# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1542710'
_audit_update_record             
;
2017-04-06 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   9.639(5)
_cell_length_b                   11.745(5)
_cell_length_c                   22.285(8)
_cell_angle_alpha                76.86(5)
_cell_angle_beta                 81.81(3)
_cell_angle_gamma                88.16(4)
_cell_volume                     2431.6(19)
_cell_formula_units_Z            31
_cell_measurement_temperature    566(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    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      566(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            33023
_diffrn_reflns_av_R_equivalents  0.2228
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.28
_reflns_number_total             8500
_reflns_number_gt                4245
_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)+(0.2000P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8500
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1597
_refine_ls_wR_factor_ref         0.4633
_refine_ls_wR_factor_gt          0.3872
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          1.161
_refine_ls_shift/su_mean         0.070

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 0.87135(14) 0.40554(16) 0.05560(8) 0.1013(6) Uani 1 1 d . . .
O1 O 1.5469(4) 0.4170(4) -0.15945(19) 0.1076(13) Uani 1 1 d . . .
S2 S 1.65663(16) 0.15713(16) 0.01673(8) 0.1033(6) Uani 1 1 d . . .
O5 O 0.7430(4) 0.6971(4) -0.10621(19) 0.1043(13) Uani 1 1 d . . .
S3 S 0.93603(16) 0.35335(16) -0.11067(8) 0.1044(7) Uani 1 1 d . . .
C3 C 0.6396(5) 0.5256(6) -0.0147(3) 0.0879(15) Uani 1 1 d . . .
C4 C 0.5534(5) 0.5774(5) -0.0576(3) 0.0866(15) Uani 1 1 d . . .
C5 C 0.5935(6) 0.4488(5) 0.0428(3) 0.0853(14) Uani 1 1 d . . .
C6 C 0.6258(6) 0.6633(6) -0.1113(3) 0.0967(17) Uani 1 1 d . . .
N1 N 1.3977(5) 0.3903(5) -0.2249(2) 0.0999(15) Uani 1 1 d . . .
N3 N 0.5800(5) 0.7034(4) -0.1690(2) 0.0931(14) Uani 1 1 d . . .
N2 N 1.1987(5) -0.0006(4) 0.1099(2) 0.0929(13) Uani 1 1 d . . .
C10 C 1.1546(6) 0.2134(6) -0.0375(3) 0.0943(16) Uani 1 1 d . . .
C11 C 1.2363(6) 0.1550(5) 0.0060(3) 0.0922(16) Uani 1 1 d . . .
C12 C 0.6957(5) 0.3987(5) 0.0833(3) 0.0900(16) Uani 1 1 d . . .
C13 C 1.3844(5) 0.1711(5) -0.0073(3) 0.0885(15) Uani 1 1 d . . .
O2 O 1.2634(5) 0.3701(5) -0.2974(3) 0.1352(17) Uani 1 1 d . . .
C15 C 1.4382(5) 0.2437(5) -0.0655(3) 0.0937(16) Uani 1 1 d . . .
C16 C 0.9174(7) 0.3466(6) 0.1278(3) 0.1012(18) Uani 1 1 d . . .
C17 C 1.4354(6) 0.3764(6) -0.1652(3) 0.0995(18) Uani 1 1 d . . .
C18 C 1.3556(6) 0.2999(5) -0.1093(3) 0.0898(15) Uani 1 1 d . . .
C19 C 1.2068(6) 0.2820(6) -0.0948(3) 0.0910(16) Uani 1 1 d . . .
C20 C 1.1365(6) 0.3733(6) -0.2020(3) 0.1005(18) Uani 1 1 d . . .
O6 O 0.4516(5) 0.6964(5) -0.2443(3) 0.1270(16) Uani 1 1 d . . .
C22 C 1.1521(7) 0.0850(8) 0.0622(3) 0.122(2) Uani 1 1 d . . .
C23 C 1.4839(6) 0.1171(5) 0.0364(3) 0.0906(15) Uani 1 1 d . . .
C24 C 1.0839(7) -0.0690(6) 0.1520(3) 0.112(2) Uani 1 1 d . . .
