SUPPORT INFORMATION
Design of High-performance Chlorin Type Dyes for
Dye-sensitized Solar Cells
Yuan-chao Li†, Ya-qing Feng*†,Ya-ting Wang‡,Chen-cheng Fan†, Xiu-jun Liu†,
Xiang-gao Li†, Bao Zhang*†
Yuan-chao Li[a], Ya-qing Feng[a]*,Ya-ting Wang[b],Chen-cheng Fan[a], Xiu-jun Liu[a],
Xiang-gao Li[a], Bao Zhang[a]*
[a]School of Chemical Engineering and Technology, Tianjin University, Tianjin
300072, P. R. China
[b]School of Chemistry and Environment, South China Normal University, Guangzhou
510006,P.R. China
Correspondence to: Pro.Dr.Ya-qing Feng E-mail: yqfeng@tju.edu.cn
Dr. Bao Zhang E-mail:
baozhang@tju.edu.cn
Table S1.Electron density Difference Plots of Electron Transitions of Dye 2
(isovalue 0.0001au)a
408.2nm f=0.1568
412.6nm f=0.1715
H-2→L+2(37%)H→L+3(17%
H-3→L+1(43%)H-10→L(18%
)
)
H-4→L+1(9%)
H-3→L+2(11%) H→L+3(4%)
H-1→L+3(8%)
H-1→L+1(3%)H-1→L+3(3%)
H-10→L(4%) H-8→L(4%)
H-11→L(3%) H→L +1(3%)
LHE:30.3%
LHE:32.6%
413.8nm f=0.3075
444.5nm f=0.1835
H-10→L(19%) H→L+3(27%)
H-6→L(59%) H-5→L(13%)
H-8→L+1(13%)H-9→L(6%)
H-8→L(8%) H-3→L+1(3%)
H-2→L+2(9%)H→L+1(6%)
H-1→L+1(3%)
H-3→L+1(4%)H-1→L(4%)
LHE:50.7%
LHE:34.5%
447.4nm f=0.4798
457.1nm f=0.4386
H-8→L(25%)
H-6→L(17%) H→L+2(12%)
H-1→L+2(11%)
H-1→L+1(16%) H-4→L(10%)
H→L+1(15%)
H→L(7%) H-1→L+2(7%)
H-2→L+1(7%)
H-3→L+1(7%) H→L+1(6%)
H-5→L(6%)H→L+2(5%)
H-7→L(4%)H-1→L(4%)
H-9→L(5%)H-7→L(3%)
H→L(3%)
LHE:66.9%
LHE:63.6%
466.6nm f=0.1273
488.1nm f=0.1222
H-4→L(84%)
H-1→L+2(54%)
H-1→L+1(5%)
H-1→L+1(33%)
H→L+2（5%）
LHE:25.4%
LHE:24.5%
531nm f=0.1365
603nm f=0.1610
H-1→L+2(54%)
H→L(58%) H-1→L(15%)
H-1→L+1(33%)
H→L+1(12%)
H→L+2(5%)
H-1→L+1(10%)
LHE:27.0%
LHE:31.0%
a. Electron density moves from the green area to the red area. The excited states
with f larger than 0.1 and configurations which contribute more than 2% are shown.
Table S2.Electron density Difference Plots of Electron Transitions of Dye 3
(isovalue 0.0001au)a
417.0nm f=0.1454
422.2nm f=0.2560
H-8→L(72%)
H-6→L+1(30%)H-6→L(18%)
H-6→L+1(11%)
H-8→L(15%) H-2→L+2(8%)
H-1→L+2(6%)
H-1→L+2(7%)H→L+2(5%)
LHE:28.5%
LHE:44.5%
438.6nm f=0.2731
441.0nm f=0.1175
H-1→L+3(18%)H-1→L+2(17%
H-6→L(49%) H-1→L+3(24%)
) H→L+3(13%)H-5→L(6%)
H→L+3(9%) H→L+2(5%)
H-6→L(5%)H→L+2(5%)
H-8→L(4%)H-4→L+1(4%)
H-3→L+1(4%)H→L(4%)
LHE:46.7%
LHE:23.7%
447.8nm f=0.1452
451.7nm f=0.2382
H-3→L+1(32%) H-4→L(25%)
H→L+3(58%)
H-1→L+3(20%) H→L+2(10%)
H-1→L+2(15%)
H-6→L(7%) H-3→L+1(6%)
LHE:28.4%
LHE:42.2%
454.8nm f=0.2418
576.1nm f=0.1283
H-4→L(50%)
H-1→L+1(31%)
H→L+2(17%)
H-1→L(27%)
H-1→L+2(9%)
H→L+2（18%）
H-1→L+2(6%)
H→L(12%)
LHE:42.7%
LHE:25.6%
578.9nm f=0.1355
H→L(31%)
H→L+1(30%)
H-1→L+2(15%)
H-1→L(12%)
H→L+2(8%)
LHE:26.8%
a. Electron density moves from the green area to the red area. The excited states
with f larger than 0.1 and configurations which contribute more than 2% are shown.
