# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_songxz1_0m
_database_code_depnum_ccdc_archive 'CCDC 1882522'
loop_
_audit_author_name
_audit_author_address
'Junyi Gong'
;HKUST
Hong Kong
;
_audit_update_record             
;
2018-12-01 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N3 S2'
_chemical_formula_weight         439.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5690(2)
_cell_length_b                   9.6729(3)
_cell_length_c                   16.0008(5)
_cell_angle_alpha                74.414(2)
_cell_angle_beta                 87.622(2)
_cell_angle_gamma                77.369(2)
_cell_volume                     1100.91(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8972
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4904
_reflns_number_gt                3321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1814P)²+0.9547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4904
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2536
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.48094(15) 0.62771(12) 0.36676(7) 0.0562(4) Uani 1 1 d . . .
C17 C 0.1970(5) 0.8624(4) 0.3503(2) 0.0459(9) Uani 1 1 d . . .
C18 C 0.2689(6) 0.7180(4) 0.3965(2) 0.0474(9) Uani 1 1 d . . .
C22 C 0.0337(6) 0.9348(5) 0.3770(3) 0.0557(10) Uani 1 1 d . . .
H22A H -0.0174 1.0309 0.3467 0.067 Uiso 1 1 calc R . .
C19 C 0.1779(7) 0.6463(5) 0.4669(3) 0.0605(11) Uani 1 1 d . . .
H19A H 0.2243 0.5484 0.4957 0.073 Uiso 1 1 calc R . .
C21 C -0.0532(7) 0.8638(6) 0.4487(3) 0.0656(12) Uani 1 1 d . . .
H21A H -0.1616 0.9134 0.4665 0.079 Uiso 1 1 calc R . .
C20 C 0.0191(7) 0.7213(6) 0.4936(3) 0.0687(13) Uani 1 1 d . . .
H20A H -0.0392 0.6755 0.5421 0.082 Uiso 1 1 calc R . .
N2 N 0.2885(5) 0.9300(3) 0.2771(2) 0.0479(8) Uani 1 1 d . . .
C23 C 0.2553(7) 1.0912(4) 0.2474(3) 0.0625(12) Uani 1 1 d . . .
H23A H 0.1294 1.1300 0.2293 0.075 Uiso 1 1 calc R . .
H23B H 0.3295 1.1194 0.1975 0.075 Uiso 1 1 calc R . .
C24 C 0.2983(8) 1.1594(5) 0.3187(4) 0.0740(14) Uani 1 1 d . . .
H24A H 0.2783 1.2651 0.2952 0.089 Uiso 1 1 calc R . .
H24B H 0.2148 1.1398 0.3659 0.089 Uiso 1 1 calc R . .
C25 C 0.4896(9) 1.1021(6) 0.3546(5) 0.0899(18) Uani 1 1 d . . .
H25A H 0.5741 1.1071 0.3072 0.108 Uiso 1 1 calc R . .
H25B H 0.5046 1.0000 0.3875 0.108 Uiso 1 1 calc R . .
C26 C 0.5308(11) 1.1927(8) 0.4132(5) 0.111(2) Uani 1 1 d . . .
H26A H 0.6525 1.1549 0.4357 0.167 Uiso 1 1 calc R . .
H26B H 0.4479 1.1869 0.4604 0.167 Uiso 1 1 calc R . .
H26C H 0.5179 1.2934 0.3803 0.167 Uiso 1 1 calc R . .
C15 C 0.4566(5) 0.7019(4) 0.2537(2) 0.0410(8) Uani 1 1 d . . .
C14 C 0.3678(5) 0.8479(4) 0.2202(2) 0.0405(8) Uani 1 1 d . . .
C11 C 0.5445(5) 0.6773(4) 0.1098(2) 0.0405(8) Uani 1 1 d . . .
C16 C 0.5405(5) 0.6172(4) 0.1997(2) 0.0427(8) Uani 1 1 d . . .
H16A H 0.5949 0.5191 0.2236 0.051 Uiso 1 1 calc R . .
C12 C 0.4532(5) 0.8236(4) 0.0770(2) 0.0441(8) Uani 1 1 d . . .
H12A H 0.4524 0.8665 0.0176 0.053 Uiso 1 1 calc R . .
C13 C 0.3638(5) 0.9067(4) 0.1308(3) 0.0444(8) Uani 1 1 d . . .
H13A H 0.3008 1.0025 0.1068 0.053 Uiso 1 1 calc R . .
C10 C 0.6390(5) 0.6021(4) 0.0491(3) 0.0427(8) Uani 1 1 d . . .
H10A H 0.6308 0.6596 -0.0080 0.051 Uiso 1 1 calc R . .
C8 C 0.7376(5) 0.4630(4) 0.0596(2) 0.0424(8) Uani 1 1 d . . .
C9 C 0.7665(6) 0.3575(5) 0.1414(3) 0.0594(11) Uani 1 1 d . . .
N3 N 0.7947(8) 0.2713(5) 0.2072(3) 0.102(2) Uani 1 1 d . . .
