# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2177496'
loop_
_audit_author_name
_audit_author_address
'Victor Blanco'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-07-28 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         ?
_chemical_formula_sum            'C48 H44'
_chemical_formula_weight         620.83

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                   32.5657(16)
_cell_length_b                   5.9071(3)
_cell_length_c                   22.2300(12)
_cell_angle_alpha                90
_cell_angle_beta                 124.048(2)
_cell_angle_gamma                90
_cell_volume                     3543.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4935
_cell_measurement_theta_min      2.2115
_cell_measurement_theta_max      22.7175

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. 
A wR2(int) of 0.0669 was obtained after correction. 
The ratio of minimum to maximum transmission is 0.8601
;
_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 D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24232
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         23.286
_diffrn_reflns_theta_full        23.286
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2562
_reflns_number_gt                2044
_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.
 
 _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 APEX3'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'USCF Chimera 1.14 and OLEX2'
_computing_publication_material  'WINGX CIF routines'
_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)+(0.0724P)²+6.3999P] 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         2562
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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 0.45566(9) 0.6612(5) 0.35202(14) 0.0397(7) Uani 1 1 d . . . . .
H1 H 0.426744 0.747881 0.336283 0.048 Uiso 1 1 calc R U . . .
C2 C 0.48796(10) 0.7233(5) 0.33298(14) 0.0449(7) Uani 1 1 d . . . . .
H2 H 0.480778 0.852398 0.303144 0.054 Uiso 1 1 calc R U . . .
C3 C 0.53071(10) 0.5992(5) 0.35694(15) 0.0476(7) Uani 1 1 d . . . . .
H3 H 0.552508 0.644813 0.343529 0.057 Uiso 1 1 calc R U . . .
C4 C 0.54196(10) 0.4089(5) 0.40035(14) 0.0433(7) Uani 1 1 d . . . . .
H4 H 0.571327 0.324948 0.416808 0.052 Uiso 1 1 calc R U . . .
C5 C 0.50992(9) 0.3435(4) 0.41922(13) 0.0352(6) Uani 1 1 d . . . . .
C6 C 0.46639(9) 0.4702(4) 0.39444(13) 0.0348(6) Uani 1 1 d . . . . .
C7 C 0.51080(8) 0.1554(4) 0.46301(13) 0.0345(6) Uani 1 1 d . . . . .
C8 C 0.46609(8) 0.1726(4) 0.46235(13) 0.0339(6) Uani 1 1 d . . . . .
C9 C 0.43957(8) 0.3634(4) 0.42205(13) 0.0344(6) Uani 1 1 d . . . . .
C10 C 0.45582(9) 0.0134(5) 0.49999(13) 0.0365(6) Uani 1 1 d . . . . .
H10 H 0.426488 0.024248 0.499397 0.044 Uiso 1 1 calc R U . . .
C11 C 0.39452(9) 0.4413(4) 0.40963(13) 0.0341(6) Uani 1 1 d . . . . .
C12 C 0.35619(9) 0.5091(4) 0.39962(13) 0.0320(6) Uani 1 1 d . . . . .
C13 C 0.31046(8) 0.5822(4) 0.38777(13) 0.0303(6) Uani 1 1 d . . . . .
C14 C 0.29028(9) 0.4630(4) 0.42002(13) 0.0322(6) Uani 1 1 d . . . . .
C15 C 0.24514(9) 0.5325(4) 0.40637(13) 0.0320(6) Uani 1 1 d . . . . .
H15 H 0.231749 0.452840 0.428754 0.038 Uiso 1 1 calc R U . . .
C16 C 0.21864(8) 0.7146(4) 0.36114(13) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.24003(9) 0.8311(4) 0.33079(14) 0.0352(6) Uani 1 1 d . . . . .
H17 H 0.222846 0.957187 0.300311 0.042 Uiso 1 1 calc R U . . .
C18 C 0.28533(9) 0.7710(4) 0.34314(13) 0.0328(6) Uani 1 1 d . . . . .
C19 C 0.30705(10) 0.9024(5) 0.30946(16) 0.0455(7) Uani 1 1 d . . . . .
H19A H 0.342044 0.934274 0.346366 0.068 Uiso 1 1 calc R U . . .
H19B H 0.289005 1.045318 0.289933 0.068 Uiso 1 1 calc R U . . .
H19C H 0.304253 0.813491 0.270112 0.068 Uiso 1 1 calc R U . . .
C20 C 0.31729(10) 0.2645(5) 0.46880(15) 0.0419(7) Uani 1 1 d . . . . .
H20A H 0.297031 0.196551 0.484003 0.063 Uiso 1 1 calc R U . . .
H20B H 0.348885 0.315609 0.511698 0.063 Uiso 1 1 calc R U . . .
H20C H 0.323587 0.151807 0.442523 0.063 Uiso 1 1 calc R U . . .
C21 C 0.16704(9) 0.7786(4) 0.34193(14) 0.0346(6) Uani 1 1 d . . . . .
C22 C 0.12892(10) 0.6836(5) 0.26658(15) 0.0489(7) Uani 1 1 d . . . . .
H22A H 0.095467 0.719898 0.253329 0.073 Uiso 1 1 calc R U . . .
H22B H 0.132731 0.518952 0.266998 0.073 Uiso 1 1 calc R U . . .
H22C H 0.134115 0.751086 0.231055 0.073 Uiso 1 1 calc R U . . .
C23 C 0.16116(12) 1.0300(5) 0.3423(2) 0.0734(11) Uani 1 1 d . . . . .
H23A H 0.164523 1.099022 0.305160 0.110 Uiso 1 1 calc R U . . .
H23B H 0.186770 1.090429 0.390102 0.110 Uiso 1 1 calc R U . . .
H23C H 0.128345 1.064950 0.331810 0.110 Uiso 1 1 calc R U . . .
C24 C 0.15542(11) 0.6682(6) 0.39393(17) 0.0546(8) Uani 1 1 d . . . . .
H24A H 0.179674 0.719388 0.443680 0.082 Uiso 1 1 calc R U . . .
H24B H 0.157177 0.503095 0.391560 0.082 Uiso 1 1 calc R U . . .
H24C H 0.122053 0.712132 0.379471 0.082 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 1.384(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.414(3) . ?
C5 C7 1.467(4) . ?
C6 C9 1.462(4) . ?
C7 C10 1.361(4) 5_656 ?
C7 C8 1.451(3) . ?
C8 C9 1.397(4) . ?
C8 C10 1.418(4) . ?
C9 C11 1.409(3) . ?
C11 C12 1.207(3) . ?
C12 C13 1.426(3) . ?
C13 C14 1.404(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.386(3) . ?
C14 C20 1.502(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.531(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.502(3) . ?
C21 C23 1.498(4) . ?
C21 C22 1.527(4) . ?
C21 C24 1.547(4) . ?

