223        0.2977477820
H            -0.3038422882        0.0840431223       -0.2022522180
H             0.3086397055        0.4683982824        0.1144056415
H             0.1913602945        0.5316017176        0.6144056415
H             0.6913602945       -0.0316017176        0.3855943585
H            -0.1913602945        0.0316017176       -0.1144056415
H             0.8368420153        0.6521933550        0.3323285212
H            -0.3368420153        0.3478066450        0.8323285212
H             0.1631579847        0.1521933550        0.1676714788
H             0.3368420153       -0.1521933550       -0.3323285212
H             0.7178802694        0.7495959527        0.2234954452
H            -0.2178802694        0.2504040473        0.7234954452
H             0.2821197306        0.2495959527        0.2765045548
H             0.2178802694       -0.2495959527       -0.2234954452
H             0.4594429075        0.7224983536        0.1251525820
H             0.0405570925        0.2775016464        0.6251525820
H             0.5405570925        0.2224983536        0.3748474180
H            -0.0405570925       -0.2224983536       -0.1251525820
H             0.3118929618        0.6022801765        0.1400276601
H             0.1881070382        0.3977198235        0.6400276601
H             0.6881070382        0.1022801765        0.3599723399
H            -0.1881070382       -0.1022801765       -0.1400276601



data_27_photodimer_SSRD_d1.351_E10.519
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 19.7236422130376
_cell_length_b 13.57498462
_cell_length_c 8.4283072529883896
_cell_angle_alpha 90.
_cell_angle_beta 56.768660883891208
_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            -0.2745095936        0.6026431323        0.6337869168
C            -0.2745095936       -0.1026431323        0.1337869168
C             0.2745095936        0.3973568677        0.3662130832
C             0.2745095936        0.1026431323       -0.1337869168
C            -0.3478458987        0.6442846292        0.7755869197
C            -0.3478458987       -0.1442846292        0.2755869197
C             0.3478458987        0.3557153708        0.2244130803
C             0.3478458987        0.1442846292       -0.2755869197
C            -0.4074046075        0.6661408993        0.7405067800
C            -0.4074046075       -0.1661408993        0.2405067800
C             0.4074046075        0.3338591007        0.2594932200
C             0.4074046075        0.1661408993       -0.2405067800
C            -0.3926967332        0.6468390279        0.5617257125
C            -0.3926967332       -0.1468390279        0.0617257125
C             0.3926967332        0.3531609721        0.4382742875
C             0.3926967332        0.1468390279       -0.0617257125
C            -0.3034255150        0.3367423335        0.5838856290
C            -0.3034255150        0.1632576665        0.0838856290
C             0.3034255150        0.6632576665        0.4161143710
C             0.3034255150       -0.1632576665       -0.0838856290
C            -0.3841626552        0.3172805563        0.7249069963
C            -0.3841626552        0.1827194437        0.2249069963
C             0.3841626552        0.6827194437        0.2750930037
C             0.3841626552       -0.1827194437       -0.2249069963
C            -0.4449094551        0.3452451541        0.6973330194
C            -0.4449094551        0.1547548459        0.1973330194
C             0.4449094551        0.6547548459        0.3026669806
C             0.4449094551       -0.1547548459       -0.1973330194
C            -0.4244867015        0.3900100731        0.5274987822
C            -0.4244867015        0.1099899269        0.0274987822
C             0.4244867015        0.6099899269        0.4725012178
C             0.4244867015       -0.1099899269       -0.0274987822
C            -0.1814952209        0.5342477383        0.2960591117
C            -0.1814952209       -0.0342477383       -0.2039408883
C             0.1814952209        0.4657522617        0.7039408883
C             0.1814952209        0.0342477383        0.2039408883
C            -0.1978468429        0.4182244526        0.2738898668
C            -0.1978468429        0.0817755474       -0.2261101332
C             0.1978468429        0.5817755474        0.7261101332
C             0.1978468429       -0.0817755474        0.2261101332
C            -0.2597282884        0.5819596192        0.4553728194
C            -0.2597282884       -0.0819596192       -0.0446271806
C             0.2597282884        0.4180403808        0.5446271806
C             0.2597282884        0.0819596192        0.0446271806
C            -0.3196809621        0.6047851999        0.4198075434
C            -0.3196809621       -0.1047851999       -0.0801924566
C             0.3196809621        0.3952148001        0.5801924566
C             0.3196809621        0.1047851999        0.0801924566
C            -0.2833870643        0.3870061655        0.4195740142
C            -0.2833870643        0.1129938345       -0.0804259858
C             0.2833870643        0.6129938345        0.5804259858
C             0.2833870643       -0.1129938345        0.0804259858
C            -0.1559529492        0.5880382102        0.1122971584
C            -0.1559529492       -0.0880382102       -0.3877028416
C             0.1559529492        0.4119617898        0.8877028416
C             0.1559529492        0.0880382102        0.3877028416
C            -0.1154596967        0.5375855695        0.3383968023
C            -0.1154596967       -0.0375855695       -0.1616031977
C             0.1154596967        0.4624144305        0.6616031977
C             0.1154596967        0.0375855695        0.1616031977
H            -0.2288297231        0.5863819922        0.6643027499
H            -0.2288297231       -0.0863819922        0.1643027499
H             0.2288297231        0.4136180078        0.3356972501
H             0.2288297231        0.0863819922       -0.1643027499
H            -0.3580563117        0.6609028389        0.9134286263
H            -0.3580563117       -0.1609028389        0.4134286263
H             0.3580563117        0.3390971611        0.0865713737
H             0.3580563117        0.1609028389       -0.4134286263
H            -0.4649134468        0.6982043180        0.8508519763
H            -0.4649134468       -0.1982043180        0.3508519763
H             0.4649134468        0.3017956820        0.1491480237
H             0.4649134468        0.1982043180       -0.3508519763
H            -0.4384510881        0.6643105638        0.5315426733
H            -0.4384510881       -0.1643105638        0.0315426733
H             0.4384510881        0.3356894362        0.4684573267
H             0.4384510881        0.1643105638       -0.0315426733
H            -0.2553732381        0.3127730060        0.6017738048
H            -0.2553732381        0.1872269940        0.1017738048
H             0.2553732381        0.6872269940        0.3982261952
H             0.2553732381       -0.1872269940       -0.1017738048
H            -0.3989427140        0.2799408945        0.8543463121
H            -0.3989427140        0.2200591055        0.3543463121
H             0.3989427140        0.7200591055        0.1456536879
H             0.3989427140       -0.2200591055       -0.3543463121
H             0.4916944437        0.3318752860        0.8071215896
H             0.4916944437        0.1681247140        0.3071215896
H            -0.4916944437        0.6681247140        0.1928784104
H            -0.4916944437       -0.1681247140       -0.3071215896
H            -0.4722261390        0.4089522164        0.5051761833
H            -0.4722261390        0.0910477836        0.0051761833
H             0.4722261390        0.5910477836        0.4948238167
H             0.4722261390       -0.0910477836       -0.0051761833
H            -0.1560533343        0.3763197013        0.2956892296
H            -0.1560533343        0.1236802987       -0.2043107704
H             0.1560533343        0.6236802987        0.7043107704
H             0.1560533343       -0.1236802987        0.2043107704
H            -0.1341026934        0.4979263134        0.4693756631
H            -0.1341026934        0.0020736866       -0.0306243369
H             0.1341026934        0.5020736866        0.5306243369
H             0.1341026934       -0.0020736866        0.0306243369
H            -0.0594595399        0.5028943459        0.2253583355
H            -0.0594595399       -0.0028943459       -0.2746416645
H             0.0594595399        0.4971056541        0.7746416645
H             0.0594595399        0.0028943459        0.2746416645
H            -0.1015291373        0.6138052783        0.3541265323
H            -0.1015291373       -0.1138052783       -0.1458734677
H             0.1015291373        0.3861947217        0.6458734677
H             0.1015291373        0.1138052783        0.1458734677
C            -0.3021871924        0.5818019318        0.2261404356
C            -0.3021871924       -0.0818019318       -0.2738595644
C             0.3021871924        0.4181980682        0.7738595644
C             0.3021871924        0.0818019318        0.2738595644
C            -0.3185292109        0.4657787428        0.2039452182
C            -0.3185292109        0.0342212572       -0.2960547818
C             0.3185292109        0.5342212572        0.7960547818
C             0.3185292109       -0.0342212572        0.2960547818
C            -0.2402935194        0.4180667691        0.0446378737
C            -0.2402935194        0.0819332309       -0.4553621263
C             0.2402935194        0.5819332309        0.9553621263
C             0.2402935194       -0.0819332309        0.4553621263
C            -0.2255078594        0.3973825389        0.8662233628
C            -0.2255078594        0.1026174611        0.3662233628
C             0.2255078594        0.6026174611        0.1337766372
C             0.2255078594       -0.1026174611       -0.3662233628
C            -0.1521811292        0.3557092897        0.7244499883
C            -0.1521811292        0.1442907103        0.2244499883
C             0.1521811292        0.6442907103        0.2755500117
C             0.1521811292       -0.1442907103       -0.2244499883
C            -0.0926317784        0.3338378888        0.7595519858
C            -0.0926317784        0.1661621112        0.2595519858
C             0.0926317784        0.6661621112        0.2404480142
C             0.0926317784       -0.1661621112       -0.2595519858
C            -0.1073363784        0.3531589846        0.9383207764
C            -0.1073363784        0.1468410154        0.4383207764
C             0.1073363784        0.6468410154        0.0616792236
C             0.1073363784       -0.1468410154       -0.4383207764
C            -0.1803482715        0.3952310266        0.0802228760
C            -0.1803482715        0.1047689734       -0.4197771240
C             0.1803482715        0.6047689734        0.9197771240
C             0.1803482715       -0.1047689734        0.4197771240
C            -0.0755474217        0.6100159969        0.9724877515
C            -0.0755474217       -0.1100159969        0.4724877515
C             0.0755474217        0.3899840031        0.0275122485
C             0.0755474217        0.1100159969       -0.4724877515
C            -0.0551389209        0.6548121009        0.8026893874
C            -0.0551389209       -0.1548121009        0.3026893874
C             0.0551389209        0.3451878991        0.1973106126
C             0.0551389209        0.1548121009       -0.3026893874
C            -0.1158935433        0.6827803058        0.7751449433
C            -0.1158935433       -0.1827803058        0.2751449433
C             0.1158935433        0.3172196942        0.2248550567
C             0.1158935433        0.1827803058       -0.2751449433
C            -0.1966249782        0.6632986023        0.9161624477
C            -0.1966249782       -0.1632986023        0.4161624477
C             0.1966249782        0.3367013977        0.0838375523
C             0.1966249782        0.1632986023       -0.4161624477
C            -0.2166509909        0.6130240086        0.0804539352
C            -0.2166509909       -0.1130240086       -0.4195460648
C             0.2166509909        0.3869759914        0.9195460648
C             0.2166509909        0.1130240086        0.4195460648
H            -0.3439856827        0.6237074710        0.2043566564
H            -0.3439856827       -0.1237074710       -0.2956433436
H             0.3439856827        0.3762925290        0.7956433436
H             0.3439856827        0.1237074710        0.2956433436
H            -0.2446868190        0.6873027346        0.8983342223
H            -0.2446868190       -0.1873027346        0.3983342223
H             0.2446868190        0.3126972654        0.1016657777
H             0.2446868190        0.1873027346       -0.3983342223
H            -0.1011257271        0.7201715044        0.6457623156
H            -0.1011257271       -0.2201715044        0.1457623156
H             0.1011257271        0.2798284956        0.3542376844
H             0.1011257271        0.2201715044       -0.1457623156
H             0.0082520419        0.6682261364        0.6929261394
H             0.0082520419       -0.1682261364        0.1929261394
H            -0.0082520419        0.3317738636        0.3070738606
H            -0.0082520419        0.1682261364       -0.1929261394
H            -0.0278008650        0.5911038102        0.9948034382
H            -0.0278008650       -0.0911038102        0.4948034382
H             0.0278008650        0.4088961898        0.0051965618
H             0.0278008650        0.0911038102       -0.4948034382
C            -0.3440778602        0.4119835266        0.3877033501
C            -0.3440778602        0.0880164734       -0.1122966499
C             0.3440778602        0.5880164734        0.6122966499
C             0.3440778602       -0.0880164734        0.1122966499
C            -0.3845595971        0.4624334693        0.1615950494
C            -0.3845595971        0.0375665307       -0.3384049506
C             0.3845595971        0.5375665307        0.8384049506
C             0.3845595971       -0.0375665307        0.3384049506
H            -0.3658962151        0.5020476707        0.0305616399
H            -0.3658962151       -0.0020476707       -0.4694383601
H             0.3658962151        0.4979523293        0.9694383601
H             0.3658962151        0.0020476707        0.4694383601
H            -0.4405502602        0.4971624321        0.2745864804
H            -0.4405502602        0.0028375679       -0.2254135196
H             0.4405502602        0.5028375679        0.7254135196
H             0.4405502602       -0.0028375679        0.2254135196
H            -0.3985120785        0.3862079160        0.1459617325
H            -0.3985120785        0.1137920840       -0.3540382675
H             0.3985120785        0.6137920840        0.8540382675
H             0.3985120785       -0.1137920840        0.3540382675
H            -0.0615892617        0.3356655836        0.9685174959
H            -0.0615892617        0.1643344164        0.4685174959
H             0.0615892617        0.6643344164        0.0314825041
H             0.0615892617       -0.1643344164       -0.4685174959
H            -0.0351305142        0.3017482875        0.6492284207
H            -0.0351305142        0.1982517125        0.1492284207
H             0.0351305142        0.6982517125        0.3507715793
H             0.0351305142       -0.1982517125       -0.1492284207
H            -0.1419710696        0.3390926931        0.5866106374
H            -0.1419710696        0.1609073069        0.0866106374
H             0.1419710696        0.6609073069        0.4133893626
H             0.1419710696       -0.1609073069       -0.0866106374
H            -0.2711772657        0.4136512002        0.8356778813
H            -0.2711772657        0.0863487998        0.3356778813
H             0.2711772657        0.5863487998        0.1643221187
H             0.2711772657       -0.0863487998       -0.3356778813



data_28_photodimer_d1.320_E10.727
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 9.5643168650493884
_cell_length_b 11.259260038000001
_cell_length_c 20.56211241797622
_cell_angle_alpha 90.
_cell_angle_beta 60.764484282181627
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.4587686874        0.5200546758        0.4040704225
C             0.4587686874       -0.0200546758       -0.0959295775
C            -0.4587686874        0.4799453242        0.5959295775
C            -0.4587686874        0.0200546758        0.0959295775
C             0.4787656209        0.4245769156        0.4419262822
C             0.4787656209        0.0754230844       -0.0580737178
C            -0.4787656209        0.5754230844        0.5580737178
C            -0.4787656209       -0.0754230844        0.0580737178
C            -0.3849480565        0.3540960406        0.4066329756
C            -0.3849480565        0.1459039594       -0.0933670244
C             0.3849480565        0.6459039594        0.5933670244
C             0.3849480565       -0.1459039594        0.0933670244
C            -0.2693351332        0.3786854336        0.3332430304
C            -0.2693351332        0.1213145664       -0.1667569696
C             0.2693351332        0.6213145664        0.6667569696
C             0.2693351332       -0.1213145664        0.1667569696
C            -0.2820446903        0.7800693285        0.3892616170
C            -0.2820446903       -0.2800693285       -0.1107383830
C             0.2820446903        0.2199306715        0.6107383830
C             0.2820446903        0.2800693285        0.1107383830
C            -0.1938546926        0.7598286901        0.4258542737
C            -0.1938546926       -0.2598286901       -0.0741457263
C             0.1938546926        0.2401713099        0.5741457263
C             0.1938546926        0.2598286901        0.0741457263
C            -0.0571688907        0.6892126267        0.3919358129
C            -0.0571688907       -0.1892126267       -0.1080641871
C             0.0571688907        0.3107873733        0.6080641871
C             0.0571688907        0.1892126267        0.1080641871
C            -0.0088931047        0.6388429381        0.3221527655
C            -0.0088931047       -0.1388429381       -0.1778472345
C             0.0088931047        0.3611570619        0.6778472345
C             0.0088931047        0.1388429381        0.1778472345
C            -0.4446438638        0.6456893593        0.2852297721
C            -0.4446438638       -0.1456893593       -0.2147702279
C             0.4446438638        0.3543106407        0.7147702279
C             0.4446438638        0.1456893593        0.2147702279
C            -0.3231245861        0.7532194110        0.2771471726
C            -0.3231245861       -0.2532194110       -0.2228528274
C             0.3231245861        0.2467805890        0.7228528274
C             0.3231245861        0.2532194110        0.2228528274
C            -0.4284139263        0.5443233760        0.3303638738
C            -0.4284139263       -0.0443233760       -0.1696361262
C             0.4284139263        0.4556766240        0.6696361262
C             0.4284139263        0.0443233760        0.1696361262
C            -0.2909504806        0.4726013393        0.2949807550
C            -0.2909504806        0.0273986607       -0.2050192450
C             0.2909504806        0.5273986607        0.7050192450
C             0.2909504806       -0.0273986607        0.2050192450
C            -0.2338885670        0.7305929573        0.3193423923
C            -0.2338885670       -0.2305929573       -0.1806576077
C             0.2338885670        0.2694070427        0.6806576077
C             0.2338885670        0.2305929573        0.1806576077
C            -0.3990862733        0.5944524096        0.2085693212
C            -0.3990862733       -0.0944524096       -0.2914306788
C             0.3990862733        0.4055475904        0.7914306788
C             0.3990862733        0.0944524096        0.2914306788
C             0.3873926760        0.6994662353        0.3231853441
C             0.3873926760       -0.1994662353       -0.1768146559
C            -0.3873926760        0.3005337647        0.6768146559
C            -0.3873926760        0.1994662353        0.1768146559
H             0.3536308890        0.5761233364        0.4334286021
H             0.3536308890       -0.0761233364       -0.0665713979
H            -0.3536308890        0.4238766636        0.5665713979
H            -0.3536308890        0.0761233364        0.0665713979
H             0.3883933061        0.4065329800        0.4991513901
H             0.3883933061        0.0934670200       -0.0008486099
H            -0.3883933061        0.5934670200        0.5008486099
H            -0.3883933061       -0.0934670200        0.0008486099
H            -0.3680088727        0.2805568661        0.4364429694
H            -0.3680088727        0.2194431339       -0.0635570306
H             0.3680088727        0.7194431339        0.5635570306
H             0.3680088727       -0.2194431339        0.0635570306
H            -0.1607146936        0.3253668108        0.3051923190
H            -0.1607146936        0.1746331892       -0.1948076810
H             0.1607146936        0.6746331892        0.6948076810
H             0.1607146936       -0.1746331892        0.1948076810
H            -0.3885556206        0.8361999645        0.4146408030
H            -0.3885556206       -0.3361999645       -0.0853591970
H             0.3885556206        0.1638000355        0.5853591970
H             0.3885556206        0.3361999645        0.0853591970
H            -0.2317435513        0.7981958704        0.4805570312
H            -0.2317435513       -0.2981958704       -0.0194429688
H             0.2317435513        0.2018041296        0.5194429688
H             0.2317435513        0.2981958704        0.0194429688
H             0.0119750877        0.6727797868        0.4200915132
H             0.0119750877       -0.1727797868       -0.0799084868
H            -0.0119750877        0.3272202132        0.5799084868
H            -0.0119750877        0.1727797868        0.0799084868
H             0.0969113868        0.5825332628        0.2973095184
H             0.0969113868       -0.0825332628       -0.2026904816
H            -0.0969113868        0.4174667372        0.7026904816
H            -0.0969113868        0.0825332628        0.2026904816
H            -0.4000741038        0.8313119297        0.3010349121
H            -0.4000741038       -0.3313119297       -0.1989650879
H             0.4000741038        0.1686880703        0.6989650879
H             0.4000741038        0.3313119297        0.1989650879
H             0.3594570528        0.7383154123        0.3770573575
H             0.3594570528       -0.2383154123       -0.1229426425
H            -0.3594570528        0.2616845877        0.6229426425
H            -0.3594570528        0.2383154123        0.1229426425
H             0.3789379333        0.7717463415        0.2895858277
H             0.3789379333       -0.2717463415       -0.2104141723
H            -0.3789379333        0.2282536585        0.7104141723
H            -0.3789379333        0.2717463415        0.2104141723
H             0.2957125168        0.6331131888        0.3322749754
H             0.2957125168       -0.1331131888       -0.1677250246
H            -0.2957125168        0.3668868112        0.6677250246
H            -0.2957125168        0.1331131888        0.1677250246
C            -0.1700230261        0.5007462437        0.2154279796
C            -0.1700230261       -0.0007462437       -0.2845720204
C             0.1700230261        0.4992537563        0.7845720204
C             0.1700230261        0.0007462437        0.2845720204
C            -0.0489997740        0.6079711558        0.2083499196
C            -0.0489997740       -0.1079711558       -0.2916500804
C             0.0489997740        0.3920288442        0.7916500804
C             0.0489997740        0.1079711558        0.2916500804
C            -0.0639746462        0.7090271948        0.1627551964
C            -0.0639746462       -0.2090271948       -0.3372448036
C             0.0639746462        0.2909728052        0.8372448036
C             0.0639746462        0.2090271948        0.3372448036
C             0.0496033793        0.7329702515        0.0891070940
C             0.0496033793       -0.2329702515       -0.4108929060
C            -0.0496033793        0.2670297485        0.9108929060
C            -0.0496033793        0.2329702515        0.4108929060
C             0.0265484412        0.8250395345        0.0499760953
C             0.0265484412       -0.3250395345       -0.4500239047
C            -0.0265484412        0.1749604655        0.9500239047
C            -0.0265484412        0.3250395345        0.4500239047
C            -0.1118295527        0.8936944151        0.0840601513
C            -0.1118295527       -0.3936944151       -0.4159398487
C             0.1118295527        0.1063055849        0.9159398487
C             0.1118295527        0.3936944151        0.4159398487
C            -0.2257796758        0.8711071712        0.1579831056
C            -0.2257796758       -0.3711071712       -0.3420168944
C             0.2257796758        0.1288928288        0.8420168944
C             0.2257796758        0.3711071712        0.3420168944
C            -0.2023428109        0.7798544473        0.1973398942
C            -0.2023428109       -0.2798544473       -0.3026601058
C             0.2023428109        0.2201455527        0.8026601058
C             0.2023428109        0.2798544473        0.3026601058
C            -0.4876466577        0.6140007019        0.1721786550
C            -0.4876466577       -0.1140007019       -0.3278213450
C             0.4876466577        0.3859992981        0.8278213450
C             0.4876466577        0.1140007019        0.3278213450
C            -0.4384270456        0.5655738367        0.1017545950
C            -0.4384270456       -0.0655738367       -0.3982454050
C             0.4384270456        0.4344261633        0.8982454050
C             0.4384270456        0.0655738367        0.3982454050
C            -0.2991825973        0.4977852701        0.0668633943
C            -0.2991825973        0.0022147299       -0.4331366057
C             0.2991825973        0.5022147299        0.9331366057
C             0.2991825973       -0.0022147299        0.4331366057
C            -0.2100798325        0.4770746803        0.1029259442
C            -0.2100798325        0.0229253197       -0.3970740558
C             0.2100798325        0.5229253197        0.8970740558
C             0.2100798325       -0.0229253197        0.3970740558
C            -0.2596843500        0.5243889341        0.1735108067
C            -0.2596843500       -0.0243889341       -0.3264891933
C             0.2596843500        0.4756110659        0.8264891933
C             0.2596843500        0.0243889341        0.3264891933
H            -0.0927704305        0.4230423784        0.1907656916
H            -0.0927704305        0.0769576216       -0.3092343084
H             0.0927704305        0.5769576216        0.8092343084
H             0.0927704305       -0.0769576216        0.3092343084
H            -0.1018983482        0.4229045200        0.0763287082
H            -0.1018983482        0.0770954800       -0.4236712918
H             0.1018983482        0.5770954800        0.9236712918
H             0.1018983482       -0.0770954800        0.4236712918
H            -0.2594474133        0.4612781447        0.0115641670
H            -0.2594474133        0.0387218553       -0.4884358330
H             0.2594474133        0.5387218553        0.9884358330
H             0.2594474133       -0.0387218553        0.4884358330
H             0.4912173831        0.5820606447        0.0740557239
H             0.4912173831       -0.0820606447       -0.4259442761
H            -0.4912173831        0.4179393553        0.9259442761
H            -0.4912173831        0.0820606447        0.4259442761
H             0.4053003668        0.6689011836        0.1978201863
H             0.4053003668       -0.1689011836       -0.3021798137
H            -0.4053003668        0.3310988164        0.8021798137
H            -0.4053003668        0.1689011836        0.3021798137
C            -0.0959618300        0.6590249812        0.2851320005
C            -0.0959618300       -0.1590249812       -0.2148679995
C             0.0959618300        0.3409750188        0.7148679995
C             0.0959618300        0.1590249812        0.2148679995
C             0.1188583713        0.5544565891        0.1714336357
C             0.1188583713       -0.0544565891       -0.3285663643
C            -0.1188583713        0.4455434109        0.8285663643
C            -0.1188583713        0.0544565891        0.3285663643
H             0.1490032408        0.5158581586        0.1172524943
H             0.1490032408       -0.0158581586       -0.3827475057
H            -0.1490032408        0.4841418414        0.8827475057
H            -0.1490032408        0.0158581586        0.3827475057
H             0.1256967423        0.4818310488        0.2052070106
H             0.1256967423        0.0181689512       -0.2947929894
H            -0.1256967423        0.5181689512        0.7947929894
H            -0.1256967423       -0.0181689512        0.2947929894
H             0.2096737414        0.6208249125        0.1634961583
H             0.2096737414       -0.1208249125       -0.3365038417
H            -0.2096737414        0.3791750875        0.8365038417
H            -0.2096737414        0.1208249125        0.3365038417
H            -0.3353156387        0.9235040212        0.1852945265
H            -0.3353156387       -0.4235040212       -0.3147054735
H             0.3353156387        0.0764959788        0.8147054735
H             0.3353156387        0.4235040212        0.3147054735
H            -0.1318718629        0.9638839160        0.0532208848
H            -0.1318718629       -0.4638839160       -0.4467791152
H             0.1318718629        0.0361160840        0.9467791152
H             0.1318718629        0.4638839160        0.4467791152
H             0.1176691543        0.8424238443        0.9926120803
H             0.1176691543       -0.3424238443        0.4926120803
H            -0.1176691543        0.1575761557        0.0073879197
H            -0.1176691543        0.3424238443       -0.4926120803
H             0.1578986061        0.6797909801        0.0612986666
H             0.1578986061       -0.1797909801       -0.4387013334
H            -0.1578986061        0.3202090199        0.9387013334
H            -0.1578986061        0.1797909801        0.4387013334