C6 C 0.9864(6) 0.2604(5) -0.0879(3) 0.0520(10) Uani 1 1 d . . .
C1 C 0.9345(5) 0.3896(5) -0.1520(3) 0.0496(9) Uani 1 1 d . . .
C3 C 1.0905(8) 0.2682(9) -0.2539(4) 0.086(2) Uani 1 1 d . . .
H3A H 1.1297 0.2679 -0.3097 0.104 Uiso 1 1 calc R . .
C2 C 0.9851(7) 0.3960(7) -0.2376(3) 0.0752(15) Uani 1 1 d . . .
H2A H 0.9503 0.4817 -0.2820 0.090 Uiso 1 1 calc R . .
C5 C 1.0881(7) 0.1362(6) -0.1055(4) 0.0712(14) Uani 1 1 d . . .
H5A H 1.1223 0.0500 -0.0614 0.085 Uiso 1 1 calc R . .
C4 C 1.1362(7) 0.1410(8) -0.1857(5) 0.0844(19) Uani 1 1 d . . .
H4A H 1.2036 0.0561 -0.1976 0.101 Uiso 1 1 calc R . .
S1 S 0.80644(19) 0.52996(14) -0.11654(9) 0.0677(4) Uani 1 1 d U . .
N1 N 0.9371(5) 0.2525(5) 0.0042(2) 0.0594(11) Uani 1 1 d U . .
C7 C 0.8250(5) 0.4116(4) -0.0128(3) 0.0422(8) Uani 1 1 d 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
S2 C15 1.760(4) . ?
S2 C18 1.764(4) . ?
C17 C18 1.392(6) . ?
C17 C22 1.393(6) . ?
C17 N2 1.413(5) . ?
C18 C19 1.397(6) . ?
C22 C21 1.390(6) . ?
C19 C20 1.377(7) . ?
C21 C20 1.374(7) . ?
N2 C14 1.399(5) . ?
N2 C23 1.471(5) . ?
C23 C24 1.540(7) . ?
C24 C25 1.510(9) . ?
C25 C26 1.526(9) . ?
C15 C16 1.388(5) . ?
C15 C14 1.393(5) . ?
C14 C13 1.388(5) . ?
C11 C12 1.400(5) . ?
C11 C16 1.401(5) . ?
C11 C10 1.442(5) . ?
C12 C13 1.389(5) . ?
C10 C8 1.358(5) . ?
C8 C9 1.418(6) . ?
C8 C7 1.459(5) . ?
C9 N3 1.148(6) . ?
C6 C5 1.370(6) . ?
C6 C1 1.378(6) . ?
C6 N1 1.491(5) . ?
C1 C2 1.395(7) . ?
C1 S1 1.703(4) . ?
C3 C4 1.396(9) . ?
C3 C2 1.399(9) . ?
C5 C4 1.310(9) . ?
S1 C7 1.736(4) . ?
N1 C7 1.544(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
C15 S2 C18 98.17(18) . . ?
C18 C17 C22 118.4(4) . . ?
C18 C17 N2 119.6(3) . . ?
C22 C17 N2 121.9(4) . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 S2 119.0(3) . . ?
C19 C18 S2 120.1(3) . . ?
C21 C22 C17 120.2(4) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C21 C22 120.7(4) . . ?
C21 C20 C19 120.0(4) . . ?
C14 N2 C17 119.2(3) . . ?
C14 N2 C23 118.8(3) . . ?
C17 N2 C23 119.6(3) . . ?
N2 C23 C24 112.2(4) . . ?
C25 C24 C23 113.8(4) . . ?
C24 C25 C26 110.4(6) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 S2 118.9(3) . . ?
C14 C15 S2 119.6(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 N2 122.5(3) . . ?
C15 C14 N2 119.3(3) . . ?
C12 C11 C16 117.0(3) . . ?
C12 C11 C10 117.7(3) . . ?
C16 C11 C10 125.3(3) . . ?
C15 C16 C11 121.1(3) . . ?
C13 C12 C11 121.9(3) . . ?
C14 C13 C12 120.6(3) . . ?
C8 C10 C11 132.2(4) . . ?
C10 C8 C9 122.9(4) . . ?
C10 C8 C7 122.3(4) . . ?
C9 C8 C7 114.8(3) . . ?
N3 C9 C8 178.2(5) . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 N1 117.6(4) . . ?
C1 C6 N1 120.7(4) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 S1 114.2(3) . . ?
C2 C1 S1 125.8(4) . . ?
C4 C3 C2 119.5(5) . . ?
C1 C2 C3 117.3(5) . . ?
C4 C5 C6 118.8(6) . . ?
C5 C4 C3 122.8(5) . . ?
C1 S1 C7 88.1(2) . . ?
C6 N1 C7 96.3(3) . . ?
C8 C7 N1 119.4(3) . . ?
C8 C7 S1 120.0(3) . . ?
N1 C7 S1 120.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.096