Table S3.Electron density Difference Plots of Electron Transitions of Dye 5
(isovalue 0.001au)a
404.1nm f=0.1820
408.5nm f=0.2386
H→L+3(80%)
H→L+3(22%)H-2→L+2(19%)
H-6→L(4%)
H-9→L(14%) H-3→L+1(14%)
H-6→L(7%)H-1→L(4%)
H→L+1(4%)H→L+2(4%)
LHE:34.2%
LHE:42.3%
415.4nm f=0.2968
429.4nm f=0.1430
H-2→L+2(25%)H-8→L(21%)
H-5→L(78%) H→L+2(4%)
H-6→L(13%)H-3→L+1(11%)
H-10→L(3%)
H-1→L+2(6%)H-1→L(4%)
H→L+1(4%)
LHE:49.7%
LHE:28.1%
441.6nm f=0.5522
446.4nm f=0.2833
H-1→L+2(25%) H-1→L+1(16%)
H-6→L(47%) H-4→L(15%)
H-4→L(13%) H→L(10%)
H→L+2(11%) H→L+1(9%)
H-8→L(7%)H-7→L(4%)
H-1→L+2(5%)H-2→L+1(4%)
H-5→L(4%)H-2→L+1(4%)
H-1→L(4%)
LHE:71.9%
LHE:47.9%
454.6nm f=0.2418
H-4→L(67%)
H→L+2(9%)
H-1→L+1(4%)
H-6→L(4%)
LHE:42.7%
a. Electron density moves from the green area to the red area. The excited states
with f larger than 0.1 and configurations which contribute more than 2% are shown.
Cartesian coordinate of final optimized geometries of dyes 1-5 after adsorption
Dye1
C
0.72751960
3.23537328
0.42419720
C
1.61736665
4.26296784
0.56174475
C
2.93069824
3.70738289
0.37713649
N
2.83717905
2.35422762
0.15196212
C
1.49668965
2.04864343
0.15949393
C
2.16562095
-2.50374548
-1.00696744
C
1.12840804
-1.64558704
-0.79961448
C
1.69677715
-0.35649939
-0.49731401
N
3.08296236
-0.44682487
-0.53090319
C
3.38168805
-1.75488041
-0.80580520
C
0.95642996
0.78166130
-0.15515822
C
8.20370217
-1.13821803
-0.69337056
C
7.22912861
-2.30553489
-0.51440706
C
5.86085351
-1.63637299
-0.61319457
N
5.98655322
-0.27994955
-0.51127171
C
7.29925475
0.08402703
-0.60359332
C
4.67948001
-2.33543714
-0.82674184
C
6.59787312
4.72359472
-0.04760955
C
7.61109705
3.86953091
-0.35934802
C
7.03429210
2.55130669
-0.46108254
N
5.68337699
2.61135115
-0.25113814
C
5.38611146
3.94360700
0.01581827
C
4.12538188
4.46272274
0.32757881
C
7.80121800
1.37555775
-0.66385964
C
-0.53342979
0.65579244
-0.12907183
C
4.01664528
5.93216163
0.59538576
C
9.26039177
1.56838086
-0.97399616
C
4.75156437
-3.79954326
-1.15896085
C
4.21924316
6.87175626
-0.42699393
C
4.10557250
8.23804901
-0.17505291
C
3.78988327
8.71657018
1.10377659
C
3.58359600
7.77633656
2.12151883
C
3.69339654
6.40813217
1.87464802
C
9.65741531
1.84682353
-2.29010894
C
10.99992222
2.06141348
-2.60386220
C
11.98928873
2.01061197
-1.61410731
C
11.58767273
1.74141828
-0.29862548
C
10.24856996
1.52042657
0.01935123
C
4.30439348
-4.78791010
-0.27133905
C
4.33463230
-6.13694418
-0.62653283
C
4.81576627
-6.55016250
-1.87510167
C
5.25687296
-5.56134258
-2.76471217
C
5.22213504
-4.21237440
-2.41585902
C
-1.25819407
0.43339539
-1.31455862
C
-2.64292717
0.32295206
-1.29201182
C
-3.33192144
0.43223421
-0.07295937
C
-2.62081190
0.65293235
1.11832274
C
-1.23670618
0.76555491
1.08482165
O
9.13083632
-1.21344286
0.43061623
N
8.66067012
-2.13085597
1.35505783
C
7.63366159
-2.74385929
0.89763304
C
7.00737153
-3.80704405
1.72396321
C
6.09583758
-3.51370648
2.75354532
C
5.52941054
-4.51123831
3.54670108
C
5.87621812
-5.84159231
3.32100286
C
6.77968292
-6.17524253
2.31422638
C
7.33053082
-5.16139041
1.53398295
Cl
8.47340572
-5.60880009
0.27967729
Cl
5.64088882
-1.85115492
3.07632730
Zn
4.37925356
1.07515660
-0.25429230
C
13.44680676
2.21360165
-1.95525301
C
4.87852227
-8.01328547
-2.24423796
C
3.69988861
10.19896033
C
-4.78644936
0.32081343
-0.04277411
O
-5.49833863
0.13551819
-1.09760108
O
-5.46075736
0.40572006
1.05365938
H
-0.34988645
3.29201942
0.47057522
H
1.39875700
5.30489365
0.74046180
H
2.11189197
-3.55267698
-1.25371228
H
0.07382484
