# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1991642'
loop_
_audit_author_name
_audit_author_address
'Hidehiro Uekusa'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-03 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H56'
_chemical_formula_sum            'C70 H56'
_chemical_formula_weight         897.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.80384(16)
_cell_length_b                   9.18711(17)
_cell_length_c                   30.3074(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.5951(10)
_cell_angle_gamma                90
_cell_volume                     2435.10(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    15120
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      68.17

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52552
_diffrn_reflns_av_unetI/netI     0.1778
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         5.033
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             52552
_reflns_number_gt                24533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2018/8 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         52552
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2787
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3102(5) -0.1197(5) 0.49249(16) 0.0292(14) Uani 1 1 d . . . . .
H1 H 1.391042 -0.117484 0.516125 0.035 Uiso 1 1 calc R U . . .
C2 C 1.2818(6) -0.2444(5) 0.46846(17) 0.0338(14) Uani 1 1 d . . . . .
H2 H 1.341768 -0.328707 0.475927 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1626(6) -0.2496(5) 0.43210(17) 0.0324(14) Uani 1 1 d . . . . .
H3 H 1.143625 -0.337170 0.415751 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0772(6) -0.1301(5) 0.42102(16) 0.0310(14) Uani 1 1 d . . . . .
H4 H 0.999326 -0.134558 0.396607 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1017(6) 0.0038(5) 0.44546(17) 0.0271(13) Uani 1 1 d . . . . .
C6 C 1.2195(6) 0.0072(5) 0.48237(17) 0.0268(13) Uani 1 1 d . . . . .
C7 C 1.2401(5) 0.1335(5) 0.50730(16) 0.0270(13) Uani 1 1 d . . . . .
H7 H 1.319842 0.136977 0.531225 0.032 Uiso 1 1 calc R U . . .
C8 C 1.1462(5) 0.2576(5) 0.49831(15) 0.0234(13) Uani 1 1 d . . . . .
C9 C 1.0307(5) 0.2543(5) 0.46119(16) 0.0238(13) Uani 1 1 d . . . . .
C10 C 1.0140(5) 0.1265(5) 0.43500(16) 0.0271(13) Uani 1 1 d . . . . .
H10 H 0.940476 0.124999 0.409485 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9402(5) 0.3803(5) 0.45056(16) 0.0247(13) Uani 1 1 d . . . . .
C12 C 0.9414(5) 0.4987(5) 0.48103(14) 0.0226(13) Uani 1 1 d . . . . .
C13 C 0.8331(6) 0.6140(5) 0.47538(16) 0.0234(13) Uani 1 1 d . . . . .
C14 C 0.8575(6) 0.3885(5) 0.40722(18) 0.0277(13) Uani 1 1 d . . . . .
C15 C 0.7986(6) 0.3940(5) 0.36951(18) 0.0287(14) Uani 1 1 d . . . . .
C16 C 0.7163(6) 0.4234(5) 0.32649(17) 0.0275(13) Uani 1 1 d . . . . .
C18 C 0.5398(5) 0.3529(5) 0.26417(16) 0.0320(14) Uani 1 1 d . . . . .
H18 H 0.474338 0.281726 0.249349 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6210(6) 0.3166(6) 0.30398(17) 0.0315(14) Uani 1 1 d . . . . .
C19 C 0.5486(6) 0.4889(6) 0.24439(17) 0.0326(14) Uani 1 1 d . . . . .
C20 C 0.6453(6) 0.5922(6) 0.26707(17) 0.0326(14) Uani 1 1 d . . . . .
H20 H 0.654079 0.685667 0.254220 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7280(6) 0.5623(5) 0.30737(17) 0.0283(13) Uani 1 1 d . . . . .
C22 C 0.6074(6) 0.1670(5) 0.32410(16) 0.0443(16) Uani 1 1 d . . . . .
H22A H 0.570009 0.097798 0.300735 0.066 Uiso 1 1 calc R U . . .
H22B H 0.535534 0.170845 0.346478 0.066 Uiso 1 1 calc R U . . .
H22C H 0.707907 0.135507 0.338110 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4521(6) 0.5265(5) 0.20079(16) 0.0435(16) Uani 1 1 d . . . . .
H23A H 0.510467 0.590715 0.183165 0.065 Uiso 1 1 calc R U . . .
H23B H 0.358351 0.576058 0.207102 0.065 Uiso 1 1 calc R U . . .
H23C H 0.425390 0.436997 0.184099 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8281(5) 0.6769(5) 0.33166(15) 0.0400(15) Uani 1 1 d . . . . .
H24A H 0.811047 0.770616 0.316438 0.060 Uiso 1 1 calc R U . . .
H24B H 0.935725 0.648925 0.332134 0.060 Uiso 1 1 calc R U . . .
H24C H 0.802662 0.685648 0.362191 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6975(6) 0.6030(5) 0.44504(16) 0.0275(13) Uani 1 1 d . . . . .
C26 C 0.5787(6) 0.5951(5) 0.42108(17) 0.0280(14) Uani 1 1 d . . . . .
C27 C 0.4486(6) 0.5621(5) 0.38891(17) 0.0270(13) Uani 1 1 d . . . . .
C28 C 0.3797(6) 0.4237(5) 0.38962(17) 0.0283(13) Uani 1 1 d . . . . .