data_29_photodimer_d1.345_E10.956
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 13.780919865417452
_cell_length_b 8.3895973660000003
_cell_length_c 16.417329154444047
_cell_angle_alpha 90.
_cell_angle_beta 92.373013116236677
_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            -0.0200143404        0.0688149475        0.6177581616
C            -0.0200143404        0.4311850525        0.1177581616
C             0.0200143404        0.9311850525        0.3822418384
C             0.0200143404       -0.4311850525       -0.1177581616
C             0.0272284459        0.2079432777        0.6440970721
C             0.0272284459        0.2920567223        0.1440970721
C            -0.0272284459        0.7920567223        0.3559029279
C            -0.0272284459       -0.2920567223       -0.1440970721
C            -0.0188867781        0.3132654021        0.6953778339
C            -0.0188867781        0.1867345979        0.1953778339
C             0.0188867781        0.6867345979        0.3046221661
C             0.0188867781       -0.1867345979       -0.1953778339
C            -0.1130033127        0.2796150777        0.7184567430
C            -0.1130033127        0.2203849223        0.2184567430
C             0.1130033127        0.7203849223        0.2815432570
C             0.1130033127       -0.2203849223       -0.2184567430
C            -0.1940567604        0.1416379214        0.4472273458
C            -0.1940567604        0.3583620786       -0.0527726542
C             0.1940567604        0.8583620786        0.5527726542
C             0.1940567604       -0.3583620786        0.0527726542
C            -0.1864036126        0.3026633091        0.4275186500
C            -0.1864036126        0.1973366909       -0.0724813500
C             0.1864036126        0.6973366909        0.5724813500
C             0.1864036126       -0.1973366909        0.0724813500
C            -0.2303328388        0.4153643171        0.4761234510
C            -0.2303328388        0.0846356829       -0.0238765490
C             0.2303328388        0.5846356829        0.5238765490
C             0.2303328388       -0.0846356829        0.0238765490
C            -0.2822872616        0.3673791783        0.5430895495
C            -0.2822872616        0.1326208217        0.0430895495
C             0.2822872616        0.6326208217        0.4569104505
C             0.2822872616       -0.1326208217       -0.0430895495
C            -0.1679751485        0.8816327502        0.6152283947
C            -0.1679751485       -0.3816327502        0.1152283947
C             0.1679751485        0.1183672498        0.3847716053
C             0.1679751485        0.3816327502       -0.1152283947
C            -0.2473979843        0.9217010140        0.5412149151
C            -0.2473979843       -0.4217010140        0.0412149151
C             0.2473979843        0.0782989860        0.4587850849
C             0.2473979843        0.4217010140       -0.0412149151
C            -0.1138234063        0.0337136264        0.6410348581
C            -0.1138234063        0.4662863736        0.1410348581
C             0.1138234063        0.9662863736        0.3589651419
C             0.1138234063       -0.4662863736       -0.1410348581
C            -0.1614521709        0.1431278012        0.6903539864
C            -0.1614521709        0.3568721988        0.1903539864
C             0.1614521709        0.8568721988        0.3096460136
C             0.1614521709       -0.3568721988       -0.1903539864
C            -0.2432551452        0.0934850048        0.5154538214
C            -0.2432551452        0.4065149952        0.0154538214
C             0.2432551452        0.9065149952        0.4845461786
C             0.2432551452       -0.4065149952       -0.0154538214
C            -0.2205638701        0.8217417045        0.6895134161
C            -0.2205638701       -0.3217417045        0.1895134161
C             0.2205638701        0.1782582955        0.3104865839
C             0.2205638701        0.3217417045       -0.1895134161
C            -0.0986994037        0.7556275508        0.5835576230
C            -0.0986994037       -0.2556275508        0.0835576230
C             0.0986994037        0.2443724492        0.4164423770
C             0.0986994037        0.2556275508       -0.0835576230
H             0.0169164911        0.9866296166        0.5783843611
H             0.0169164911       -0.4866296166        0.0783843611
H            -0.0169164911        0.0133703834        0.4216156389
H            -0.0169164911        0.4866296166       -0.0783843611
H             0.1008496211        0.2325753252        0.6259209003
H             0.1008496211        0.2674246748        0.1259209003
H            -0.1008496211        0.7674246748        0.3740790997
H            -0.1008496211       -0.2674246748       -0.1259209003
H             0.0179897669        0.4201831690        0.7179399706
H             0.0179897669        0.0798168310        0.2179399706
H            -0.0179897669        0.5798168310        0.2820600294
H            -0.0179897669       -0.0798168310       -0.2179399706
H            -0.1493379988        0.3607261068        0.7589737527
H            -0.1493379988        0.1392738932        0.2589737527
H             0.1493379988        0.6392738932        0.2410262473
H             0.1493379988       -0.1392738932       -0.2589737527
H            -0.1615120317        0.0514813214        0.4093265588
H            -0.1615120317        0.4485186786       -0.0906734412
H             0.1615120317        0.9485186786        0.5906734412
H             0.1615120317       -0.4485186786        0.0906734412
H            -0.1464586041        0.3398805220        0.3749238427
H            -0.1464586041        0.1601194780       -0.1250761573
H             0.1464586041        0.6601194780        0.6250761573
H             0.1464586041       -0.1601194780        0.1250761573
H            -0.2247431627        0.5412732882        0.4610749282
H            -0.2247431627       -0.0412732882       -0.0389250718
H             0.2247431627        0.4587267118        0.5389250718
H             0.2247431627        0.0412732882        0.0389250718
H            -0.3168026649        0.4573310467        0.5797315432
H            -0.3168026649        0.0426689533        0.0797315432
H             0.3168026649        0.5426689533        0.4202684568
H             0.3168026649       -0.0426689533       -0.0797315432
H            -0.2270643970        0.8457299485        0.4902913282
H            -0.2270643970       -0.3457299485       -0.0097086718
H             0.2270643970        0.1542700515        0.5097086718
H             0.2270643970        0.3457299485        0.0097086718
H            -0.0625549818        0.7976511136        0.5293931337
H            -0.0625549818       -0.2976511136        0.0293931337
H             0.0625549818        0.2023488864        0.4706068663
H             0.0625549818        0.2976511136       -0.0293931337
H            -0.1378017697        0.6466170309        0.5658788904
H            -0.1378017697       -0.1466170309        0.0658788904
H             0.1378017697        0.3533829691        0.4341211096
H             0.1378017697        0.1466170309       -0.0658788904
H            -0.0426317814        0.7241611773        0.6301870821
H            -0.0426317814       -0.2241611773        0.1301870821
H             0.0426317814        0.2758388227        0.3698129179
H             0.0426317814        0.2241611773       -0.1301870821
C            -0.2644606428        0.1063179580        0.7111637592
C            -0.2644606428        0.3936820420        0.2111637592
C             0.2644606428        0.8936820420        0.2888362408
C             0.2644606428       -0.3936820420       -0.2111637592
C            -0.3432842863        0.1469082725        0.6370633163
C            -0.3432842863        0.3530917275        0.1370633163
C             0.3432842863        0.8530917275        0.3629366837
C             0.3432842863       -0.3530917275       -0.1370633163
C            -0.3978639885        0.9949611065        0.6114009966
C            -0.3978639885       -0.4949611065        0.1114009966
C             0.3978639885        0.0050388935        0.3885990034
C             0.3978639885        0.4949611065       -0.1114009966
C            -0.4912772624        0.9592261818        0.6354463176
C            -0.4912772624       -0.4592261818        0.1354463176
C             0.4912772624        0.0407738182        0.3645536824
C             0.4912772624        0.4592261818       -0.1354463176
C             0.4619975630        0.8191419245        0.6100268684
C             0.4619975630       -0.3191419245        0.1100268684
C            -0.4619975630        0.1808580755        0.3899731316
C            -0.4619975630        0.3191419245       -0.1100268684
C            -0.4910998791        0.7120213890        0.5603210474
C            -0.4910998791       -0.2120213890        0.0603210474
C             0.4910998791        0.2879786110        0.4396789526
C             0.4910998791        0.2120213890       -0.0603210474
C            -0.3971724901        0.7455179878        0.5369821177
C            -0.3971724901       -0.2455179878        0.0369821177
C             0.3971724901        0.2544820122        0.4630178823
C             0.3971724901        0.2455179878       -0.0369821177
C            -0.3500008892        0.8846025306        0.5628250476
C            -0.3500008892       -0.3846025306        0.0628250476
C             0.3500008892        0.1153974694        0.4371749524
C             0.3500008892        0.3846025306       -0.0628250476
C            -0.2246821186        0.6614366542        0.7114991154
C            -0.2246821186       -0.1614366542        0.2114991154
C             0.2246821186        0.3385633458        0.2885008846
C             0.2246821186        0.1614366542       -0.2114991154
C            -0.2746575905        0.6140153999        0.7796394147
C            -0.2746575905       -0.1140153999        0.2796394147
C             0.2746575905        0.3859846001        0.2203605853
C             0.2746575905        0.1140153999       -0.2796394147
C            -0.3206436455        0.7264436812        0.8269859444
C            -0.3206436455       -0.2264436812        0.3269859444
C             0.3206436455        0.2735563188        0.1730140556
C             0.3206436455        0.2264436812       -0.3269859444
C            -0.3178085109        0.8867614074        0.8049936916
C            -0.3178085109       -0.3867614074        0.3049936916
C             0.3178085109        0.1132385926        0.1950063084
C             0.3178085109        0.3867614074       -0.3049936916
C            -0.2684177098        0.9345081773        0.7368232569
C            -0.2684177098       -0.4345081773        0.2368232569
C             0.2684177098        0.0654918227        0.2631767431
C             0.2684177098        0.4345081773       -0.2368232569
H            -0.2850141087        0.1817424609        0.7622036009
H            -0.2850141087        0.3182575391        0.2622036009
H             0.2850141087        0.8182575391        0.2377963991
H             0.2850141087       -0.3182575391       -0.2622036009
H            -0.3545398972        0.9762003016        0.8407022434
H            -0.3545398972       -0.4762003016        0.3407022434
H             0.3545398972        0.0237996984        0.1592977566
H             0.3545398972        0.4762003016       -0.3407022434
H            -0.3588339432        0.6893472480        0.8804463126
H            -0.3588339432       -0.1893472480        0.3804463126
H             0.3588339432        0.3106527520        0.1195536874
H             0.3588339432        0.1893472480       -0.3804463126
H            -0.2771679378        0.4886075875        0.7964485128
H            -0.2771679378        0.0113924125        0.2964485128
H             0.2771679378        0.5113924125        0.2035514872
H             0.2771679378       -0.0113924125       -0.2964485128
H            -0.1884967333        0.5717196302        0.6759254118
H            -0.1884967333       -0.0717196302        0.1759254118
H             0.1884967333        0.4282803698        0.3240745882
H             0.1884967333        0.0717196302       -0.1759254118
C            -0.2895983618        0.2065674130        0.5634587777
C            -0.2895983618        0.2934325870        0.0634587777
C             0.2895983618        0.7934325870        0.4365412223
C             0.2895983618       -0.2934325870       -0.0634587777
C            -0.4121931534        0.2733078668        0.6688129375
C            -0.4121931534        0.2266921332        0.1688129375
C             0.4121931534        0.7266921332        0.3311870625
C             0.4121931534       -0.2266921332       -0.1688129375
H            -0.4493384568        0.2302787285        0.7222579669
H            -0.4493384568        0.2697212715        0.2222579669
H             0.4493384568        0.7697212715        0.2777420331
H             0.4493384568       -0.2697212715       -0.2222579669
H            -0.3727265533        0.3813689869        0.6876797785
H            -0.3727265533        0.1186310131        0.1876797785
H             0.3727265533        0.6186310131        0.3123202215
H             0.3727265533       -0.1186310131       -0.1876797785
H            -0.4674839605        0.3063773505        0.6218879267
H            -0.4674839605        0.1936226495        0.1218879267
H             0.4674839605        0.6936226495        0.3781120733
H             0.4674839605       -0.1936226495       -0.1218879267
H            -0.3596755390        0.6625947493        0.4981718049
H            -0.3596755390       -0.1625947493       -0.0018281951
H             0.3596755390        0.3374052507        0.5018281951
H             0.3596755390        0.1625947493        0.0018281951
H             0.4721584010        0.6037686936        0.5394858111
H             0.4721584010       -0.1037686936        0.0394858111
H            -0.4721584010        0.3962313064        0.4605141889
H            -0.4721584010        0.1037686936       -0.0394858111
H             0.3882450829        0.7949985103        0.6279399387
H             0.3882450829       -0.2949985103        0.1279399387
H            -0.3882450829        0.2050014897        0.3720600613
H            -0.3882450829        0.2949985103       -0.1279399387
H             0.4715365645        0.0401277965        0.6752593136
H             0.4715365645        0.4598722035        0.1752593136
H            -0.4715365645        0.9598722035        0.3247406864
H            -0.4715365645       -0.4598722035       -0.1752593136



data_30_photodimer_d1.313_E11.210
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.4312195223166633
_cell_length_b 12.318348842000001
_cell_length_c 20.806925252586034
_cell_angle_alpha 90.
_cell_angle_beta 115.97652379601918
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3343111960        0.3234020872        0.1112811279
C             0.3343111960        0.1765979128       -0.3887188721
C            -0.3343111960        0.6765979128        0.8887188721
C            -0.3343111960       -0.1765979128        0.3887188721
C             0.2546131990        0.2381662761        0.0636004386
C             0.2546131990        0.2618337239       -0.4363995614
C            -0.2546131990        0.7618337239        0.9363995614
C            -0.2546131990       -0.2618337239        0.4363995614
C             0.1613955306        0.1588515245        0.0804892809
C             0.1613955306        0.3411484755       -0.4195107191
C            -0.1613955306        0.8411484755        0.9195107191
C            -0.1613955306       -0.3411484755        0.4195107191
C             0.1465823708        0.1653561872        0.1445690525
C             0.1465823708        0.3346438128       -0.3554309475
C            -0.1465823708        0.8346438128        0.8554309475
C            -0.1465823708       -0.3346438128        0.3554309475
C             0.0025184556        0.5324992832        0.1120520780
C             0.0025184556       -0.0324992832       -0.3879479220
C            -0.0025184556        0.4675007168        0.8879479220
C            -0.0025184556        0.0324992832        0.3879479220
C            -0.1698448859        0.5097610062        0.0621117416
C            -0.1698448859       -0.0097610062       -0.4378882584
C             0.1698448859        0.4902389938        0.9378882584
C             0.1698448859        0.0097610062        0.4378882584
C            -0.2664759657        0.4307666620        0.0775177033
C            -0.2664759657        0.0692333380       -0.4224822967
C             0.2664759657        0.5692333380        0.9224822967
C             0.2664759657       -0.0692333380        0.4224822967
C            -0.1902540642        0.3734576596        0.1418800121
C            -0.1902540642        0.1265423404       -0.3581199879
C             0.1902540642        0.6265423404        0.8581199879
C             0.1902540642       -0.1265423404        0.3581199879
C             0.4091307921        0.4189887200        0.2313763161
C             0.4091307921        0.0810112800       -0.2686236839
C            -0.4091307921        0.5810112800        0.7686236839
C            -0.4091307921       -0.0810112800        0.2686236839
C             0.2606110690        0.5018402494        0.2331916897
C             0.2606110690       -0.0018402494       -0.2668083103
C            -0.2606110690        0.4981597506        0.7668083103
C            -0.2606110690        0.0018402494        0.2668083103
C             0.3225405215        0.3298526032        0.1759934874
C             0.3225405215        0.1701473968       -0.3240065126
C            -0.3225405215        0.6701473968        0.8240065126
C            -0.3225405215       -0.1701473968        0.3240065126
C             0.2276915447        0.2495299302        0.1924361668
C             0.2276915447        0.2504700698       -0.3075638332
C            -0.2276915447        0.7504700698        0.8075638332
C            -0.2276915447       -0.2504700698        0.3075638332
C             0.0774615955        0.4771694260        0.1770366702
C             0.0774615955        0.0228305740       -0.3229633298
C            -0.0774615955        0.5228305740        0.8229633298
C            -0.0774615955       -0.0228305740        0.3229633298
C            -0.4980382319        0.3614749607        0.3032725461
C            -0.4980382319        0.1385250393       -0.1967274539
C             0.4980382319        0.6385250393        0.6967274539
C             0.4980382319       -0.1385250393        0.1967274539
C            -0.4655572117        0.4894947076        0.2143630446
C            -0.4655572117        0.0105052924       -0.2856369554
C             0.4655572117        0.5105052924        0.7856369554
C             0.4655572117       -0.0105052924        0.2856369554
H             0.4081068529        0.3846354656        0.0980584370
H             0.4081068529        0.1153645344       -0.4019415630
H            -0.4081068529        0.6153645344        0.9019415630
H            -0.4081068529       -0.1153645344        0.4019415630
H             0.2680911306        0.2332093073        0.0139268606
H             0.2680911306        0.2667906927       -0.4860731394
H            -0.2680911306        0.7667906927        0.9860731394
H            -0.2680911306       -0.2667906927        0.4860731394
H             0.1025508485        0.0905148231        0.0447876225
H             0.1025508485        0.4094851769       -0.4552123775
H            -0.1025508485        0.9094851769        0.9552123775
H            -0.1025508485       -0.4094851769        0.4552123775
H             0.0723446743        0.1041078567        0.1578061430
H             0.0723446743        0.3958921433       -0.3421938570
H            -0.0723446743        0.8958921433        0.8421938570
H            -0.0723446743       -0.3958921433        0.3421938570
H             0.0793278299        0.5943403509        0.1006638168
H             0.0793278299       -0.0943403509       -0.3993361832
H            -0.0793278299        0.4056596491        0.8993361832
H            -0.0793278299        0.0943403509        0.3993361832
H            -0.2269458373        0.5532233675        0.0114954469
H            -0.2269458373       -0.0532233675       -0.4885045531
H             0.2269458373        0.4467766325        0.9885045531
H             0.2269458373        0.0532233675        0.4885045531
H            -0.4017341499        0.4129905321        0.0391715367
H            -0.4017341499        0.0870094679       -0.4608284633
H             0.4017341499        0.5870094679        0.9608284633
H             0.4017341499       -0.0870094679        0.4608284633
H            -0.2662446469        0.3103393604        0.1521578912
H            -0.2662446469        0.1896606396       -0.3478421088
H             0.2662446469        0.6896606396        0.8478421088
H             0.2662446469       -0.1896606396        0.3478421088
H             0.2997410805        0.5819601950        0.2221490145
H             0.2997410805       -0.0819601950       -0.2778509855
H            -0.2997410805        0.4180398050        0.7778509855
H            -0.2997410805        0.0819601950        0.2778509855
H             0.4631578476        0.5295699177        0.1625602244
H             0.4631578476       -0.0295699177       -0.3374397756
H            -0.4631578476        0.4704300823        0.8374397756
H            -0.4631578476        0.0295699177        0.3374397756
H            -0.4101061554        0.5538584896        0.2543666482
H            -0.4101061554       -0.0538584896       -0.2456333518
H             0.4101061554        0.4461415104        0.7456333518
H             0.4101061554        0.0538584896        0.2456333518
H            -0.3564132854        0.4431946992        0.2128500140
H            -0.3564132854        0.0568053008       -0.2871499860
H             0.3564132854        0.5568053008        0.7871499860
H             0.3564132854       -0.0568053008        0.2871499860
C             0.2229748722        0.2554110724        0.2638513620
C             0.2229748722        0.2445889276       -0.2361486380
C            -0.2229748722        0.7445889276        0.7361486380
C            -0.2229748722       -0.2445889276        0.2361486380
C             0.0727370530        0.3382987737        0.2643002151
C             0.0727370530        0.1617012263       -0.2356997849
C            -0.0727370530        0.6617012263        0.7356997849
C            -0.0727370530       -0.1617012263        0.2356997849
C             0.1619100076        0.4253382894        0.3208552405
C             0.1619100076        0.0746617106       -0.1791447595
C            -0.1619100076        0.5746617106        0.6791447595
C            -0.1619100076       -0.0746617106        0.1791447595
C             0.1602509353        0.4264333491        0.3876797343
C             0.1602509353        0.0735666509       -0.1123202657
C            -0.1602509353        0.5735666509        0.6123202657
C            -0.1602509353       -0.0735666509        0.1123202657
C             0.2541827661        0.5051192668        0.4384637880
C             0.2541827661       -0.0051192668       -0.0615362120
C            -0.2541827661        0.4948807332        0.5615362120
C            -0.2541827661        0.0051192668        0.0615362120
C             0.3503638769        0.5838962256        0.4227294919
C             0.3503638769       -0.0838962256       -0.0772705081
C            -0.3503638769        0.4161037744        0.5772705081
C            -0.3503638769        0.0838962256        0.0772705081
C             0.3520709324        0.5835985512        0.3560502419
C             0.3520709324       -0.0835985512       -0.1439497581
C            -0.3520709324        0.4164014488        0.6439497581
C            -0.3520709324        0.0835985512        0.1439497581
C             0.2586295400        0.5051805233        0.3052229233
C             0.2586295400       -0.0051805233       -0.1947770767
C            -0.2586295400        0.4948194767        0.6947770767
C            -0.2586295400        0.0051805233        0.1947770767
C            -0.3258277877        0.3847878292        0.3526886482
C            -0.3258277877        0.1152121708       -0.1473113518
C             0.3258277877        0.6152121708        0.6473113518
C             0.3258277877       -0.1152121708        0.1473113518
C            -0.2474045067        0.3280424755        0.4170599665
C            -0.2474045067        0.1719575245       -0.0829400335
C             0.2474045067        0.6719575245        0.5829400335
C             0.2474045067       -0.1719575245        0.0829400335
C            -0.3412859799        0.2484030228        0.4332798583
C            -0.3412859799        0.2515969772       -0.0667201417
C             0.3412859799        0.7515969772        0.5667201417
C             0.3412859799       -0.2515969772        0.0667201417
C             0.4853029505        0.2255073678        0.3844202338
C             0.4853029505        0.2744926322       -0.1155797662
C            -0.4853029505        0.7744926322        0.6155797662
C            -0.4853029505       -0.2744926322        0.1155797662
C             0.4070153128        0.2809973236        0.3195252411
C             0.4070153128        0.2190026764       -0.1804747589
C            -0.4070153128        0.7190026764        0.6804747589
C            -0.4070153128       -0.2190026764        0.1804747589
H             0.1849267786        0.1756071971        0.2758769203
H             0.1849267786        0.3243928029       -0.2241230797
H            -0.1849267786        0.8243928029        0.7241230797
H            -0.1849267786       -0.3243928029        0.2241230797
H             0.4100704397        0.1629593717        0.3961445901
H             0.4100704397        0.3370406283       -0.1038554099
H            -0.4100704397        0.8370406283        0.6038554099
H            -0.4100704397       -0.3370406283        0.1038554099
H            -0.2787497180        0.2042818883        0.4835422512
H            -0.2787497180        0.2957181117       -0.0164577488
H             0.2787497180        0.7957181117        0.5164577488
H             0.2787497180       -0.2957181117        0.0164577488
H            -0.1120595788        0.3455432611        0.4548531823
H            -0.1120595788        0.1544567389       -0.0451468177
H             0.1120595788        0.6544567389        0.5451468177
H             0.1120595788       -0.1544567389        0.0451468177
H            -0.2510515521        0.4475040100        0.3413656988
H            -0.2510515521        0.0524959900       -0.1586343012
H             0.2510515521        0.5524959900        0.6586343012
H             0.2510515521       -0.0524959900        0.1586343012
C            -0.0185256986        0.3963023558        0.1923567418
C            -0.0185256986        0.1036976442       -0.3076432582
C             0.0185256986        0.6036976442        0.8076432582
C             0.0185256986       -0.1036976442        0.3076432582
C            -0.0546025237        0.2680003988        0.2801472157
C            -0.0546025237        0.2319996012       -0.2198527843
C             0.0546025237        0.7319996012        0.7198527843
C             0.0546025237       -0.2319996012        0.2198527843
H             0.0146112863        0.2272079706        0.3317990661
H             0.0146112863        0.2727920294       -0.1682009339
H            -0.0146112863        0.7727920294        0.6682009339
H            -0.0146112863       -0.2727920294        0.1682009339
H            -0.1097104056        0.2042965035        0.2396659908
H            -0.1097104056        0.2957034965       -0.2603340092
H             0.1097104056        0.7957034965        0.7603340092
H             0.1097104056       -0.2957034965        0.2603340092
H            -0.1636630261        0.3147633221        0.2813469074
H            -0.1636630261        0.1852366779       -0.2186530926
H             0.1636630261        0.6852366779        0.7186530926
H             0.1636630261       -0.1852366779        0.2186530926
H             0.4286165305        0.6439778603        0.3433991391
H             0.4286165305       -0.1439778603       -0.1566008609
H            -0.4286165305        0.3560221397        0.6566008609
H            -0.4286165305        0.1439778603        0.1566008609
H             0.4239774389        0.6448213730        0.4625247926
H             0.4239774389       -0.1448213730       -0.0374752074
H            -0.4239774389        0.3551786270        0.5374752074
H            -0.4239774389        0.1448213730        0.0374752074
H             0.2541053429        0.5048352340        0.4907662744
H             0.2541053429       -0.0048352340       -0.0092337256
H            -0.2541053429        0.4951647660        0.5092337256
H            -0.2541053429        0.0048352340        0.0092337256
H             0.0865140843        0.3648583226        0.4007167552
H             0.0865140843        0.1351416774       -0.0992832448
H            -0.0865140843        0.6351416774        0.5992832448
H            -0.0865140843       -0.1351416774        0.0992832448