-1.87427117
-0.83673752
H
8.81517696
-1.14982899
-1.59728000
H
7.34346026
-3.13642465
-1.21212777
H
6.66261028
5.78514243
0.13701298
H
8.65949228
4.09746319
-0.47834056
1.37926619
H
4.45610149
6.52437378
-1.42841429
H
4.25904931
8.94418334
-0.98768333
H
3.33542922
8.11890290
3.12321525
H
3.53117184
5.69880727
2.68106422
H
8.90496755
1.90356362
-3.07234895
H
11.28107029
2.27655561
-3.63210982
H
12.33479475
1.70168211
0.49045783
H
9.96403040
1.30157026
1.04249237
H
3.92719356
-4.49722799
0.70427719
H
3.97913415
-6.88110598
0.08201057
H
5.62168275
-5.84954478
-3.74770475
H
5.54750152
-3.46304287
-3.13293272
H
-0.72275715
0.35713407
-2.25516403
H
-3.20230172
0.15771522
-2.20663866
H
-3.16331822
0.72855809
2.05464361
H
-0.68345467
0.93180512
2.00330297
H
4.83294258
-4.24015411
4.33156391
H
5.44275242
-6.62309349
3.93731644
H
7.06239602
-7.20561747
2.13323290
H
13.97991590
2.72432327
-1.14727478
H
13.95220490
1.25353269
-2.11927281
H
13.56673013
2.80497381
-2.86787396
H
4.13766240
-8.59820455
-1.69121744
H
4.70088131
-8.16479886
-3.31339070
H
5.86516239
-8.43597193
-2.01671824
H
3.30196780
10.74341625
0.51729096
H
3.05682083
10.40854358
2.23906490
H
4.68820278
10.62133295
1.60053448
O
-10.58673894
-2.70242654
0.68105413
Ti
-11.29572326
-1.64188699
-0.54295106
Ti
-9.18634532
-2.11149216
1.84504423
O
-10.33943615
-0.01977537
-0.03101773
O
-10.59388362
-1.53592399
-2.15378269
O
-12.76977554
-0.49934199
-0.37416962
O
-9.81817148
-0.43808341
2.63433751
O
-7.76159173
-1.39490533
0.69428141
O
-8.67617311
-3.21852480
2.91106660
Ti
-11.91015440
1.10131854
-0.36553469
Ti
-9.82954244
0.92416935
1.54748390
Ti
-9.87090076
0.21099053
-2.53181969
Ti
-7.20505347
0.12378597
0.09496148
O
-11.33426837
1.92893308
1.18169393
O
-11.23001749
1.49487760
-1.92988706
O
-8.16354678
1.39700014
0.97581808
O
-8.04105515
0.33911428
-1.71815561
O
-9.56419852
0.39278663
-4.11003028
H
-7.34656664
0.41999934
-2.39152744
C
0.89059578
3.22105804
0.44260443
C
1.82946332
4.21023499
0.52328554
Dye2
C
3.10898701
3.59332456
0.29716977
N
2.94515611
2.24212916
0.09656795
C
1.59515000
1.99996176
0.15579048
C
2.05549407
-2.64413028
-0.72384685
C
1.05967874
-1.72422658
-0.59566554
C
1.68565104
-0.45989822
-0.30179301
N
3.06389623
-0.62101448
-0.28415725
C
3.30273386
-1.95288090
-0.50311756
C
0.99602801
0.73764657
-0.06213190
C
8.14822344
-1.55287119
-0.42490594
C
7.12101441
-2.65837376
-0.16514568
C
5.78446143
-1.93628459
-0.31583061
N
5.97206350
-0.58469805
-0.32176508
C
7.30046556
-0.28815189
-0.43550643
C
4.56941865
-2.59443429
-0.47571103
C
6.81608925
4.40566890
-0.19541500
C
7.78728064
3.48690349
-0.45419344
C
7.15036978
2.19312709
-0.46517242
N
5.80500023
2.32932765
-0.25466904
C
5.57105912
3.68822982
-0.07647636
C
4.33742322
4.28454167
0.20857966
C
7.86070504
0.97149922
-0.58709213
C
4.30641354
5.76786352
0.41562904
C
9.32640060
1.07403120
-0.90804380
C
4.56784494
-4.08094905
-0.69170792
C
4.51165513
6.65622004
-0.65108339
C
4.47724024
8.03359746
-0.45029135
C
4.23834507
8.59131800
0.81780442
C
4.03314842
7.69640767
1.87662063
C
4.06470547
6.31369589
1.68167949
C
9.73759360
1.22681123
-2.23747711
C
11.08981298
1.35169910
-2.56671167
C
12.08490032
1.33664998
-1.58054632
C
11.66094610
1.18765908
-0.24840696
C
10.31563619
1.05726963
0.08561164
C
4.03493357
-4.96765090
0.25588098
C
3.99435309
-6.33816028
0.01211202
C
4.48311335
-6.89401658
-1.18260049
C
5.01174440
-6.00284913
-2.12616643
C
5.04875207
-4.62717207
-1.88870001
O
9.06496926
