# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1974560'
loop_
_audit_author_name
_audit_author_address
'Tatiana Soler Garcia'
;Universidad de Alicante
Spain
;
_audit_update_record             
;
2019-12-29 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3,14-dithia[7]helicene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H14 S2'
_chemical_formula_sum            'C26 H14 S2'
_chemical_formula_weight         390.49

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'
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   'P 21/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                   8.5983(7)
_cell_length_b                   15.8995(12)
_cell_length_c                   13.9577(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.844(2)
_cell_angle_gamma                90.00
_cell_volume                     1860.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    5412
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_process_details   'Bruker/Siemens SADABS v2.03'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(1)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15268
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3293
_reflns_number_gt                2692
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART V5.625'
_computing_cell_refinement       'Bruker SMART V5.625'
_computing_data_reduction        'Bruker SAINT V6.28A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL  Rel. 6.12/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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)+(0.0661P)²+0.4399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3293
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 0.23794(9) 0.08214(4) 1.02356(4) 0.0807(2) Uani 1 1 d . . .
C1 C 0.3248(3) 0.09871(12) 0.92541(15) 0.0630(5) Uani 1 1 d . . .
C2 C 0.4890(3) 0.10813(16) 0.9323(2) 0.0806(7) Uani 1 1 d . . .
H2 H 0.5620 0.0980 0.9911 0.097 Uiso 1 1 calc R . .
C3 C 0.5381(3) 0.13232(16) 0.8514(2) 0.0800(7) Uani 1 1 d . . .
H3 H 0.6461 0.1425 0.8560 0.096 Uiso 1 1 calc R . .
C4 C 0.4299(3) 0.14272(12) 0.75933(17) 0.0636(5) Uani 1 1 d . . .
C5 C 0.4829(3) 0.17517(14) 0.6777(2) 0.0787(7) Uani 1 1 d . . .
H5 H 0.5913 0.1840 0.6826 0.094 Uiso 1 1 calc R . .
C6 C 0.3789(3) 0.19336(13) 0.5934(2) 0.0781(7) Uani 1 1 d . . .
H6 H 0.4144 0.2218 0.5441 0.094 Uiso 1 1 calc R . .
C7 C 0.2165(3) 0.17017(11) 0.57802(15) 0.0630(5) Uani 1 1 d . . .
C8 C 0.1050(4) 0.19363(13) 0.49166(16) 0.0768(7) Uani 1 1 d . . .
H8 H 0.1391 0.2235 0.4429 0.092 Uiso 1 1 calc R . .
C9 C -0.0502(4) 0.17318(14) 0.47920(15) 0.0777(7) Uani 1 1 d . . .
H9 H -0.1249 0.1976 0.4283 0.093 Uiso 1 1 calc R . .
C10 C -0.1007(3) 0.11488(13) 0.54268(14) 0.0642(6) Uani 1 1 d . . .
C11 C -0.2625(3) 0.08871(17) 0.52688(18) 0.0813(8) Uani 1 1 d . . .
H11 H -0.3380 0.1131 0.4763 0.098 Uiso 1 1 calc R . .
C12 C -0.3086(3) 0.02970(17) 0.58325(19) 0.0791(7) Uani 1 1 d . . .
H12 H -0.4168 0.0190 0.5769 0.095 Uiso 1 1 calc R . .
C13 C -0.1953(2) -0.01660(14) 0.65241(15) 0.0623(5) Uani 1 1 d . . .
C14 C -0.2452(3) -0.08706(16) 0.70114(19) 0.0756(7) Uani 1 1 d . . .
H14 H -0.3538 -0.0981 0.6921 0.091 Uiso 1 1 calc R . .
C15 C -0.1405(3) -0.13830(15) 0.75990(18) 0.0736(6) Uani 1 1 d . . .
H15 H -0.1751 -0.1824 0.7937 0.088 Uiso 1 1 calc R . .
C16 C 0.0220(3) -0.12252(12) 0.76813(14) 0.0596(5) Uani 1 1 d . . .
S2 S 0.17317(9) -0.18848(4) 0.82654(5) 0.0802(2) Uani 1 1 d . . .
C17 C 0.3123(3) -0.12848(13) 0.78656(17) 0.0680(6) Uani 1 1 d . . .
H17 H 0.4207 -0.1411 0.8002 0.082 Uiso 1 1 calc R . .
C18 C 0.2483(2) -0.06137(11) 0.73338(13) 0.0529(4) Uani 1 1 d . . .
H18 H 0.3081 -0.0232 0.7062 0.064 Uiso 1 1 calc R . .
C19 C 0.0796(2) -0.05442(11) 0.72274(12) 0.0485(4) Uani 1 1 d . . .