data_31_photodimer_d1.326_E11.326
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.867517629000002
_cell_length_b 13.91021933
_cell_length_c 8.1960373119999996
_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             0.5446444263        0.8720570521       -0.2613338128
C            -0.0446444263        0.1279429479        0.2386661872
C             0.4553555737        0.3720570521        0.7613338128
C             0.0446444263       -0.3720570521        0.2613338128
C             0.5770862798        0.9161892219       -0.1240826936
C            -0.0770862798        0.0838107781        0.3759173064
C             0.4229137202        0.4161892219        0.6240826936
C             0.0770862798       -0.4161892219        0.1240826936
C             0.5308403985        0.9306032044        0.0144078005
C            -0.0308403985        0.0693967956        0.5144078005
C             0.4691596015        0.4306032044        0.4855921995
C             0.0308403985       -0.4306032044       -0.0144078005
C             0.4521796229        0.8999754013        0.0149120079
C             0.0478203771        0.1000245987        0.5149120079
C             0.5478203771        0.3999754013        0.4850879921
C            -0.0478203771       -0.3999754013       -0.0149120079
C             0.5285157691        0.6085027549       -0.2031894201
C            -0.0285157691        0.3914972451        0.2968105799
C             0.4714842309        0.1085027549        0.7031894201
C             0.0285157691       -0.1085027549        0.2031894201
C             0.5601646162        0.5803972403       -0.0535154133
C            -0.0601646162        0.4196027597        0.4464845867
C             0.4398353838        0.0803972403        0.5535154133
C             0.0601646162       -0.0803972403        0.0535154133
C             0.5154557638        0.5927169746        0.0878337032
C            -0.0154557638        0.4072830254        0.5878337032
C             0.4845442362        0.0927169746        0.4121662968
C             0.0154557638       -0.0927169746       -0.0878337032
C             0.4395372620        0.6325201763        0.0786803109
C             0.0604627380        0.3674798237        0.5786803109
C             0.5604627380        0.1325201763        0.4213196891
C            -0.0604627380       -0.1325201763       -0.0786803109
C             0.4266629069        0.7940511000       -0.4087224797
C             0.0733370931        0.2059489000        0.0912775203
C             0.5733370931        0.2940511000        0.9087224797
C            -0.0733370931       -0.2940511000        0.4087224797
C             0.4173502225        0.6792127338       -0.3728933304
C             0.0826497775        0.3207872662        0.1271066696
C             0.5826497775        0.1792127338        0.8728933304
C            -0.0826497775       -0.1792127338        0.3728933304
C             0.4657667286        0.8424229059       -0.2624347593
C             0.0342332714        0.1575770941        0.2375652407
C             0.5342332714        0.3424229059        0.7624347593
C            -0.0342332714       -0.3424229059        0.2624347593
C             0.4193871436        0.8559816896       -0.1219889466
C             0.0806128564        0.1440183104        0.3780110534
C             0.5806128564        0.3559816896        0.6219889466
C            -0.0806128564       -0.3559816896        0.1219889466
C             0.4532110783        0.6491460593       -0.2124258022
C             0.0467889217        0.3508539407        0.2875741978
C             0.5467889217        0.1491460593        0.7124258022
C            -0.0467889217       -0.1491460593        0.2124258022
C             0.3446070210        0.8389928130       -0.4279660994
C             0.1553929790        0.1610071870        0.0720339006
C             0.6553929790        0.3389928130        0.9279660994
C            -0.1553929790       -0.3389928130        0.4279660994
C             0.4766387968        0.8039100085        0.4367612263
C             0.0233612032        0.1960899915        0.9367612263
C             0.5233612032        0.3039100085        0.0632387737
C            -0.0233612032       -0.3039100085       -0.4367612263
H             0.5818081000        0.8611361153       -0.3679330706
H            -0.0818081000        0.1388638847        0.1320669294
H             0.4181919000        0.3611361153        0.8679330706
H             0.0818081000       -0.3611361153        0.3679330706
H             0.6382865501        0.9406398579       -0.1262662962
H            -0.1382865501        0.0593601421        0.3737337038
H             0.3617134499        0.4406398579        0.6262662962
H             0.1382865501       -0.4406398579        0.1262662962
H             0.5556812639        0.9655940660        0.1216286771
H            -0.0556812639        0.0344059340        0.6216286771
H             0.4443187361        0.4655940660        0.3783713229
H             0.0556812639       -0.4655940660       -0.1216286771
H             0.4155623193        0.9104345606        0.1228783509
H             0.0844376807        0.0895654394        0.6228783509
H             0.5844376807        0.4104345606        0.3771216491
H            -0.0844376807       -0.4104345606       -0.1228783509
H             0.5622476819        0.5978511354       -0.3149213631
H            -0.0622476819        0.4021488646        0.1850786369
H             0.4377523181        0.0978511354        0.8149213631
H             0.0622476819       -0.0978511354        0.3149213631
H             0.6185568363        0.5471256695       -0.0480896828
H            -0.1185568363        0.4528743305        0.4519103172
H             0.3814431637        0.0471256695        0.5480896828
H             0.1185568363       -0.0471256695        0.0480896828
H             0.5392483577        0.5711640867        0.2059043741
H            -0.0392483577        0.4288359133        0.7059043741
H             0.4607516423        0.0711640867        0.2940956259
H             0.0392483577       -0.0711640867       -0.2059043741
H             0.4051021880        0.6407073871        0.1898746944
H             0.0948978120        0.3592926129        0.6898746944
H             0.5948978120        0.1407073871        0.3101253056
H            -0.0948978120       -0.1407073871       -0.1898746944
H             0.4499740710        0.6435454613       -0.4715021393
H             0.0500259290        0.3564545387        0.0284978607
H             0.5500259290        0.1435454613        0.9715021393
H            -0.0500259290       -0.1435454613        0.4715021393
H             0.5347149851        0.7696491536        0.4517982987
H            -0.0347149851        0.2303508464        0.9517982987
H             0.4652850149        0.2696491536        0.0482017013
H             0.0347149851       -0.2696491536       -0.4517982987
H             0.4480031514        0.7688163020        0.3326930336
H             0.0519968486        0.2311836980        0.8326930336
H             0.5519968486        0.2688163020        0.1673069664
H            -0.0519968486       -0.2688163020       -0.3326930336
H             0.4862079402        0.8797275057        0.4057838202
H             0.0137920598        0.1202724943        0.9057838202
H             0.5137920598        0.3797275057        0.0942161798
H            -0.0137920598       -0.3797275057       -0.4057838202
C             0.3347147017        0.8219653301       -0.1253931957
C             0.1652852983        0.1780346699        0.3746068043
C             0.6652852983        0.3219653301        0.6253931957
C            -0.1652852983       -0.3219653301        0.1253931957
C             0.3256927208        0.7071662432       -0.0890601320
C             0.1743072792        0.2928337568        0.4109398680
C             0.6743072792        0.2071662432        0.5890601320
C            -0.1743072792       -0.2071662432        0.0890601320
C             0.2863718885        0.6588420924       -0.2354642028
C             0.2136281115        0.3411579076        0.2645357972
C             0.7136281115        0.1588420924        0.7354642028
C            -0.2136281115       -0.1588420924        0.2354642028
C             0.2075419465        0.6287166169       -0.2361657145
C             0.2924580535        0.3712833831        0.2638342855
C             0.7924580535        0.1287166169        0.7361657145
C            -0.2924580535       -0.1287166169        0.2361657145
C             0.1752381778        0.5838328366       -0.3730902129
C             0.3247618222        0.4161671634        0.1269097871
C             0.8247618222        0.0838328366        0.8730902129
C            -0.3247618222       -0.0838328366        0.3730902129
C             0.2214495752        0.5691023329        0.4884193995
C             0.2785504248        0.4308976671        0.9884193995
C             0.7785504248        0.0691023329        0.0115806005
C            -0.2785504248       -0.0691023329       -0.4884193995
C             0.2998763963        0.6005303378        0.4874635174
C             0.2001236037        0.3994696622        0.9874635174
C             0.7001236037        0.1005303378        0.0125364826
C            -0.2001236037       -0.1005303378       -0.4874635174
C             0.3325298490        0.6454619422       -0.3763284514
C             0.1674701510        0.3545380578        0.1236715486
C             0.6674701510        0.1454619422        0.8763284514
C            -0.1674701510       -0.1454619422        0.3763284514
C             0.3124506285        0.8664422534        0.4223287459
C             0.1875493715        0.1335577466        0.9223287459
C             0.6875493715        0.3664422534        0.0776712541
C            -0.1875493715       -0.3664422534       -0.4223287459
C             0.2352126982        0.9019192399        0.4115237558
C             0.2647873018        0.0980807601        0.9115237558
C             0.7647873018        0.4019192399        0.0884762442
C            -0.2647873018       -0.4019192399       -0.4115237558
C             0.1894873009        0.9112293994       -0.4479214560
C             0.3105126991        0.0887706006        0.0520785440
C             0.8105126991        0.4112293994        0.9479214560
C            -0.3105126991       -0.4112293994        0.4479214560
C             0.2217827375        0.8865125922       -0.2970265386
C             0.2782172625        0.1134874078        0.2029734614
C             0.7782172625        0.3865125922        0.7970265386
C            -0.2782172625       -0.3865125922        0.2970265386
C             0.2986628711        0.8505494357       -0.2863002174
C             0.2013371289        0.1494505643        0.2136997826
C             0.7013371289        0.3505494357        0.7863002174
C            -0.2013371289       -0.3505494357        0.2863002174
H             0.3018101976        0.8577566107       -0.0272150139
H             0.1981898024        0.1422433893        0.4727849861
H             0.6981898024        0.3577566107        0.5272150139
H            -0.1981898024       -0.3577566107        0.0272150139
H             0.1869119471        0.8944620114       -0.1859993821
H             0.3130880529        0.1055379886        0.3140006179
H             0.8130880529        0.3944620114        0.6859993821
H            -0.3130880529       -0.3944620114        0.1859993821
H             0.1291784397        0.9386265029       -0.4555509550
H             0.3708215603        0.0613734971        0.0444490450
H             0.8708215603        0.4386265029        0.9555509550
H            -0.3708215603       -0.4386265029        0.4555509550
H             0.2112306104        0.9225770519        0.2933233458
H             0.2887693896        0.0774229481        0.7933233458
H             0.7887693896        0.4225770519        0.2066766542
H            -0.2887693896       -0.4225770519       -0.2933233458
H             0.3474745906        0.8596577487        0.3116645962
H             0.1525254094        0.1403422513        0.8116645962
H             0.6525254094        0.3596577487        0.1883354038
H            -0.1525254094       -0.3596577487       -0.3116645962
C             0.4076410600        0.6615195887       -0.0704467824
C             0.0923589400        0.3384804113        0.4295532176
C             0.5923589400        0.1615195887        0.5704467824
C            -0.0923589400       -0.1615195887        0.0704467824
C             0.2758783134        0.6974066337        0.0657456824
C             0.2241216866        0.3025933663        0.5657456824
C             0.7241216866        0.1974066337        0.4342543176
C            -0.2241216866       -0.1974066337       -0.0657456824
H             0.2177426020        0.7315644134        0.0508589485
H             0.2822573980        0.2684355866        0.5508589485
H             0.7822573980        0.2315644134        0.4491410515
H            -0.2822573980       -0.2315644134       -0.0508589485
H             0.3046087685        0.7328385497        0.1693564371
H             0.1953912315        0.2671614503        0.6693564371
H             0.6953912315        0.2328385497        0.3306435629
H            -0.1953912315       -0.2328385497       -0.1693564371
H             0.2665362894        0.6217093794        0.0976502352
H             0.2334637106        0.3782906206        0.5976502352
H             0.7334637106        0.1217093794        0.4023497648
H            -0.2334637106       -0.1217093794       -0.0976502352
H             0.3365032103        0.5885570016        0.3799817611
H             0.1634967897        0.4114429984        0.8799817611
H             0.6634967897        0.0885570016        0.1200182389
H            -0.1634967897       -0.0885570016       -0.3799817611
H             0.1971723892        0.5320300268        0.3828156283
H             0.3028276108        0.4679699732        0.8828156283
H             0.8028276108        0.0320300268        0.1171843717
H            -0.3028276108       -0.0320300268       -0.3828156283
H             0.1140090472        0.5592709787       -0.3713356282
H             0.3859909528        0.4407290213        0.1286643718
H             0.8859909528        0.0592709787        0.8713356282
H            -0.3859909528       -0.0592709787        0.3713356282
H             0.1704672068        0.6398673178       -0.1294976801
H             0.3295327932        0.3601326822        0.3705023199
H             0.8295327932        0.1398673178        0.6294976801
H            -0.3295327932       -0.1398673178        0.1294976801



data_32_photodimer_d1.339_E11.332
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 17.00380203949965
_cell_length_b 8.4806793610299227
_cell_length_c 26.958053096613728
_cell_angle_alpha 90.000084816163749
_cell_angle_beta 101.52076407773669
_cell_angle_gamma 90.000269441997716