-1.58237107
0.71033177
N
8.55419373
-2.41139864
1.69454148
C
7.50377541
-3.01228955
1.27604107
C
6.83484896
-3.99316881
2.16838962
C
5.93031454
-3.59899398
3.16980931
C
5.32595570
-4.52024153
4.02475535
C
5.62580949
-5.87418344
3.89104841
C
6.52059366
-6.30704593
2.91469752
C
7.11011828
-5.36789670
2.07177822
Cl
8.24433558
-5.93731248
0.85961534
Cl
5.53484313
-1.90313683
3.37716951
Zn
4.42807754
0.86198130
-0.16984337
C
13.58458547
1.47279784
-1.90036952
C
4.41732472
-8.41498640
-1.40958205
C
4.21278425
10.12041826
0.99495541
H
-0.17754553
3.31997741
0.56499681
H
1.66586515
5.26145829
0.70647175
H
1.95587976
-3.69493382
-0.94747911
H
-0.00237787
-1.88702357
-0.70044813
H
8.76333421
-1.66189848
-1.31971415
H
7.19718006
-3.54188658
-0.80049791
H
6.92946812
5.47338332
-0.08374054
H
8.84415820
3.65792866
-0.59225409
H
4.69330133
6.26053347
-1.64625457
H
4.63696984
8.68437821
-1.30511130
H
3.84876634
8.06826439
2.87797848
H
3.90694491
5.64985176
2.52695726
H
8.99066595
1.25359113
-3.02674360
H
11.35601867
1.46549267
-3.61143126
H
12.39419426
1.16828940
0.55272956
H
10.02698995
0.92911256
1.12298941
H
3.64843944
-4.57714145
1.19232511
H
3.57256618
-6.98519282
0.77541912
H
5.39524024
-6.37105838
-3.07072640
H
5.44286387
-3.96467973
-2.65524911
H
4.63752810
-4.17248396
4.78618335
H
5.16274143
-6.59641756
4.55622163
H
6.76712649
-7.35658550
2.80539798
C
-0.48472759
0.66531274
-0.03824545
C
-1.27263651
0.01453949
0.88358936
H
-0.86011348
-0.50519792
1.73910365
C
-2.92246744
0.86136434
-0.58646067
C
-2.65406124
0.12603046
0.57881481
C
-4.29164728
0.97573767
-0.88409611
S
-4.11151654
-0.43988022
1.33163159
S
-1.44273071
1.42406236
-1.31817837
C
-6.49779385
0.23257307
0.06504423
O
-7.23481816
0.76720678
-0.84778305
O
-7.14828905
-0.39088111
0.99151590
C
-5.06661773
0.32246072
0.06194858
H
-4.72238979
1.49445995
-1.73159345
C
5.58354908
10.70800895
0.58218105
H
5.82783449
10.47994869
-0.45959111
H
5.57957236
11.79830924
0.69193544
H
6.38650845
10.30670146
1.20920407
C
3.93128825
10.53611943
2.45122994
H
2.95730812
10.17542549
2.79819663
H
4.69892670
10.16393547
3.13767354
H
3.92375919
11.62817161
2.52739013
C
3.10584241
10.72459596
0.09823616
H
3.27062999
10.50122352
-0.95994602
H
2.12117149
10.33230840
0.37289113
H
3.08003145
11.81461970
0.20792916
C
14.32918379
0.20511012
-1.41802672
H
14.21590112
0.05182116
-0.34093524
H
13.94850606
-0.68854698
-1.92339187
H
15.40079074
0.28694766
-1.63308979
C
13.84875445
1.64112451
-3.40877754
H
13.36622598
2.53866207
-3.80959965
H
14.92480035
1.73862653
-3.58538240
H
13.49775917
0.77772689
-3.98355122
C
14.15648685
2.71147276
-1.17038799
H
13.65154502
3.62666561
-1.49687482
H
14.04003901
2.63493188
-0.08542041
H
15.22602445
2.81935751
-1.38357997
C
5.21624098
-9.13649572
-0.29771725
H
6.26609242
-8.82576321
-0.30515331
H
4.81088526
-8.92517026
0.69659390
H
5.18019808 -10.22151001
-0.44673036
C
5.00806741
-8.82906824
-2.77072115
H
4.94146556
-9.91575033
-2.88588683
H
4.46406140
-8.37649262
-3.60630709
H
6.06385062
-8.55234129
-2.85852713
C
2.94148388
-8.87758395
-1.36180458
H
2.35201770
-8.38959722
-2.14492507
H
2.87646364
-9.96091545
-1.51330897
H
2.47374381
-8.64759023
-0.39979943
O
-10.43083099
-4.33681487
0.30933008
Ti
-10.92977481
-2.80257920
0.16766462
O
-11.50896909
-1.96675200
1.83754996
O
-12.36245124
-2.53474598
-1.07431399
O
-9.50868777
-1.53976501
-0.33303788
Ti
-11.49981660
-0.22418274
1.82309801
Ti
-13.05761161
-0.93564942
-1.36519465
Ti
-8.91494444
0.01546195
