# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_SD-LT
_database_code_depnum_ccdc_archive 'CCDC 2011386'
loop_
_audit_author_name
_audit_author_address
'Soumyajit Das'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H58'
_chemical_formula_sum            'C70 H58'
_chemical_formula_weight         899.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.3914(11)
_cell_length_b                   12.6728(4)
_cell_length_c                   15.8260(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.2380(10)
_cell_angle_gamma                90
_cell_volume                     5635.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8579
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.14

_exptl_crystal_description       Plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36309
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6877
_reflns_number_gt                4827
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+3.1976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6877
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001

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 0.69892(7) 0.31557(14) 0.71222(12) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.684873 0.282789 0.662325 0.047 Uiso 1 1 calc R U . . .
C2 C 0.73518(7) 0.26598(14) 0.76626(13) 0.0425(4) Uani 1 1 d . . . . .
H2 H 0.745617 0.199502 0.752336 0.051 Uiso 1 1 calc R U . . .
C3 C 0.75575(7) 0.31472(14) 0.84038(13) 0.0404(4) Uani 1 1 d . . . . .
H3 H 0.779416 0.279853 0.876616 0.049 Uiso 1 1 calc R U . . .
C4 C 0.74165(6) 0.41538(13) 0.86183(11) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.756057 0.447592 0.911716 0.041 Uiso 1 1 calc R U . . .
C5 C 0.70620(6) 0.46711(12) 0.80874(10) 0.0278(3) Uani 1 1 d . . . . .
C6 C 0.68417(6) 0.41453(13) 0.73413(10) 0.0304(4) Uani 1 1 d . . . . .
C7 C 0.64584(6) 0.48048(13) 0.69128(10) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.64421(6) 0.57176(12) 0.73735(10) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.68212(6) 0.57067(12) 0.81106(10) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.68819(5) 0.65844(12) 0.86140(10) 0.0262(3) Uani 1 1 d . . . . .
C11 C 0.65451(6) 0.74698(12) 0.84343(10) 0.0291(4) Uani 1 1 d . . . . .
C12 C 0.61700(6) 0.74385(13) 0.77299(11) 0.0353(4) Uani 1 1 d . . . . .
H12 H 0.595747 0.799846 0.763140 0.042 Uiso 1 1 calc R U . . .
C13 C 0.61257(6) 0.65900(14) 0.72072(11) 0.0352(4) Uani 1 1 d . . . . .
H13 H 0.588793 0.657542 0.673741 0.042 Uiso 1 1 calc R U . . .
C14 C 0.66635(6) 0.82594(12) 0.90203(10) 0.0287(3) Uani 1 1 d . . . . .
C15 C 0.70913(6) 0.79393(12) 0.95819(10) 0.0263(3) Uani 1 1 d . . . . .
C16 C 0.73510(6) 0.85124(12) 1.02428(10) 0.0276(3) Uani 1 1 d . . . . .
H16 H 0.724719 0.917071 1.039897 0.033 Uiso 1 1 calc R U . . .
C17 C 0.77672(6) 0.80759(11) 1.06602(10) 0.0257(3) Uani 1 1 d . . . . .
C18 C 0.61439(6) 0.45452(13) 0.61123(11) 0.0319(4) Uani 1 1 d . . . . .
C19 C 0.62611(7) 0.49002(16) 0.53349(11) 0.0395(4) Uani 1 1 d . . . . .
C20 C 0.67147(9) 0.5505(2) 0.53131(14) 0.0634(7) Uani 1 1 d . . . . .
H20A H 0.670812 0.614185 0.563956 0.095 Uiso 1 1 calc R U . . .
H20B H 0.674501 0.567863 0.473288 0.095 Uiso 1 1 calc R U . . .
H20C H 0.698073 0.508045 0.555284 0.095 Uiso 1 1 calc R U . . .
C21 C 0.59556(7) 0.46827(17) 0.45878(12) 0.0450(5) Uani 1 1 d . . . . .