C20 C -0.0318(2) 0.00495(11) 0.66816(12) 0.0485(4) Uani 1 1 d . . .
C21 C 0.0119(2) 0.08090(11) 0.62340(12) 0.0498(4) Uani 1 1 d . . .
C22 C 0.1637(2) 0.12309(10) 0.65118(13) 0.0496(4) Uani 1 1 d . . .
C23 C 0.2658(2) 0.12311(10) 0.74840(13) 0.0497(4) Uani 1 1 d . . .
C24 C 0.2119(2) 0.10812(10) 0.83702(13) 0.0496(4) Uani 1 1 d . . .
C25 C 0.0541(2) 0.10524(11) 0.85400(14) 0.0537(4) Uani 1 1 d . . .
H25 H -0.0376 0.1116 0.8047 0.064 Uiso 1 1 calc R . .
C26 C 0.0526(3) 0.09234(12) 0.94915(15) 0.0668(6) Uani 1 1 d . . .
H26 H -0.0409 0.0893 0.9721 0.080 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 C26 1.706(3) . ?
S1 C1 1.720(2) . ?
C1 C24 1.398(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.347(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(3) . ?
C4 C23 1.420(3) . ?
C5 C6 1.341(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(3) . ?
C7 C22 1.419(3) . ?
C8 C9 1.346(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(3) . ?
C9 H9 0.9300 . ?
C10 C21 1.419(3) . ?
C10 C11 1.422(3) . ?
C11 C12 1.340(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.416(3) . ?
C12 H12 0.9300 . ?
C13 C20 1.416(3) . ?
C13 C14 1.425(3) . ?
C14 C15 1.348(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(3) . ?
C15 H15 0.9300 . ?
C16 C19 1.399(3) . ?
C16 S2 1.727(2) . ?
S2 C17 1.718(2) . ?
C17 C18 1.346(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.429(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(3) . ?
C20 C21 1.447(3) . ?
C21 C22 1.442(3) . ?
C22 C23 1.443(3) . ?
C23 C24 1.434(3) . ?
C24 C25 1.429(3) . ?
C25 C26 1.347(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
C26 S1 C1 90.75(10) . . ?
C24 C1 C2 122.7(2) . . ?
C24 C1 S1 112.32(17) . . ?
C2 C1 S1 124.80(18) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 C23 118.9(2) . . ?
C3 C4 C23 120.5(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 C22 119.2(2) . . ?
C6 C7 C22 119.4(2) . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C21 119.7(2) . . ?
C9 C10 C11 121.4(2) . . ?
C21 C10 C11 118.9(2) . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C20 C13 C12 119.3(2) . . ?
C20 C13 C14 120.7(2) . . ?
C12 C13 C14 119.9(2) . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 117.5(2) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C19 C16 C15 123.3(2) . . ?
C19 C16 S2 112.27(16) . . ?
C15 C16 S2 124.26(17) . . ?
C17 S2 C16 90.85(10) . . ?
C18 C17 S2 112.98(17) . . ?
C18 C17 H17 123.5 . . ?
S2 C17 H17 123.5 . . ?
C17 C18 C19 113.58(18) . . ?
C17 C18 H18 123.2 . . ?
C19 C18 H18 123.2 . . ?
C16 C19 C18 110.25(17) . . ?
C16 C19 C20 119.16(17) . . ?
C18 C19 C20 130.35(16) . . ?
C13 C20 C19 116.44(17) . . ?
C13 C20 C21 118.62(18) . . ?
C19 C20 C21 124.80(16) . . ?
C10 C21 C22 116.96(18) . . ?
C10 C21 C20 117.62(18) . . ?
C22 C21 C20 125.35(16) . . ?
C7 C22 C21 117.84(18) . . ?
C7 C22 C23 116.85(18) . . ?
C21 C22 C23 125.29(16) . . ?
C4 C23 C24 116.58(17) . . ?
C4 C23 C22 118.88(17) . . ?
C24 C23 C22 124.48(17) . . ?
C1 C24 C25 110.42(17) . . ?
C1 C24 C23 119.03(18) . . ?
C25 C24 C23 130.45(17) . . ?
C26 C25 C24 112.74(19) . . ?
C26 C25 H25 123.6 . . ?
C24 C25 H25 123.6 . . ?
C25 C26 S1 113.70(18) . . ?
C25 C26 H26 123.2 . . ?