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.1793937694        0.2391586213        0.3981833048
C            -0.1793930784       -0.2391614078       -0.1018161688
C             0.1793937694       -0.2391586213        0.6018166952
C             0.6793931169        0.7391614150        0.1018161822
C             0.3206062275        0.7391586410        0.3981833119
C             0.3206068831        0.2608385850       -0.1018161822
C             0.6793937725        0.2608413590        0.6018166881
C             0.1793930784        0.2391614078        0.1018161688
C            -0.2118382627        0.3674419193        0.4193762215
C            -0.2118389892       -0.3674384249       -0.0806244176
C             0.2118382627       -0.3674419193        0.5806237785
C             0.7118389932        0.8674383423        0.0806244464
C             0.2881617648        0.8674419539        0.4193762304
C             0.2881610068        0.1325616577       -0.0806244464
C             0.7118382352        0.1325580461        0.5806237696
C             0.2118389892        0.3674384249        0.0806244176
C            -0.1619565912        0.4891831895        0.4413216694
C            -0.1619554633       -0.4891864290       -0.0586777159
C             0.1619565912       -0.4891831895        0.5586783306
C             0.6619554945        0.9891864379        0.0586777358
C             0.3380434594        0.9891832089        0.4413216717
C             0.3380445055        0.0108135621       -0.0586777358
C             0.6619565406        0.0108167911        0.5586783283
C             0.1619554633        0.4891864290        0.0586777159
C            -0.0797158920        0.4821471932        0.4421572682
C            -0.0797161956       -0.4821446499       -0.0578431619
C             0.0797158920       -0.4821471932        0.5578427318
C             0.5797162400        0.9821446769        0.0578431756
C             0.4202841320        0.9821471774        0.4421572664
C             0.4202837600        0.0178553231       -0.0578431756
C             0.5797158680        0.0178528226        0.5578427336
C             0.0797161956        0.4821446499        0.0578431619
C            -0.1228226157        0.3351719975        0.2729681494
C            -0.1228214847       -0.3351745145       -0.2270313254
C             0.1228226157       -0.3351719975        0.7270318506
C             0.6228215070        0.8351745964        0.2270313173
C             0.3771773921        0.8351719624        0.2729681517
C             0.3771784930        0.1648254036       -0.2270313173
C             0.6228226079        0.1648280376        0.7270318483
C             0.1228214847        0.3351745145        0.2270313254
C            -0.1422997362        0.4893782386        0.2572816952
C            -0.1423008987       -0.4893743075       -0.2427188087
C             0.1422997362       -0.4893782386        0.7427183048
C             0.6423008967        0.9893744288        0.2427187963
C             0.3577002644        0.9893782817        0.2572816865
C             0.3576991033        0.0106255712       -0.2427187963
C             0.6422997356        0.0106217183        0.7427183135
C             0.1423008987        0.4893743075        0.2427188087
C            -0.0928716657       -0.3871719026        0.2783889233
C            -0.0928701483        0.3871686898       -0.2216103932
C             0.0928716657        0.3871719026        0.7216110767
C             0.5928701453        0.1128313585        0.2216103895
C             0.4071283397        0.1128280490        0.2783889240
C             0.4071298547        0.8871686415       -0.2216103895
C             0.5928716603        0.8871719510        0.7216110760
C             0.0928701483       -0.3871686898        0.2216103932
C            -0.0242553821       -0.4177855776        0.3151437912
C            -0.0242562154        0.4177882912       -0.1848565645
C             0.0242553821        0.4177855776        0.6848562088
C             0.5242562405        0.0822116941        0.1848565685
C             0.4757446256        0.0822144020        0.3151437878
C             0.4757437595        0.9177883059       -0.1848565685
C             0.5242553744        0.9177855980        0.6848562122
C             0.0242562154       -0.4177882912        0.1848565645
C            -0.0578846317        0.0890666324        0.3787776551
C            -0.0578843675       -0.0890672840       -0.1212222350
C             0.0578846317       -0.0890666324        0.6212223449
C             0.5578843979        0.5890673001        0.1212222563
C             0.4421153658        0.5890666541        0.3787776443
C             0.4421156021        0.4109326999       -0.1212222563
C             0.5578846342        0.4109333459        0.6212223557
C             0.0578843675        0.0890672840        0.1212222350
C            -0.0304790073        0.1384951694        0.3263509911
C            -0.0304787728       -0.1384957459       -0.1736488118
C             0.0304790073       -0.1384951694        0.6736490089
C             0.5304788222        0.6384957307        0.1736488317
C             0.4695209723        0.6384951378        0.3263509816
C             0.4695211778        0.3615042693       -0.1736488317
C             0.5304790277        0.3615048622        0.6736490184
C             0.0304787728        0.1384957459        0.1736488118
C            -0.0972587589        0.2295111493        0.3994216339
C            -0.0972598114       -0.2295091139       -0.1005787271
C             0.0972587589       -0.2295111493        0.6005783661
C             0.5972598301        0.7295091051        0.1005787512
C             0.4027412682        0.7295111361        0.3994216291
C             0.4027401699        0.2704908949       -0.1005787512
C             0.5972587318        0.2704888639        0.6005783709
C             0.0972598114        0.2295091139        0.1005787271
C            -0.0470529535        0.3527989351        0.4215072675
C            -0.0470524420       -0.3528021663       -0.0784920963
C             0.0470529535       -0.3527989351        0.5784927325
C             0.5470524666        0.8528021731        0.0784921164
C             0.4529470567        0.8527989561        0.4215072669
C             0.4529475334        0.1471978269       -0.0784921164
C             0.5470529433        0.1472010439        0.5784927331
C             0.0470524420        0.3528021663        0.0784920963
C            -0.0543963191        0.3042819529        0.3095807024
C            -0.0543977287       -0.3042799719       -0.1904200191
C             0.0543963191       -0.3042819529        0.6904192976
C             0.5543977592        0.8042800922        0.1904200237
C             0.4456036842        0.8042819797        0.3095806999
C             0.4456022408        0.1957199078       -0.1904200237
C             0.5543963158        0.1957180203        0.6904193001
C             0.0543977287        0.3042799719        0.1904200191
C             0.0152682278        0.0467620835        0.4193903352
C             0.0152675345       -0.0467586883       -0.0806098800
C            -0.0152682278       -0.0467620835        0.5806096648
C             0.4847325003        0.5467587224        0.0806099016
C             0.5152682291        0.5467620934        0.4193903303
C             0.5152674997        0.4532412776       -0.0806099016
C             0.4847317709        0.4532379066        0.5806096697
C            -0.0152675345        0.0467586883        0.0806098800
C            -0.1155584796       -0.0498992034        0.3661693417
C            -0.1155586458        0.0498995224       -0.1338306673
C             0.1155584796        0.0498992034        0.6338306583
C             0.6155586544        0.4501004482        0.1338306896
C             0.3844415195        0.4501008089        0.3661693449
C             0.3844413456        0.5498995518       -0.1338306896
C             0.6155584805        0.5498991911        0.6338306551
C             0.1155586458       -0.0498995224        0.1338306673
H            -0.2191403503        0.1454065607        0.3809323673
H            -0.2191407886       -0.1454059160       -0.1190677702
H             0.2191403503       -0.1454065607        0.6190676327
H             0.7191408148        0.6454058639        0.1190677811
H             0.2808596632        0.6454066130        0.3809323812
H             0.2808591852        0.3545941361       -0.1190677811
H             0.7191403368        0.3545933870        0.6190676188
H             0.2191407886        0.1454059160        0.1190677702
H             0.2239798323       -0.1265805659        0.4183014502
H             0.2239799927        0.1265802295       -0.0816985071
H            -0.2239798323        0.1265805659        0.5816985498
H             0.2760199836        0.3734198212        0.0816984898
H             0.7239797966        0.3734193790        0.4183014430
H             0.7239800164        0.6265801788       -0.0816984898
H             0.2760202034        0.6265806210        0.5816985570
H            -0.2239799927       -0.1265802295        0.0816985071
H            -0.1877269318       -0.4097328560        0.4570596417
H            -0.1877267099        0.4097332434       -0.0429404167
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H             0.6877267544        0.0902667162        0.0429404477
H             0.3122730976        0.0902672041        0.4570596480
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H             0.1877267099       -0.4097332434        0.0429404167
H            -0.0404060423       -0.4230921026        0.4596144209
H            -0.0404056535        0.4230910953       -0.0403853525
H             0.0404060423        0.4230921026        0.5403855791
H             0.5404057124        0.0769089133        0.0403853691
H             0.4595939899        0.0769079018        0.4596144315
H             0.4595942876        0.9230910867       -0.0403853691
H             0.5404060101        0.9230920982        0.5403855685
H             0.0404056535       -0.4230910953        0.0403853525
H            -0.1604035168        0.2376847486        0.2559491486
H            -0.1604039672       -0.2376837349       -0.2440510693
H             0.1604035168       -0.2376847486        0.7440508514
H             0.6604040105        0.7376838042        0.2440510671
H             0.3395964857        0.7376847495        0.2559491478
H             0.3395959895        0.2623161958       -0.2440510671
H             0.6604035143        0.2623152505        0.7440508522
H             0.1604039672        0.2376837349        0.2440510693
H            -0.1958909029       -0.4874976274        0.2285728315
H            -0.1958906222        0.4874976220       -0.2714270375
H             0.1958909029        0.4874976274        0.7714271685
H             0.6958906302        0.0125024706        0.2714270354
H             0.3041090984        0.0125023736        0.2285728246
H             0.3041093698        0.9874975294       -0.2714270354
H             0.6958909016        0.9874976264        0.7714271754
H             0.1958906222       -0.4874976220        0.2714270375
H            -0.1074981311       -0.2663486863        0.2662991027
H            -0.1074980757        0.2663493991       -0.2337008296
H             0.1074981311        0.2663486863        0.7337008973
H             0.6074980601        0.2336506843        0.2337008309
H             0.3925018817        0.2336513493        0.2662991101
H             0.3925019399        0.7663493157       -0.2337008309
H             0.6074981183        0.7663486507        0.7337008899
H             0.1074980757       -0.2663493991        0.2337008296
H             0.0142084946       -0.3202517310        0.3309974088
H             0.0142088768        0.3202507091       -0.1690024102
H            -0.0142084946        0.3202517310        0.6690025912
H             0.4857910981        0.1797494003        0.1690023953
H             0.5142084907        0.1797482471        0.3309974180
H             0.5142089019        0.8202505997       -0.1690023953
H             0.4857915093        0.8202517529        0.6690025820
H            -0.0142088768       -0.3202507091        0.1690024102
H            -0.0622175240        0.0569626567        0.2976387203
H            -0.0622176501       -0.0569623571       -0.2023613758
H             0.0622175240       -0.0569626567        0.7023612797
H             0.5622176832        0.5569624109        0.2023613979
H             0.4377824713        0.5569626960        0.2976387285
H             0.4377823168        0.4430375891       -0.2023613979
H             0.5622175287        0.4430373040        0.7023612715
H             0.0622176501        0.0569623571        0.2023613758
H            -0.1669734216       -0.0176740457        0.3363967138
H            -0.1669734381        0.0176742277       -0.1636032070
H             0.1669734216        0.0176740457        0.6636032862
H             0.6669734493        0.4823257248        0.1636032215
H             0.3330265602        0.4823259409        0.3363967254
H             0.3330265507        0.5176742752       -0.1636032215
H             0.6669734398        0.5176740591        0.6636032746
H             0.1669734381       -0.0176742277        0.1636032070
H            -0.0860576488       -0.1502222255        0.3520052200
H            -0.0860578125        0.1502222087       -0.1479947382
H             0.0860576488        0.1502222255        0.6479947800
H             0.5860578242        0.3497777829        0.1479947569
H             0.4139423372        0.3497777908        0.3520052258
H             0.4139421758        0.6502222171       -0.1479947569
H             0.5860576628        0.6502222092        0.6479947742
H             0.0860578125       -0.1502222087        0.1479947382
H            -0.1378989462       -0.0894846425        0.3995602786
H            -0.1378990277        0.0894847197       -0.1004397100
H             0.1378989462        0.0894846425        0.6004397214
H             0.6378990307        0.4105152591        0.1004397183
H             0.3621010530        0.4105153679        0.3995602867
H             0.3621009693        0.5894847409       -0.1004397183
H             0.6378989470        0.5894846321        0.6004397133
H             0.1378990277       -0.0894847197        0.1004397100
C             0.0418482152        0.3365913350        0.4236409270
C             0.0418481406       -0.3365906072       -0.0763592122
C            -0.0418482152       -0.3365913350        0.5763590730
C             0.4581519088        0.8365906303        0.0763592220
C             0.5418482381        0.8365913132        0.4236409142
C             0.5418480912        0.1634093697       -0.0763592220
C             0.4581517619        0.1634086868        0.5763590858
C            -0.0418481406        0.3365906072        0.0763592122
C             0.0692723773        0.3858928141        0.3712829965
C             0.0692722185       -0.3858921456       -0.1287170667
C            -0.0692723773       -0.3858928141        0.6287170035
C             0.4307277998        0.8858921986        0.1287170539
C             0.5692723801        0.8858928089        0.3712829895
C             0.5692722002        0.1141078014       -0.1287170539
C             0.4307276199        0.1141071911        0.6287170105
C            -0.0692722185        0.3858921456        0.1287170667
C             0.1086583136        0.2451384902        0.3506491070
C             0.1086594376       -0.2451403632       -0.1493504989
C            -0.1086583136       -0.2451384902        0.6493508930
C             0.3913406079        0.7451403060        0.1493505003
C             0.6086583166        0.7451384279        0.3506490968
C             0.6086593921        0.2548596940       -0.1493505003
C             0.3913416834        0.2548615721        0.6493509032
C            -0.1086594376        0.2451403632        0.1493504989
C             0.1909017916        0.2335909154        0.3523483911
C             0.1909011644       -0.2335882792       -0.1476520702
C            -0.1909017916       -0.2335909154        0.6476516089
C             0.3090988732        0.7335882399        0.1476520643
C             0.6909017762        0.7335908542        0.3523483807
C             0.6909011268        0.2664117601       -0.1476520643
C             0.3090982238        0.2664091458        0.6476516193
C            -0.1909011644        0.2335882792        0.1476520702
C             0.2231138375        0.1041109155        0.3315064924
C             0.2231146224       -0.1041142220       -0.1684928693
C            -0.2231138375       -0.1041109155        0.6684935076
C             0.2768854388        0.6041142360        0.1684928541
C             0.7231138106        0.6041108752        0.3315064769
C             0.7231145612        0.3958857640       -0.1684928541
C             0.2768861894        0.3958891248        0.6684935231
C            -0.2231146224        0.1041142220        0.1684928693
C             0.1729638565       -0.0167486096        0.3090184455
C             0.1729628324        0.0167515763       -0.1909821167
C            -0.1729638565        0.0167486096        0.6909815545
C             0.3270372284        0.4832483910        0.1909821091
C             0.6729637688        0.4832513469        0.3090184183
C             0.6729627716        0.5167516090       -0.1909821091
C             0.3270362312        0.5167486531        0.6909815817
C            -0.1729628324       -0.0167515763        0.1909821167
C             0.0906962118       -0.0074548012        0.3078196990
C             0.0906966074        0.0074525559       -0.1921798814
C            -0.0906962118        0.0074548012        0.6921803010
C             0.4093034318        0.4925474541        0.1921798778
C             0.5906961979        0.4925451793        0.3078196732
C             0.5906965682        0.5074525459       -0.1921798778
C             0.4093038021        0.5074548207        0.6921803268
C            -0.0906966074       -0.0074525559        0.1921798814
C             0.0582995080        0.1222335963        0.3284420391
C             0.0582990437       -0.1222305122       -0.1715585085
C            -0.0582995080       -0.1222335963        0.6715579609
C             0.4417009715        0.6222305350        0.1715585087
C             0.5582994677        0.6222335816        0.3284420299
C             0.5582990285        0.3777694650       -0.1715585087
C             0.4417005323        0.3777664184        0.6715579701
C            -0.0582990437        0.1222305122        0.1715585085
C             0.0337400691       -0.1064163056        0.4366682066
C             0.0337410015        0.1064136946       -0.0633314511
C            -0.0337400691        0.1064163056        0.5633317934
C             0.4662590176        0.3935863430        0.0633314508
C             0.5337400965        0.3935836963        0.4366682182
C             0.5337409824        0.6064136570       -0.0633314508
C             0.4662599035        0.6064163037        0.5633317818
C            -0.0337410015       -0.1064136946        0.0633314511
C             0.1017841170       -0.1372428364        0.4738311347
C             0.1017827487        0.1372460549       -0.0261694549
C            -0.1017841170        0.1372428364        0.5261688653
C             0.3982173190        0.3627539751        0.0261694712
C             0.6017840938        0.3627571799        0.4738311247
C             0.6017826810        0.6372460249       -0.0261694712
C             0.3982159062        0.6372428201        0.5261688753
C            -0.1017827487       -0.1372460549        0.0261694549
C             0.1527199820       -0.0143602523        0.4936486553
C             0.1527212374        0.0143566184       -0.0063509048
C            -0.1527199820        0.0143602523        0.5063513447
C             0.3472788260        0.4856434144        0.0063509144
C             0.6527199835        0.4856397171        0.4936486672
C             0.6527211740        0.5143565856       -0.0063509144
C             0.3472800165        0.5143602829        0.5063513328
C            -0.1527212374       -0.0143566184        0.0063509048
C             0.1343578450        0.1392056673        0.4769172132
C             0.1343569381       -0.1392031903       -0.0230831898
C            -0.1343578450       -0.1392056673        0.5230827868
C             0.3656431035        0.6392032015        0.0230831893
C             0.6343578536        0.6392056591        0.4769172178
C             0.6343568965        0.3607967985       -0.0230831893
C             0.3656421464        0.3607943409        0.5230827822
C            -0.1343569381        0.1392031903        0.0230831898
C             0.0657007058        0.1708649539        0.4405047932
C             0.0657021676       -0.1708668764       -0.0594945058
C            -0.0657007058       -0.1708649539        0.5594952068
C             0.4342978757        0.6708669011        0.0594945238
C             0.5657007171        0.6708649346        0.4405047824
C             0.5657021243        0.3291330989       -0.0594945238
C             0.4342992829        0.3291350654        0.5594952176
C            -0.0657021676        0.1708668764        0.0594945058
H             0.0734607812        0.4187774614        0.4522076282
H             0.0734610129       -0.4187777124       -0.0477922187
H            -0.0734607812       -0.4187774614        0.5477923718
H             0.4265390349        0.9187777288        0.0477922216
H             0.5734607954        0.9187774158        0.4522076171
H             0.5734609651        0.0812222712       -0.0477922216
H             0.4265392046        0.0812225842        0.5477923829
H            -0.0734610129        0.4187777124        0.0477922187
H             0.1736590719        0.2362013716        0.4924326950
H             0.1736595974       -0.2362020637       -0.0075670835
H            -0.1736590719       -0.2362013716        0.5075673050
H             0.3263404587        0.7362020511        0.0075670752
H             0.6736590585        0.7362013086        0.4924327078
H             0.6736595413        0.2637979489       -0.0075670752
H             0.3263409415        0.2637986914        0.5075672922
H            -0.1736595974        0.2362020637        0.0075670835
H             0.2061840803       -0.0388764428        0.5222285242
H             0.2061839108        0.0388765923        0.0222284302
H            -0.2061840803        0.0388764428        0.4777714758
H             0.2938161623        0.4611234336       -0.0222284368
H             0.7061840511        0.4611235592        0.5222285392
H             0.7061838377        0.5388765664        0.0222284368
H             0.2938159489        0.5388764408        0.4777714608
H            -0.2061839108       -0.0388765923       -0.0222284302
H             0.1150199749       -0.2568809653        0.4875830994
H             0.1150199962        0.2568803700       -0.0124169289
H            -0.1150199749        0.2568809653        0.5124169006
H             0.3849800594        0.2431196765        0.0124169311
H             0.6150199601        0.2431190292        0.4875831080
H             0.6150199406        0.7568803235       -0.0124169311
H             0.3849800399        0.7568809708        0.5124168920
H            -0.1150199962       -0.2568803700        0.0124169289
H            -0.0055895688       -0.2035072442        0.4215089990
H            -0.0055899028        0.2035082967       -0.0784910979
H             0.0055895688        0.2035072442        0.5784910010
H             0.5055899461        0.2964917295        0.0784911058
H             0.4944104238        0.2964927786        0.4215089975
H             0.4944100539        0.7035082705       -0.0784911058
H             0.5055895762        0.7035072214        0.5784910025
H             0.0055899028       -0.2035082967        0.0784910979
C            -0.0043661009        0.4284798631        0.3311253287
C            -0.0043653440       -0.4284831982       -0.1688744102
C             0.0043661009       -0.4284798631        0.6688746713
C             0.5043653930        0.9284832924        0.1688744264
C             0.4956338910        0.9284798213        0.3311253134
C             0.4956346070        0.0715167076       -0.1688744264
C             0.5043661090        0.0715201787        0.6688746866
C             0.0043653440        0.4284831982        0.1688744102
C             0.1269288159       -0.4751593230        0.3840528173
C             0.1269290247        0.4751589969       -0.1159471440
C            -0.1269288159        0.4751593230        0.6159471827
C             0.3730709922        0.0248410288        0.1159471364
C             0.6269288082        0.0248406755        0.3840528011
C             0.6269290078        0.9751589712       -0.1159471364
C             0.3730711918        0.9751593245        0.6159471989
C            -0.1269290247       -0.4751589969        0.1159471440
H            -0.3211895410       -0.0084316512        0.4133263588
H            -0.3211895113        0.0084314004       -0.0866736662
H             0.3211895410        0.0084316512        0.5866736412
H             0.8211894878        0.4915685760        0.0866736764
H             0.1788104517        0.4915682955        0.4133263754
H             0.1788105122        0.5084314240       -0.0866736764
H             0.8211895483        0.5084317045        0.5866736246
H             0.3211895113       -0.0084314004        0.0866736662
H             0.0978488346       -0.3757273048        0.3990370217
H             0.0978489982        0.3757272991       -0.1009629758
H            -0.0978488346        0.3757273048        0.6009629783
H             0.4021510212        0.1242727081        0.1009629675
H             0.5978488260        0.1242726899        0.3990370164
H             0.5978489788        0.8757272919       -0.1009629675
H             0.4021511740        0.8757273101        0.6009629836
H            -0.0978489982       -0.3757272991        0.1009629758
H            -0.3513776479        0.0661224880        0.3506422466
H            -0.3513775541       -0.0661226458       -0.1493577177
H             0.3513776479       -0.0661224880        0.6493577534
H             0.8513775387        0.5661226315        0.1493577283
H             0.1486223624        0.5661224502        0.3506422631
H             0.1486224613        0.4338773685       -0.1493577283
H             0.8513776376        0.4338775498        0.6493577369
H             0.3513775541        0.0661226458        0.1493577177
H             0.0508512270       -0.1015016594        0.2903811672
H             0.0508509706        0.1015025660       -0.2096189947
H            -0.0508512270        0.1015016594        0.7096188328
H             0.4491490996        0.3984974131        0.2096190107
H             0.5508511765        0.3984983127        0.2903811474
H             0.5508509004        0.6015025869       -0.2096190107
H             0.4491488235        0.6015016873        0.7096188526
H            -0.0508509706       -0.1015025660        0.2096189947
H             0.1984318940       -0.1179414572        0.2929532275
H             0.1984317861        0.1179410156       -0.2070467129
H            -0.1984318940        0.1179414572        0.7070467725
H             0.3015682725        0.3820589813        0.2070466910
H             0.6984318519        0.3820584752        0.2929532131
H             0.6984317275        0.6179410187       -0.2070466910
H             0.3015681481        0.6179415248        0.7070467869
H            -0.1984317861       -0.1179410156        0.2070467129
H            -0.2126116860       -0.4029995455        0.3331012149
H            -0.2126118443        0.4029997977       -0.1668987929
H             0.2126116860        0.4029995455        0.6668987851
H             0.7126117852        0.0970002255        0.1668988131
H             0.2873883244        0.0970005393        0.3331012264
H             0.2873882148        0.9029997745       -0.1668988131
H             0.7126116756        0.9029994607        0.6668987736
H             0.2126118443       -0.4029997977        0.1668987929
H            -0.2689251599       -0.1734307855        0.3697395802
H            -0.2689247106        0.1734300154       -0.1302602083
H             0.2689251599        0.1734307855        0.6302604198
H             0.7689246889        0.3265699750        0.1302602282
H             0.2310748407        0.3265692640        0.3697395853
H             0.2310753111        0.6734300250       -0.1302602282
H             0.7689251593        0.6734307360        0.6302604147
H             0.2689247106       -0.1734300154        0.1302602083



data_33_photodimer_d1.320_E11.562
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.9733151386201344
_cell_length_b 13.19660704
_cell_length_c 18.37433047250099
_cell_angle_alpha 90.
_cell_angle_beta 87.685349755363035
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3492742029        0.8729466574        0.4009003317
C             0.3492742029       -0.3729466574       -0.0990996683
C            -0.3492742029        0.1270533426        0.5990996683
C            -0.3492742029        0.3729466574        0.0990996683
C             0.4801567307        0.8409650612        0.4435601844
C             0.4801567307       -0.3409650612       -0.0564398156
C            -0.4801567307        0.1590349388        0.5564398156
C            -0.4801567307        0.3409650612        0.0564398156
C            -0.4018782776        0.7722298307        0.4153713431
C            -0.4018782776       -0.2722298307       -0.0846286569
C             0.4018782776        0.2277701693        0.5846286569
C             0.4018782776        0.2722298307        0.0846286569
C            -0.4142410571        0.7358240856        0.3445106015
C            -0.4142410571       -0.2358240856       -0.1554893985
C             0.4142410571        0.2641759144        0.6554893985
C             0.4142410571        0.2358240856        0.1554893985
C             0.0436374300        0.6735279061        0.3932641518
C             0.0436374300       -0.1735279061       -0.1067358482
C            -0.0436374300        0.3264720939        0.6067358482
C            -0.0436374300        0.1735279061        0.1067358482
C             0.0906037990        0.5928426070        0.4368583059
C             0.0906037990       -0.0928426070       -0.0631416941
C            -0.0906037990        0.4071573930        0.5631416941
C            -0.0906037990        0.0928426070        0.0631416941
C             0.2005645001        0.5201268624        0.4078481551
C             0.2005645001       -0.0201268624       -0.0921518449
C            -0.2005645001        0.4798731376        0.5921518449
C            -0.2005645001        0.0201268624        0.0921518449
C             0.2692960858        0.5302710316        0.3372009717
C             0.2692960858       -0.0302710316       -0.1627990283
C            -0.2692960858        0.4697289684        0.6627990283
C            -0.2692960858        0.0302710316        0.1627990283
C             0.1935334044        0.8659332982        0.2809027121
C             0.1935334044       -0.3659332982       -0.2190972879
C            -0.1935334044        0.1340667018        0.7190972879
C            -0.1935334044        0.3659332982        0.2190972879
C             0.0630966509        0.7710122685        0.2746440407
C             0.0630966509       -0.2710122685       -0.2253559593
C            -0.0630966509        0.2289877315        0.7253559593
C            -0.0630966509        0.2710122685        0.2253559593
C             0.3346087307        0.8361864472        0.3302767583
C             0.3346087307       -0.3361864472       -0.1697232417
C            -0.3346087307        0.1638135528        0.6697232417
C            -0.3346087307        0.3361864472        0.1697232417
C             0.4543626391        0.7668656927        0.3020493283
C             0.4543626391       -0.2668656927       -0.1979506717
C            -0.4543626391        0.2331343073        0.6979506717
C            -0.4543626391        0.2668656927        0.1979506717
C             0.1089974200        0.6832760150        0.3222052070
C             0.1089974200       -0.1832760150       -0.1777947930
C            -0.1089974200        0.3167239850        0.6777947930
C            -0.1089974200        0.1832760150        0.1777947930
C             0.2737173625        0.8874976793        0.2058385847
C             0.2737173625       -0.3874976793       -0.2941614153
C            -0.2737173625        0.1125023207        0.7941614153
C            -0.2737173625        0.3874976793        0.2941614153
C             0.0900366963        0.9549922746        0.3106480891
C             0.0900366963       -0.4549922746       -0.1893519109
C            -0.0900366963        0.0450077254        0.6893519109
C            -0.0900366963        0.4549922746        0.1893519109
H             0.2586952342        0.9273923828        0.4233126472
H             0.2586952342       -0.4273923828       -0.0766873528
H            -0.2586952342        0.0726076172        0.5766873528
H            -0.2586952342        0.4273923828        0.0766873528
H             0.4891532252        0.8697229245        0.4988512962
H             0.4891532252       -0.3697229245       -0.0011487038
H            -0.4891532252        0.1302770755        0.5011487038
H            -0.4891532252        0.3697229245        0.0011487038
H            -0.3000272653        0.7464741100        0.4483901685
H            -0.3000272653       -0.2464741100       -0.0516098315
H             0.3000272653        0.2535258900        0.5516098315
H             0.3000272653        0.2464741100        0.0516098315
H            -0.3221574215        0.6820288670        0.3221725155
H            -0.3221574215       -0.1820288670       -0.1778274845
H             0.3221574215        0.3179711330        0.6778274845
H             0.3221574215        0.1820288670        0.1778274845
H            -0.0427392657        0.7310403949        0.4147300319
H            -0.0427392657       -0.2310403949       -0.0852699681
H             0.0427392657        0.2689596051        0.5852699681
H             0.0427392657        0.2310403949        0.0852699681
H             0.0432344776        0.5875931106        0.4930920813
H             0.0432344776       -0.0875931106       -0.0069079187
H            -0.0432344776        0.4124068894        0.5069079187
H            -0.0432344776        0.0875931106        0.0069079187
H             0.2364450214        0.4555056355        0.4404696626
H             0.2364450214        0.0444943645       -0.0595303374
H            -0.2364450214        0.5444943645        0.5595303374
H            -0.2364450214       -0.0444943645        0.0595303374
H             0.3603333618        0.4746063674        0.3169355773
H             0.3603333618        0.0253936326       -0.1830644227
H            -0.3603333618        0.5253936326        0.6830644227
H            -0.3603333618       -0.0253936326        0.1830644227
H            -0.0584755263        0.8013416506        0.2943087789
H            -0.0584755263       -0.3013416506       -0.2056912211
H             0.0584755263        0.1986583494        0.7056912211
H             0.0584755263        0.3013416506        0.2056912211
H             0.0299708361        0.9361811070        0.3636284312
H             0.0299708361       -0.4361811070       -0.1363715688
H            -0.0299708361        0.0638188930        0.6363715688
H            -0.0299708361        0.4361811070        0.1363715688
H            -0.0106464730        0.9733387967        0.2740127724
H            -0.0106464730       -0.4733387967       -0.2259872276
H             0.0106464730        0.0266612033        0.7259872276
H             0.0106464730        0.4733387967        0.2259872276
H             0.1657093453        0.0235244447        0.3174761493
H             0.1657093453        0.4764755553       -0.1825238507
H            -0.1657093453        0.9764755553        0.6825238507
H            -0.1657093453       -0.4764755553        0.1825238507
C             0.4369038059        0.7290082138        0.2253564251
C             0.4369038059       -0.2290082138       -0.2746435749
C            -0.4369038059        0.2709917862        0.7746435749
C            -0.4369038059        0.2290082138        0.2746435749
C             0.3064721725        0.6340836172        0.2191042890
C             0.3064721725       -0.1340836172       -0.2808957110
C            -0.3064721725        0.3659163828        0.7808957110
C            -0.3064721725        0.1340836172        0.2808957110
C             0.1653923064        0.6638184836        0.1697297617
C             0.1653923064       -0.1638184836       -0.3302702383
C            -0.1653923064        0.3361815164        0.8302702383
C            -0.1653923064        0.1638184836        0.3302702383
C             0.1507053528        0.6270287776        0.0991154874
C             0.1507053528       -0.1270287776       -0.4008845126
C            -0.1507053528        0.3729712224        0.9008845126
C            -0.1507053528        0.1270287776        0.4008845126
C             0.0197873926        0.6589737043        0.0564623006
C             0.0197873926       -0.1589737043       -0.4435376994
C            -0.0197873926        0.3410262957        0.9435376994
C            -0.0197873926        0.1589737043        0.4435376994
C            -0.0981783348        0.7277113810        0.0846465700
C            -0.0981783348       -0.2277113810       -0.4153534300
C             0.0981783348        0.2722886190        0.9153534300
C             0.0981783348        0.2277113810        0.4153534300
C            -0.0857848887        0.7641547978        0.1554959533
C            -0.0857848887       -0.2641547978       -0.3445040467
C             0.0857848887        0.2358452022        0.8445040467
C             0.0857848887        0.2641547978        0.3445040467
C             0.0456379498        0.7331429370        0.1979531459
C             0.0456379498       -0.2331429370       -0.3020468541
C            -0.0456379498        0.2668570630        0.8020468541
C            -0.0456379498        0.2331429370        0.3020468541
C             0.2306955778        0.9697538399        0.1628099673
C             0.2306955778       -0.4697538399       -0.3371900327
C            -0.2306955778        0.0302461601        0.8371900327
C            -0.2306955778        0.4697538399        0.3371900327
C             0.2994124898        0.9798976662        0.0921601971
C             0.2994124898       -0.4798976662       -0.4078398029
C            -0.2994124898        0.0201023338        0.9078398029
C            -0.2994124898        0.4798976662        0.4078398029
C             0.4093676775        0.9071819734        0.0631460285
C             0.4093676775       -0.4071819734       -0.4368539715
C            -0.4093676775        0.0928180266        0.9368539715
C            -0.4093676775        0.4071819734        0.4368539715
C             0.4563427993        0.8264966563        0.1067380698
C             0.4563427993       -0.3264966563       -0.3932619302
C            -0.4563427993        0.1735033437        0.8932619302
C            -0.4563427993        0.3264966563        0.3932619302
C             0.3909932212        0.8167456617        0.1777983822
C             0.3909932212       -0.3167456617       -0.3222016178
C            -0.3909932212        0.1832543383        0.8222016178
C            -0.3909932212        0.3167456617        0.3222016178
H            -0.4415255613        0.6986819934        0.2056865515
H            -0.4415255613       -0.1986819934       -0.2943134485
H             0.4415255613        0.3013180066        0.7943134485
H             0.4415255613        0.1986819934        0.2943134485
H            -0.4572793027        0.7689873909        0.0852689806
H            -0.4572793027       -0.2689873909       -0.4147310194
H             0.4572793027        0.2310126091        0.9147310194
H             0.4572793027        0.2689873909        0.4147310194
H             0.4567270969        0.9124308190        0.0069108612
H             0.4567270969       -0.4124308190       -0.4930891388
H            -0.4567270969        0.0875691810        0.9930891388
H            -0.4567270969        0.4124308190        0.4930891388
H             0.2635222169        0.0445177878        0.0595398976
H             0.2635222169        0.4554822122       -0.4404601024
H            -0.2635222169        0.9554822122        0.9404601024
H            -0.2635222169       -0.4554822122        0.4404601024
H             0.1396695335        0.0254217867        0.1830810565
H             0.1396695335        0.4745782133       -0.3169189435
H            -0.1396695335        0.9745782133        0.8169189435
H            -0.1396695335       -0.4745782133        0.3169189435
C             0.2262795573        0.6125245949        0.2941689790
C             0.2262795573       -0.1125245949       -0.2058310210
C            -0.2262795573        0.3874754051        0.7058310210
C            -0.2262795573        0.1125245949        0.2058310210
C             0.4099794871        0.5450226009        0.1893681114
C             0.4099794871       -0.0450226009       -0.3106318886
C            -0.4099794871        0.4549773991        0.8106318886
C            -0.4099794871        0.0450226009        0.3106318886
H             0.4700462778        0.5638242497        0.1363859888
H             0.4700462778       -0.0638242497       -0.3636140112
H            -0.4700462778        0.4361757503        0.8636140112
H            -0.4700462778        0.0638242497        0.3636140112
H            -0.4893378514        0.5266899882        0.2260073382
H            -0.4893378514       -0.0266899882       -0.2739926618
H             0.4893378514        0.4733100118        0.7739926618
H             0.4893378514        0.0266899882        0.2739926618
H             0.3343170010        0.4764845438        0.1825480124
H             0.3343170010        0.0235154562       -0.3174519876
H            -0.3343170010        0.5235154562        0.8174519876
H            -0.3343170010       -0.0235154562        0.3174519876
H            -0.1778783634        0.8179479820        0.1778291479
H            -0.1778783634       -0.3179479820       -0.3221708521
H             0.1778783634        0.1820520180        0.8221708521
H             0.1778783634        0.3179479820        0.3221708521
H            -0.2000606841        0.7534340803        0.0516333832
H            -0.2000606841       -0.2534340803       -0.4483666168
H             0.2000606841        0.2465659197        0.9483666168
H             0.2000606841        0.2534340803        0.4483666168
H             0.0107530833        0.6301782702        0.0011829553
H             0.0107530833       -0.1301782702       -0.4988170447
H            -0.0107530833        0.3698217298        0.9988170447
H            -0.0107530833        0.1301782702        0.4988170447
H             0.2412852066        0.5725798906        0.0767080670
H             0.2412852066       -0.0725798906       -0.4232919330
H            -0.2412852066        0.4274201094        0.9232919330
H            -0.2412852066        0.0725798906        0.4232919330