H21 H 0.603818 0.490967 0.406976 0.054 Uiso 1 1 calc R U . . .
C22 C 0.55370(7) 0.41451(16) 0.45890(13) 0.0455(5) Uani 1 1 d . . . . .
C23 C 0.52053(9) 0.3928(2) 0.37727(15) 0.0682(7) Uani 1 1 d . . . . .
H23A H 0.489420 0.419616 0.382265 0.102 Uiso 1 1 calc R U . . .
H23B H 0.518676 0.318112 0.367252 0.102 Uiso 1 1 calc R U . . .
H23C H 0.532405 0.426911 0.330434 0.102 Uiso 1 1 calc R U . . .
C24 C 0.54287(7) 0.37909(17) 0.53657(14) 0.0487(5) Uani 1 1 d . . . . .
H24 H 0.514717 0.341947 0.537676 0.058 Uiso 1 1 calc R U . . .
C25 C 0.57259(7) 0.39704(15) 0.61308(12) 0.0404(4) Uani 1 1 d . . . . .
C26 C 0.56017(9) 0.3563(2) 0.69635(15) 0.0659(7) Uani 1 1 d . . . . .
H26A H 0.583943 0.306787 0.720485 0.099 Uiso 1 1 calc R U . . .
H26B H 0.529727 0.322005 0.686593 0.099 Uiso 1 1 calc R U . . .
H26C H 0.558904 0.414149 0.735137 0.099 Uiso 1 1 calc R U . . .
C27 C 0.64328(6) 0.92966(12) 0.90874(11) 0.0304(4) Uani 1 1 d . . . . .
C28 C 0.64946(7) 1.01056(14) 0.85096(13) 0.0398(4) Uani 1 1 d . . . . .
C29 C 0.67721(9) 0.99207(17) 0.77794(15) 0.0575(6) Uani 1 1 d . . . . .
H29A H 0.708716 0.968395 0.799888 0.086 Uiso 1 1 calc R U . . .
H29B H 0.679130 1.056672 0.746940 0.086 Uiso 1 1 calc R U . . .
H29C H 0.661467 0.939356 0.740476 0.086 Uiso 1 1 calc R U . . .
C30 C 0.63004(8) 1.10935(15) 0.86255(15) 0.0526(5) Uani 1 1 d . . . . .
H30 H 0.634396 1.163261 0.824548 0.063 Uiso 1 1 calc R U . . .
C31 C 0.60450(9) 1.12995(17) 0.92867(15) 0.0569(6) Uani 1 1 d . . . . .
C32 C 0.58289(13) 1.2375(2) 0.9392(2) 0.0974(11) Uani 1 1 d . . . . .
H32A H 0.601137 1.290332 0.914881 0.146 Uiso 1 1 calc R U . . .
H32B H 0.583111 1.251894 0.998795 0.146 Uiso 1 1 calc R U . . .
H32C H 0.550710 1.238507 0.910542 0.146 Uiso 1 1 calc R U . . .
C33 C 0.59852(8) 1.04906(18) 0.98441(14) 0.0536(6) Uani 1 1 d . . . . .
H33 H 0.581193 1.061833 1.028960 0.064 Uiso 1 1 calc R U . . .
C34 C 0.61752(7) 0.94897(15) 0.97631(12) 0.0411(4) Uani 1 1 d . . . . .
C35 C 0.61001(10) 0.86408(19) 1.03888(16) 0.0634(6) Uani 1 1 d . . . . .
H35A H 0.609764 0.796516 1.011377 0.095 Uiso 1 1 calc R U . . .
H35B H 0.580136 0.875159 1.059255 0.095 Uiso 1 1 calc R U . . .
H35C H 0.635322 0.866146 1.086096 0.095 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 C6 1.382(2) . ?
C1 C2 1.391(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(2) . ?
C5 C9 1.483(2) . ?
C6 C7 1.460(2) . ?
C7 C8 1.372(2) . ?
C7 C18 1.479(2) . ?
C8 C13 1.425(2) . ?
C8 C9 1.470(2) . ?
