# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sps1_a
_database_code_depnum_ccdc_archive 'CCDC 1579296'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.3190(7)
_cell_length_b                   17.7676(16)
_cell_length_c                   20.0174(17)
_cell_angle_alpha                92.141(4)
_cell_angle_beta                 99.217(4)
_cell_angle_gamma                93.398(4)
_cell_volume                     2912.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
SI1 Si 0.517853 0.344684 0.616275
S1 S 1.37781 0.877199 1.05079
S2 S 0.988486 0.883235 0.894965
S3 S 1.02858 0.528668 0.902779
N13 N 1.05125 0.620227 0.914193
F1 F 0.646269 0.716951 0.701209
N14 N 0.897692 0.526317 0.832648
S3' S 0.651873 0.824195 0.707955
N13' N 0.792045 0.821592 0.77491
N14' N 0.651845 0.732267 0.699737
F1' F 0.898183 0.531793 0.827754
S4 S 0.517928 0.583481 0.640893
S5 S 0.232493 0.496622 0.496598
S6 S -0.082509 0.58557 0.324916
F2 F 0.042819 0.268605 0.388059
C1 C 1.32826 0.969542 1.04579
C2 C 1.20491 0.982534 0.994433
H2A H 1.16571 1.03044 0.983535
C3 C 1.14383 0.911136 0.959359
C4 C 1.22612 0.850254 0.985017
C5 C 1.16734 0.77902 0.95136
H5A H 1.21171 0.732211 0.962616
C6 C 1.03531 0.787606 0.899486
C7 C 0.941787 0.730325 0.852847
C8 C 0.83585 0.750534 0.798683
H8A H 0.821186 0.802413 0.79155
C9 C 0.744085 0.692727 0.751205
C10 C 0.755572 0.618643 0.755121
C11 C 0.866942 0.599932 0.813654
C12 C 0.956064 0.655039 0.86067
H12A H 1.02754 0.638997 0.898585
C15 C 0.662496 0.557023 0.708148
C16 C 0.672573 0.481681 0.707308
H16A H 0.745148 0.45694 0.739566
C17 C 0.565793 0.44356 0.654332
C18 C 0.48007 0.491172 0.615977
C19 C 0.365633 0.458172 0.55517
C20 C 0.36709 0.38064 0.546553
C21 C 0.249615 0.353001 0.489002
H21A H 0.232055 0.300954 0.475468
C22 C 0.166692 0.40658 0.455901
C23 C 0.046225 0.40033 0.39594
C24 C -0.011303 0.330332 0.363388
C25 C -0.124859 0.320965 0.305013
H25A H -0.157491 0.270846 0.287925
C26 C -0.194901 0.379549 0.269432
C27 C -0.137498 0.454321 0.298722
C28 C -0.017486 0.461163 0.361459
N29 N 0.016865 0.533124 0.37985
N30 N -0.182034 0.519246 0.274765
C31 C -0.310711 0.366025 0.208996
S7 S -0.378181 0.274259 0.180364
S8 S -0.638624 0.41174 0.045856
S7' S -0.407379 0.442292 0.161278
S8' S -0.615273 0.243826 0.063793
C32 C -0.380101 0.412016 0.175659
H32A H -0.36003 0.464481 0.187079
C32' C -0.364998 0.302556 0.164793
H32B H -0.309898 0.257234 0.16922
C35 C -0.60919 0.268609 0.052389
H35A H -0.611048 0.216384 0.040016
C35' C -0.646548 0.383141 0.052207
H35B H -0.694414 0.428865 0.03974
C33 C -0.511447 0.3807 0.109357
C34 C -0.503879 0.307464 0.113348
C36 C -0.697737 0.317405 0.018991
C37 C 1.42822 1.03367 1.09096
H37A H 1.49039 1.06496 1.06269
H37B H 1.35227 1.06628 1.10977
C38 C 1.54785 1.005 1.14971
H38A H 1.63259 0.977555 1.13136
H38B H 1.48843 0.969404 1.1755
C39 C 1.63037 1.07193 1.19783
H39A H 1.68301 1.10954 1.17157
H39B H 1.54696 1.09694 1.21923
C40 C 1.75903 1.04239 1.25286
H40A H 1.83559 1.0132 1.23088
H40B H 1.70395 1.00777 1.28097
C41 C 1.85689 1.1067 1.29921
