# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sa3098
_database_code_depnum_ccdc_archive 'CCDC 1037357'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   25.122(5)
_cell_length_b                   18.297(3)
_cell_length_c                   21.244(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.378(3)
_cell_angle_gamma                90
_cell_volume                     8894.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.63826(11) 0.47870(14) 0.54144(14)
C2 C 0.66211(11) 0.41881(14) 0.50442(13)
C3 C 0.66123(12) 0.46149(15) 0.43895(14)
H3 H 0.6620 0.4309 0.4015
C4 C 0.60570(12) 0.50854(15) 0.42067(15)
H4A H 0.5991 0.5420 0.3828
H4B H 0.5710 0.4795 0.4114
C5 C 0.62840(12) 0.54698(14) 0.49128(15)
H5 H 0.6030 0.5854 0.4956
C6 C 0.68794(12) 0.57241(14) 0.49801(14)
C7 C 0.72228(13) 0.63306(15) 0.52904(15)
H7 H 0.7092 0.6679 0.5513
C8 C 0.77566(14) 0.64068(16) 0.52626(15)
H8 H 0.7984 0.6818 0.5454
C9 C 0.79594(13) 0.58727(17) 0.49494(16)
H9 H 0.8323 0.5931 0.4937
C10 C 0.76282(13) 0.52520(16) 0.46545(15)
H10 H 0.7772 0.4887 0.4462
C11 C 0.70815(12) 0.51945(15) 0.46560(14)
C12 C 0.50364(12) 0.27854(15) 0.52053(18)
C13 C 0.50761(12) 0.21917(15) 0.57767(19)
C14 C 0.44510(14) 0.18239(17) 0.5444(2)
H14 H 0.4336 0.1549 0.5764
C15 C 0.40729(14) 0.24999(18) 0.5107(3)
H15A H 0.4114 0.2888 0.5435
H15B H 0.3664 0.2381 0.4846
C16 C 0.44002(12) 0.26640(17) 0.4636(2)
H16 H 0.4240 0.3066 0.4306
C17 C 0.43920(12) 0.19244(17) 0.4320(2)
C18 C 0.44155(13) 0.14051(18) 0.4808(2)
C19 C 0.44278(16) 0.06659(19) 0.4671(3)
H19 H 0.4437 0.0317 0.4994
C20 C 0.44256(16) 0.0462(2) 0.4052(3)
H20 H 0.4427 -0.0034 0.3956
C21 C 0.44210(16) 0.0968(2) 0.3558(3)
H21 H 0.4427 0.0811 0.3144
C22 C 0.44068(14) 0.17159(19) 0.3693(2)
H22 H 0.4407 0.2065 0.3374
C23 C 0.51507(12) 0.35738(16) 0.54652(17)
C24 C 0.51671(13) 0.38002(15) 0.60873(18)
C25 C 0.52040(15) 0.32556(17) 0.6624(2)
C26 C 0.52149(14) 0.25244(16) 0.64952(19)
C27 C 0.56149(16) 0.20527(17) 0.70184(19)
C28 C 0.59836(18) 0.23377(18) 0.76705(19)
C29 C 0.59680(19) 0.30966(19) 0.78098(19)
C30 C 0.55818(17) 0.35550(18) 0.7279(2)
C31 C 0.55215(15) 0.44147(16) 0.64333(18)
C32 C 0.57740(16) 0.42765(17) 0.71725(19)
C33 C 0.63442(17) 0.45087(17) 0.75811(17)
C34 C 0.67388(19) 0.40269(19) 0.81139(17)
C35 C 0.65541(19) 0.3348(2) 0.82333(17)
C36 C 0.69280(19) 0.2717(2) 0.83491(17)
C37 C 0.74989(18) 0.28037(19) 0.83577(16)
C38 C 0.76882(17) 0.35150(19) 0.82437(16)
C39 C 0.55721(13) 0.16483(15) 0.59562(18)
C40 C 0.80185(15) 0.34161(17) 0.78362(15)
C41 C 0.79818(13) 0.39194(16) 0.73333(15)
C42 C 0.76024(13) 0.45540(15) 0.72094(15)
C43 C 0.72812(16) 0.46535(17) 0.76044(16)
C44 C 0.73243(18) 0.41177(19) 0.81265(16)
C45 C 0.66791(16) 0.48880(15) 0.72652(16)
C46 C 0.64385(14) 0.50191(14) 0.65664(16)
C47 C 0.67774(12) 0.49472(13) 0.61606(14)
C48 C 0.73475(12) 0.47062(14) 0.64757(14)
C49 C 0.75694(11) 0.41558(14) 0.61414(14)
C50 C 0.79596(12) 0.36800(15) 0.66780(15)
C51 C 0.79890(11) 0.29343(15) 0.65545(15)
C52 C 0.80180(13) 0.24038(16) 0.70757(16)
C53 C 0.80449(13) 0.26386(17) 0.77088(16)
C54 C 0.76674(13) 0.17757(15) 0.67375(15)
C55 C 0.73504(13) 0.14069(15) 0.70451(15)
C56 C 0.77125(15) 0.22613(18) 0.80265(16)
C57 C 0.73769(15) 0.16450(16) 0.77029(16)
C58 C 0.68042(16) 0.15733(18) 0.76928(18)
C59 C 0.65853(19) 0.20987(18) 0.80083(18)
C60 C 0.64230(15) 0.12711(15) 0.70270(17)
C61 C 0.67600(13) 0.11768(14) 0.66265(16)
C62 C 0.65074(12) 0.13245(13) 0.59250(15)
C63 C 0.59019(12) 0.15601(14) 0.55854(16)
C64 C 0.58690(12) 0.21023(14) 0.50588(15)
C65 C 0.64465(12) 0.21846(14) 0.50821(14)
C66 C 0.68373(12) 0.17067(14) 0.56043(14)
C67 C 0.74038(12) 0.19209(14) 0.59983(15)
C68 C 0.76069(12) 0.26353(15) 0.58959(15)
C69 C 0.72283(11) 0.31037(14) 0.53910(13)
C70 C 0.66367(12) 0.28715(15) 0.49763(14)
C71 C 0.62580(12) 0.34923(14) 0.48310(13)
C72 C 0.72161(11) 0.38744(14) 0.55102(13)
C73 C 0.55121(12) 0.27025(14) 0.49373(15)
C74 C 0.57169(11) 0.34091(14) 0.48371(14)
C75 C 0.54885(11) 0.39610(15) 0.51665(15)
C76 C 0.58192(11) 0.45561(14) 0.54733(15)
C77 C 0.58441(13) 0.47822(15) 0.61374(16)
C78 C 0.58376(14) 0.15210(15) 0.66899(18)

#END
_chemical_name_systematic        'e1 '
_chemical_name_common            'e1 (IC60BA)'
_exptl_crystal_colour            black
_diffrn_ambient_temperature      '173.1500 K'
_chemical_formula_sum            C78H16
_exptl_crystal_recrystallization_method 
'slowly diffusing hexane into CS2 solution of e1'
_chemical_properties_physical    Efflorescent