data_34_photodimer_d1.347_E11.707
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 28.472078120247652
_cell_length_b 8.4630860312764593
_cell_length_c 16.178255595488825
_cell_angle_alpha 89.999104271034824
_cell_angle_beta 103.6397505580815
_cell_angle_gamma 90.000001215813668

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.1754513421        0.4219750822        0.3609486939
C             0.1754505912       -0.4219689644       -0.1390550296
C            -0.1754513421       -0.4219750822        0.6390513061
C             0.3245506567        0.9219682007        0.1390556560
C             0.6754500778        0.9219743215        0.3609480852
C             0.6754493433        0.0780317993       -0.1390556560
C             0.3245499222        0.0780256785        0.6390519148
C            -0.1754505912        0.4219689644        0.1390550296
C             0.1963231961        0.3780397662        0.4446786079
C             0.1963244331       -0.3780468106       -0.0553153176
C            -0.1963231961       -0.3780397662        0.5553213921
C             0.3036765699        0.8780463301        0.0553159825
C             0.6963221750        0.8780392709        0.4446779755
C             0.6963234301        0.1219536699       -0.0553159825
C             0.3036778250        0.1219607291        0.5553220245
C            -0.1963244331        0.3780468106        0.0553153176
C             0.2080288276        0.4925275888        0.5080072037
C             0.2080279631       -0.4925185542        0.0080025458
C            -0.2080288276       -0.4925275888        0.4919927963
C             0.2919730251        0.9925179372       -0.0080019638
C             0.7080278226        0.9925269052        0.5080066356
C             0.7080269749        0.0074820628        0.0080019638
C             0.2919721774        0.0074730948        0.4919933644
C            -0.2080279631        0.4925185542       -0.0080025458
C             0.1985867412       -0.3489964925        0.4871743734
C             0.1985875818        0.3489914326       -0.0128211971
C            -0.1985867412        0.3489964925        0.5128256266
C             0.3014136473        0.1510078253        0.0128216537
C             0.6985855016        0.1510027262        0.4871739396
C             0.6985863527        0.8489921747       -0.0128216537
C             0.3014144984        0.8489972738        0.5128260604
C            -0.1985875818       -0.3489914326        0.0128211971
C             0.0501804481        0.4962958537        0.3429064326
C             0.0501797663       -0.4962899584       -0.1570971510
C            -0.0501804481       -0.4962958537        0.6570935674
C             0.4498217244        0.9962916665        0.1570973234
C             0.5501789703        0.9962975835        0.3429063168
C             0.5501782756        0.0037083335       -0.1570973234
C             0.4498210297        0.0037024165        0.6570936832
C            -0.0501797663        0.4962899584        0.1570971510
C             0.0425389031        0.4606517878        0.4227587852
C             0.0425397161       -0.4606587491       -0.0772354744
C            -0.0425389031       -0.4606517878        0.5772412148
C             0.4574610997        0.9606599908        0.0772352040
C             0.5425381054        0.9606530986        0.4227590606
C             0.5425389003        0.0393400092       -0.0772352040
C             0.4574618946        0.0393469014        0.5772409394
C            -0.0425397161        0.4606587491        0.0772354744
C             0.0555760923       -0.4297070930        0.4882463542
C             0.0555750488        0.4297155066       -0.0117582136
C            -0.0555760923        0.4297070930        0.5117536458
C             0.4444253841        0.0702856029        0.0117579173
C             0.5555756461        0.0702939587        0.4882466091
C             0.5555746159        0.9297143971       -0.0117579173
C             0.4444243539        0.9297060413        0.5117533909
C            -0.0555750488       -0.4297155066        0.0117582136
C             0.0757353468       -0.2851410195        0.4738188430
C             0.0757360030        0.2851357064       -0.0261769613
C            -0.0757353468        0.2851410195        0.5261811570
C             0.4242643077        0.2148650926        0.0261768491
C             0.5757350163        0.2148597703        0.4738189686
C             0.5757356923        0.7851349074       -0.0261768491
C             0.4242649837        0.7851402297        0.5261810314
C            -0.0757360030       -0.2851357064        0.0261769613
C             0.1414507449       -0.3650194462        0.2496425742
C             0.1414506905        0.3650209555       -0.2503581445
C            -0.1414507449        0.3650194462        0.7503574258
C             0.3585504151        0.1349790137        0.2503585067
C             0.6414496429        0.1349805228        0.2496422387
C             0.6414495849        0.8650209863       -0.2503585067
C             0.3585503571        0.8650194772        0.7503577613
C            -0.1414506905       -0.3650209555        0.2503581445
C             0.0845084118       -0.3265750574        0.2456286323
C             0.0845080376        0.3265769670       -0.2543723762
C            -0.0845084118        0.3265750574        0.7543713677
C             0.4154934258        0.1734242777        0.2543728940
C             0.5845069440        0.1734261397        0.2456281189
C             0.5845065742        0.8265757223       -0.2543728940
C             0.4154930560        0.8265738603        0.7543718811
C            -0.0845080376       -0.3265769670        0.2543723762
C             0.1660658791       -0.4197230314        0.3394123119
C             0.1660663478        0.4197147608       -0.1605847379
C            -0.1660658791        0.4197230314        0.6605876881
C             0.3339348926        0.0802844986        0.1605852243
C             0.6660646272        0.0802762351        0.3394118460
C             0.6660651074        0.9197155014       -0.1605852243
C             0.3339353728        0.9197237649        0.6605881540
C            -0.1660663478       -0.4197147608        0.1605847379
C             0.1777071656       -0.3047516654        0.4036320057
C             0.1777060217        0.3047559862       -0.0963731276
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H             0.0150075242       -0.0751608065       -0.4435292447
H            -0.0150078097       -0.0751605584        0.9435282022
H             0.4849932678        0.5751623812        0.4435295623
H             0.5150070502        0.5751621582        0.0564715038
H             0.5150067322        0.4248376188       -0.4435295623
H             0.4849929498        0.4248378418        0.9435284962
H            -0.0150075242        0.0751608065        0.4435292447
H             0.0389981712        0.2804335190        0.1682264770
H             0.0389981942       -0.2804352636       -0.3317732548
H            -0.0389981712       -0.2804335190        0.8317735230
H             0.4610040647        0.7804361245        0.3317727277
H             0.5389959388        0.7804343520        0.1682270417
H             0.5389959353        0.2195638755       -0.3317727277
H             0.4610040612        0.2195656480        0.8317729583
H            -0.0389981942        0.2804352636        0.3317732548
H             0.0815222639        0.2051294871        0.3137678877
H             0.0815220392       -0.2051268125       -0.1862332159
H            -0.0815222639       -0.2051294871        0.6862321123
H             0.4184794689        0.7051277716        0.1862329004
H             0.5815207605        0.7051303979        0.3137682230
H             0.5815205311        0.2948722284       -0.1862329004
H             0.4184792395        0.2948696021        0.6862317770
H            -0.0815220392        0.2051268125        0.1862332159



data_35_photodimer_d1.322_E12.467
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 8.2181760772327763
_cell_length_b 16.882891528999998
_cell_length_c 16.155186023990971
_cell_angle_alpha 90.
_cell_angle_beta 59.399264927656787
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.0411513536        0.5587052374        0.3689122577
C            -0.0411513536       -0.0587052374       -0.1310877423
C             0.0411513536        0.4412947626        0.6310877423
C             0.0411513536        0.0587052374        0.1310877423
C            -0.0693390829        0.4816655765        0.4052720532
C            -0.0693390829        0.0183344235       -0.0947279468
C             0.0693390829        0.5183344235        0.5947279468
C             0.0693390829       -0.0183344235        0.0947279468
C            -0.2195832393        0.4367108865        0.4142091463
C            -0.2195832393        0.0632891135       -0.0857908537
C             0.2195832393        0.5632891135        0.5857908537
C             0.2195832393       -0.0632891135        0.0857908537
C            -0.3423762881        0.4695650164        0.3879834428
C            -0.3423762881        0.0304349836       -0.1120165572
C             0.3423762881        0.5304349836        0.6120165572
C             0.3423762881       -0.0304349836        0.1120165572
C             0.1634328947        0.5462964995        0.1034351420
C             0.1634328947       -0.0462964995       -0.3965648580
C            -0.1634328947        0.4537035005        0.8965648580
C            -0.1634328947        0.0462964995        0.3965648580
C             0.1943493256        0.4683390039        0.0706438582
C             0.1943493256        0.0316609961       -0.4293561418
C            -0.1943493256        0.5316609961        0.9293561418
C            -0.1943493256       -0.0316609961        0.4293561418
C             0.0434621367        0.4232705471        0.0808094825
C             0.0434621367        0.0767294529       -0.4191905175
C            -0.0434621367        0.5767294529        0.9191905175
C            -0.0434621367       -0.0767294529        0.4191905175
C            -0.1376555404        0.4558296742        0.1248951216
C            -0.1376555404        0.0441703258       -0.3751048784
C             0.1376555404        0.5441703258        0.8751048784
C             0.1376555404       -0.0441703258        0.3751048784
C            -0.1323854937        0.6733701763        0.2947873019
C            -0.1323854937       -0.1733701763       -0.2052126981
C             0.1323854937        0.3266298237        0.7052126981
C             0.1323854937        0.1733701763        0.2052126981
C            -0.0532230346        0.6641856129        0.1800193897
C            -0.0532230346       -0.1641856129       -0.3199806103
C             0.0532230346        0.3358143871        0.8199806103
C             0.0532230346        0.1641856129        0.3199806103
C            -0.1604156642        0.5913682803        0.3400862488
C            -0.1604156642       -0.0913682803       -0.1599137512
C             0.1604156642        0.4086317197        0.6599137512
C             0.1604156642        0.0913682803        0.1599137512
C            -0.3133702590        0.5460164035        0.3508633528
C            -0.3133702590       -0.0460164035       -0.1491366472
C             0.3133702590        0.4539835965        0.6491366472
C             0.3133702590        0.0460164035        0.1491366472
C            -0.0164522978        0.5795026687        0.1460326591
C            -0.0164522978       -0.0795026687       -0.3539673409
C             0.0164522978        0.4204973313        0.8539673409
C             0.0164522978        0.0795026687        0.3539673409
C            -0.3257073235        0.7130993945        0.3420116980
C            -0.3257073235       -0.2130993945       -0.1579883020
C             0.3257073235        0.2869006055        0.6579883020
C             0.3257073235        0.2130993945        0.1579883020
C             0.0123062482        0.7227630562        0.3049211678
C             0.0123062482       -0.2227630562       -0.1950788322
C            -0.0123062482        0.2772369438        0.6950788322
C            -0.0123062482        0.2227630562        0.1950788322
H             0.0764225783        0.5931110686        0.3626311276
H             0.0764225783       -0.0931110686       -0.1373688724
H            -0.0764225783        0.4068889314        0.6373688724
H            -0.0764225783        0.0931110686        0.1373688724
H             0.0267598095        0.4572058792        0.4264596980
H             0.0267598095        0.0427941208       -0.0735403020
H            -0.0267598095        0.5427941208        0.5735403020
H            -0.0267598095       -0.0427941208        0.0735403020
H            -0.2440378901        0.3768833117        0.4431744632
H            -0.2440378901        0.1231166883       -0.0568255368
H             0.2440378901        0.6231166883        0.5568255368
H             0.2440378901       -0.1231166883        0.0568255368
H            -0.4626100118        0.4356108033        0.3964466761
H            -0.4626100118        0.0643891967       -0.1035533239
H             0.4626100118        0.5643891967        0.6035533239
H             0.4626100118       -0.0643891967        0.1035533239
H             0.2805174740        0.5822410463        0.0954423507
H             0.2805174740       -0.0822410463       -0.4045576493
H            -0.2805174740        0.4177589537        0.9045576493
H            -0.2805174740        0.0822410463        0.4045576493
H             0.3356271431        0.4429382640        0.0366875864
H             0.3356271431        0.0570617360       -0.4633124136
H            -0.3356271431        0.5570617360        0.9633124136
H            -0.3356271431       -0.0570617360        0.4633124136
H             0.0673318257        0.3628884697        0.0534922885
H             0.0673318257        0.1371115303       -0.4465077115
H            -0.0673318257        0.6371115303        0.9465077115
H            -0.0673318257       -0.1371115303        0.4465077115
H            -0.2542628907        0.4194403847        0.1335897526
H            -0.2542628907        0.0805596153       -0.3664102474
H             0.2542628907        0.5805596153        0.8664102474
H             0.2542628907       -0.0805596153        0.3664102474
H             0.0812429493        0.6965389097        0.1444926814
H             0.0812429493       -0.1965389097       -0.3555073186
H            -0.0812429493        0.3034610903        0.8555073186
H            -0.0812429493        0.1965389097        0.3555073186
H             0.1506599812        0.6936373645        0.2699934118
H             0.1506599812       -0.1936373645       -0.2300065882
H            -0.1506599812        0.3063626355        0.7300065882
H            -0.1506599812        0.1936373645        0.2300065882
H             0.0331278874        0.7807382209        0.2703452344
H             0.0331278874       -0.2807382209       -0.2296547656
H            -0.0331278874        0.2192617791        0.7296547656
H            -0.0331278874        0.2807382209        0.2296547656
H            -0.0326931492        0.7324268859        0.3807500766
H            -0.0326931492       -0.2324268859       -0.1192499234
H             0.0326931492        0.2675731141        0.6192499234
H             0.0326931492        0.2324268859        0.1192499234
C            -0.4431324167        0.5825673615        0.3213523205
C            -0.4431324167       -0.0825673615       -0.1786476795
C             0.4431324167        0.4174326385        0.6786476795
C             0.4431324167        0.0825673615        0.1786476795
C            -0.3637945624        0.5732884478        0.2063822502
C            -0.3637945624       -0.0732884478       -0.2936177498
C             0.3637945624        0.4267115522        0.7936177498
C             0.3637945624        0.0732884478        0.2936177498
C            -0.3358948454        0.6551096834        0.1607504432
C            -0.3358948454       -0.1551096834       -0.3392495568
C             0.3358948454        0.3448903166        0.8392495568
C             0.3358948454        0.1551096834        0.3392495568
C            -0.4534750517        0.6870072526        0.1304620318
C            -0.4534750517       -0.1870072526       -0.3695379682
C             0.4534750517        0.3129927474        0.8695379682
C             0.4534750517        0.1870072526        0.3695379682
C            -0.4223519736        0.7629025019        0.0908840096
C            -0.4223519736       -0.2629025019       -0.4091159904
C             0.4223519736        0.2370974981        0.9091159904
C             0.4223519736        0.2629025019        0.4091159904
C            -0.2717940335        0.8079801679        0.0812659500
C            -0.2717940335       -0.3079801679       -0.4187340500
C             0.2717940335        0.1920198321        0.9187340500
C             0.2717940335        0.3079801679        0.4187340500
C            -0.1522277933        0.7763189344        0.1105567313
C            -0.1522277933       -0.2763189344       -0.3894432687
C             0.1522277933        0.2236810656        0.8894432687
C             0.1522277933        0.2763189344        0.3894432687
C            -0.1826303534        0.7004839818        0.1497373872
C            -0.1826303534       -0.2004839818       -0.3502626128
C             0.1826303534        0.2995160182        0.8502626128
C             0.1826303534        0.2004839818        0.3502626128
C            -0.3549094909        0.7923112762        0.3700060004
C            -0.3549094909       -0.2923112762       -0.1299939996
C             0.3549094909        0.2076887238        0.6299939996
C             0.3549094909        0.2923112762        0.1299939996
C             0.4647251366        0.8253158943        0.4126171171
C             0.4647251366       -0.3253158943       -0.0873828829
C            -0.4647251366        0.1746841057        0.5873828829
C            -0.4647251366        0.3253158943        0.0873828829
C             0.3110551563        0.7793322576        0.4282252125
C             0.3110551563       -0.2793322576       -0.0717747875
C            -0.3110551563        0.2206677424        0.5717747875
C            -0.3110551563        0.2793322576        0.0717747875
C             0.3400640549        0.7003720376        0.3989523376
C             0.3400640549       -0.2003720376       -0.1010476624
C            -0.3400640549        0.2996279624        0.6010476624
C            -0.3400640549        0.2003720376        0.1010476624
C            -0.4797065021        0.6672275544        0.3551628158
C            -0.4797065021       -0.1672275544       -0.1448371842
C             0.4797065021        0.3327724456        0.6448371842
C             0.4797065021        0.1672275544        0.1448371842
H             0.4224457956        0.5501937643        0.3569842109
H             0.4224457956       -0.0501937643       -0.1430157891
H            -0.4224457956        0.4498062357        0.6430157891
H            -0.4224457956        0.0501937643        0.1430157891
H             0.2208458589        0.6638748785        0.4106725775
H             0.2208458589       -0.1638748785       -0.0893274225
H            -0.2208458589        0.3361251215        0.5893274225
H            -0.2208458589        0.1638748785        0.0893274225
H             0.1694997183        0.8044364649        0.4631019593
H             0.1694997183       -0.3044364649       -0.0368980407
H            -0.1694997183        0.1955635351        0.5368980407
H            -0.1694997183        0.3044364649        0.0368980407
H             0.4439111310        0.8872036875        0.4341789150
H             0.4439111310       -0.3872036875       -0.0658210850
H            -0.4439111310        0.1127963125        0.5658210850
H            -0.4439111310        0.3872036875        0.0658210850
H            -0.2370861284        0.8292177623        0.3587333042
H            -0.2370861284       -0.3292177623       -0.1412666958
H             0.2370861284        0.1707822377        0.6412666958
H             0.2370861284        0.3292177623        0.1412666958
C            -0.1694740456        0.5338690622        0.1575544308
C            -0.1694740456       -0.0338690622       -0.3424455692
C             0.1694740456        0.4661309378        0.8424455692
C             0.1694740456        0.0338690622        0.3424455692
C             0.4903017893        0.5237169366        0.1976266279
C             0.4903017893       -0.0237169366       -0.3023733721
C            -0.4903017893        0.4762830634        0.8023733721
C            -0.4903017893        0.0237169366        0.3023733721
H             0.3520556154        0.5529136290        0.2328979986
H             0.3520556154       -0.0529136290       -0.2671020014
H            -0.3520556154        0.4470863710        0.7671020014
H            -0.3520556154        0.0529136290        0.2671020014
H             0.4705468492        0.4659267106        0.2324900927
H             0.4705468492        0.0340732894       -0.2675099073
H            -0.4705468492        0.5340732894        0.7675099073
H            -0.4705468492       -0.0340732894        0.2675099073
H            -0.4664309953        0.5135425268        0.1221850428
H            -0.4664309953       -0.0135425268       -0.3778149572
H             0.4664309953        0.4864574732        0.8778149572
H             0.4664309953        0.0135425268        0.3778149572
H            -0.0336178294        0.8108022634        0.1032339453
H            -0.0336178294       -0.3108022634       -0.3967660547
H             0.0336178294        0.1891977366        0.8967660547
H             0.0336178294        0.3108022634        0.3967660547
H            -0.2453759719        0.8668937999        0.0494937715
H            -0.2453759719       -0.3668937999       -0.4505062285
H             0.2453759719        0.1331062001        0.9505062285
H             0.2453759719        0.3668937999        0.4505062285
H             0.4854665116        0.7860197540        0.0665232847
H             0.4854665116       -0.2860197540       -0.4334767153
H            -0.4854665116        0.2139802460        0.9334767153
H            -0.4854665116        0.2860197540        0.4334767153
H             0.4284386800        0.6526416427        0.1373318410
H             0.4284386800       -0.1526416427       -0.3626681590
H            -0.4284386800        0.3473583573        0.8626681590
H            -0.4284386800        0.1526416427        0.3626681590