0.12262783
O
-12.98411000
0.80879105
2.19495852
O
-12.05621314
0.01375130
0.01291712
O
-9.82918842
0.48090944
1.62751267
O
-12.37253324
0.13180982
-2.58547831
O
-14.50153687
-0.12312868
-0.49063847
O
-9.77498955
1.31632989
-1.14524003
Ti
-13.60229867
1.11957381
0.48259901
Ti
-11.61471972
1.73327336
-1.82320245
O
-12.93406073
2.38723281
-0.52309238
O
-11.32380177
2.84819346
-2.95946607
H
-9.08609412
1.79457429
-1.63397443
C
0.84813779
3.33261846
0.13259963
C
1.76454710
4.34023439
0.23800744
C
3.06440638
3.73891551
0.11345522
Dye3
N
2.93625712
2.37895068
-0.04533180
C
1.58802796
2.11169901
-0.05003415
C
2.15257533
-2.51788980
-0.95009477
C
1.13537229
-1.62472558
-0.80180204
C
1.73307791
-0.33372388
-0.56937184
N
3.11599138
-0.45957790
-0.58129960
C
3.38492464
-1.78873010
-0.77893798
C
1.02012626
0.84254155
-0.30204297
C
8.21943477
-1.29451033
-0.62368933
C
7.20992291
-2.42307038
-0.39702445
C
5.86317554
-1.72383870
-0.55626376
N
6.02389212
-0.36844644
-0.52371498
C
7.34777941
-0.04485625
-0.60841481
C
4.66620270
-2.40224942
-0.75264214
C
6.76721063
4.63201813
-0.27148276
C
7.76111425
3.73737018
-0.52529265
C
7.14883157
2.43239965
-0.58119965
N
5.79640634
2.53884848
-0.40142096
C
5.53258264
3.88940681
-0.19970539
C
4.28102996
4.45763311
0.05894546
C
7.88629938
1.22865363
-0.71714121
C
-0.47058931
0.75405770
-0.28448124
C
4.20932182
5.93921408
0.26459448
C
9.35636659
1.36768919
-1.00342347
C
4.70512516
-3.88244811
-1.01145017
C
4.46362353
6.83129876
-0.78787521
C
4.38467535
8.20941364
-0.59111212
C
4.05387142
8.74628306
0.66009324
C
3.79588984
7.85280035
1.70821038
C
3.87048910
6.47380259
1.51680372
C
9.79030373
1.56187271
-2.32300357
C
11.14477211
1.72496639
-2.61530709
C
12.10957210
1.70516887
-1.60035686
C
11.67101423
1.52025716
-0.28218018
C
10.31966275
1.35069837
0.01487277
C
4.22786487
-4.81549388
-0.08071461
C
4.22791741
-6.18038460
-0.37051329
C
4.70764306
-6.66453368
-1.59395264
C
5.17971016
-5.73073703
-2.52619592
C
5.17553186
-4.36612260
-2.24291795
C
-1.19762801
0.43337445
-1.44336493
C
-2.58498835
0.35021907
-1.41254576
C
-3.29317080
0.58694748
-0.22683250
C
-2.57599261
0.91751507
0.94996030
C
-1.17879492
0.99609578
0.90328132
O
9.13110144
-1.33708435
0.51350901
N
8.61877140
-2.18369830
1.48247250
C
7.57929900
-2.79010796
1.04513852
C
6.90750748
-3.78423236
1.92047752
C
5.98377229
-3.40519243
2.91031940
C
5.37273153
-4.33796219
3.74786104
C
5.68599742
-5.68836195
3.60842479
C
6.60051445
-6.10600969
2.64377728
C
7.19604227
-5.15572999
1.81767372
Cl
8.35066904
-5.70726220
0.61695332
Cl
5.57132752
-1.71429066
3.12470009
Zn
4.45002932
1.04046322
-0.35876543
C
13.57920934
1.85206170
-1.91721573
C
4.73645005
-8.14476458
-1.89224473
C
4.00156613
10.23994850
C
-4.75474152
0.47953255
-0.25332956
O
-5.38813524
0.19437920
-1.33897852
O
-5.48968018
0.65364327
0.77902997
H
-0.22755898
3.42688369
0.14813617
H
1.57250021
5.39565284
0.35807187
H
2.07462578
-3.57774742
-1.13590801
H
0.07669974
-1.83437724
-0.83278387
H
8.83984959
-1.36958219
-1.51842092
H
7.31093126
-3.29599801
-1.04380747
H
6.85861648
5.69843632
-0.13191141
H
8.81767780
3.93053241
-0.63280476
H
4.71316669
6.43861728
-1.76928690
H
4.57762341
8.87873565
-1.42607053
H
3.53426164
8.24104007
2.68958105
H
3.66847217
5.80170780
2.34579968
0.87800951
H
9.05783347
1.59367328
-3.12539339
H
11.45485167
1.87523372
-3.64673680
H
12.39847382
1.50605531
0.52584816
H
10.00637966
1.19605793
1.04140316
H
3.85034369
-4.46901291
0.87638380
H
3.84957375
