# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ic18304
_database_code_depnum_ccdc_archive 'CCDC 1993957'
loop_
_audit_author_name
_audit_author_address
'Vellaichamy Joseph' 'National Central University, Taiwan'
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 N4 S6'
_chemical_formula_weight         757.19

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   36.4760(9)
_cell_length_b                   7.8310(2)
_cell_length_c                   15.4491(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.6400(8)
_cell_angle_gamma                90
_cell_volume                     4101.91(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9223
_cell_measurement_theta_min      5.22
_cell_measurement_theta_max      70.12

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    3.312
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12806
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.218
_diffrn_reflns_theta_max         69.975
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3862
_reflns_number_gt                3480
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0729P)²+2.9525P] 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         3862
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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
S1 S 0.21253(2) 0.08331(6) 0.38614(3) 0.04017(15) Uani 1 1 d . . . . .
S2 S 0.33203(2) 0.11617(6) 0.58765(3) 0.04628(16) Uani 1 1 d . . . . .
S3 S 0.31578(2) -0.24376(6) 0.47304(3) 0.04815(16) Uani 1 1 d . . . . .
C1 C 0.25176(5) 0.1737(2) 0.47925(12) 0.0379(4) Uani 1 1 d . . . . .
C2 C 0.28586(5) 0.0644(2) 0.50249(12) 0.0385(4) Uani 1 1 d . . . . .
C3 C 0.27966(6) -0.0851(2) 0.45260(12) 0.0392(4) Uani 1 1 d . . . . .
C4 C 0.23974(6) -0.0998(2) 0.38690(12) 0.0396(4) Uani 1 1 d . . . . .
C5 C 0.22119(6) -0.2336(2) 0.32949(13) 0.0440(4) Uani 1 1 d . . . . .
C6 C 0.23809(7) -0.3968(3) 0.32619(14) 0.0484(5) Uani 1 1 d . . . . .
C7 C 0.18140(7) -0.2133(3) 0.26522(15) 0.0515(5) Uani 1 1 d . . . . .
C8 C 0.35113(7) 0.2451(4) 0.51403(17) 0.0629(6) Uani 1 1 d . . . . .
H8A H 0.3505 0.1776 0.4601 0.075 Uiso 1 1 calc R U . . .
H8B H 0.3343 0.3455 0.4911 0.075 Uiso 1 1 calc R U . . .
C9 C 0.39289(8) 0.3016(4) 0.5685(2) 0.0732(7) Uani 1 1 d . . . . .
H9A H 0.4044 0.3448 0.5246 0.088 Uiso 1 1 calc R U . . .
H9B H 0.4083 0.2015 0.5995 0.088 Uiso 1 1 calc R U . . .
C10 C 0.39733(7) 0.4379(4) 0.64141(18) 0.0669(6) Uani 1 1 d . . . . .
H10A H 0.3814 0.5372 0.6112 0.080 Uiso 1 1 calc R U . . .
H10B H 0.3870 0.3937 0.6872 0.080 Uiso 1 1 calc R U . . .
C11 C 0.43945(8) 0.4948(5) 0.6916(2) 0.0815(8) Uani 1 1 d . . . . .
H11A H 0.4549 0.3966 0.7250 0.098 Uiso 1 1 calc R U . . .
H11B H 0.4503 0.5307 0.6452 0.098 Uiso 1 1 calc R U . . .
C12 C 0.44471(10) 0.6381(5) 0.7598(2) 0.0942(10) Uani 1 1 d . . . . .
H12A H 0.4294 0.6119 0.7986 0.113 Uiso 1 1 calc R U . . .
H12B H 0.4726 0.6434 0.8008 0.113 Uiso 1 1 calc R U . . .
C13 C 0.43270(15) 0.8066(6) 0.7173(3) 0.1196(14) Uani 1 1 d . . . . .
H13A H 0.4483 0.8361 0.6805 0.179 Uiso 1 1 calc R U . . .
H13B H 0.4368 0.8912 0.7659 0.179 Uiso 1 1 calc R U . . .
H13C H 0.4050 0.8039 0.6776 0.179 Uiso 1 1 calc R U . . .
C14 C 0.32150(7) -0.2640(3) 0.36045(15) 0.0549(5) Uani 1 1 d . . . . .
H14A H 0.3220 -0.3856 0.3459 0.066 Uiso 1 1 calc R U . . .
H14B H 0.2984 -0.2133 0.3122 0.066 Uiso 1 1 calc R U . . .
C15 C 0.35746(8) -0.1822(4) 0.35621(18) 0.0691(7) Uani 1 1 d . . . . .
H15A H 0.3572 -0.0610 0.3718 0.083 Uiso 1 1 calc R U . . .
H15B H 0.3565 -0.1889 0.2920 0.083 Uiso 1 1 calc R U . . .
C16 C 0.39594(9) -0.2594(4) 0.4200(2) 0.0789(8) Uani 1 1 d . . . . .
H16A H 0.3989 -0.2365 0.4846 0.095 Uiso 1 1 calc R U . . .
H16B H 0.3945 -0.3836 0.4114 0.095 Uiso 1 1 calc R U . . .
C17 C 0.43159(9) -0.1955(5) 0.4054(3) 0.0888(9) Uani 1 1 d . . . . .
H17A H 0.4284 -0.2184 0.3407 0.107 Uiso 1 1 calc R U . . .
H17B H 0.4328 -0.0713 0.4138 0.107 Uiso 1 1 calc R U . . .
C18 C 0.46973(10) -0.2688(7) 0.4670(3) 0.1216(15) Uani 1 1 d . . . . .
H18A H 0.4673 -0.3936 0.4652 0.146 Uiso 1 1 calc R U . . .
H18B H 0.4747 -0.2325 0.5311 0.146 Uiso 1 1 calc R U . . .
C19 C 0.50499(13) -0.2210(7) 0.4435(4) 0.146(2) Uani 1 1 d . . . . .
H19A H 0.4993 -0.2431 0.3780 0.219 Uiso 1 1 calc R U . . .
H19B H 0.5276 -0.2883 0.4810 0.219 Uiso 1 1 calc R U . . .
H19C H 0.5108 -0.1006 0.4563 0.219 Uiso 1 1 calc R U . . .
N1 N 0.24868(6) -0.5321(3) 0.31846(15) 0.0611(5) Uani 1 1 d . . . . .
N2 N 0.14987(6) -0.1954(3) 0.21219(16) 0.0706(6) Uani 1 1 d . . . . .


