# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2184340'
loop_
_audit_author_name
_audit_author_address
'Tatiana Soler'
;Universidad de Alicante
Spain
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3,18-dithia[9]helicene
_chemical_name_common            exo-dithia[9]helicene
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H18 S2'
_chemical_formula_sum            'C34 H18 S2'
_chemical_formula_weight         490.60

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   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   33.075(4)
_cell_length_b                   9.8984(11)
_cell_length_c                   28.178(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.890(2)
_cell_angle_gamma                90.00
_cell_volume                     9191.7(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    1525
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      18.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4064
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_T_max  0.9949
_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            38066
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8132
_reflns_number_gt                3653
_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)+(0.0643P)²+87.6044P] 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         8132
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.1173
_refine_ls_wR_factor_ref         0.3000
_refine_ls_wR_factor_gt          0.2493
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.154
_refine_ls_shift/su_mean         0.016

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 0.66348(11) 0.8803(4) 0.19898(13) 0.1291(14) Uani 1 1 d . . .
C1 C 0.6841(3) 0.7208(12) 0.1998(4) 0.086(3) Uani 1 1 d . . .
C2 C 0.7039(4) 0.658(2) 0.2389(5) 0.147(7) Uani 1 1 d . . .
H2 H 0.7108 0.7053 0.2669 0.176 Uiso 1 1 calc R . .
C3 C 0.7132(4) 0.521(3) 0.2352(6) 0.160(9) Uani 1 1 d . . .
H3 H 0.7255 0.4765 0.2617 0.192 Uiso 1 1 calc R . .
C4 C 0.7047(3) 0.4503(16) 0.1937(5) 0.114(5) Uani 1 1 d . . .
C5 C 0.7078(6) 0.297(3) 0.1913(7) 0.175(13) Uani 1 1 d . . .
H5 H 0.7193 0.2465 0.2170 0.210 Uiso 1 1 calc R . .
C6 C 0.6931(6) 0.237(2) 0.1502(11) 0.218(18) Uani 1 1 d . . .
H6 H 0.6906 0.1430 0.1507 0.262 Uiso 1 1 calc R . .
C7 C 0.6817(3) 0.2985(11) 0.1091(7) 0.124(5) Uani 1 1 d . . .
C8 C 0.6651(4) 0.2302(13) 0.0625(7) 0.126(7) Uani 1 1 d . . .
H8 H 0.6615 0.1371 0.0607 0.151 Uiso 1 1 calc R . .
C9 C 0.6559(4) 0.3086(18) 0.0246(8) 0.155(8) Uani 1 1 d . . .
H9 H 0.6416 0.2671 -0.0013 0.187 Uiso 1 1 calc R . .
C10 C 0.6645(3) 0.4375(13) 0.0191(5) 0.096(4) Uani 1 1 d . . .
C11 C 0.6561(3) 0.5188(19) -0.0234(4) 0.113(6) Uani 1 1 d . . .
H11 H 0.6421 0.4814 -0.0503 0.135 Uiso 1 1 calc R . .
C12 C 0.6684(4) 0.648(3) -0.0239(7) 0.169(9) Uani 1 1 d . . .
H12 H 0.6609 0.6992 -0.0510 0.203 Uiso 1 1 calc R . .
C13 C 0.6898(3) 0.7063(17) 0.0104(4) 0.105(4) Uani 1 1 d . . .
C14 C 0.6995(5) 0.8497(16) 0.0111(6) 0.127(7) Uani 1 1 d . . .
H14 H 0.6903 0.9035 -0.0147 0.152 Uiso 1 1 calc R . .
C15 C 0.7216(6) 0.9055(18) 0.0482(8) 0.168(9) Uani 1 1 d . . .
H15 H 0.7237 0.9991 0.0500 0.201 Uiso 1 1 calc R . .
C16 C 0.7401(4) 0.8329(11) 0.0817(5) 0.102(5) Uani 1 1 d . . .
C17 C 0.7678(5) 0.8954(13) 0.1207(6) 0.121(7) Uani 1 1 d . . .
H17 H 0.7709 0.9886 0.1230 0.146 Uiso 1 1 calc R . .
C18 C 0.7870(5) 0.816(2) 0.1506(6) 0.155(8) Uani 1 1 d . . .