-6.88102761
0.36974470
H
5.54495174
-6.07484882
-3.49082113
H
5.52476431
-3.66008727
-2.99198777
H
-0.66533641
0.25663141
-2.37181628
H
-3.14473245
0.10574212
-2.30854726
H
-0.63528716
1.24140536
1.80861185
H
4.66860497
-4.00201669
4.50015583
H
5.21759849
-6.41959976
4.25984455
H
6.85738132
-7.15266355
2.53028636
H
14.11302303
2.36605648
-1.11196164
H
14.05558216
0.87212773
-2.04700894
H
13.73605356
2.41515853
-2.84209621
H
3.97524741
-8.68365493
-1.32045984
H
4.56577182
-8.34280049
-2.95487145
H
5.70948956
-8.58081198
-1.63357022
H
3.71167310
10.76808914
-0.03534972
H
3.28892233
10.50564601
1.66449720
H
4.98119333
10.63003521
1.18181073
C
-3.20716398
1.18230103
2.21204514
N
-3.62791959
1.41949182
3.26977768
O
-10.38026916
2.38544360
-0.29094071
Ti
-9.96668063
1.19838379
-1.51007161
Ti
-9.88585367
1.88367968
1.51642387
O
-11.15217308
0.34063728
-2.63033485
O
-10.22870274
-0.31952096
-0.40448626
O
-8.16096444
1.03111127
-1.64887836
O
-11.01458456
0.47236145
2.10688659
O
-8.05203786
1.11511303
1.19207594
O
-9.76871817
3.10644637
2.56968327
Ti
-11.42575248
-1.21833412
-1.66599141
Ti
-11.22270876
-0.99531951
1.12617123
Ti
-7.16207455
0.19440400
-0.37360122
O
-10.31217844
-2.55779656
-1.76615192
O
-12.49488722
-1.34634625
-0.19993217
O
-10.11979436
-2.34543324
1.30520374
O
-7.58831983
-1.46599222
-0.29842824
Ti
-9.05589181
-2.76452745
-0.26155415
O
-8.46211329
-4.26693543
-0.20331356
H
-7.37794457
1.35172071
1.85071437
C
0.84813779
3.33261846
0.13259963
C
1.76454710
4.34023439
0.23800744
C
3.06440638
3.73891551
0.11345522
N
2.93625712
2.37895068
-0.04533180
C
1.58802796
2.11169901
-0.05003415
Dye4
C
2.15257533
-2.51788980
-0.95009477
C
1.13537229
-1.62472558
-0.80180204
C
1.73307791
-0.33372388
-0.56937184
N
3.11599138
-0.45957790
-0.58129960
C
3.38492464
-1.78873010
-0.77893798
C
1.02012626
0.84254155
-0.30204297
C
8.21943477
-1.29451033
-0.62368933
C
7.20992291
-2.42307038
-0.39702445
C
5.86317554
-1.72383870
-0.55626376
N
6.02389212
-0.36844644
-0.52371498
C
7.34777941
-0.04485625
-0.60841481
C
4.66620270
-2.40224942
-0.75264214
C
6.76721063
4.63201813
-0.27148276
C
7.76111425
3.73737018
-0.52529265
C
7.14883157
2.43239965
-0.58119965
N
5.79640634
2.53884848
-0.40142096
C
5.53258264
3.88940681
-0.19970539
C
4.28102996
4.45763311
0.05894546
C
7.88629938
1.22865363
-0.71714121
C
-0.47058931
0.75405770
-0.28448124
C
4.20932182
5.93921408
0.26459448
C
9.35636659
1.36768919
-1.00342347
C
4.70512516
-3.88244811
-1.01145017
C
4.46362353
6.83129876
-0.78787521
C
4.38467535
8.20941364
-0.59111212
C
4.05387142
8.74628306
0.66009324
C
3.79588984
7.85280035
1.70821038
C
3.87048910
6.47380259
1.51680372
C
9.79030373
1.56187271
-2.32300357
C
11.14477211
1.72496639
-2.61530709
C
12.10957210
1.70516887
-1.60035686
C
11.67101423
1.52025716
-0.28218018
C
10.31966275
1.35069837
0.01487277
C
4.22786487
-4.81549388
-0.08071461
C
4.22791741
-6.18038460
-0.37051329
C
4.70764306
-6.66453368
-1.59395264
C
5.17971016
-5.73073703
-2.52619592
C
5.17553186
-4.36612260
-2.24291795
C
-1.19762801
0.43337445
-1.44336493
C
-2.58498835
0.35021907
-1.41254576
C
-3.29317080
0.58694748
-0.22683250
C
-2.57599261
0.91751507
0.94996030
C
-1.17879492
0.99609578
0.90328132
O
9.13110144
-1.33708435
0.51350901
N
8.61877140
-2.18369830
1.48247250
C
7.57929900
-2.79010796
1.04513852
C
6.90750748
-3.78423236
1.92047752
C
5.98377229
-3.40519243
2.91031940
C
5.37273153
-4.33796219
3.74786104
C
5.68599742
-5.68836195
3.60842479
C
6.60051445