S1 C26 H26 123.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.033
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1974561'
loop_
_audit_author_name
_audit_author_address
'Tatiana Soler Garcia'
;Universidad de Alicante
Spain
;
_audit_update_record             
;
2019-12-29 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1,16-dithia[7]helicene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H14 S2'
_chemical_formula_sum            'C26 H14 S2'
_chemical_formula_weight         390.49

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P bca'

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

_cell_length_a                   13.5378(10)
_cell_length_b                   13.3994(9)
_cell_length_c                   20.4288(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3705.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    6954
_cell_measurement_theta_min      2.498
_cell_measurement_theta_max      24.93

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_process_details   'Bruker/Siemens SADABS v2.03'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(1)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29334
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.06
_reflns_number_total             3275
_reflns_number_gt                2732
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART V5.625'
_computing_cell_refinement       'Bruker SMART V5.625'
_computing_data_reduction        'Bruker SAINT V6.28A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL  Rel. 6.12/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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)+(0.0684P)²+1.6913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3275
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.18352(4) 0.74281(4) 0.02714(3) 0.04637(19) Uani 1 1 d . . .
C1 C 0.18391(19) 0.74214(17) -0.05717(12) 0.0528(6) Uani 1 1 d . . .
H1 H 0.2365 0.7646 -0.0824 0.063 Uiso 1 1 calc R . .
C2 C 0.1004(2) 0.70578(17) -0.08215(11) 0.0558(6) Uani 1 1 d . . .
H2 H 0.0882 0.7016 -0.1269 0.067 Uiso 1 1 calc R . .
C3 C 0.03201(18) 0.67412(16) -0.03389(11) 0.0489(5) Uani 1 1 d . . .
C4 C -0.05927(19) 0.6261(2) -0.04338(13) 0.0629(7) Uani 1 1 d . . .
H4 H -0.0860 0.6211 -0.0852 0.075 Uiso 1 1 calc R . .
C5 C -0.10777(19) 0.58732(19) 0.00832(14) 0.0635(7) Uani 1 1 d . . .
H5 H -0.1664 0.5528 0.0013 0.076 Uiso 1 1 calc R . .
C6 C -0.07154(17) 0.59775(17) 0.07356(12) 0.0520(6) Uani 1 1 d . . .
C7 C -0.11656(19) 0.54351(18) 0.12549(15) 0.0633(7) Uani 1 1 d . . .
H7 H -0.1763 0.5110 0.1182 0.076 Uiso 1 1 calc R . .
C8 C -0.0742(2) 0.53852(18) 0.18468(15) 0.0642(7) Uani 1 1 d . . .
H8 H -0.1004 0.4961 0.2163 0.077 Uiso 1 1 calc R . .
C9 C 0.01018(18) 0.59711(17) 0.19982(12) 0.0531(6) Uani 1 1 d . . .
C10 C 0.0626(2) 0.5829(2) 0.25905(12) 0.0640(7) Uani 1 1 d . . .
H10 H 0.0384 0.5384 0.2901 0.077 Uiso 1 1 calc R . .
C11 C 0.1465(2) 0.6324(2) 0.27104(11) 0.0638(7) Uani 1 1 d . . .
H11 H 0.1860 0.6135 0.3062 0.077 Uiso 1 1 calc R . .
C12 C 0.17596(19) 0.71373(19) 0.23072(11) 0.0548(6) Uani 1 1 d . . .
C13 C 0.2604(2) 0.7710(2) 0.24534(14) 0.0713(8) Uani 1 1 d . . .
H13 H 0.3028 0.7502 0.2785 0.086 Uiso 1 1 calc R . .
C14 C 0.2806(2) 0.8550(2) 0.21211(14) 0.0694(8) Uani 1 1 d . . .
H14 H 0.3407 0.8871 0.2188 0.083 Uiso 1 1 calc R . .
C15 C 0.21163(18) 0.89587(18) 0.16685(11) 0.0544(6) Uani 1 1 d . . .
C16 C 0.2251(2) 0.9933(2) 0.14133(14) 0.0669(7) Uani 1 1 d . . .
H16 H 0.2851 1.0254 0.1483 0.080 Uiso 1 1 calc R . .
C17 C 0.1544(2) 1.04084(19) 0.10746(13) 0.0681(8) Uani 1 1 d . . .
H17 H 0.1659 1.1042 0.0906 0.082 Uiso 1 1 calc R . .
C18 C 0.06193(19) 0.99361(17) 0.09763(11) 0.0532(6) Uani 1 1 d . . .
C19 C -0.0258(2) 1.0348(2) 0.07091(12) 0.0656(7) Uani 1 1 d . . .
H19 H -0.0293 1.0990 0.0537 0.079 Uiso 1 1 calc R . .
C20 C -0.1022(2) 0.9733(2) 0.07271(12) 0.0640(7) Uani 1 1 d . . .