data_36_photodimer_d1.325_E13.356
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.8500053331687809
_cell_length_b 17.372637337
_cell_length_c 16.245399478743256
_cell_angle_alpha 90.
_cell_angle_beta 60.353631984094655
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.1466943818        0.7958059035        0.6167049028
C            -0.1466943818       -0.2958059035        0.1167049028
C             0.1466943818        0.2041940965        0.3832950972
C             0.1466943818        0.2958059035       -0.1167049028
C            -0.0435653436        0.8153976257        0.5209545520
C            -0.0435653436       -0.3153976257        0.0209545520
C             0.0435653436        0.1846023743        0.4790454480
C             0.0435653436        0.3153976257       -0.0209545520
C             0.0481797805        0.7583002842        0.4529707394
C             0.0481797805       -0.2583002842       -0.0470292606
C            -0.0481797805        0.2416997158        0.5470292606
C            -0.0481797805        0.2583002842        0.0470292606
C             0.0405089394        0.6820530848        0.4815034627
C             0.0405089394       -0.1820530848       -0.0184965373
C            -0.0405089394        0.3179469152        0.5184965373
C            -0.0405089394        0.1820530848        0.0184965373
C             0.1917465521        0.7581873456        0.7099972024
C             0.1917465521       -0.2581873456        0.2099972024
C            -0.1917465521        0.2418126544        0.2900027976
C            -0.1917465521        0.2581873456       -0.2099972024
C             0.3869489138        0.7703008996        0.6413490164
C             0.3869489138       -0.2703008996        0.1413490164
C            -0.3869489138        0.2296991004        0.3586509836
C            -0.3869489138        0.2703008996       -0.1413490164
C             0.4877286984        0.7130663117        0.5747998501
C             0.4877286984       -0.2130663117        0.0747998501
C            -0.4877286984        0.2869336883        0.4252001499
C            -0.4877286984        0.2130663117       -0.0747998501
C             0.3924546286        0.6447062387        0.5764438000
C             0.3924546286       -0.1447062387        0.0764438000
C            -0.3924546286        0.3552937613        0.4235562000
C            -0.3924546286        0.1447062387       -0.0764438000
C            -0.2691808471        0.6945651329        0.7492017287
C            -0.2691808471       -0.1945651329        0.2492017287
C             0.2691808471        0.3054348671        0.2507982713
C             0.2691808471        0.1945651329       -0.2492017287
C            -0.1144435948        0.6753666927        0.7856768890
C            -0.1144435948       -0.1753666927        0.2856768890
C             0.1144435948        0.3246333073        0.2143231110
C             0.1144435948        0.1753666927       -0.2856768890
C            -0.1568379727        0.7197626415        0.6458268202
C            -0.1568379727       -0.2197626415        0.1458268202
C             0.1568379727        0.2802373585        0.3541731798
C             0.1568379727        0.2197626415       -0.1458268202
C            -0.0585453395        0.6625387082        0.5771660673
C            -0.0585453395       -0.1625387082        0.0771660673
C             0.0585453395        0.3374612918        0.4228339327
C             0.0585453395        0.1625387082       -0.0771660673
C             0.0959469309        0.6901421920        0.7119114583
C             0.0959469309       -0.1901421920        0.2119114583
C            -0.0959469309        0.3098578080        0.2880885417
C            -0.0959469309        0.1901421920       -0.2119114583
C            -0.3823717700        0.6218708710        0.7525577446
C            -0.3823717700       -0.1218708710        0.2525577446
C             0.3823717700        0.3781291290        0.2474422554
C             0.3823717700        0.1218708710       -0.2525577446
C            -0.4040971823        0.7579179501        0.8140924426
C            -0.4040971823       -0.2579179501        0.3140924426
C             0.4040971823        0.2420820499        0.1859075574
C             0.4040971823        0.2579179501       -0.3140924426
H            -0.2198752742        0.8410696712        0.6685252376
H            -0.2198752742       -0.3410696712        0.1685252376
H             0.2198752742        0.1589303288        0.3314747624
H             0.2198752742        0.3410696712       -0.1685252376
H            -0.0368974726        0.8752372359        0.4998554825
H            -0.0368974726       -0.3752372359       -0.0001445175
H             0.0368974726        0.1247627641        0.5001445175
H             0.0368974726        0.3752372359        0.0001445175
H             0.1257058344        0.7729289141        0.3781109951
H             0.1257058344       -0.2729289141       -0.1218890049
H            -0.1257058344        0.2270710859        0.6218890049
H            -0.1257058344        0.2729289141        0.1218890049
H             0.1125557346        0.6371729498        0.4284402871
H             0.1125557346       -0.1371729498       -0.0715597129
H            -0.1125557346        0.3628270502        0.5715597129
H            -0.1125557346        0.1371729498        0.0715597129
H             0.1122342840        0.8023672442        0.7629013770
H             0.1122342840       -0.3023672442        0.2629013770
H            -0.1122342840        0.1976327558        0.2370986230
H            -0.1122342840        0.3023672442       -0.2629013770
H             0.4595368427        0.8239456740        0.6404584092
H             0.4595368427       -0.3239456740        0.1404584092
H            -0.4595368427        0.1760543260        0.3595415908
H            -0.4595368427        0.3239456740       -0.1404584092
H            -0.3585221008        0.7210232003        0.5222473979
H            -0.3585221008       -0.2210232003        0.0222473979
H             0.3585221008        0.2789767997        0.4777526021
H             0.3585221008        0.2210232003       -0.0222473979
H             0.4738881478        0.6006909352        0.5239956794
H             0.4738881478       -0.1006909352        0.0239956794
H            -0.4738881478        0.3993090648        0.4760043206
H            -0.4738881478        0.1006909352       -0.0239956794
H            -0.1542979702        0.7143564763        0.8455678096
H            -0.1542979702       -0.2143564763        0.3455678096
H             0.1542979702        0.2856435237        0.1544321904
H             0.1542979702        0.2143564763       -0.3455678096
H            -0.3181196629        0.8084923925        0.8118358689
H            -0.3181196629       -0.3084923925        0.3118358689
H             0.3181196629        0.1915076075        0.1881641311
H             0.3181196629        0.3084923925       -0.3118358689
H            -0.4831258876        0.7387169574        0.8880030793
H            -0.4831258876       -0.2387169574        0.3880030793
H             0.4831258876        0.2612830426        0.1119969207
H             0.4831258876        0.2387169574       -0.3880030793
H             0.4881630696        0.7757565402        0.7935227819
H             0.4881630696       -0.2757565402        0.2935227819
H            -0.4881630696        0.2242434598        0.2064772181
H            -0.4881630696        0.2757565402       -0.2935227819
C            -0.0715687367        0.5807713333        0.6105534969
C            -0.0715687367       -0.0807713333        0.1105534969
C             0.0715687367        0.4192286667        0.3894465031
C             0.0715687367        0.0807713333       -0.1105534969
C             0.0808280546        0.5605923508        0.6486234228
C             0.0808280546       -0.0605923508        0.1486234228
C            -0.0808280546        0.4394076492        0.3513765772
C            -0.0808280546        0.0605923508       -0.1486234228
C            -0.0343487182        0.5360405262        0.7523864379
C            -0.0343487182       -0.0360405262        0.2523864379
C             0.0343487182        0.4639594738        0.2476135621
C             0.0343487182        0.0360405262       -0.2523864379
C            -0.0505045029        0.4600473517        0.7829425833
C            -0.0505045029        0.0399526483        0.2829425833
C             0.0505045029        0.5399526483        0.2170574167
C             0.0505045029       -0.0399526483       -0.2829425833
C            -0.1609009246        0.4414287430        0.8789472155
C            -0.1609009246        0.0585712570        0.3789472155
C             0.1609009246        0.5585712570        0.1210527845
C             0.1609009246       -0.0585712570       -0.3789472155
C            -0.2571864767        0.4990398042        0.9456661794
C            -0.2571864767        0.0009601958        0.4456661794
C             0.2571864767        0.5009601958        0.0543338206
C             0.2571864767       -0.0009601958       -0.4456661794
C            -0.2431703150        0.5751474369        0.9156998178
C            -0.2431703150       -0.0751474369        0.4156998178
C             0.2431703150        0.4248525631        0.0843001822
C             0.2431703150        0.0751474369       -0.4156998178
C            -0.1322381613        0.5938464815        0.8200771843
C            -0.1322381613       -0.0938464815        0.3200771843
C             0.1322381613        0.4061535185        0.1799228157
C             0.1322381613        0.0938464815       -0.3200771843
C             0.4229124863        0.6086981252        0.8208239639
C             0.4229124863       -0.1086981252        0.3208239639
C            -0.4229124863        0.3913018748        0.1791760361
C            -0.4229124863        0.1086981252       -0.3208239639
C             0.3261582518        0.5416675371        0.8195100378
C             0.3261582518       -0.0416675371        0.3195100378
C            -0.3261582518        0.4583324629        0.1804899622
C            -0.3261582518        0.0416675371       -0.3195100378
C             0.4255644037        0.4865359896        0.7497811670
C             0.4255644037        0.0134640104        0.2497811670
C            -0.4255644037        0.5134640104        0.2502188330
C            -0.4255644037       -0.0134640104       -0.2497811670
C            -0.3788392875        0.4986008293        0.6820499338
C            -0.3788392875        0.0013991707        0.1820499338
C             0.3788392875        0.5013991707        0.3179500662
C             0.3788392875       -0.0013991707       -0.1820499338
C            -0.2822847737        0.5655169374        0.6830339420
C            -0.2822847737       -0.0655169374        0.1830339420
C             0.2822847737        0.4344830626        0.3169660580
C             0.2822847737        0.0655169374       -0.1830339420
H            -0.0293880761        0.5422609691        0.5500441999
H            -0.0293880761       -0.0422609691        0.0500441999
H             0.0293880761        0.4577390309        0.4499558001
H             0.0293880761        0.0422609691       -0.0500441999
H            -0.3003413407        0.4555782235        0.6273064538
H            -0.3003413407        0.0444217765        0.1273064538
H             0.3003413407        0.5444217765        0.3726935462
H             0.3003413407       -0.0444217765       -0.1273064538
H             0.3504522197        0.4347269106        0.7473772673
H             0.3504522197        0.0652730894        0.2473772673
H            -0.3504522197        0.5652730894        0.2526227327
H            -0.3504522197       -0.0652730894       -0.2473772673
H             0.1729093299        0.5328765542        0.8722599050
H             0.1729093299       -0.0328765542        0.3722599050
H            -0.1729093299        0.4671234458        0.1277400950
H            -0.1729093299        0.0328765542       -0.3722599050
H             0.3443890149        0.6507490532        0.8763874247
H             0.3443890149       -0.1507490532        0.3763874247
H            -0.3443890149        0.3492509468        0.1236125753
H            -0.3443890149        0.1507490532       -0.3763874247
C             0.1964701105        0.6326627981        0.6441235321
C             0.1964701105       -0.1326627981        0.1441235321
C            -0.1964701105        0.3673372019        0.3558764679
C            -0.1964701105        0.1326627981       -0.1441235321
C             0.2139149008        0.4963196647        0.5852858816
C             0.2139149008        0.0036803353        0.0852858816
C            -0.2139149008        0.5036803353        0.4147141184
C            -0.2139149008       -0.0036803353       -0.0852858816
H             0.1285273936        0.4454187932        0.5881633827
H             0.1285273936        0.0545812068        0.0881633827
H            -0.1285273936        0.5545812068        0.4118366173
H            -0.1285273936       -0.0545812068       -0.0881633827
H             0.2940215163        0.5146754312        0.5111022728
H             0.2940215163       -0.0146754312        0.0111022728
H            -0.2940215163        0.4853245688        0.4888977272
H            -0.2940215163        0.0146754312       -0.0111022728
H             0.3210054615        0.4794054176        0.6066856261
H             0.3210054615        0.0205945824        0.1066856261
H            -0.3210054615        0.5205945824        0.3933143739
H            -0.3210054615       -0.0205945824       -0.1066856261
H            -0.3201948390        0.6206444200        0.9670795538
H            -0.3201948390       -0.1206444200        0.4670795538
H             0.3201948390        0.3793555800        0.0329204462
H             0.3201948390        0.1206444200       -0.4670795538
H            -0.3440852885        0.4848972947        0.0204963359
H            -0.3440852885        0.0151027053       -0.4795036641
H             0.3440852885        0.5151027053        0.9795036641
H             0.3440852885       -0.0151027053        0.4795036641
H            -0.1713544238        0.3817586662        0.9011489262
H            -0.1713544238        0.1182413338        0.4011489262
H             0.1713544238        0.6182413338        0.0988510738
H             0.1713544238       -0.1182413338       -0.4011489262
H             0.0236589145        0.4141959501        0.7319027172
H             0.0236589145        0.0858040499        0.2319027172
H            -0.0236589145        0.5858040499        0.2680972828
H            -0.0236589145       -0.0858040499       -0.2319027172



data_37_photodimer_d1.349_E13.716
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 11.029777987275585
_cell_length_b 12.552820376157914
_cell_length_c 14.732841522859738
_cell_angle_alpha 89.999692559970043
_cell_angle_beta 112.02063984019418
_cell_angle_gamma 90.000567410748744

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2752191313       -0.0271666162        0.2251892313
C             0.2247756888        0.5271622497       -0.2748093971
C             0.2247808138        0.4728323055        0.2251892317
C            -0.2752242770        0.0271640873       -0.2748090228
C            -0.1907622029        0.0157123798        0.1842653913
C             0.3092416112        0.4842917550       -0.3157355781
C             0.3092383966        0.5157148282        0.1842645596
C            -0.1907579416       -0.0157102706       -0.3157360486
C            -0.1909434243        0.1247207399        0.1672269317
C             0.3090518466        0.3752728858       -0.3327722788
C             0.3090567223        0.6247192273        0.1672269452
C            -0.1909481943       -0.1247245790       -0.3327718534
C            -0.2784672883        0.1901511968        0.1891761386
C             0.2215370996        0.3098527665       -0.3108249357
C             0.2215327856        0.6901532155        0.1891755371
C            -0.2784625588       -0.1901484244       -0.3108253764
C            -0.1325000674        0.0588989387        0.4797629796
C             0.3674936291        0.4411006860       -0.0202389880
C             0.3675011480        0.5588965345        0.4797633909
C            -0.1325054724       -0.0588973148       -0.0202386134
C            -0.0231397522        0.1244522916        0.5015395701
C             0.4768651894        0.3755475724        0.0015408956
C             0.4768596144        0.6244562561        0.5015386687
C            -0.0231349813       -0.1244542494        0.0015403421
C            -0.0402191731        0.2334526570        0.4846375240
C             0.4597750840        0.2665455183       -0.0153644018
C             0.4597828065        0.7334493906        0.4846382810
C            -0.0402236706       -0.2334515280       -0.0153640224
C            -0.1657674371        0.2762352368        0.4439246277
C             0.3342383289        0.2237650669       -0.0560735773
C             0.3342320123        0.7762384921        0.4439238902
C            -0.1657616031       -0.2762361382       -0.0560739479
C            -0.4471586252       -0.0026404239        0.3017801345
C             0.0528405946        0.5026390949       -0.1982200006
C             0.0528413227        0.4973597223        0.3017798268
C            -0.4471593235        0.0026398379       -0.1982199718
C            -0.3790079404        0.0333599056        0.4167932601
C             0.1209908099        0.4666396360       -0.0832068404
C             0.1209923024        0.5333593422        0.4167936067
C            -0.3790088540       -0.0333595154       -0.0832064498
C            -0.3607867224        0.0380004916        0.2493544486
C             0.1392171506        0.4620044326       -0.2506464101
C             0.1392128882        0.5380026976        0.2493539701
C            -0.3607832054       -0.0379970155       -0.2506465533
C            -0.3636375821        0.1477004932        0.2297076811
C             0.1363606797        0.3522961538       -0.2702921796
C             0.1363621106        0.6476990965        0.2297078865
C            -0.3636397511       -0.1477017340       -0.2702916419
C            -0.2583686090        0.1012363763        0.4394492794
C             0.2416352606        0.3987647087       -0.0605494771
C             0.2416297006        0.6012397813        0.4394482331
C            -0.2583654861       -0.1012367754       -0.0605499704
C             0.4177660149        0.0486362568        0.2525173353
C             0.9177679830        0.4513660991       -0.2474813719
C             0.9177660340        0.5486379525        0.2525167829
C             0.4177680291       -0.0486349082       -0.2474816184
C            -0.4572500746       -0.1241208211        0.2992430004
C             0.0427504086        0.6241203673       -0.2007573328
C             0.0427501245        0.3758795295        0.2992430883
C            -0.4572495268        0.1241209161       -0.2007572262
H            -0.2736762875       -0.1124661147        0.2381458767
H             0.2263237695        0.6124671276       -0.2618543584
H             0.2263237951        0.3875347588        0.2381452891
H            -0.2736759993        0.1124667922       -0.2618542952
H            -0.1251803149       -0.0364354397        0.1652060425
H             0.3748179836        0.5364336207       -0.3347937625
H             0.3748198741        0.4635647744        0.1652055105
H            -0.1251815316        0.0364342086       -0.3347935881
H            -0.1238476143        0.1589386821        0.1367126329
H             0.3761528744        0.3410607438       -0.3632878643
H             0.3761526439        0.6589395496        0.1367119573
H            -0.1238464980       -0.1589392652       -0.3632879625
H            -0.2804633950        0.2753591041        0.1746645693
H             0.2195361171        0.2246391836       -0.3253357455
H             0.2195364388        0.7753590901        0.1746641855
H            -0.2804638486       -0.2753600516       -0.3253356996
H            -0.1197907376       -0.0263030884        0.4942306538
H             0.3802090517        0.5263029893       -0.0057694971
H             0.3802091250        0.4736981258        0.4942303077
H            -0.1197908457        0.0263028236       -0.0057694518
H             0.0745916751        0.0903205363        0.5318552555
H             0.5745898175        0.4096786787        0.0318546000
H             0.5745928000        0.5903202797        0.5318554352
H             0.0745906697       -0.0903204299        0.0318547425
H             0.0443468847        0.2856981802        0.5035859965
H             0.5443479522        0.2143009389        0.0035862535
H             0.5443474508        0.7856990208        0.5035860385
H             0.0443486816       -0.2856988468        0.0035862886
H             0.3226676370       -0.1384673441        0.4310453308
H             0.8226674857        0.6384669892       -0.0689547045
H             0.8226674270        0.3615331720        0.4310452857
H             0.3226669401        0.1384659762       -0.0689549074
H            -0.3513870010       -0.0409344377        0.4586734800
H             0.1486128697        0.5409341639       -0.0413266513
H             0.1486127586        0.4590660884        0.4586730877
H            -0.3513870316        0.0409343925       -0.0413266105
H            -0.3610207798       -0.1612286219        0.3341383864
H             0.1389789200        0.6612278639       -0.1658618176
H             0.1389793438        0.3387718399        0.3341381582
H            -0.3610210645        0.1612284976       -0.1658619390
H            -0.0178476482        0.3475459990        0.3384425114
H             0.4821518548        0.1524546238       -0.1615574165
H             0.4821520499        0.8475456117        0.3384425258
H            -0.0178481934       -0.3475460778       -0.1615573445
H             0.4998286342       -0.1533045509        0.2236551109
H             0.9998285230        0.6533040769       -0.2763449208
H             0.9998285537        0.3466956589        0.2236549118
H             0.4998284467        0.1533045012       -0.2763450370
C             0.0384002498       -0.2845785926        0.2525040266
C             0.5384016138        0.7845799705       -0.2474952311
C             0.5384004353        0.2154203920        0.2525045685
C             0.0384016032        0.2845801748       -0.2474950139
C             0.0856041180       -0.2485861341        0.3675462474
C             0.5856048139        0.7485869076       -0.1324536129
C             0.5856040533        0.2514128807        0.3675462710
C             0.0856045630        0.2485869114       -0.1324537659
C             0.0001567520       -0.3000089854        0.4169698599
C             0.5001533762        0.8000066023       -0.0830297709
C             0.5001556731        0.1999931476        0.4169692673
C             0.0001524757        0.3000047416       -0.0830303222
C            -0.1013257097       -0.2469593201        0.4329052487
C             0.3986788943        0.7469610939       -0.0670957640
C             0.3986745995        0.2530377941        0.4329063828
C            -0.1013211306        0.2469621983       -0.0670952051
C            -0.1739622040       -0.2973804865        0.4803582572
C             0.3260339485        0.7973792434       -0.0196410478
C             0.3260377822        0.2026224035        0.4803568322
C            -0.1739661990        0.2973768553       -0.0196418594
C             0.3569896001        0.0992484492        0.5158110807
C             0.8569940976        0.4007525661        0.0158098269
C             0.8569889715        0.5992521521        0.5158096891
C             0.3569937353       -0.0992489777        0.0158090698
C             0.4570567647        0.0450682851        0.4991766181
C             0.9570517912        0.4549300582       -0.0008219003
C             0.9570565205        0.5450661601        0.4991777918
C             0.4570519948       -0.0450680674       -0.0008210420
C            -0.4751450695        0.0933552405        0.4473272446
C             0.0248569598        0.4066445029       -0.0526741186
C             0.0248553568        0.5933586110        0.4473257916
C            -0.4751425805       -0.0933570280       -0.0526747744
C             0.3004701410       -0.0045305823        0.2368171317
C             0.8004642057        0.5045268321       -0.2631857608
C             0.8004704570        0.4954684365        0.2368176525
C             0.3004650242        0.0045282215       -0.2631848522
C             0.1801704893        0.0457527743        0.1894543925
C             0.6801761711        0.4542521912       -0.3105423207
C             0.6801694067        0.5457547179        0.1894537291
C             0.1801752660       -0.0457493039       -0.3105427921
C             0.1753554682        0.1490659788        0.1538434862
C             0.6753498868        0.3509297582       -0.3461595777
C             0.6753554042        0.6490647475        0.1538442003
C             0.1753504227       -0.1490682349       -0.3461585575
C            -0.2080729535       -0.2966045655        0.1702810544
C             0.2919339220        0.7966080631       -0.3297156294
C             0.2919278868        0.2033937984        0.1702816847
C            -0.2080652236        0.2966089876       -0.3297151615
C            -0.0881877954       -0.3447428392        0.2220925239
C             0.4118066123        0.8447387764       -0.2779103790
C             0.4118116016        0.1552584347        0.2220919933
C            -0.0881943793        0.3447367933       -0.2779112658
H             0.0238465324       -0.2102722131        0.2106168461
H             0.5238464104        0.7102722556       -0.2893832233
H             0.5238465929        0.2897274862        0.2106169468
H             0.0238462953        0.2102718491       -0.2893833345
H            -0.2102639920       -0.2160454317        0.1423985800
H             0.2897359199        0.7160446358       -0.3576016960
H             0.2897364127        0.2839547121        0.1423987093
H            -0.2102640350        0.2160438826       -0.3576020054
H             0.0821071545        0.1877048272        0.1138608210
H             0.5821090987        0.3122958257       -0.3861383280
H             0.5821062888        0.6877054483        0.1138606700
H             0.0821084501       -0.1877040140       -0.3861383467
H             0.0900979845        0.0034748988        0.1798870104
H             0.5900968683        0.4965248539       -0.3201133482
H             0.5900974022        0.5034749718        0.1798871526
H             0.0900967695       -0.0034746105       -0.3201129275
H             0.3020273167       -0.0859721171        0.2623800972
H             0.8020271808        0.5859733342       -0.2376196769
H             0.8020270023        0.4140285065        0.2623797996
H             0.3020273809        0.0859731494       -0.2376194936
C            -0.2754060968        0.2109283007        0.4198555811
C             0.2245907093        0.2890715761       -0.0801454850
C             0.2245934355        0.7109256261        0.4198557279
C            -0.2754092587       -0.2109261613       -0.0801452790
C             0.0778281470       -0.1271194807        0.3700520661
C             0.5778277632        0.6271200145       -0.1299475526
C             0.5778282630        0.3728799431        0.3700523519
C             0.0778275615        0.1271198561       -0.1299474630
H            -0.0221018662       -0.0989173142        0.3308635610
H             0.4778984433        0.5989178909       -0.1691361877
H             0.4778980376        0.4010819847        0.3308635495
H            -0.0221018621        0.0989176485       -0.1691362909
H             0.1390033727       -0.0899206031        0.3351224439
H             0.6390038271        0.5899209760       -0.1648775169
H             0.6390033297        0.4100787136        0.3351224319
H             0.1390034888        0.0899207032       -0.1648776129
H             0.1106161113       -0.0979026035        0.4456294170
H             0.6106162381        0.5979032305       -0.0543704280
H             0.6106160973        0.4020967101        0.4456293675
H             0.1106159037        0.0979029572       -0.0543706382
H             0.4829250508       -0.0355076214        0.5269855118
H             0.9829251700        0.5355074989        0.0269854731
H             0.9829246869        0.4644936450        0.5269851423
H             0.4829251163        0.0355073126        0.0269854576
H             0.3039571350        0.0604984232        0.5558453543
H             0.8039562105        0.4395015282        0.0558460812
H             0.8039567347        0.5604984067        0.5558459661
H             0.3039558435       -0.0604978197        0.0558462583
H             0.2455791975        0.2448013785        0.4900771433
H             0.7455803876        0.2551987084       -0.0099229995
H             0.7455787656        0.7448023295        0.4900771166
H             0.2455801003       -0.2448011230       -0.0099232398
H            -0.1254980819       -0.1655113516        0.4073935482
H             0.3745017371        0.6655111458       -0.0926063786
H             0.3745018415        0.3344890266        0.4073934903
H            -0.1254985318        0.1655103052       -0.0926065984