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 118.6(2) . . ?
C1 C2 C3 120.8(3) . . ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C7 132.6(2) . . ?
C6 C5 C7 107.6(2) . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 C9 131.0(2) . . ?
C5 C6 C9 108.2(2) . . ?
C10 C7 C8 121.0(2) 5_656 . ?
C10 C7 C5 131.9(2) 5_656 . ?
C8 C7 C5 107.1(2) . . ?
C9 C8 C10 130.4(2) . . ?
C9 C8 C7 108.6(2) . . ?
C10 C8 C7 121.0(2) . . ?
C8 C9 C11 126.2(2) . . ?
C8 C9 C6 108.5(2) . . ?
C11 C9 C6 125.3(2) . . ?
C7 C10 C8 118.0(2) 5_656 . ?
C7 C10 C8 30.55(13) 5_656 5_656 ?
C8 C10 C8 87.49(16) . 5_656 ?
C12 C11 C9 179.4(3) . . ?
C11 C12 C13 178.3(3) . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 C12 119.5(2) . . ?
C18 C13 C12 120.3(2) . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 C20 120.7(2) . . ?
C13 C14 C20 120.5(2) . . ?
C14 C15 C16 122.6(2) . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 C21 120.7(2) . . ?
C15 C16 C21 122.1(2) . . ?
C18 C17 C16 122.9(2) . . ?
C17 C18 C13 118.4(2) . . ?
C17 C18 C19 120.9(2) . . ?
C13 C18 C19 120.7(2) . . ?
C23 C21 C22 110.0(3) . . ?
C23 C21 C16 111.5(2) . . ?
C22 C21 C16 107.8(2) . . ?
C23 C21 C24 109.2(2) . . ?
C22 C21 C24 106.0(2) . . ?
C16 C21 C24 112.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C7 179.8(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C6 C9 -179.3(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C7 C5 C6 C1 179.3(2) . . . . ?
C4 C5 C6 C9 179.8(2) . . . . ?
C7 C5 C6 C9 -0.2(3) . . . . ?
C4 C5 C7 C10 1.1(5) . . . 5_656 ?
C6 C5 C7 C10 -179.0(3) . . . 5_656 ?
C4 C5 C7 C8 -179.0(3) . . . . ?
C6 C5 C7 C8 0.9(3) . . . . ?
C10 C7 C8 C9 178.5(2) 5_656 . . . ?
C5 C7 C8 C9 -1.4(3) . . . . ?
C10 C7 C8 C10 -0.3(4) 5_656 . . . ?
C5 C7 C8 C10 179.8(2) . . . . ?
C10 C8 C9 C11 -0.2(4) . . . . ?
C7 C8 C9 C11 -178.8(2) . . . . ?
C10 C8 C9 C6 179.9(2) . . . . ?
C7 C8 C9 C6 1.3(3) . . . . ?
C1 C6 C9 C8 179.9(2) . . . . ?
C5 C6 C9 C8 -0.7(3) . . . . ?
C1 C6 C9 C11 0.0(4) . . . . ?
C5 C6 C9 C11 179.4(2) . . . . ?
C9 C8 C10 C7 -178.2(2) . . . 5_656 ?
C7 C8 C10 C7 0.3(4) . . . 5_656 ?
C9 C8 C10 C8 -178.3(3) . . . 5_656 ?
C7 C8 C10 C8 0.12(18) . . . 5_656 ?
C18 C13 C14 C15 0.8(3) . . . . ?
C12 C13 C14 C15 -178.3(2) . . . . ?
C18 C13 C14 C20 -178.8(2) . . . . ?
C12 C13 C14 C20 2.1(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C20 C14 C15 C16 -179.6(2) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C14 C15 C16 C21 175.3(2) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C21 C16 C17 C18 -176.1(2) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C16 C17 C18 C19 -179.7(2) . . . . ?
C14 C13 C18 C17 -1.5(4) . . . . ?
C12 C13 C18 C17 177.5(2) . . . . ?
C14 C13 C18 C19 178.9(2) . . . . ?
C12 C13 C18 C19 -2.1(4) . . . . ?
C17 C16 C21 C23 -44.1(4) . . . . ?
C15 C16 C21 C23 139.1(3) . . . . ?
C17 C16 C21 C22 76.8(3) . . . . ?
C15 C16 C21 C22 -100.0(3) . . . . ?
C17 C16 C21 C24 -166.8(2) . . . . ?
C15 C16 C21 C24 16.4(3) . . . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.045



# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: At very high angle only noise was mainly observed due to 
the moderate quality and low size of the crystal and these data 
were omitted.
;

# end Validation Reply Form