O3 O 1.0264(5) 0.0949(8) 0.0654(3) 0.209(4) Uani 1 1 d . . .
C26 C 1.1090(6) 0.3377(5) -0.1369(3) 0.0911(16) Uani 1 1 d . . .
C27 C 0.6747(6) 0.3502(5) 0.1474(3) 0.0866(15) Uani 1 1 d . . .
C28 C 0.4524(6) 0.6793(5) -0.1881(3) 0.0954(16) Uani 1 1 d . . .
C29 C 0.8053(7) 0.3187(6) 0.1720(3) 0.1055(18) Uani 1 1 d . . .
C30 C 0.8954(7) 0.4036(7) -0.1857(4) 0.112(2) Uani 1 1 d . . .
C31 C 1.0086(8) 0.4098(7) -0.2291(3) 0.115(2) Uani 1 1 d . . .
C32 C 1.2642(7) 0.3734(6) -0.2423(3) 0.1052(18) Uani 1 1 d . . .
C33 C 1.0142(7) -0.0142(6) 0.2019(3) 0.114(2) Uani 1 1 d . . .
C34 C 1.4590(6) 0.0427(6) 0.0938(3) 0.1013(18) Uani 1 1 d . . .
C35 C 0.7821(8) 0.7042(7) -0.2519(3) 0.121(2) Uani 1 1 d . . .
C36 C 0.8774(8) -0.0730(7) 0.2345(4) 0.122(2) Uani 1 1 d . . .
C37 C 1.6978(7) 0.0725(7) 0.0849(4) 0.113(2) Uani 1 1 d . . .
C38 C 1.5834(6) 0.0182(6) 0.1207(3) 0.110(2) Uani 1 1 d . . .
C39 C 0.6834(7) 0.7761(7) -0.2179(3) 0.115(2) Uani 1 1 d . . .
C40 C 1.5110(7) 0.4355(7) -0.2768(3) 0.120(2) Uani 1 1 d . . .
C41 C 1.6059(8) 0.3365(8) -0.2929(4) 0.133(3) Uani 1 1 d . . .
C42 C 1.3362(7) -0.0182(7) 0.1274(4) 0.120(2) Uani 1 1 d . . .
C43 C 0.7959(9) -0.0114(8) 0.2808(5) 0.153(3) Uani 1 1 d . . .
C44 C 1.7286(9) 0.3875(10) -0.3414(4) 0.146(3) Uani 1 1 d . . .
O4 O 1.3422(6) -0.0909(8) 0.1721(4) 0.224(5) Uani 1 1 d . . .
C46 C 0.9960(10) 0.7078(10) -0.3340(4) 0.160(3) Uani 1 1 d . . .
C47 C 0.6569(9) -0.0691(10) 0.3097(4) 0.152(3) Uani 1 1 d . . .
C48 C 0.8944(9) 0.7781(8) -0.2983(4) 0.140(3) Uani 1 1 d . . .
C49 C 0.5760(11) 0.0011(11) 0.3550(5) 0.172(4) Uani 1 1 d . . .
C50 C 1.8355(11) 0.2900(12) -0.3572(5) 0.182(4) Uani 1 1 d . . .
C51 C 0.4337(15) -0.0507(14) 0.3806(7) 0.226(6) Uani 1 1 d . . .
C52 C 1.212(2) 0.685(3) -0.4099(10) 0.325(15) Uani 1 1 d . . .
C53 C 1.1095(14) 0.7718(13) -0.3778(6) 0.218(6) Uani 1 1 d . . .
C54 C 1.9562(11) 0.3409(16) -0.4072(6) 0.221(6) Uani 1 1 d . . .
C55 C 2.0500(16) 0.249(2) -0.4230(8) 0.287(10) Uani 1 1 d . . .
C56 C 0.3513(19) 0.017(3) 0.4245(11) 0.320(11) Uani 1 1 d . . .
C57 C 2.181(3) 0.328(3) -0.492(2) 0.38(2) Uani 1 1 d . . .