data_38_photodimer_d1.326_E13.925
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.804843894915974
_cell_length_b 8.3545228189999996
_cell_length_c 16.421149148122549
_cell_angle_alpha 90.
_cell_angle_beta 62.507863189229049
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.2806416190        0.1439491479        0.1834084265
C            -0.2806416190        0.3560508521       -0.3165915735
C             0.2806416190        0.8560508521        0.8165915735
C             0.2806416190       -0.3560508521        0.3165915735
C            -0.2306055166        0.0937990831        0.0922598502
C            -0.2306055166        0.4062009169       -0.4077401498
C             0.2306055166        0.9062009169        0.9077401498
C             0.2306055166       -0.4062009169        0.4077401498
C            -0.1872362055        0.2051395839        0.0220166071
C            -0.1872362055        0.2948604161       -0.4779833929
C             0.1872362055        0.7948604161        0.9779833929
C             0.1872362055       -0.2948604161        0.4779833929
C            -0.1940402017        0.3674110365        0.0439767045
C            -0.1940402017        0.1325889635       -0.4560232955
C             0.1940402017        0.6325889635        0.9560232955
C             0.1940402017       -0.1325889635        0.4560232955
C            -0.1079916737        0.2347353231        0.2722925427
C            -0.1079916737        0.2652646769       -0.2277074573
C             0.1079916737        0.7652646769        0.7277074573
C             0.1079916737       -0.2652646769        0.2277074573
C            -0.0163797577        0.2001903863        0.2035523041
C            -0.0163797577        0.2998096137       -0.2964476959
C             0.0163797577        0.7998096137        0.7964476959
C             0.0163797577       -0.2998096137        0.2964476959
C             0.0278032851        0.3053253218        0.1300723088
C             0.0278032851        0.1946746782       -0.3699276912
C            -0.0278032851        0.6946746782        0.8699276912
C            -0.0278032851       -0.1946746782        0.3699276912
C            -0.0189996479        0.4448875262        0.1265199572
C            -0.0189996479        0.0551124738       -0.3734800428
C             0.0189996479        0.5551124738        0.8734800428
C             0.0189996479       -0.0551124738        0.3734800428
C            -0.3359967026        0.3681167630        0.3046482557
C            -0.3359967026        0.1318832370       -0.1953517443
C             0.3359967026        0.6318832370        0.6953517443
C             0.3359967026       -0.1318832370        0.1953517443
C            -0.2562171025        0.4099478427        0.3387493872
C            -0.2562171025        0.0900521573       -0.1612506128
C             0.2562171025        0.5900521573        0.6612506128
C             0.2562171025       -0.0900521573        0.1612506128
C            -0.2858309865        0.3057867934        0.2060364240
C            -0.2858309865        0.1942132066       -0.2939635760
C             0.2858309865        0.6942132066        0.7939635760
C             0.2858309865       -0.1942132066        0.2939635760
C            -0.2409019138        0.4177758291        0.1350777759
C            -0.2409019138        0.0822241709       -0.3649222241
C             0.2409019138        0.5822241709        0.8649222241
C             0.2409019138       -0.0822241709        0.3649222241
C            -0.1559706562        0.3718147209        0.2677376227
C            -0.1559706562        0.1281852791       -0.2322623773
C             0.1559706562        0.6281852791        0.7322623773
C             0.1559706562       -0.1281852791        0.2322623773
C            -0.3896403406        0.5204947485        0.3047182427
C            -0.3896403406       -0.0204947485       -0.1952817573
C             0.3896403406        0.4795052515        0.6952817573
C             0.3896403406        0.0204947485        0.1952817573
C            -0.4035481250        0.2427828360        0.3705554040
C            -0.4035481250        0.2572171640       -0.1294445960
C             0.4035481250        0.7572171640        0.6294445960
C             0.4035481250       -0.2572171640        0.1294445960
H            -0.3154671867        0.0548215392        0.2367890857
H            -0.3154671867        0.4451784608       -0.2632109143
H             0.3154671867        0.9451784608        0.7632109143
H             0.3154671867       -0.4451784608        0.2632109143
H            -0.2262774383        0.9670762455        0.0755469736
H            -0.2262774383       -0.4670762455       -0.4244530264
H             0.2262774383        0.0329237545        0.9244530264
H             0.2262774383        0.4670762455        0.4244530264
H            -0.1484200049        0.1659649918        0.9509009378
H            -0.1484200049        0.3340350082        0.4509009378
H             0.1484200049        0.8340350082        0.0490990622
H             0.1484200049       -0.3340350082       -0.4509009378
H            -0.1624482899        0.4567549034        0.9900336622
H            -0.1624482899        0.0432450966        0.4900336622
H             0.1624482899        0.5432450966        0.0099663378
H             0.1624482899       -0.0432450966       -0.4900336622
H            -0.1426531529        0.1536825800        0.3302805317
H            -0.1426531529        0.3463174200       -0.1697194683
H             0.1426531529        0.8463174200        0.6697194683
H             0.1426531529       -0.3463174200        0.1697194683
H             0.0201330131        0.0927680293        0.2081156106
H             0.0201330131        0.4072319707       -0.2918843894
H            -0.0201330131        0.9072319707        0.7918843894
H            -0.0201330131       -0.4072319707        0.2918843894
H             0.0996313590        0.2800741677        0.0763984072
H             0.0996313590        0.2199258323       -0.4236015928
H            -0.0996313590        0.7199258323        0.9236015928
H            -0.0996313590       -0.2199258323        0.4236015928
H             0.0164796327        0.5267131717        0.0692356843
H             0.0164796327       -0.0267131717       -0.4307643157
H            -0.0164796327        0.4732868283        0.9307643157
H            -0.0164796327        0.0267131717        0.4307643157
H            -0.2750785509        0.3353169347        0.3996587384
H            -0.2750785509        0.1646830653       -0.1003412616
H             0.2750785509        0.6646830653        0.6003412616
H             0.2750785509       -0.1646830653        0.1003412616
H            -0.3652229855        0.1332108668        0.3696691159
H            -0.3652229855        0.3667891332       -0.1303308841
H             0.3652229855        0.8667891332        0.6303308841
H             0.3652229855       -0.3667891332        0.1303308841
H            -0.4376096978        0.2864316230        0.4414722582
H            -0.4376096978        0.2135683770       -0.0585277418
H             0.4376096978        0.7135683770        0.5585277418
H             0.4376096978       -0.2135683770        0.0585277418
H            -0.4597182899        0.2109789545        0.3518903729
H            -0.4597182899        0.2890210455       -0.1481096271
H             0.4597182899        0.7890210455        0.6481096271
H             0.4597182899       -0.2890210455        0.1481096271
C            -0.2438855191        0.5911231886        0.1611229453
C            -0.2438855191       -0.0911231886       -0.3388770547
C             0.2438855191        0.4088768114        0.8388770547
C             0.2438855191        0.0911231886        0.3388770547
C            -0.1641293436        0.6330132645        0.1952471964
C            -0.1641293436       -0.1330132645       -0.3047528036
C             0.1641293436        0.3669867355        0.8047528036
C             0.1641293436        0.1330132645        0.3047528036
C            -0.2143182243        0.6953013315        0.2938702484
C            -0.2143182243       -0.1953013315       -0.2061297516
C             0.2143182243        0.3046986685        0.7061297516
C             0.2143182243        0.1953013315        0.2061297516
C            -0.2195759283        0.8571416571        0.3165104267
C            -0.2195759283       -0.3571416571       -0.1834895733
C             0.2195759283        0.1428583429        0.6834895733
C             0.2195759283        0.3571416571        0.1834895733
C            -0.2696568454        0.9072626389        0.4076596524
C            -0.2696568454       -0.4072626389       -0.0923403476
C             0.2696568454        0.0927373611        0.5923403476
C             0.2696568454        0.4072626389        0.0923403476
C            -0.3129851676        0.7958949663        0.4778962093
C            -0.3129851676       -0.2958949663       -0.0221037907
C             0.3129851676        0.2041050337        0.5221037907
C             0.3129851676        0.2958949663        0.0221037907
C            -0.3061010492        0.6336205767        0.4559289794
C            -0.3061010492       -0.1336205767       -0.0440710206
C             0.3061010492        0.3663794233        0.5440710206
C             0.3061010492        0.1336205767        0.0440710206
C            -0.2592135587        0.5832833227        0.3648204854
C            -0.2592135587       -0.0832833227       -0.1351795146
C             0.2592135587        0.4167166773        0.6351795146
C             0.2592135587        0.0832833227        0.1351795146
C            -0.4810514179        0.5564102588        0.3734211637
C            -0.4810514179       -0.0564102588       -0.1265788363
C             0.4810514179        0.4435897412        0.6265788363
C             0.4810514179        0.0564102588        0.1265788363
C             0.4721868776        0.6960333935        0.3698911454
C             0.4721868776       -0.1960333935       -0.1301088546
C            -0.4721868776        0.3039666065        0.6301088546
C            -0.4721868776        0.1960333935        0.1301088546
C            -0.4836469489        0.8010766374        0.2963625592
C            -0.4836469489       -0.3010766374       -0.2036374408
C             0.4836469489        0.1989233626        0.7036374408
C             0.4836469489        0.3010766374        0.2036374408
C            -0.3920865948        0.7664007507        0.2275657211
C            -0.3920865948       -0.2664007507       -0.2724342789
C             0.3920865948        0.2335992493        0.7724342789
C             0.3920865948        0.2664007507        0.2724342789
C            -0.3441282426        0.6292985582        0.2321238832
C            -0.3441282426       -0.1292985582       -0.2678761168
C             0.3441282426        0.3707014418        0.7678761168
C             0.3441282426        0.1292985582        0.2678761168
H            -0.2250102090        0.6657165749        0.1001969488
H            -0.2250102090       -0.1657165749       -0.3998030512
H             0.2250102090        0.3342834251        0.8998030512
H             0.2250102090        0.1657165749        0.3998030512
H            -0.3574433709        0.8473790879        0.1695373517
H            -0.3574433709       -0.3473790879       -0.3304626483
H             0.3574433709        0.1526209121        0.8304626483
H             0.3574433709        0.3473790879        0.3304626483
H             0.4798669487        0.9085368875        0.2918075521
H             0.4798669487       -0.4085368875       -0.2081924479
H            -0.4798669487        0.0914631125        0.7081924479
H            -0.4798669487        0.4085368875        0.2081924479
H             0.4004011532        0.7213780742        0.4236169323
H             0.4004011532       -0.2213780742       -0.0763830677
H            -0.4004011532        0.2786219258        0.5763830677
H            -0.4004011532        0.2213780742        0.0763830677
H             0.4834704248        0.4746381571        0.4307336401
H             0.4834704248        0.0253618429       -0.0692663599
H            -0.4834704248        0.5253618429        0.5692663599
H            -0.4834704248       -0.0253618429        0.0692663599
C            -0.1104538205        0.4806785380        0.1951764323
C            -0.1104538205        0.0193214620       -0.3048235677
C             0.1104538205        0.5193214620        0.8048235677
C             0.1104538205       -0.0193214620        0.3048235677
C            -0.0966138156        0.7584101440        0.1293585551
C            -0.0966138156       -0.2584101440       -0.3706414449
C             0.0966138156        0.2415898560        0.8706414449
C             0.0966138156        0.2584101440        0.3706414449
H            -0.1349807541        0.8679290941        0.1302390321
H            -0.1349807541       -0.3679290941       -0.3697609679
H             0.1349807541        0.1320709059        0.8697609679
H             0.1349807541        0.3679290941        0.3697609679
H            -0.0625145425        0.7147731778        0.0584378645
H            -0.0625145425       -0.2147731778       -0.4415621355
H             0.0625145425        0.2852268222        0.9415621355
H             0.0625145425        0.2147731778        0.4415621355
H            -0.0404731469        0.7903062574        0.1480475341
H            -0.0404731469       -0.2903062574       -0.3519524659
H             0.0404731469        0.2096937426        0.8519524659
H             0.0404731469        0.2903062574        0.3519524659
H            -0.3376769462        0.5442571663        0.5098686933
H            -0.3376769462       -0.0442571663        0.0098686933
H             0.3376769462        0.4557428337        0.4901313067
H             0.3376769462        0.0442571663       -0.0098686933
H            -0.3518293378        0.8350517837        0.5490131485
H            -0.3518293378       -0.3350517837        0.0490131485
H             0.3518293378        0.1649482163        0.4509868515
H             0.3518293378        0.3350517837       -0.0490131485
H            -0.2740444607        0.0339894722        0.4243757656
H            -0.2740444607        0.4660105278       -0.0756242344
H             0.2740444607        0.9660105278        0.5756242344
H             0.2740444607       -0.4660105278        0.0756242344
H            -0.1847767126        0.9462923771        0.2631368480
H            -0.1847767126       -0.4462923771       -0.2368631520
H             0.1847767126        0.0537076229        0.7368631520
H             0.1847767126        0.4462923771        0.2368631520



data_39_photodimer_d1.333_E14.043
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 7.9797751681579339
_cell_length_b 9.503365023100752
_cell_length_c 14.18415163697213
_cell_angle_alpha 64.568476283435132
_cell_angle_beta 147.58507392718559
_cell_angle_gamma 99.88021241501356

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.0833872517        0.4392346065        0.2694725951
C             0.0834010427        0.4796159771        0.3532555432
C             0.3593164056        0.3870712012       -0.4320477257
C            -0.3686538529        0.2517143432       -0.3027297329
C            -0.2790559267       -0.4293049304        0.3923190829
C            -0.1138192885       -0.3471264165        0.4995338689
C             0.1534656544       -0.4414808210       -0.2873391933
C             0.2555997114        0.3830968538       -0.1822306458
C             0.3791108362        0.2533672839        0.3204596615
C            -0.3361882799        0.3017839148        0.3875510154
C             0.3580308379        0.3056570059        0.3988688381
C            -0.3677413112        0.2102216775       -0.3852200909
C            -0.1770588936        0.3953839796        0.4964925433
C             0.4852405237        0.0613689649        0.4260785334
C             0.0449242771        0.3451829125        0.0829236575
H            -0.1356037152       -0.4878315032        0.1013702859
H            -0.1351946279       -0.4173793183        0.2498287588
H             0.3584498642        0.4184375345       -0.3671504998
H            -0.1566789649        0.1736128171       -0.1353005301
H            -0.4873771257       -0.3563801638        0.2254932826
H            -0.1929781908       -0.2103905149        0.4183902466
H             0.2799106435       -0.3774326646       -0.2037664264
H             0.4668838704        0.3117561384       -0.0152323340
H            -0.4740845917        0.3857613683        0.2401143570
H            -0.0308556242        0.4828302359        0.0106156753
H             0.0736449610        0.3099881363        0.0319522613
H            -0.1634602873        0.3163631564        0.0214184318
C            -0.0841511232        0.0591201617       -0.2493546287
C             0.2005236666        0.1075903906       -0.1822663888
C             0.2216894576        0.0552715994       -0.2606200572
C             0.4963839110       -0.0783017580       -0.1311796866
C            -0.5035503616       -0.1187111723       -0.2149143030
C             0.2205452429       -0.0262054503       -0.4296089874
C            -0.0515541963        0.1091402167        0.4410273311
C            -0.0525448170        0.1506676992       -0.4765331388
C             0.3239281905       -0.0220975555        0.3203350090
C             0.4261225720       -0.1975290857        0.4254294798
C            -0.3065021579       -0.2919182133       -0.3614265336
C            -0.1412592884       -0.2097664848       -0.2541813868
C            -0.2433024015       -0.0344470885       -0.3583369775
H             0.0537493935       -0.0248969986       -0.1019194759
H             0.0671062888       -0.2827206033       -0.0873463746
H            -0.2273426896       -0.4286563476       -0.2803040508
H             0.2996778641       -0.2615572120        0.3418356817
H             0.1125641339        0.0492733143        0.1533227783
C             0.0943426680        0.2995962956       -0.2879327901
C            -0.4653315294        0.0158343410        0.0552619729
H            -0.3894192166       -0.1218198098        0.1276267380
H            -0.4941809251        0.0510193998        0.1061768687
H            -0.2569802801        0.0447156430        0.1167647040
H            -0.2635224522        0.1872076040        0.2735989779
H             0.2214694181       -0.0575927740       -0.4944709674
H            -0.2848996688       -0.2217032145       -0.1114509187
H            -0.2846530285       -0.1512108150        0.0369198896



data_40_photodimer_d1.326_E14.136
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 16.664341240649978
_cell_length_b 9.6834405409999995
_cell_length_c 15.571965304250293
_cell_angle_alpha 90.
_cell_angle_beta 49.92521455861251
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.1318120140        0.2946065733        0.4392741717
C             0.1318120140        0.2053934267       -0.0607258283
C            -0.1318120140        0.7053934267        0.5607258283
C            -0.1318120140       -0.2053934267        0.0607258283
C             0.1885107634        0.2197747129        0.3392144581
C             0.1885107634        0.2802252871       -0.1607855419
C            -0.1885107634        0.7802252871        0.6607855419
C            -0.1885107634       -0.2802252871        0.1607855419
C             0.2922791407        0.2538362897        0.2502605023
C             0.2922791407        0.2461637103       -0.2497394977
C            -0.2922791407        0.7461637103        0.7497394977
C            -0.2922791407       -0.2461637103        0.2497394977
C             0.3392876157        0.3626125488        0.2621271387
C             0.3392876157        0.1373874512       -0.2378728613
C            -0.3392876157        0.6373874512        0.7378728613
C            -0.3392876157       -0.1373874512        0.2378728613
C             0.2176968099        0.1920381768        0.6005291775
C             0.2176968099        0.3079618232        0.1005291775
C            -0.2176968099        0.8079618232        0.3994708225
C            -0.2176968099       -0.3079618232       -0.1005291775
C             0.2926482001        0.0873857749        0.5508617500
C             0.2926482001        0.4126142251        0.0508617500
C            -0.2926482001        0.9126142251        0.4491382500
C            -0.2926482001       -0.4126142251       -0.0508617500
C             0.3974093104        0.1202998846        0.4643431298
C             0.3974093104        0.3797001154       -0.0356568702
C            -0.3974093104        0.8797001154        0.5356568702
C            -0.3974093104       -0.3797001154        0.0356568702
C             0.4267037495        0.2565234631        0.4267361612
C             0.4267037495        0.2434765369       -0.0732638388
C            -0.4267037495        0.7434765369        0.5732638388
C            -0.4267037495       -0.2434765369        0.0732638388
C             0.1228307683        0.4873434901        0.5592540390
C             0.1228307683        0.0126565099        0.0592540390
C            -0.1228307683        0.5126565099        0.4407459610
C            -0.1228307683       -0.0126565099       -0.0592540390
C             0.1678135502        0.4444752737        0.6224884914
C             0.1678135502        0.0555247263        0.1224884914
C            -0.1678135502        0.5555247263        0.3775115086
C            -0.1678135502       -0.0555247263       -0.1224884914
C             0.1786800796        0.4028200375        0.4519221549
C             0.1786800796        0.0971799625       -0.0480778451
C            -0.1786800796        0.5971799625        0.5480778451
C            -0.1786800796       -0.0971799625        0.0480778451
C             0.2838038348        0.4366176361        0.3621670612
C             0.2838038348        0.0633823639       -0.1378329388
C            -0.2838038348        0.5633823639        0.6378329388
C            -0.2838038348       -0.0633823639        0.1378329388
C             0.2463847111        0.3283221090        0.5652554254
C             0.2463847111        0.1716778910        0.0652554254
C            -0.2463847111        0.6716778910        0.4347445746
C            -0.2463847111       -0.1716778910       -0.0652554254
C             0.1481140837        0.6383106597        0.5235153094
C             0.1481140837       -0.1383106597        0.0235153094
C            -0.1481140837        0.3616893403        0.4764846906
C            -0.1481140837        0.1383106597       -0.0235153094
C             0.0051924162        0.4592879056        0.6424542621
C             0.0051924162        0.0407120944        0.1424542621
C            -0.0051924162        0.5407120944        0.3575457379
C            -0.0051924162       -0.0407120944       -0.1424542621
H             0.0502142919        0.2677949679        0.5071771405
H             0.0502142919        0.2322050321        0.0071771405
H            -0.0502142919        0.7322050321        0.4928228595
H            -0.0502142919       -0.2322050321       -0.0071771405
H             0.1515598756        0.1344098742        0.3307075009
H             0.1515598756        0.3655901258       -0.1692924991
H            -0.1515598756        0.8655901258        0.6692924991
H            -0.1515598756       -0.3655901258        0.1692924991
H             0.3357003156        0.1973194000        0.1716078940
H             0.3357003156        0.3026806000       -0.3283921060
H            -0.3357003156        0.8026806000        0.8283921060
H            -0.3357003156       -0.3026806000        0.3283921060
H             0.4203917138        0.3907609286        0.1925123293
H             0.4203917138        0.1092390714       -0.3074876707
H            -0.4203917138        0.6092390714        0.8074876707
H            -0.4203917138       -0.1092390714        0.3074876707
H             0.1355607261        0.1679816205        0.6690380560
H             0.1355607261        0.3320183795        0.1690380560
H            -0.1355607261        0.8320183795        0.3309619440
H            -0.1355607261       -0.3320183795       -0.1690380560
H             0.2695051450        0.9815277855        0.5801988044
H             0.2695051450       -0.4815277855        0.0801988044
H            -0.2695051450        0.0184722145        0.4198011956
H            -0.2695051450        0.4815277855       -0.0801988044
H             0.4569732437        0.0397241622        0.4260254911
H             0.4569732437        0.4602758378       -0.0739745089
H            -0.4569732437        0.9602758378        0.5739745089
H            -0.4569732437       -0.4602758378        0.0739745089
H            -0.4910995627        0.2805270357        0.3590750248
H            -0.4910995627        0.2194729643       -0.1409249752
H             0.4910995627        0.7194729643        0.6409249752
H             0.4910995627       -0.2194729643        0.1409249752
H             0.0987622531        0.4085808555        0.7055794716
H             0.0987622531        0.0914191445        0.2055794716
H            -0.0987622531        0.5914191445        0.2944205284
H            -0.0987622531       -0.0914191445       -0.2055794716
H            -0.0103564080        0.3504284389        0.6671782193
H            -0.0103564080        0.1495715611        0.1671782193
H             0.0103564080        0.6495715611        0.3328217807
H             0.0103564080       -0.1495715611       -0.1671782193
H            -0.0322461561        0.5184689055        0.7197585120
H            -0.0322461561       -0.0184689055        0.2197585120
H             0.0322461561        0.4815310945        0.2802414880
H             0.0322461561        0.0184689055       -0.2197585120
H            -0.0333293529        0.4861275628        0.6082428286
H            -0.0333293529        0.0138724372        0.1082428286
H             0.0333293529        0.5138724372        0.3917571714
H             0.0333293529       -0.0138724372       -0.1082428286
C             0.3321662417        0.5553684564        0.3774775780
C             0.3321662417       -0.0553684564       -0.1225224220
C            -0.3321662417        0.4446315436        0.6225224220
C            -0.3321662417        0.0553684564        0.1225224220
C             0.3771619419        0.5124170762        0.4406844625
C             0.3771619419       -0.0124170762       -0.0593155375
C            -0.3771619419        0.4875829238        0.5593155375
C            -0.3771619419        0.0124170762        0.0593155375
C             0.3213553746        0.5969570216        0.5479970155
C             0.3213553746       -0.0969570216        0.0479970155
C            -0.3213553746        0.4030429784        0.4520029845
C            -0.3213553746        0.0969570216       -0.0479970155
C             0.3682673708        0.7051313026        0.5606206054
C             0.3682673708       -0.2051313026        0.0606206054
C            -0.3682673708        0.2948686974        0.4393793946
C            -0.3682673708        0.2051313026       -0.0606206054
C             0.3115914642        0.7800072754        0.6606577629
C             0.3115914642       -0.2800072754        0.1606577629
C            -0.3115914642        0.2199927246        0.3393422371
C            -0.3115914642        0.2800072754       -0.1606577629
C             0.2078041829        0.7460257303        0.7496098361
C             0.2078041829       -0.2460257303        0.2496098361
C            -0.2078041829        0.2539742697        0.2503901639
C            -0.2078041829        0.2460257303       -0.2496098361
C             0.1607553768        0.6372817769        0.7377675878
C             0.1607553768       -0.1372817769        0.2377675878
C            -0.1607553768        0.3627182231        0.2622324122
C            -0.1607553768        0.1372817769       -0.2377675878
C             0.2162148651        0.5632292826        0.6377513152
C             0.2162148651       -0.0632292826        0.1377513152
C            -0.2162148651        0.4367707174        0.3622486848
C            -0.2162148651        0.0632292826       -0.1377513152
C             0.0732147758        0.7432037390        0.5732441142
C             0.0732147758       -0.2432037390        0.0732441142
C            -0.0732147758        0.2567962610        0.4267558858
C            -0.0732147758        0.2432037390       -0.0732441142
C             0.1024809475        0.8794475618        0.5356854515
C             0.1024809475       -0.3794475618        0.0356854515
C            -0.1024809475        0.1205524382        0.4643145485
C            -0.1024809475        0.3794475618       -0.0356854515
C             0.2072405259        0.9124118429        0.4492068645
C             0.2072405259       -0.4124118429       -0.0507931355
C            -0.2072405259        0.0875881571        0.5507931355
C            -0.2072405259        0.4124118429        0.0507931355
C             0.2822188211        0.8077922507        0.3995247079
C             0.2822188211       -0.3077922507       -0.1004752921
C            -0.2822188211        0.1922077493        0.6004752921
C            -0.2822188211        0.3077922507        0.1004752921
C             0.2535632048        0.6714892927        0.4347492788
C             0.2535632048       -0.1714892927       -0.0652507212
C            -0.2535632048        0.3285107073        0.5652507212
C            -0.2535632048        0.1714892927        0.0652507212
H             0.4012071311        0.5913279793        0.2944063471
H             0.4012071311       -0.0913279793       -0.2055936529
H            -0.4012071311        0.4086720207        0.7055936529
H            -0.4012071311        0.0913279793        0.2055936529
H             0.3643511955        0.8318961590        0.3310409526
H             0.3643511955       -0.3318961590       -0.1689590474
H            -0.3643511955        0.1681038410        0.6689590474
H            -0.3643511955        0.3318961590        0.1689590474
H             0.2303642866        0.0182846018        0.4199073472
H             0.2303642866        0.4817153982       -0.0800926528
H            -0.2303642866        0.9817153982        0.5800926528
H            -0.2303642866       -0.4817153982        0.0800926528
H             0.0428954248        0.9599950965        0.5740098785
H             0.0428954248       -0.4599950965        0.0740098785
H            -0.0428954248        0.0400049035        0.4259901215
H            -0.0428954248        0.4599950965       -0.0740098785
H            -0.0089806281        0.7191565386        0.6408725739
H            -0.0089806281       -0.2191565386        0.1408725739
H             0.0089806281        0.2808434614        0.3591274261
H             0.0089806281        0.2191565386       -0.1408725739
C             0.3518342285        0.3614552091        0.4764542809
C             0.3518342285        0.1385447909       -0.0235457191
C            -0.3518342285        0.6385447909        0.5235457191
C            -0.3518342285       -0.1385447909        0.0235457191
C             0.4948103897        0.5403964679        0.3574549762
C             0.4948103897       -0.0403964679       -0.1425450238
C            -0.4948103897        0.4596035321        0.6425450238
C            -0.4948103897        0.0403964679        0.1425450238
H            -0.4896026741        0.6492518507        0.3327201623
H            -0.4896026741       -0.1492518507       -0.1672798377
H             0.4896026741        0.3507481493        0.6672798377
H             0.4896026741        0.1492518507        0.1672798377
H            -0.4677960568        0.4812145577        0.2801599745
H            -0.4677960568        0.0187854423       -0.2198400255
H             0.4677960568        0.5187854423        0.7198400255
H             0.4677960568       -0.0187854423        0.2198400255
H            -0.4666542787        0.5134999793        0.3916413879
H            -0.4666542787       -0.0134999793       -0.1083586121
H             0.4666542787        0.4865000207        0.6083586121
H             0.4666542787        0.0134999793        0.1083586121
H             0.0796368648        0.6091955715        0.8073847210
H             0.0796368648       -0.1091955715        0.3073847210
H            -0.0796368648        0.3908044285        0.1926152790
H            -0.0796368648        0.1091955715       -0.3073847210
H             0.1643980545        0.8025785852        0.8282443701
H             0.1643980545       -0.3025785852        0.3282443701
H            -0.1643980545        0.1974214148        0.1717556299
H            -0.1643980545        0.3025785852       -0.3282443701
H             0.3485758611        0.8653428889        0.6691462364
H             0.3485758611       -0.3653428889        0.1691462364
H            -0.3485758611        0.1346571111        0.3308537636
H            -0.3485758611        0.3653428889       -0.1691462364
H             0.4498800100        0.7318784936        0.4927160198
H             0.4498800100       -0.2318784936       -0.0072839802
H            -0.4498800100        0.2681215064        0.5072839802
H            -0.4498800100        0.2318784936        0.0072839802



