# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_fen-cho
_database_code_depnum_ccdc_archive 'CCDC 1442136'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H13 N O S'
_chemical_formula_weight         303.36

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'
O O 0.0106 0.0060 '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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.646(3)
_cell_length_b                   16.035(3)
_cell_length_c                   12.956(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                90.00
_cell_volume                     3037.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21751
_cell_measurement_theta_min      5.98
_cell_measurement_theta_max      55.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28271
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6913
_reflns_number_gt                5271
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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)+(0.0529P)²+0.6123P] 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         6913
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
S1 S 0.37227(3) 0.09704(3) 0.80050(3) 0.05415(13) Uani 1 1 d . . .
S2 S 1.11942(3) 0.12281(3) 0.82502(4) 0.05912(14) Uani 1 1 d . . .
C38 C 1.08331(11) 0.22149(10) 0.65659(12) 0.0434(3) Uani 1 1 d . . .
C35 C 0.29326(11) 0.36845(10) 1.06098(12) 0.0440(4) Uani 1 1 d . . .
H35 H 0.2459 0.3679 1.1059 0.053 Uiso 1 1 calc R . .
N2 N 1.01732(10) 0.16023(9) 0.62736(10) 0.0474(3) Uani 1 1 d . . .
C36 C 0.33589(11) 0.29493(10) 1.03850(12) 0.0429(3) Uani 1 1 d . . .
H36 H 0.3174 0.2455 1.0686 0.051 Uiso 1 1 calc R . .
C12 C 0.98706(11) 0.15474(10) 0.51967(12) 0.0446(4) Uani 1 1 d . . .
C34 C 0.31920(11) 0.44366(10) 1.01817(12) 0.0447(4) Uani 1 1 d . . .
C31 C 0.40665(11) 0.29363(9) 0.97087(11) 0.0402(3) Uani 1 1 d . . .
C25 C 0.42655(12) 0.14224(9) 0.99699(12) 0.0436(4) Uani 1 1 d . . .
C24 C 0.50439(12) 0.20999(10) 0.86101(12) 0.0443(4) Uani 1 1 d . . .
C19 C 0.47260(11) 0.15493(10) 0.78400(11) 0.0442(4) Uani 1 1 d . . .
C6 C 0.96139(12) 0.12760(10) 0.70316(13) 0.0468(4) Uani 1 1 d . . .
N1 N 0.45202(10) 0.21933(8) 0.95018(10) 0.0471(3) Uani 1 1 d . . .
C11 C 1.00049(12) 0.11153(10) 0.80229(14) 0.0498(4) Uani 1 1 d . . .
C27 C 0.42056(13) 0.05201(11) 1.14336(14) 0.0556(4) Uani 1 1 d . . .
H27 H 0.4319 0.0424 1.2137 0.067 Uiso 1 1 calc R . .
C29 C 0.36483(12) 0.00374(11) 0.97738(14) 0.0520(4) Uani 1 1 d . . .
H29 H 0.3386 -0.0381 0.9357 0.062 Uiso 1 1 calc R . .
O1 O 0.29771(11) 0.59057(8) 1.01896(13) 0.0760(4) Uani 1 1 d . . .
C23 C 0.58603(13) 0.25136(12) 0.85136(14) 0.0560(4) Uani 1 1 d . . .
H23 H 0.6095 0.2855 0.9045 0.067 Uiso 1 1 calc R . .
C26 C 0.44398(13) 0.12769(11) 1.10188(13) 0.0514(4) Uani 1 1 d . . .
H26 H 0.4713 0.1687 1.1439 0.062 Uiso 1 1 calc R . .
C15 C 0.93251(13) 0.13835(11) 0.31307(13) 0.0505(4) Uani 1 1 d . . .
C30 C 0.38811(11) 0.07963(10) 0.93464(12) 0.0445(4) Uani 1 1 d . . .
C20 C 0.52127(13) 0.14456(12) 0.69605(13) 0.0541(4) Uani 1 1 d . . .
H20 H 0.5004 0.1075 0.6448 0.065 Uiso 1 1 calc R . .
C28 C 0.38083(13) -0.00927(11) 1.08229(14) 0.0543(4) Uani 1 1 d . . .
H28 H 0.3646 -0.0597 1.1115 0.065 Uiso 1 1 calc R . .
C18 C 0.90215(17) 0.12600(14) 0.20335(15) 0.0689(6) Uani 1 1 d . . .
H18 H 0.9361 0.0895 0.1650 0.083 Uiso 1 1 calc R . .
C14 C 1.00454(14) 0.09166(11) 0.35501(14) 0.0564(4) Uani 1 1 d . . .