-6.10600969
2.64377728
C
7.19604227
-5.15572999
1.81767372
Cl
8.35066904
-5.70726220
0.61695332
Cl
5.57132752
-1.71429066
3.12470009
Zn
4.45002932
1.04046322
-0.35876543
C
13.57920934
1.85206170
-1.91721573
C
4.73645005
-8.14476458
-1.89224473
C
4.00156613
10.23994850
C
-4.75474152
0.47953255
-0.25332956
O
-5.38813524
0.19437920
-1.33897852
O
-5.48968018
0.65364327
0.77902997
H
-0.22755898
3.42688369
0.14813617
H
1.57250021
5.39565284
0.35807187
H
2.07462578
-3.57774742
-1.13590801
H
0.07669974
-1.83437724
-0.83278387
H
8.83984959
-1.36958219
-1.51842092
H
7.31093126
-3.29599801
-1.04380747
H
6.85861648
5.69843632
-0.13191141
H
8.81767780
3.93053241
-0.63280476
H
4.71316669
6.43861728
-1.76928690
H
4.57762341
8.87873565
-1.42607053
H
3.53426164
8.24104007
2.68958105
H
3.66847217
5.80170780
2.34579968
H
9.05783347
1.59367328
-3.12539339
H
11.45485167
1.87523372
-3.64673680
0.87800951
H
12.39847382
1.50605531
0.52584816
H
10.00637966
1.19605793
1.04140316
H
3.85034369
-4.46901291
0.87638380
H
3.84957375
-6.88102761
0.36974470
H
5.54495174
-6.07484882
-3.49082113
H
5.52476431
-3.66008727
-2.99198777
H
-0.66533641
0.25663141
-2.37181628
H
-0.63528716
1.24140536
1.80861185
H
4.66860497
-4.00201669
4.50015583
H
5.21759849
-6.41959976
4.25984455
H
6.85738132
-7.15266355
2.53028636
H
14.11302303
2.36605648
-1.11196164
H
14.05558216
0.87212773
-2.04700894
H
13.73605356
2.41515853
-2.84209621
H
3.97524741
-8.68365493
-1.32045984
H
4.56577182
-8.34280049
-2.95487145
H
5.70948956
-8.58081198
-1.63357022
H
3.71167310
10.76808914
-0.03534972
H
3.28892233
10.50564601
1.66449720
H
4.98119333
10.63003521
1.18181073
C
-3.20716398
1.18230103
2.21204514
N
-3.62791959
1.41949182
3.26977768
O
-10.38026916
2.38544360
-0.29094071
Ti
-9.96668063
1.19838379
-1.51007161
Ti
-9.88585367
1.88367968
1.51642387
O
-11.15217308
0.34063728
-2.63033485
O
-10.22870274
-0.31952096
-0.40448626
O
-8.16096444
1.03111127
-1.64887836
O
-11.01458456
0.47236145
2.10688659
O
-8.05203786
1.11511303
1.19207594
O
-9.76871817
3.10644637
2.56968327
Ti
-11.42575248
-1.21833412
-1.66599141
Ti
-11.22270876
-0.99531951
1.12617123
Ti
-7.16207455
0.19440400
-0.37360122
O
-10.31217844
-2.55779656
-1.76615192
O
-12.49488722
-1.34634625
-0.19993217
O
-10.11979436
-2.34543324
1.30520374
O
-7.58831983
-1.46599222
-0.29842824
Ti
-9.05589181
-2.76452745
-0.26155415
O
-8.46211329
-4.26693543
-0.20331356
H
-7.37794457
1.35172071
1.85071437
C
-3.37991095
0.00302425
-2.68500551
N
-3.97868381
-0.25849912
-3.64348169
Dye5
C
0.85330000
3.25940800
0.27327500
C
1.75129800
4.27949100
0.40757100
C
3.06223600
3.70699200
0.25082100
N
2.95637600
2.35207700
0.04013100
C
1.61453500
2.06348400
0.03188100
C
2.24010800
-2.52216300
-1.02793000
C
1.21352700
-1.64396700
-0.86045700
C
1.79699200
-0.36296900
-0.55510300
N
3.17943200
-0.47402000
-0.55165000
C
3.46414500
-1.79030300
-0.80410700
C
1.07212400
0.79504200
-0.25953100
C
8.29036900
-1.23711800
-0.59227100
C
7.29397400
-2.38628700
-0.41598800
C
5.93903200
-1.69965100
-0.56249400
N
6.08145800
-0.34486500
-0.48450400
C
7.40180400
-0.00053700
-0.54584500
C
4.75166300
-2.38806800
-0.78904400
C
6.75317600
4.65952500
-0.09185400
C
7.76205100
3.78474700
-0.35816800
C
7.16886900
2.47352600
-0.44971100
N
5.81365900
2.55713700
-0.27753700
C
5.52913100
3.89844600
-0.04646700
C
4.26736500
4.44345100
0.21936500
C
7.92307100
1.28297000
-0.61103100
C
-0.41737700
0.68675700
-0.25750000
C
4.17482000
5.91864300
0.46038200
C
9.39410500
1.44897000