C29 C 0.2650(5) 0.3879(5) 0.35671(17) 0.0304(14) Uani 1 1 d . . . . .
H29 H 0.216038 0.296008 0.357739 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2185(6) 0.4829(6) 0.32187(18) 0.0328(14) Uani 1 1 d . . . . .
C31 C 0.2839(6) 0.6216(5) 0.32264(17) 0.0319(14) Uani 1 1 d . . . . .
H31 H 0.250259 0.688349 0.299622 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3964(6) 0.6653(6) 0.35591(17) 0.0292(13) Uani 1 1 d . . . . .
C33 C 0.4337(5) 0.3183(5) 0.42565(15) 0.0387(15) Uani 1 1 d . . . . .
H33A H 0.378443 0.226088 0.420524 0.058 Uiso 1 1 calc R U . . .
H33B H 0.414416 0.358443 0.454447 0.058 Uiso 1 1 calc R U . . .
H33C H 0.543533 0.301210 0.425603 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1038(6) 0.4348(5) 0.28344(16) 0.0434(16) Uani 1 1 d . . . . .
H34A H 0.060345 0.520657 0.267445 0.065 Uiso 1 1 calc R U . . .
H34B H 0.021739 0.379156 0.294867 0.065 Uiso 1 1 calc R U . . .
H34C H 0.155083 0.373647 0.263193 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4585(5) 0.8172(5) 0.35640(16) 0.0408(15) Uani 1 1 d . . . . .
H35A H 0.417885 0.867480 0.329042 0.061 Uiso 1 1 calc R U . . .
H35B H 0.570301 0.813770 0.358391 0.061 Uiso 1 1 calc R U . . .
H35C H 0.427819 0.869753 0.382094 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(6) . ?
C1 C6 1.427(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.432(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.351(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.439(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.383(6) . ?
C5 C6 1.435(6) . ?
C6 C7 1.385(6) . ?
C7 C8 1.416(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.424(6) 3_766 ?
C8 C9 1.428(6) . ?
C9 C10 1.416(5) . ?
C9 C11 1.421(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.426(6) . ?
C11 C14 1.429(6) . ?
C12 C13 1.422(6) . ?
C12 C12 1.454(8) 3_766 ?
C13 C25 1.424(6) . ?
C14 C15 1.201(6) . ?
C15 C16 1.443(6) . ?
C16 C21 1.410(6) . ?
C16 C17 1.415(6) . ?
C18 C17 1.371(6) . ?
C18 C19 1.392(6) . ?
C18 H18 0.9500 . ?
C17 C22 1.514(6) . ?
C19 C20 1.401(6) . ?
C19 C23 1.526(6) . ?
C20 C21 1.376(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.509(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.205(6) . ?
C26 C27 1.449(6) . ?
C27 C28 1.410(6) . ?
C27 C32 1.416(6) . ?
C28 C29 1.375(6) . ?
C28 C33 1.496(6) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(6) . ?
C30 C34 1.517(6) . ?
C31 C32 1.389(6) . ?
C31 H31 0.9500 . ?
C32 C35 1.498(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.5(5) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.3(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C10 C5 C6 119.7(5) . . ?
C10 C5 C4 122.1(5) . . ?
C6 C5 C4 118.2(5) . . ?
C7 C6 C1 122.2(5) . . ?
C7 C6 C5 118.8(5) . . ?
C1 C6 C5 119.1(5) . . ?
C6 C7 C8 122.2(5) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C13 121.7(5) . 3_766 ?
C7 C8 C9 118.8(5) . . ?
C13 C8 C9 119.5(5) 3_766 . ?
C10 C9 C11 122.0(5) . . ?
C10 C9 C8 118.6(5) . . ?
C11 C9 C8 119.4(5) . . ?
C5 C10 C9 121.9(5) . . ?
C5 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C11 C12 120.8(5) . . ?
C9 C11 C14 117.7(4) . . ?
C12 C11 C14 121.3(4) . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 C12 119.2(6) . 3_766 ?
C11 C12 C12 118.4(6) . 3_766 ?
C12 C13 C8 120.6(5) . 3_766 ?
C12 C13 C25 121.7(4) . . ?
C8 C13 C25 117.6(4) 3_766 . ?
C15 C14 C11 174.9(5) . . ?
C14 C15 C16 170.2(5) . . ?
C21 C16 C17 119.8(5) . . ?
C21 C16 C15 119.2(5) . . ?
C17 C16 C15 121.0(5) . . ?
C17 C18 C19 123.3(5) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C22 121.2(5) . . ?
C16 C17 C22 120.4(5) . . ?
C18 C19 C20 117.2(5) . . ?
C18 C19 C23 121.6(5) . . ?
C20 C19 C23 121.2(5) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 119.2(5) . . ?
C20 C21 C24 120.9(5) . . ?
C16 C21 C24 119.8(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C13 176.8(5) . . ?
C25 C26 C27 169.4(5) . . ?
C28 C27 C32 120.6(5) . . ?
C28 C27 C26 119.1(5) . . ?
C32 C27 C26 120.2(5) . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 C33 121.3(5) . . ?
C27 C28 C33 119.6(5) . . ?
C28 C29 C30 121.8(5) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 C34 120.7(5) . . ?
C31 C30 C34 121.0(5) . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C27 117.8(5) . . ?
C31 C32 C35 120.3(5) . . ?
C27 C32 C35 121.9(5) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.130