_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
S1 C4 1.7417(19) . ?
S1 C1 1.7605(18) . ?
S2 C2 1.7599(19) . ?
S2 C8 1.839(2) . ?
S3 C3 1.7529(19) . ?
S3 C14 1.833(2) . ?
C1 C1 1.385(4) 7_556 ?
C1 C2 1.442(3) . ?
C2 C3 1.374(3) . ?
C3 C4 1.440(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.428(3) . ?
C5 C7 1.433(3) . ?
C6 N1 1.149(3) . ?
C7 N2 1.148(3) . ?
C8 C9 1.510(4) . ?
C9 C10 1.516(4) . ?
C10 C11 1.510(4) . ?
C11 C12 1.502(5) . ?
C12 C13 1.467(6) . ?
C14 C15 1.483(4) . ?
C15 C16 1.512(4) . ?
C16 C17 1.486(4) . ?
C17 C18 1.481(5) . ?
C18 C19 1.508(6) . ?

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
C4 S1 C1 92.06(9) . . ?
C2 S2 C8 98.08(10) . . ?
C3 S3 C14 103.36(10) . . ?
C1 C1 C2 128.0(2) 7_556 . ?
C1 C1 S1 122.61(18) 7_556 . ?
C2 C1 S1 109.37(13) . . ?
C3 C2 C1 114.68(17) . . ?
C3 C2 S2 121.99(15) . . ?
C1 C2 S2 123.33(14) . . ?
C2 C3 C4 112.22(16) . . ?
C2 C3 S3 123.08(15) . . ?
C4 C3 S3 124.59(14) . . ?
C5 C4 C3 130.05(18) . . ?
C5 C4 S1 118.57(15) . . ?
C3 C4 S1 111.36(13) . . ?
C4 C5 C6 125.96(19) . . ?
C4 C5 C7 119.55(18) . . ?
C6 C5 C7 114.48(18) . . ?
N1 C6 C5 174.3(2) . . ?
N2 C7 C5 178.3(2) . . ?
C9 C8 S2 110.52(19) . . ?
C8 C9 C10 115.5(2) . . ?
C11 C10 C9 113.5(2) . . ?
C12 C11 C10 115.0(3) . . ?
C13 C12 C11 114.8(3) . . ?
C15 C14 S3 114.62(17) . . ?
C14 C15 C16 115.0(2) . . ?
C17 C16 C15 114.8(3) . . ?
C18 C17 C16 116.0(3) . . ?
C17 C18 C19 115.5(4) . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.052