H14 H 1.0350 0.0548 0.3135 0.068 Uiso 1 1 calc R . .
C1 C 1.13221(11) 0.21410(11) 0.75177(13) 0.0475(4) Uani 1 1 d . . .
C32 C 0.43084(13) 0.36887(10) 0.92442(13) 0.0496(4) Uani 1 1 d . . .
H32 H 0.4762 0.3693 0.8770 0.059 Uiso 1 1 calc R . .
C5 C 1.10232(12) 0.28822(11) 0.59329(14) 0.0518(4) Uani 1 1 d . . .
H5 H 1.0717 0.2933 0.5288 0.062 Uiso 1 1 calc R . .
C21 C 0.59977(14) 0.18869(14) 0.68460(14) 0.0641(5) Uani 1 1 d . . .
H21 H 0.6310 0.1831 0.6245 0.077 Uiso 1 1 calc R . .
C17 C 0.91673(13) 0.20358(11) 0.47712(13) 0.0548(4) Uani 1 1 d . . .
H17 H 0.8879 0.2421 0.5179 0.066 Uiso 1 1 calc R . .
C16 C 0.88954(13) 0.19492(12) 0.37408(14) 0.0562(4) Uani 1 1 d . . .
H16 H 0.8419 0.2274 0.3456 0.067 Uiso 1 1 calc R . .
C2 C 1.19406(13) 0.27538(13) 0.78455(15) 0.0609(5) Uani 1 1 d . . .
H2 H 1.2240 0.2716 0.8496 0.073 Uiso 1 1 calc R . .
C37 C 0.27712(13) 0.52177(12) 1.04826(15) 0.0566(4) Uani 1 1 d . . .
H37 H 0.2305 0.5184 1.0939 0.068 Uiso 1 1 calc R . .
C7 C 0.86898(13) 0.11019(11) 0.68418(16) 0.0581(5) Uani 1 1 d . . .
H7 H 0.8414 0.1193 0.6187 0.070 Uiso 1 1 calc R . .
C4 C 1.16662(14) 0.34728(12) 0.62551(17) 0.0620(5) Uani 1 1 d . . .
H4 H 1.1797 0.3912 0.5818 0.074 Uiso 1 1 calc R . .
C22 C 0.63303(14) 0.24180(14) 0.76214(16) 0.0654(5) Uani 1 1 d . . .
H22 H 0.6870 0.2711 0.7544 0.078 Uiso 1 1 calc R . .
C13 C 1.03146(12) 0.09957(11) 0.45851(14) 0.0521(4) Uani 1 1 d . . .
H13 H 1.0796 0.0676 0.4868 0.063 Uiso 1 1 calc R . .
C10 C 0.94756(15) 0.08334(12) 0.88013(15) 0.0617(5) Uani 1 1 d . . .
H10 H 0.9739 0.0752 0.9464 0.074 Uiso 1 1 calc R . .
C33 C 0.38798(13) 0.44190(10) 0.94861(13) 0.0509(4) Uani 1 1 d . . .
H33 H 0.4054 0.4913 0.9177 0.061 Uiso 1 1 calc R . .
C3 C 1.21126(14) 0.34189(13) 0.72103(17) 0.0675(5) Uani 1 1 d . . .
H3 H 1.2529 0.3828 0.7429 0.081 Uiso 1 1 calc R . .
C8 C 0.81806(14) 0.07943(12) 0.76189(19) 0.0687(5) Uani 1 1 d . . .
H8 H 0.7567 0.0667 0.7476 0.082 Uiso 1 1 calc R . .
O2 O 0.83804(14) 0.15879(13) 0.15983(12) 0.0962(6) Uani 1 1 d . . .
C9 C 0.85612(16) 0.06726(13) 0.85992(18) 0.0713(6) Uani 1 1 d . . .
H9 H 0.8204 0.0483 0.9122 0.086 Uiso 1 1 calc R . .


_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 C19 1.7613(18) . ?
S1 C30 1.7625(17) . ?
S2 C11 1.7595(19) . ?
S2 C1 1.7603(19) . ?
C38 C5 1.386(2) . ?
C38 C1 1.396(2) . ?
C38 N2 1.415(2) . ?
C35 C36 1.373(2) . ?
C35 C34 1.389(2) . ?
N2 C6 1.414(2) . ?
N2 C12 1.443(2) . ?
C36 C31 1.395(2) . ?
C12 C13 1.375(2) . ?
C12 C17 1.383(2) . ?
C34 C33 1.389(2) . ?
C34 C37 1.459(2) . ?
C31 N1 1.397(2) . ?
C31 C32 1.403(2) . ?
C25 C30 1.388(2) . ?
C25 C26 1.388(2) . ?