-0.87739700
C
4.81184600
-3.85766700
-1.09780100
C
4.41457900
6.83766100
-0.57240500
C
4.31549000
8.20947800
-0.34515600
C
3.97808200
8.71352400
0.91818800
C
3.73507400
7.79342100
1.94626500
C
3.83022500
6.41992400
1.72436800
C
9.83979300
1.68599300
-2.18590000
C
11.19536100
1.87385500
-2.45807300
C
12.14913600
1.83671100
-1.43340600
C
11.69864400
1.60885700
-0.12592000
C
10.34643400
1.41447500
0.15083300
C
4.32843300
-4.82667100
-0.20774200
C
4.34888900
-6.18093800
-0.54308400
C
4.85563900
-6.61847700
-1.77315100
C
5.33317900
-5.64883000
-2.66505100
C
5.30880300
-4.29467000
-2.33626000
C
-1.14773800
0.54002600
-1.44143600
C
-2.53492300
0.44304200
-1.44327100
C
-3.27056100
0.49307500
-0.24217000
C
-2.53644000
0.64418300
0.95174400
C
-1.14831500
0.73725800
0.93354000
O
9.18968900
-1.30637600
0.55391600
N
8.68052400
-2.19550600
1.48544100
C
7.65473400
-2.80076100
1.01532300
C
6.98789000
-3.83421000
1.84781700
C
6.05226000
-3.50159800
2.84329700
C
5.44593300
-4.47102400
3.64182400
C
5.77614500
-5.81180300
3.45656900
C
6.70263700
-6.18389600
2.48473400
C
7.29304000
-5.19771300
1.69797400
Cl
8.46285100
-5.69269800
0.48704400
Cl
5.61748500
-1.82487500
3.11464200
Zn
4.48810800
1.04030600
-0.28893100
C
13.62031800
2.01049800
-1.72889200
C
4.90672500
-8.08747000
-2.12005300
C
3.90344200
10.20131400
C
-4.73551500
0.38956800
-0.23364000
O
-5.42368400
0.25559000
-1.30634000
O
-5.41064400
0.42702300
0.85957600
H
-0.22438300
3.32911000
0.30870300
H
1.54145900
5.32534300
0.57301100
H
2.17580500
-3.57231800
-1.26668600
H
0.15630700
-1.85585500
-0.92781200
H
8.92238700
-1.27374400
-1.48127100
H
7.41332000
-3.23338000
-1.09313100
H
6.82829600
5.72371200
0.07242900
H
8.81646200
3.99548300
-0.45301600
H
4.66872500
6.47034100
-1.56242400
H
4.49750300
8.89984700
-1.16536000
H
3.46898900
8.15593900
2.93622000
H
3.63947400
5.72660000
2.53841400
H
9.11578600
1.73153500
-2.99526300
H
11.51489900
2.05727200
-3.48121800
1.16769800
H
12.41738300
1.58026400
0.68952600
H
10.02367100
1.22675300
1.16887300
H
3.93130400
-4.51680800
0.75398400
H
3.96547000
-6.91004000
0.16652000
H
5.71860400
-5.95626600
-3.63421400
H
5.66255600
-3.56016600
-3.05520700
H
4.73196600
-4.17038400
4.39975400
H
5.31155800
-6.57138800
4.07759200
H
6.97271400
-7.22274900
2.33579000
H
14.13340700
2.53216900
-0.91500500
H
14.11606100
1.03954000
-1.85338800
H
13.78023100
2.57850800
-2.65017000
H
4.13675000
-8.65231200
-1.58624100
H
4.76499300
-8.25090200
-3.19276600
H
5.87719100
-8.52318100
-1.85128400
H
3.54953200
10.73876500
0.28254500
H
3.23073800
10.43526500
1.99801900
H
4.88956400
10.60999400
1.42202100
F
-3.14353000
0.30767600
-2.62216500
F
-0.51207500
0.49127600
-2.61814900
F
-0.51192100
0.87341300
2.10177400
F
-3.14281400
0.69557500
2.13504300
O
-9.74194500
3.87098600
1.22151900
Ti
-9.88581400
O
-10.42198800
2.34237600
2.12344100
0.70657500
-1.19190700
O
-11.05818900
1.23480200
1.74913000
O
-8.21063600
1.39979700
0.48986100
Ti
-9.92975900
0.57659500
-1.78167900
Ti
-11.28701200
-0.48226400
1.39379200
Ti
-7.13708700
0.15189900
-0.13182300
O
-11.10426700
-0.53541800
-2.59469900
O
-10.25349000
-0.45749600
-0.26847000
O
-8.03222200
0.32537800
-2.01420000
O
-10.19981600
-1.67814400
2.06112500
O
-12.54343200
-1.28424600
0.23916600
O
-7.63437400
-1.46319500
0.27890600
Ti
-11.46440400
-1.70188800
-1.15089200
Ti
-9.11013000
-2.62720100
0.75698100
O
-10.37610300
-2.99276800
-0.74727700
O
-8.53597100
-4.01234900
1.36077400
H
-7.53300100
-0.08329000
-2.73596400