data_41_photodimer_d1.290_E14.650
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 15.884699020026611
_cell_length_b 12.514392147000001
_cell_length_c 15.78739629547375
_cell_angle_alpha 90.
_cell_angle_beta 39.03646660258849
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C            -0.1129700607        0.3677390272        0.5540290411
C            -0.1129700607        0.1322609728        0.0540290411
C             0.1129700607        0.6322609728        0.4459709589
C             0.1129700607       -0.1322609728       -0.0540290411
C             0.0162844176        0.3258875677        0.4496161450
C             0.0162844176        0.1741124323       -0.0503838550
C            -0.0162844176        0.6741124323        0.5503838550
C            -0.0162844176       -0.1741124323        0.0503838550
C             0.1037213923        0.3591438038        0.3180035806
C             0.1037213923        0.1408561962       -0.1819964194
C            -0.1037213923        0.6408561962        0.6819964194
C            -0.1037213923       -0.1408561962        0.1819964194
C             0.0609723579        0.4339146637        0.2917656155
C             0.0609723579        0.0660853363       -0.2082343845
C            -0.0609723579        0.5660853363        0.7082343845
C            -0.0609723579       -0.0660853363        0.2082343845
C            -0.3346823971        0.2494307427        0.5589745988
C            -0.3346823971        0.2505692573        0.0589745988
C             0.3346823971        0.7505692573        0.4410254012
C             0.3346823971       -0.2505692573       -0.0589745988
C            -0.2712742542        0.1710567816        0.4611858140
C            -0.2712742542        0.3289432184       -0.0388141860
C             0.2712742542        0.8289432184        0.5388141860
C             0.2712742542       -0.3289432184        0.0388141860
C            -0.1845275457        0.2011934105        0.3287258861
C            -0.1845275457        0.2988065895       -0.1712741139
C             0.1845275457        0.7988065895        0.6712741139
C             0.1845275457       -0.2988065895        0.1712741139
C            -0.1610399118        0.3093224149        0.2941813147
C            -0.1610399118        0.1906775851       -0.2058186853
C             0.1610399118        0.6906775851        0.7058186853
C             0.1610399118       -0.1906775851        0.2058186853
C            -0.2955884738        0.4925603974        0.6380899571
C            -0.2955884738        0.0074396026        0.1380899571
C             0.2955884738        0.5074396026        0.3619100429
C             0.2955884738       -0.0074396026       -0.1380899571
C            -0.3838193582        0.4431170862        0.6298075909
C            -0.3838193582        0.0568829138        0.1298075909
C             0.3838193582        0.5568829138        0.3701924091
C             0.3838193582       -0.0568829138       -0.1298075909
C            -0.1562691224        0.4426917402        0.5286423702
C            -0.1562691224        0.0573082598        0.0286423702
C             0.1562691224        0.5573082598        0.4713576298
C             0.1562691224       -0.0573082598       -0.0286423702
C            -0.0681945380        0.4751853295        0.3954634488
C            -0.0681945380        0.0248146705       -0.1045365512
C             0.0681945380        0.5248146705        0.6045365512
C             0.0681945380       -0.0248146705        0.1045365512
C            -0.3121078662        0.3571449336        0.5248877666
C            -0.3121078662        0.1428550664        0.0248877666
C             0.3121078662        0.6428550664        0.4751122334
C             0.3121078662       -0.1428550664       -0.0248877666
C            -0.2757548443        0.6121987232        0.6087316685
C            -0.2757548443       -0.1121987232        0.1087316685
C             0.2757548443        0.3878012768        0.3912683315
C             0.2757548443        0.1121987232       -0.1087316685
C            -0.3723255138        0.4681703193        0.7796431974
C            -0.3723255138        0.0318296807        0.2796431974
C             0.3723255138        0.5318296807        0.2203568026
C             0.3723255138       -0.0318296807       -0.2796431974
H            -0.1802011945        0.3416412176        0.6564530899
H            -0.1802011945        0.1583587824        0.1564530899
H             0.1802011945        0.6583587824        0.3435469101
H             0.1802011945       -0.1583587824       -0.1564530899
H             0.0494309725        0.2686718882        0.4712634287
H             0.0494309725        0.2313281118       -0.0287365713
H            -0.0494309725        0.7313281118        0.5287365713
H            -0.0494309725       -0.2313281118        0.0287365713
H             0.2049612462        0.3276025360        0.2359121711
H             0.2049612462        0.1723974640       -0.2640878289
H            -0.2049612462        0.6723974640        0.7640878289
H            -0.2049612462       -0.1723974640        0.2640878289
H             0.1289627934        0.4609109395        0.1891465122
H             0.1289627934        0.0390890605       -0.3108534878
H            -0.1289627934        0.5390890605        0.8108534878
H            -0.1289627934       -0.0390890605        0.3108534878
H            -0.4032130089        0.2271162536        0.6629978433
H            -0.4032130089        0.2728837464        0.1629978433
H             0.4032130089        0.7728837464        0.3370021567
H             0.4032130089       -0.2728837464       -0.1629978433
H            -0.2902993700        0.0867549993        0.4886968112
H            -0.2902993700        0.4132450007       -0.0113031888
H             0.2902993700        0.9132450007        0.5113031888
H             0.2902993700       -0.4132450007        0.0113031888
H            -0.1344390537        0.1406953290        0.2516766505
H            -0.1344390537        0.3593046710       -0.2483233495
H             0.1344390537        0.8593046710        0.7483233495
H             0.1344390537       -0.3593046710        0.2483233495
H            -0.0920991810        0.3311072096        0.1899469909
H            -0.0920991810        0.1688927904       -0.3100530091
H             0.0920991810        0.6688927904        0.8100530091
H             0.0920991810       -0.1688927904        0.3100530091
H            -0.4709266751        0.4070004461        0.7287223480
H            -0.4709266751        0.0929995539        0.2287223480
H             0.4709266751        0.5929995539        0.2712776520
H             0.4709266751       -0.0929995539       -0.2287223480
H            -0.3884619175        0.3819538021        0.7991342762
H            -0.3884619175        0.1180461979        0.2991342762
H             0.3884619175        0.6180461979        0.2008657238
H             0.3884619175       -0.1180461979       -0.2991342762
H            -0.4714296342        0.5056690431        0.8554425059
H            -0.4714296342       -0.0056690431        0.3554425059
H             0.4714296342        0.4943309569        0.1445574941
H             0.4714296342        0.0056690431       -0.3554425059
H            -0.3190252644        0.4971336444        0.7942165204
H            -0.3190252644        0.0028663556        0.2942165204
H             0.3190252644        0.5028663556        0.2057834796
H             0.3190252644       -0.0028663556       -0.2942165204
C            -0.1163102264        0.5572392304        0.3702435684
C            -0.1163102264       -0.0572392304       -0.1297564316
C             0.1163102264        0.4427607696        0.6297564316
C             0.1163102264        0.0572392304        0.1297564316
C            -0.2045747804        0.5078393542        0.3619885411
C            -0.2045747804       -0.0078393542       -0.1380114589
C             0.2045747804        0.4921606458        0.6380114589
C             0.2045747804        0.0078393542        0.1380114589
C            -0.3438965787        0.5577086455        0.4714694492
C            -0.3438965787       -0.0577086455       -0.0285305508
C             0.3438965787        0.4422913545        0.5285305508
C             0.3438965787        0.0577086455        0.0285305508
C            -0.3871991006        0.6327232999        0.4461336927
C            -0.3871991006       -0.1327232999       -0.0538663073
C             0.3871991006        0.3672767001        0.5538663073
C             0.3871991006        0.1327232999        0.0538663073
C             0.4835437113        0.6745642002        0.5505724659
C             0.4835437113       -0.1745642002        0.0505724659
C            -0.4835437113        0.3254357998        0.4494275341
C            -0.4835437113        0.1745642002       -0.0505724659
C             0.3961075177        0.6412545255        0.6821671210
C             0.3961075177       -0.1412545255        0.1821671210
C            -0.3961075177        0.3587454745        0.3178328790
C            -0.3961075177        0.1412545255       -0.1821671210
C             0.4388665785        0.5664412151        0.7083591074
C             0.4388665785       -0.0664412151        0.2083591074
C            -0.4388665785        0.4335587849        0.2916408926
C            -0.4388665785        0.0664412151       -0.2083591074
C            -0.4319680243        0.5251707255        0.6046315339
C            -0.4319680243       -0.0251707255        0.1046315339
C             0.4319680243        0.4748292745        0.3953684661
C             0.4319680243        0.0251707255       -0.1046315339
C            -0.3389727543        0.6910966005        0.7058048567
C            -0.3389727543       -0.1910966005        0.2058048567
C             0.3389727543        0.3089033995        0.2941951433
C             0.3389727543        0.1910966005       -0.2058048567
C            -0.3153639642        0.7992194862        0.6712040227
C            -0.3153639642       -0.2992194862        0.1712040227
C             0.3153639642        0.2007805138        0.3287959773
C             0.3153639642        0.2992194862       -0.1712040227
C            -0.2286141782        0.8293313847        0.5387371548
C            -0.2286141782       -0.3293313847        0.0387371548
C             0.2286141782        0.1706686153        0.4612628452
C             0.2286141782        0.3293313847       -0.0387371548
C            -0.1653084143        0.7509392042        0.4409937123
C            -0.1653084143       -0.2509392042       -0.0590062877
C             0.1653084143        0.2490607958        0.5590062877
C             0.1653084143        0.2509392042        0.0590062877
C            -0.1879770709        0.6432319136        0.4751302649
C            -0.1879770709       -0.1432319136       -0.0248697351
C             0.1879770709        0.3567680864        0.5248697351
C             0.1879770709        0.1432319136        0.0248697351
H            -0.0291808127        0.5933232261        0.2713121477
H            -0.0291808127       -0.0933232261       -0.2286878523
H             0.0291808127        0.4066767739        0.7286878523
H             0.0291808127        0.0933232261        0.2286878523
H            -0.0967701847        0.7732318043        0.3369624317
H            -0.0967701847       -0.2732318043       -0.1630375683
H             0.0967701847        0.2267681957        0.6630375683
H             0.0967701847        0.2732318043        0.1630375683
H            -0.2094953471        0.9136268060        0.5111807461
H            -0.2094953471       -0.4136268060        0.0111807461
H             0.2094953471        0.0863731940        0.4888192539
H             0.2094953471        0.4136268060       -0.0111807461
H            -0.3653551044        0.8597310473        0.7482155506
H            -0.3653551044       -0.3597310473        0.2482155506
H             0.3653551044        0.1402689527        0.2517844494
H             0.3653551044        0.3597310473       -0.2482155506
H            -0.4079235649        0.6693341354        0.8100474742
H            -0.4079235649       -0.1693341354        0.3100474742
H             0.4079235649        0.3306658646        0.1899525258
H             0.4079235649        0.1693341354       -0.3100474742
C            -0.2243550041        0.3881992754        0.3913000531
C            -0.2243550041        0.1118007246       -0.1086999469
C             0.2243550041        0.6118007246        0.6086999469
C             0.2243550041       -0.1118007246        0.1086999469
C            -0.1278974800        0.5322619071        0.2204658233
C            -0.1278974800       -0.0322619071       -0.2795341767
C             0.1278974800        0.4677380929        0.7795341767
C             0.1278974800        0.0322619071        0.2795341767
H            -0.1118010207        0.6184831640        0.2010058472
H            -0.1118010207       -0.1184831640       -0.2989941528
H             0.1118010207        0.3815168360        0.7989941528
H             0.1118010207        0.1184831640        0.2989941528
H            -0.0287768396        0.4947903903        0.1446196114
H            -0.0287768396        0.0052096097       -0.3553803886
H             0.0287768396        0.5052096097        0.8553803886
H             0.0287768396       -0.0052096097        0.3553803886
H            -0.1812327161        0.5032902787        0.2059350532
H            -0.1812327161       -0.0032902787       -0.2940649468
H             0.1812327161        0.4967097213        0.7940649468
H             0.1812327161        0.0032902787        0.2940649468
H             0.3708906773        0.5394172756        0.8109653627
H             0.3708906773       -0.0394172756        0.3109653627
H            -0.3708906773        0.4605827244        0.1890346373
H            -0.3708906773        0.0394172756       -0.3109653627
H             0.2948698843        0.6727946835        0.7642784762
H             0.2948698843       -0.1727946835        0.2642784762
H            -0.2948698843        0.3272053165        0.2357215238
H            -0.2948698843        0.1727946835       -0.2642784762
H             0.4503905162        0.7318161587        0.5289598184
H             0.4503905162       -0.2318161587        0.0289598184
H            -0.4503905162        0.2681838413        0.4710401816
H            -0.4503905162        0.2318161587       -0.0289598184
H            -0.3199666273        0.6588902609        0.3437330263
H            -0.3199666273       -0.1588902609       -0.1562669737
H             0.3199666273        0.3411097391        0.6562669737
H             0.3199666273        0.1588902609        0.1562669737



data_42_photodimer_d1.322_E15.630
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_cell_length_a 27.582897079999999
_cell_length_b 8.3638338399999999
_cell_length_c 8.3638119470000003
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C             0.3222496279        0.3884822120        0.4394174865
C             0.1777503721        0.6115177880        0.9394174865
C             0.6777503721       -0.1115177880        0.0605825135
C            -0.1777503721        0.1115177880       -0.4394174865
C             0.2973869510        0.3452300855        0.3004658221
C             0.2026130490        0.6547699145        0.8004658221
C             0.7026130490       -0.1547699145        0.1995341779
C            -0.2026130490        0.1547699145       -0.3004658221
C             0.2830379621        0.4619491666        0.1916543612
C             0.2169620379        0.5380508334        0.6916543612
C             0.7169620379       -0.0380508334        0.3083456388
C            -0.2169620379        0.0380508334       -0.1916543612
C             0.2943897569        0.6215518362        0.2222253653
C             0.2056102431        0.3784481638        0.7222253653
C             0.7056102431        0.1215518362        0.2777746347
C            -0.2056102431       -0.1215518362       -0.2222253653
C             0.4556148011        0.4722031093        0.3715473035
C             0.0443851989        0.5277968907        0.8715473035
C             0.5443851989       -0.0277968907        0.1284526965
C            -0.0443851989        0.0277968907       -0.3715473035
C             0.4669641756        0.4416388046        0.2119539997
C             0.0330358244        0.5583611954        0.7119539997
C             0.5330358244       -0.0583611954        0.2880460003
C            -0.0330358244        0.0583611954       -0.2119539997
C             0.4526194916        0.5504534118        0.0952309171
C             0.0473805084        0.4495465882        0.5952309171
C             0.5473805084        0.0504534118        0.4047690829
C            -0.0473805084       -0.0504534118       -0.0952309171
C             0.4277579097        0.6894170716        0.1384952873
C             0.0722420903        0.3105829284        0.6384952873
C             0.5722420903        0.1894170716        0.3615047127
C            -0.0722420903       -0.1894170716       -0.1384952873
C             0.3594348004        0.6024472199       -0.3762786025
C             0.1405651996        0.3975527801        0.1237213975
C             0.6405651996        0.1024472199        0.8762786025
C            -0.1405651996       -0.1024472199        0.3762786025
C             0.4162224228        0.6441213682       -0.4147769959
C             0.0837775772        0.3558786318        0.0852230041
C             0.5837775772        0.1441213682        0.9147769959
C            -0.0837775772       -0.1441213682        0.4147769959
C             0.3335592589        0.5478534233        0.4713494246
C             0.1664407411        0.4521465767        0.9713494246
C             0.6664407411        0.0478534233        0.0286505754
C            -0.1664407411       -0.0478534233       -0.4713494246
C             0.3200937862        0.6647709747        0.3591364492
C             0.1799062138        0.3352290253        0.8591364492
C             0.6799062138        0.1647709747        0.1408635508
C            -0.1799062138       -0.1647709747       -0.3591364492
C             0.4299122530        0.6091253355        0.4147770911
C             0.0700877470        0.3908746645        0.9147770911
C             0.5700877470        0.1091253355        0.0852229089
C            -0.0700877470       -0.1091253355       -0.4147770911
C             0.3343121612        0.7544182581       -0.3186126013
C             0.1656878388        0.2455817419        0.1813873987
C             0.6656878388        0.2544182581        0.8186126013
C            -0.1656878388       -0.2544182581        0.3186126013
C             0.3586358684        0.4726627888       -0.2473936365
C             0.1413641316        0.5273372112        0.2526063635
C             0.6413641316       -0.0273372112        0.7473936365
C            -0.1413641316        0.0273372112        0.2473936365
H             0.3327296653        0.2961991201       -0.4760063307
H             0.1672703347        0.7038008799        0.0239936693
H             0.6672703347       -0.2038008799        0.9760063307
H            -0.1672703347        0.2038008799        0.4760063307
H             0.2882674268        0.2204544444        0.2783660800
H             0.2117325732        0.7795455556        0.7783660800
H             0.7117325732       -0.2795455556        0.2216339200
H            -0.2117325732        0.2795455556       -0.2783660800
H             0.2627142026        0.4299026185        0.0848112935
H             0.2372857974        0.5700973815        0.5848112935
H             0.7372857974       -0.0700973815        0.4151887065
H            -0.2372857974        0.0700973815       -0.0848112935
H             0.2828975767        0.7138788801        0.1387012587
H             0.2171024233        0.2861211199        0.6387012587
H             0.7171024233        0.2138788801        0.3612987413
H            -0.2171024233       -0.2138788801       -0.1387012587
H             0.4671043138        0.3886757196        0.4638758698
H             0.0328956862        0.6113242804        0.9638758698
H             0.5328956862       -0.1113242804        0.0361241302
H            -0.0328956862        0.1113242804       -0.4638758698
H             0.4872870001        0.3347886877        0.1798991267
H             0.0127129999        0.6652113123        0.6798991267
H             0.5127129999       -0.1652113123        0.3201008733
H            -0.0127129999        0.1652113123       -0.1798991267
H             0.4617397961        0.5283634021       -0.0295381474
H             0.0382602039        0.4716365979        0.4704618526
H             0.5382602039        0.0283634021        0.5295381474
H            -0.0382602039       -0.0283634021        0.0295381474
H             0.4172799833        0.7739933904        0.0462101874
H             0.0827200167        0.2260066096        0.5462101874
H             0.5827200167        0.2739933904        0.4537898126
H            -0.0827200167       -0.2739933904       -0.0462101874
H             0.4373030613        0.5671877944       -0.3345454467
H             0.0626969387        0.4328122056        0.1654545533
H             0.5626969387        0.0671877944        0.8345454467
H            -0.0626969387       -0.0671877944        0.3345454467
H             0.3760699764        0.3627550421       -0.2889167002
H             0.1239300236        0.6372449579        0.2110832998
H             0.6239300236       -0.1372449579        0.7889167002
H            -0.1239300236        0.1372449579        0.2889167002
H             0.3781863553        0.5111500342       -0.1400699831
H             0.1218136447        0.4888499658        0.3599300169
H             0.6218136447        0.0111500342        0.6400699831
H            -0.1218136447       -0.0111500342        0.1400699831
H             0.3212874670        0.4436591481       -0.2126857191
H             0.1787125330        0.5563408519        0.2873142809
H             0.6787125330       -0.0563408519        0.7126857191
H            -0.1787125330        0.0563408519        0.2126857191
C             0.3337859959        0.8352189449        0.3941362113
C             0.1662140041        0.1647810551        0.8941362113
C             0.6662140041        0.3352189449        0.1058637887
C            -0.1662140041       -0.3352189449       -0.3941362113
C             0.3905737690        0.8737148338        0.3524593191
C             0.1094262310        0.1262851662        0.8524593191
C             0.6094262310        0.3737148338        0.1475406809
C            -0.1094262310       -0.3737148338       -0.3524593191
C             0.4156957132        0.9313738190       -0.4955711340
C             0.0843042868        0.0686261810        0.0044288660
C             0.5843042868        0.4313738190        0.9955711340
C            -0.0843042868       -0.4313738190        0.4955711340
C             0.4244017252        0.0923287934       -0.4629251945
C             0.0755982748        0.9076712066        0.0370748055
C             0.5755982748       -0.4076712066        0.9629251945
C            -0.0755982748        0.4076712066        0.4629251945
C             0.4449936798        0.1391476184       -0.3179829114
C             0.0550063202        0.8608523816        0.1820170886
C             0.5550063202       -0.3608523816        0.8179829114
C            -0.0550063202        0.3608523816        0.3179829114
C             0.4585094577        0.0248965896       -0.2055791742
C             0.0414905423        0.9751034104        0.2944208258
C             0.5414905423       -0.4751034104        0.7055791742
C            -0.0414905423        0.4751034104        0.2055791742
C             0.4508581425        0.8635178538       -0.2390627559
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