H20 H -0.1652 0.9902 0.0582 0.077 Uiso 1 1 calc R . .
S2 S -0.07207(4) 0.85780(4) 0.10510(3) 0.0535(2) Uani 1 1 d . . .
C21 C 0.04909(17) 0.89443(15) 0.11838(10) 0.0429(5) Uani 1 1 d . . .
C22 C 0.12508(16) 0.84145(15) 0.15152(10) 0.0424(5) Uani 1 1 d . . .
C23 C 0.11616(16) 0.74044(15) 0.17648(10) 0.0423(5) Uani 1 1 d . . .
C24 C 0.04534(15) 0.66724(15) 0.15366(10) 0.0411(5) Uani 1 1 d . . .
C25 C 0.01377(15) 0.65597(14) 0.08634(11) 0.0411(5) Uani 1 1 d . . .
C26 C 0.06657(15) 0.68960(15) 0.03017(10) 0.0400(5) 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 C1 1.722(2) . ?
S1 C26 1.737(2) . ?
C1 C2 1.332(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.418(3) . ?
C2 H2 0.9300 . ?
C3 C26 1.405(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.348(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.427(4) . ?
C5 H5 0.9300 . ?
C6 C25 1.418(3) . ?
C6 C7 1.423(4) . ?
C7 C8 1.340(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(4) . ?
C8 H8 0.9300 . ?
C9 C24 1.414(3) . ?
C9 C10 1.416(4) . ?
C10 C11 1.338(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.423(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(4) . ?
C12 C23 1.418(3) . ?
C13 C14 1.343(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.424(4) . ?
C14 H14 0.9300 . ?
C15 C22 1.415(3) . ?
C15 C16 1.417(4) . ?
C16 C17 1.343(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(4) . ?
C17 H17 0.9300 . ?
C18 C21 1.406(3) . ?
C18 C19 1.419(4) . ?
C19 C20 1.324(4) . ?
C19 H19 0.9300 . ?
C20 S2 1.731(3) . ?
C20 H20 0.9300 . ?
S2 C21 1.734(2) . ?
C21 C22 1.421(3) . ?
C22 C23 1.451(3) . ?
C23 C24 1.449(3) . ?
C24 C25 1.448(3) . ?
C25 C26 1.425(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
C1 S1 C26 92.08(11) . . ?
C2 C1 S1 112.48(19) . . ?
C2 C1 H1 123.8 . . ?
S1 C1 H1 123.8 . . ?
C1 C2 C3 113.4(2) . . ?
C1 C2 H2 123.3 . . ?
C3 C2 H2 123.3 . . ?
C26 C3 C4 119.2(2) . . ?
C26 C3 C2 112.7(2) . . ?
C4 C3 C2 128.0(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C25 C6 C7 119.5(2) . . ?
C25 C6 C5 120.4(2) . . ?
C7 C6 C5 119.9(2) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C24 C9 C10 119.4(2) . . ?
C24 C9 C8 119.5(2) . . ?
C10 C9 C8 121.0(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C23 119.5(2) . . ?
C13 C12 C11 121.4(2) . . ?
C23 C12 C11 119.0(2) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C22 C15 C16 120.0(2) . . ?
C22 C15 C14 119.3(2) . . ?
C16 C15 C14 120.6(2) . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C21 C18 C17 119.3(2) . . ?
C21 C18 C19 112.3(2) . . ?
C17 C18 C19 128.3(2) . . ?
C20 C19 C18 113.7(2) . . ?
C20 C19 H19 123.2 . . ?
C18 C19 H19 123.2 . . ?
C19 C20 S2 112.5(2) . . ?
C19 C20 H20 123.7 . . ?
S2 C20 H20 123.7 . . ?
C20 S2 C21 91.72(13) . . ?
C18 C21 C22 121.8(2) . . ?
C18 C21 S2 109.72(17) . . ?
C22 C21 S2 128.16(16) . . ?
C15 C22 C21 116.6(2) . . ?
C15 C22 C23 118.1(2) . . ?
C21 C22 C23 124.95(19) . . ?
C12 C23 C24 117.3(2) . . ?
C12 C23 C22 117.5(2) . . ?
C24 C23 C22 124.98(19) . . ?
C9 C24 C25 117.70(19) . . ?
C9 C24 C23 117.3(2) . . ?
C25 C24 C23 124.86(18) . . ?
C6 C25 C26 115.7(2) . . ?
C6 C25 C24 118.2(2) . . ?
C26 C25 C24 125.71(19) . . ?
C3 C26 C25 122.4(2) . . ?
C3 C26 S1 109.32(16) . . ?
C25 C26 S1 127.99(16) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