H41A H 1.78344 1.14579 1.30966
H41B H 1.94247 1.13055 1.2763
C42 C 1.93591 1.07145 1.36549
H42A H 1.99884 1.11099 1.39589
H42B H 1.85015 1.04816 1.38779
H42C H 2.00856 1.03298 1.35457
C43 C -0.829552 0.303192 -0.044605
H43A H -0.933294 0.32258 -0.035303
H43B H -0.795478 0.331043 -0.082475
C44 C -0.857079 0.218512 -0.065416
H44A H -0.888649 0.190341 -0.027261
H44B H -0.754363 0.199298 -0.076099
C45 C -0.992958 0.205371 -0.128129
H45A H -1.09769 0.221216 -0.116611
H45B H -0.965053 0.236055 -0.165447
C46 C -1.01053 0.121126 -0.151016
H46A H -1.03496 0.090785 -0.112942
H46B H -0.905722 0.105954 -0.162973
C47 C -1.14727 0.103987 -0.212689
H47A H -1.17439 0.048846 -0.217766
H47B H -1.24636 0.128549 -0.20426
C48 C -1.0983 0.131771 -0.278988
H48A H -1.18853 0.119669 -0.316446
H48B H -1.07358 0.186521 -0.274611
H48C H -1.00161 0.106813 -0.288118
C49 C 0.400436 0.281068 0.668149
H49A H 0.32233 0.311596 0.687865
H49B H 0.335728 0.241786 0.637049
C50 C 0.501878 0.241599 0.725821
H50A H 0.584317 0.212163 0.706807
C51 C 0.591411 0.298201 0.781774
H51A H 0.683536 0.274065 0.808375
H51B H 0.63669 0.342458 0.760633
C52 C 0.476725 0.324493 0.829121
H52A H 0.451195 0.282655 0.857824
H52B H 0.37319 0.337849 0.801811
C53 C 0.553112 0.393395 0.874802
H53A H 0.606994 0.429283 0.847373
H53B H 0.465533 0.419355 0.892538
C54 C 0.678569 0.371289 0.93449
H54A H 0.723762 0.416683 0.962041
H54B H 0.625305 0.33657 0.962352
H54C H 0.766753 0.346497 0.917191
C55 C 0.386115 0.186061 0.757622
H55A H 0.445529 0.165303 0.799014
H55B H 0.292475 0.212369 0.76979
C56 C 0.325697 0.121434 0.702585
H56A H 0.252159 0.084904 0.720274
H56B H 0.267386 0.14286 0.661954
H56C H 0.419675 0.09603 0.691031
C57 C 0.697805 0.305255 0.586722
H57A H 0.74453 0.346793 0.56267
H57B H 0.776682 0.300685 0.62877
C58 C 0.714454 0.233284 0.543069
H58A H 0.716877 0.263278 0.501912
C59 C 0.545079 0.195938 0.51324
H59A H 0.458403 0.228967 0.522188
H59B H 0.52729 0.147042 0.533964
C60 C 0.541182 0.183645 0.43587
H60A H 0.651986 0.173884 0.42702
H60B H 0.507781 0.229986 0.412953
C61 C 0.420557 0.116183 0.406377
H61A H 0.462689 0.089671 0.369053
H61B H 0.31336 0.134802 0.387884
C62 C 0.400387 0.060717 0.463325
H62A H 0.324207 0.01808 0.444744
H62B H 0.506608 0.042071 0.481145
H62C H 0.35765 0.087091 0.499929
C63 C 0.894841 0.214739 0.545021
H63A H 0.944674 0.247345 0.513784
H63B H 0.955495 0.226286 0.591343
C64 C 0.911679 0.131768 0.524877
H64A H 1.0274 0.122767 0.526854
H64B H 0.864608 0.099239 0.556234
H64C H 0.853787 0.120298 0.478676

#END

_chemical_name_systematic        
7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(6-fluoro-4-(5-hexylthieno[3,2-b]thiophen-2-yl)benzo[c][1,2,5]thiadiazole)
_exptl_crystal_colour            Purple
_exptl_crystal_description       Plate
_diffrn_ambient_temperature      100
_chemical_formula_moiety         'C60 H68 F2 N4 S8 Si'
_chemical_formula_sum            'C60 H68 F2 N4 S8 Si'
_chemical_melting_point          436
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform, acetonitrile'