C25 N1 1.435(2) . ?
C24 C23 1.379(2) . ?
C24 C19 1.393(2) . ?
C24 N1 1.430(2) . ?
C19 C20 1.388(2) . ?
C6 C7 1.390(2) . ?
C6 C11 1.400(2) . ?
C11 C10 1.382(3) . ?
C27 C28 1.370(3) . ?
C27 C26 1.378(2) . ?
C29 C28 1.382(3) . ?
C29 C30 1.387(2) . ?
O1 C37 1.210(2) . ?
C23 C22 1.387(3) . ?
C15 C16 1.378(3) . ?
C15 C14 1.380(3) . ?
C15 C18 1.479(3) . ?
C20 C21 1.365(3) . ?
C18 O2 1.190(3) . ?
C14 C13 1.382(2) . ?
C1 C2 1.387(2) . ?
C32 C33 1.373(2) . ?
C5 C4 1.383(3) . ?
C21 C22 1.384(3) . ?
C17 C16 1.378(2) . ?
C2 C3 1.379(3) . ?
C7 C8 1.378(3) . ?
C4 C3 1.369(3) . ?
C10 C9 1.374(3) . ?
C8 C9 1.372(3) . ?

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
C19 S1 C30 97.99(8) . . ?
C11 S2 C1 97.45(8) . . ?
C5 C38 C1 118.57(15) . . ?
C5 C38 N2 122.33(15) . . ?
C1 C38 N2 119.09(15) . . ?
C36 C35 C34 121.51(15) . . ?
C6 N2 C38 119.00(13) . . ?
C6 N2 C12 119.39(13) . . ?
C38 N2 C12 117.98(13) . . ?
C35 C36 C31 120.61(14) . . ?
C13 C12 C17 120.01(15) . . ?
C13 C12 N2 117.85(15) . . ?
C17 C12 N2 122.14(15) . . ?
C35 C34 C33 117.78(15) . . ?
C35 C34 C37 120.63(16) . . ?
C33 C34 C37 121.56(16) . . ?
C36 C31 N1 120.77(14) . . ?
C36 C31 C32 118.12(15) . . ?
N1 C31 C32 121.11(15) . . ?
C30 C25 C26 119.62(15) . . ?
C30 C25 N1 118.92(14) . . ?
C26 C25 N1 121.37(15) . . ?
C23 C24 C19 119.77(16) . . ?
C23 C24 N1 122.00(15) . . ?
C19 C24 N1 118.19(15) . . ?
C20 C19 C24 119.86(17) . . ?
C20 C19 S1 120.48(14) . . ?
C24 C19 S1 119.64(13) . . ?
C7 C6 C11 117.95(17) . . ?
C7 C6 N2 123.22(16) . . ?
C11 C6 N2 118.83(15) . . ?
C31 N1 C24 121.79(13) . . ?
C31 N1 C25 121.02(13) . . ?
C24 N1 C25 114.53(12) . . ?
C10 C11 C6 120.82(17) . . ?
C10 C11 S2 120.14(15) . . ?
C6 C11 S2 118.97(14) . . ?
C28 C27 C26 120.86(16) . . ?
C28 C29 C30 119.54(16) . . ?
C24 C23 C22 119.73(18) . . ?
C27 C26 C25 119.58(17) . . ?
C16 C15 C14 119.66(16) . . ?
C16 C15 C18 121.15(18) . . ?
C14 C15 C18 119.18(18) . . ?
C29 C30 C25 120.19(15) . . ?
C29 C30 S1 120.72(13) . . ?
C25 C30 S1 119.07(12) . . ?
C21 C20 C19 120.12(18) . . ?
C27 C28 C29 120.17(16) . . ?
O2 C18 C15 125.6(2) . . ?
C15 C14 C13 120.14(17) . . ?
C2 C1 C38 120.27(17) . . ?
C2 C1 S2 120.77(14) . . ?
C38 C1 S2 118.82(13) . . ?
C33 C32 C31 120.38(16) . . ?
C4 C5 C38 120.41(17) . . ?
C20 C21 C22 120.27(17) . . ?
C16 C17 C12 119.79(16) . . ?
C15 C16 C17 120.37(17) . . ?
C3 C2 C1 120.23(18) . . ?
O1 C37 C34 125.62(19) . . ?
C8 C7 C6 120.30(19) . . ?
C3 C4 C5 120.77(19) . . ?
C21 C22 C23 120.12(19) . . ?
C12 C13 C14 119.99(16) . . ?
C9 C10 C11 120.19(19) . . ?
C32 C33 C34 121.52(15) . . ?
C4 C3 C2 119.61(17) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 119.36(19) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.039