H18 H 0.8011 0.8575 0.1766 0.186 Uiso 1 1 calc R . .
C19 C 0.7893(3) 0.6828(14) 0.1491(4) 0.095(4) Uani 1 1 d . . .
C20 C 0.8172(3) 0.6005(19) 0.1815(3) 0.114(5) Uani 1 1 d . . .
H20 H 0.8323 0.6380 0.2077 0.136 Uiso 1 1 calc R . .
C21 C 0.8194(4) 0.4705(15) 0.1709(6) 0.121(5) Uani 1 1 d . . .
H21 H 0.8349 0.4191 0.1932 0.145 Uiso 1 1 calc R . .
C22 C 0.8042(4) 0.4060(15) 0.1364(4) 0.112(5) Uani 1 1 d . . .
S2 S 0.81390(9) 0.2510(4) 0.12047(14) 0.1226(13) Uani 1 1 d . . .
C23 C 0.7845(3) 0.2726(10) 0.0695(4) 0.090(3) Uani 1 1 d . . .
H23 H 0.7811 0.2064 0.0461 0.107 Uiso 1 1 calc R . .
C24 C 0.7669(2) 0.3898(8) 0.0655(3) 0.063(2) Uani 1 1 d . . .
H24 H 0.7495 0.4135 0.0392 0.075 Uiso 1 1 calc R . .
C25 C 0.7760(2) 0.4789(9) 0.1042(3) 0.055(2) Uani 1 1 d . . .
C26 C 0.7646(2) 0.6187(8) 0.1113(3) 0.053(2) Uani 1 1 d . . .
C27 C 0.7345(3) 0.6892(8) 0.0810(3) 0.058(2) Uani 1 1 d . . .
C28 C 0.7030(2) 0.6288(9) 0.0522(3) 0.059(2) Uani 1 1 d . . .
C29 C 0.6846(2) 0.5033(10) 0.0610(3) 0.069(2) Uani 1 1 d . . .
C30 C 0.6854(2) 0.4425(8) 0.1066(4) 0.063(2) Uani 1 1 d . . .
C31 C 0.6897(2) 0.5157(9) 0.1520(3) 0.063(2) Uani 1 1 d . . .
C32 C 0.6760(2) 0.6540(9) 0.1563(3) 0.059(2) Uani 1 1 d . . .
C33 C 0.6520(2) 0.7347(9) 0.1243(3) 0.069(2) Uani 1 1 d . . .
H33 H 0.6431 0.7070 0.0936 0.083 Uiso 1 1 calc R . .
C34 C 0.6427(3) 0.8586(9) 0.1425(4) 0.092(3) Uani 1 1 d . . .
H34 H 0.6269 0.9232 0.1257 0.110 Uiso 1 1 calc R . .
S3 S 0.91355(9) 0.5086(3) 0.02397(11) 0.1009(9) Uani 1 1 d . . .
C35 C 0.9316(3) 0.6686(10) 0.0336(3) 0.078(3) Uani 1 1 d . . .
C36 C 0.9494(3) 0.7500(12) -0.0001(3) 0.094(3) Uani 1 1 d . . .
H36 H 0.9561 0.7139 -0.0289 0.113 Uiso 1 1 calc R . .
C37 C 0.9563(3) 0.8796(12) 0.0101(3) 0.096(3) Uani 1 1 d . . .
H37 H 0.9675 0.9334 -0.0125 0.115 Uiso 1 1 calc R . .
C38 C 0.9475(2) 0.9403(10) 0.0538(3) 0.069(2) Uani 1 1 d . . .
C39 C 0.9489(3) 1.0822(11) 0.0596(4) 0.089(3) Uani 1 1 d . . .
H39 H 0.9601 1.1357 0.0369 0.106 Uiso 1 1 calc R . .
C40 C 0.9341(3) 1.1405(11) 0.0979(5) 0.090(3) Uani 1 1 d . . .
H40 H 0.9318 1.2340 0.0991 0.108 Uiso 1 1 calc R . .
C41 C 0.9224(3) 1.0645(12) 0.1351(4) 0.082(3) Uani 1 1 d . . .
C42 C 0.9063(3) 1.1230(14) 0.1747(5) 0.109(4) Uani 1 1 d . . .
H42 H 0.9032 1.2163 0.1754 0.131 Uiso 1 1 calc R . .