C58 C 1.401(3) 0.615(3) -0.4604(12) 0.343(13) Uani 1 1 d . . .
C59 C 1.314(3) 0.700(3) -0.426(2) 0.41(2) Uani 1 1 d . . .
C60 C 2.201(6) 0.238(4) -0.483(3) 0.60(4) 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 C16 1.715(7) . ?
S1 C12 1.715(6) . ?
O1 C17 1.224(7) . ?
S2 C37 1.708(7) . ?
S2 C23 1.713(6) . ?
O5 C6 1.237(7) . ?
S3 C26 1.705(6) . ?
S3 C30 1.739(7) . ?
C3 C4 1.380(8) . ?
C3 C5 1.411(8) . ?
C4 C5 1.434(7) 2_665 ?
C4 C6 1.481(9) . ?
C5 C4 1.434(7) 2_665 ?
C5 C12 1.452(8) . ?
C6 N3 1.394(8) . ?
N1 C17 1.403(8) . ?
N1 C32 1.427(8) . ?
N1 C40 1.486(8) . ?
N3 C28 1.414(8) . ?
N3 C39 1.494(8) . ?
N2 C22 1.402(9) . ?
N2 C42 1.429(9) . ?
N2 C24 1.472(7) . ?
C10 C11 1.382(9) . ?
C10 C19 1.382(9) . ?
C11 C13 1.426(7) . ?
C11 C22 1.478(9) . ?
C12 C27 1.400(9) . ?
C13 C15 1.417(8) . ?
C13 C23 1.489(8) . ?
O2 C32 1.240(8) . ?
C15 C18 1.385(8) . ?
C16 C29 1.349(9) . ?
C17 C18 1.488(8) . ?
C18 C19 1.436(8) . ?
C19 C26 1.460(8) . ?
C20 C32 1.416(9) . ?
C20 C26 1.404(9) . ?
C20 C31 1.458(9) . ?
O6 C28 1.224(7) . ?
C22 O3 1.207(8) . ?
C23 C34 1.370(9) . ?
C24 C33 1.479(10) . ?
C27 C28 1.418(8) 2_665 ?
C27 C29 1.448(8) . ?
C28 C27 1.418(8) 2_665 ?
C30 C31 1.342(10) . ?
C33 C36 1.517(9) . ?
C34 C38 1.410(8) . ?
C34 C42 1.426(9) . ?
C35 C39 1.493(11) . ?
C35 C48 1.525(10) . ?
C36 C43 1.508(12) . ?
C37 C38 1.349(10) . ?
C40 C41 1.532(12) . ?
C41 C44 1.521(11) . ?
C42 O4 1.162(8) . ?
C43 C47 1.511(12) . ?
C44 C50 1.582(16) . ?
C46 C53 1.459(13) . ?
C46 C48 1.517(13) . ?
C47 C49 1.555(16) . ?
C49 C51 1.500(15) . ?
C50 C54 1.525(15) . ?
C51 C56 1.52(3) . ?
C52 C59 1.00(3) . ?
C52 C53 1.61(3) . ?
C54 C55 1.46(2) . ?
C55 C57 1.92(4) . ?
C57 C60 1.05(4) . ?
C58 C59 1.54(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
C16 S1 C12 92.8(3) . . ?
C37 S2 C23 91.5(3) . . ?
C26 S3 C30 92.4(3) . . ?
C4 C3 C5 124.7(5) . . ?
C3 C4 C5 117.6(5) . 2_665 ?
C3 C4 C6 113.9(5) . . ?
C5 C4 C6 128.2(5) 2_665 . ?
C3 C5 C4 117.7(5) . 2_665 ?
C3 C5 C12 119.1(5) . . ?
C4 C5 C12 123.2(5) 2_665 . ?
O5 C6 N3 116.3(5) . . ?
O5 C6 C4 117.2(6) . . ?
N3 C6 C4 126.3(5) . . ?
C17 N1 C32 128.8(5) . . ?
C17 N1 C40 114.8(5) . . ?
C32 N1 C40 116.2(5) . . ?