C9 C10 1.365(2) . ?
C10 C17 1.473(2) 7_667 ?
C10 C11 1.475(2) . ?
C11 C14 1.373(2) . ?
C11 C12 1.428(2) . ?
C12 C13 1.352(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.456(2) . ?
C14 C27 1.479(2) . ?
C15 C16 1.394(2) . ?
C15 C17 1.417(2) 7_667 ?
C16 C17 1.384(2) . ?
C16 H16 0.9300 . ?
C18 C19 1.394(3) . ?
C18 C25 1.396(2) . ?
C19 C21 1.390(3) . ?
C19 C20 1.503(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.370(3) . ?
C21 H21 0.9300 . ?
C22 C24 1.384(3) . ?
C22 C23 1.511(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.503(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.401(3) . ?
C27 C34 1.401(3) . ?
C28 C30 1.391(3) . ?
C28 C29 1.507(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 C33 1.379(3) . ?
C31 C32 1.514(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.498(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C6 C1 C2 118.68(16) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 120.45(17) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.03(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.77(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 118.61(15) . . ?
C4 C5 C9 134.73(15) . . ?
C6 C5 C9 106.63(14) . . ?
C1 C6 C5 121.40(16) . . ?
C1 C6 C7 129.45(15) . . ?
C5 C6 C7 109.13(14) . . ?
C8 C7 C6 108.39(14) . . ?
C8 C7 C18 125.50(16) . . ?
C6 C7 C18 126.10(15) . . ?
C7 C8 C13 128.65(15) . . ?
C7 C8 C9 109.71(14) . . ?
C13 C8 C9 121.64(14) . . ?
C10 C9 C8 118.20(14) . . ?
C10 C9 C5 135.72(14) . . ?
C8 C9 C5 106.05(13) . . ?
C9 C10 C17 135.09(14) . 7_667 ?
C9 C10 C11 118.90(14) . . ?
C17 C10 C11 105.99(13) 7_667 . ?
C14 C11 C12 129.10(14) . . ?
C14 C11 C10 109.57(13) . . ?
C12 C11 C10 121.32(14) . . ?
C13 C12 C11 119.58(15) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 120.22(15) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C11 C14 C15 108.14(13) . . ?
C11 C14 C27 128.91(14) . . ?
C15 C14 C27 122.89(14) . . ?
C16 C15 C17 122.41(14) . 7_667 ?
C16 C15 C14 128.16(14) . . ?
C17 C15 C14 109.38(13) 7_667 . ?
C17 C16 C15 118.26(14) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C15 119.31(14) . 7_667 ?
C16 C17 C10 133.74(14) . 7_667 ?
C15 C17 C10 106.86(13) 7_667 7_667 ?
C19 C18 C25 119.85(16) . . ?
C19 C18 C7 119.54(15) . . ?
C25 C18 C7 120.58(16) . . ?
C21 C19 C18 119.21(17) . . ?
C21 C19 C20 120.90(18) . . ?
C18 C19 C20 119.89(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C19 122.20(19) . . ?
C22 C21 H21 118.9 . . ?
C19 C21 H21 118.9 . . ?
C21 C22 C24 117.75(17) . . ?
C21 C22 C23 121.6(2) . . ?
C24 C22 C23 120.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 122.39(18) . . ?
C22 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C18 118.56(18) . . ?
C24 C25 C26 121.16(18) . . ?
C18 C25 C26 120.28(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C34 119.88(15) . . ?
C28 C27 C14 120.34(16) . . ?
C34 C27 C14 119.67(16) . . ?
C30 C28 C27 118.92(19) . . ?
C30 C28 C29 120.11(19) . . ?
C27 C28 C29 120.97(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C28 C30 H30 119.0 . . ?
C33 C31 C30 118.07(18) . . ?
C33 C31 C32 120.7(2) . . ?
C30 C31 C32 121.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 122.3(2) . . ?
C31 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C27 118.77(19) . . ?
C33 C34 C35 120.00(19) . . ?
C27 C34 C35 121.23(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/THF'