C43 C 0.8954(3) 1.051(2) 0.2111(6) 0.126(6) Uani 1 1 d . . .
H43 H 0.8815 1.0925 0.2345 0.151 Uiso 1 1 calc R . .
C44 C 0.9047(3) 0.9133(18) 0.2146(4) 0.104(4) Uani 1 1 d . . .
C45 C 0.8963(4) 0.841(2) 0.2564(5) 0.144(8) Uani 1 1 d . . .
H45 H 0.8842 0.8841 0.2809 0.173 Uiso 1 1 calc R . .
C46 C 0.9061(4) 0.7084(19) 0.2602(4) 0.127(7) Uani 1 1 d . . .
H46 H 0.8960 0.6568 0.2841 0.152 Uiso 1 1 calc R . .
C47 C 0.9312(3) 0.6472(15) 0.2283(4) 0.097(4) Uani 1 1 d . . .
C48 C 0.9400(4) 0.5093(19) 0.2322(5) 0.129(7) Uani 1 1 d . . .
H48 H 0.9307 0.4598 0.2571 0.155 Uiso 1 1 calc R . .
C49 C 0.9624(4) 0.4450(13) 0.1992(5) 0.119(5) Uani 1 1 d . . .
H49 H 0.9642 0.3513 0.1986 0.143 Uiso 1 1 calc R . .
C50 C 0.9829(3) 0.5251(12) 0.1662(4) 0.098(4) Uani 1 1 d . . .
C51 C 1.0074(4) 0.4611(13) 0.1330(6) 0.117(4) Uani 1 1 d . . .
H51 H 1.0084 0.3674 0.1311 0.140 Uiso 1 1 calc R . .
C52 C 1.0282(4) 0.5344(14) 0.1057(5) 0.123(4) Uani 1 1 d . . .
H52 H 1.0417 0.4918 0.0823 0.148 Uiso 1 1 calc R . .
C53 C 1.0313(3) 0.6795(11) 0.1103(4) 0.084(3) Uani 1 1 d . . .
C54 C 1.0592(3) 0.7491(15) 0.0843(4) 0.109(4) Uani 1 1 d . . .
H54 H 1.0721 0.7043 0.0608 0.131 Uiso 1 1 calc R . .
C55 C 1.0672(3) 0.8803(14) 0.0932(4) 0.108(4) Uani 1 1 d . . .
H55 H 1.0854 0.9268 0.0758 0.129 Uiso 1 1 calc R . .
C56 C 1.0485(2) 0.9443(9) 0.1282(3) 0.072(3) Uani 1 1 d . . .
S4 S 1.05983(8) 1.1046(3) 0.14870(11) 0.0991(9) Uani 1 1 d . . .
C57 C 1.0279(3) 1.0881(11) 0.1927(3) 0.088(3) Uani 1 1 d . . .
H57 H 1.0239 1.1541 0.2153 0.105 Uiso 1 1 calc R . .
C58 C 1.0090(2) 0.9654(10) 0.1906(3) 0.075(3) Uani 1 1 d . . .
H58 H 0.9907 0.9395 0.2121 0.090 Uiso 1 1 calc R . .
C59 C 1.0195(2) 0.8818(10) 0.1535(3) 0.064(2) Uani 1 1 d . . .
C60 C 1.0081(2) 0.7449(10) 0.1429(3) 0.067(2) Uani 1 1 d . . .
C61 C 0.9782(2) 0.6685(10) 0.1663(3) 0.073(3) Uani 1 1 d . . .
C62 C 0.9453(2) 0.7230(11) 0.1912(3) 0.074(3) Uani 1 1 d . . .
C63 C 0.9256(2) 0.8494(11) 0.1794(3) 0.074(3) Uani 1 1 d . . .
C64 C 0.9273(2) 0.9220(11) 0.1354(3) 0.067(2) Uani 1 1 d . . .
C65 C 0.9332(2) 0.8580(8) 0.0899(3) 0.058(2) Uani 1 1 d . . .
C66 C 0.9227(2) 0.7223(8) 0.0770(3) 0.057(2) Uani 1 1 d . . .
C67 C 0.8991(2) 0.6241(9) 0.1009(3) 0.062(2) Uani 1 1 d . . .
H67 H 0.8897 0.6393 0.1306 0.075 Uiso 1 1 calc R . .