C6 N3 C28 128.8(5) . . ?
C6 N3 C39 115.1(5) . . ?
C28 N3 C39 116.0(5) . . ?
C22 N2 C42 128.9(5) . . ?
C22 N2 C24 113.3(5) . . ?
C42 N2 C24 117.2(5) . . ?
C11 C10 C19 124.5(5) . . ?
C10 C11 C13 118.2(5) . . ?
C10 C11 C22 112.7(5) . . ?
C13 C11 C22 129.1(5) . . ?
C27 C12 C5 128.9(5) . . ?
C27 C12 S1 110.3(4) . . ?
C5 C12 S1 120.5(5) . . ?
C15 C13 C11 117.4(5) . . ?
C15 C13 C23 118.8(5) . . ?
C11 C13 C23 123.8(5) . . ?
C18 C15 C13 123.9(5) . . ?
C29 C16 S1 112.6(5) . . ?
O1 C17 N1 119.1(5) . . ?
O1 C17 C18 117.9(6) . . ?
N1 C17 C18 122.4(5) . . ?
C15 C18 C19 117.6(5) . . ?
C15 C18 C17 114.0(5) . . ?
C19 C18 C17 128.3(5) . . ?
C10 C19 C18 118.2(5) . . ?
C10 C19 C26 119.1(5) . . ?
C18 C19 C26 122.6(5) . . ?
C32 C20 C26 129.7(6) . . ?
C32 C20 C31 118.8(6) . . ?
C26 C20 C31 111.4(6) . . ?
O3 C22 N2 114.9(6) . . ?
O3 C22 C11 116.7(6) . . ?
N2 C22 C11 128.2(6) . . ?
C34 C23 C13 130.0(5) . . ?
C34 C23 S2 112.0(4) . . ?
C13 C23 S2 117.9(4) . . ?
C33 C24 N2 115.4(5) . . ?
C20 C26 C19 126.9(6) . . ?
C20 C26 S3 111.4(4) . . ?
C19 C26 S3 121.4(5) . . ?
C12 C27 C28 129.4(5) . 2_665 ?
C12 C27 C29 112.3(5) . . ?
C28 C27 C29 118.1(5) 2_665 . ?
O6 C28 N3 116.1(5) . . ?
O6 C28 C27 119.2(6) . 2_665 ?
N3 C28 C27 124.4(5) . 2_665 ?
C16 C29 C27 112.0(6) . . ?
C31 C30 S3 112.3(5) . . ?
C30 C31 C20 112.5(6) . . ?
O2 C32 C20 120.3(6) . . ?
O2 C32 N1 116.1(6) . . ?
C20 C32 N1 123.3(6) . . ?
C24 C33 C36 113.4(6) . . ?
C23 C34 C38 111.1(6) . . ?
C23 C34 C42 132.1(6) . . ?
C38 C34 C42 116.6(6) . . ?
C39 C35 C48 112.5(7) . . ?
C43 C36 C33 114.7(7) . . ?
C38 C37 S2 111.4(5) . . ?
C37 C38 C34 114.0(6) . . ?
N3 C39 C35 112.7(6) . . ?
N1 C40 C41 111.3(6) . . ?
C44 C41 C40 109.6(8) . . ?
O4 C42 C34 120.9(7) . . ?
O4 C42 N2 113.9(7) . . ?
C34 C42 N2 125.1(6) . . ?
C47 C43 C36 113.0(8) . . ?
C41 C44 C50 112.1(9) . . ?
C53 C46 C48 117.1(10) . . ?
C43 C47 C49 110.3(9) . . ?
C35 C48 C46 113.8(7) . . ?
C51 C49 C47 110.9(11) . . ?
C54 C50 C44 112.0(11) . . ?
C49 C51 C56 112.1(15) . . ?
C59 C52 C53 126(3) . . ?
C46 C53 C52 111.4(13) . . ?
C50 C54 C55 111.0(15) . . ?
C54 C55 C57 104.4(17) . . ?
C60 C57 C55 70(5) . . ?
C52 C59 C58 122(4) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.28
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.090