C68 C 0.8920(3) 0.5094(10) 0.0763(3) 0.079(3) Uani 1 1 d . . .
H68 H 0.8769 0.4379 0.0869 0.095 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 C34 1.693(11) . ?
S1 C1 1.720(12) . ?
C1 C2 1.380(18) . ?
C1 C32 1.400(11) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C31 1.397(13) . ?
C4 C5 1.53(2) . ?
C5 C6 1.36(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.34(2) . ?
C6 H6 0.9300 . ?
C7 C30 1.433(13) . ?
C7 C8 1.54(2) . ?
C8 C9 1.33(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.319(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.450(17) . ?
C10 C29 1.456(13) . ?
C11 C12 1.35(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.285(19) . ?
C12 H12 0.9300 . ?
C13 C28 1.441(13) . ?
C13 C14 1.455(19) . ?
C14 C15 1.34(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.30(2) . ?
C15 H15 0.9300 . ?
C16 C27 1.435(13) . ?
C16 C17 1.503(19) . ?
C17 C18 1.28(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.32(2) . ?
C18 H18 0.9300 . ?
C19 C26 1.432(12) . ?
C19 C20 1.487(17) . ?
C20 C21 1.325(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.233(17) . ?
C21 H21 0.9300 . ?
C22 C25 1.437(15) . ?
C22 S2 1.638(14) . ?
S2 C23 1.679(11) . ?
C23 C24 1.299(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.415(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.452(11) . ?
C26 C27 1.438(11) . ?
C27 C28 1.398(11) . ?
C28 C29 1.416(12) . ?
C29 C30 1.418(12) . ?
C30 C31 1.466(12) . ?
C31 C32 1.451(11) . ?
C32 C33 1.399(11) . ?
C33 C34 1.374(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
S3 C68 1.692(9) . ?
S3 C35 1.706(10) . ?
C35 C66 1.388(11) . ?
C35 C36 1.412(12) . ?
C36 C37 1.330(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.422(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.415(12) . ?
C38 C65 1.416(11) . ?
C39 C40 1.352(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.401(15) . ?
C41 C64 1.419(13) . ?
C42 C43 1.322(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.400(18) . ?
C43 H43 0.9300 . ?
C44 C63 1.408(14) . ?
C44 C45 1.427(18) . ?
C45 C46 1.35(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.412(18) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(18) . ?
C47 C62 1.399(12) . ?
C48 C49 1.391(18) . ?
C48 H48 0.9300 . ?
C49 C50 1.436(15) . ?
C49 H49 0.9300 . ?
C50 C61 1.427(14) . ?
C50 C51 1.435(16) . ?
C51 C52 1.298(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.444(15) . ?
C52 H52 0.9300 . ?
C53 C54 1.406(13) . ?
C53 C60 1.406(12) . ?
C54 C55 1.345(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.365(13) . ?
C55 H55 0.9300 . ?
C56 C59 1.388(11) . ?
C56 S4 1.718(10) . ?
S4 C57 1.703(10) . ?
C57 C58 1.364(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.400(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.431(12) . ?
C60 C61 1.447(11) . ?
C61 C62 1.448(12) . ?
C62 C63 1.436(13) . ?
C63 C64 1.439(12) . ?
C64 C65 1.457(11) . ?
C65 C66 1.427(11) . ?
C66 C67 1.449(10) . ?
C67 C68 1.341(11) . ?
C67 H67 0.9300 . ?
C68 H68 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
C34 S1 C1 91.4(5) . . ?
C2 C1 C32 121.9(12) . . ?
C2 C1 S1 125.9(11) . . ?
C32 C1 S1 112.0(8) . . ?
C1 C2 C3 118.2(15) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 121.9(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C31 120.9(15) . . ?
C3 C4 C5 122.5(15) . . ?
C31 C4 C5 116.4(15) . . ?
C6 C5 C4 117(2) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.5 . . ?
C7 C6 C5 126(2) . . ?
C7 C6 H6 116.8 . . ?
C5 C6 H6 116.8 . . ?
C6 C7 C30 118.7(18) . . ?
C6 C7 C8 126.4(17) . . ?
C30 C7 C8 114.9(14) . . ?
C9 C8 C7 118.0(13) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C10 C9 C8 128.3(18) . . ?
C10 C9 H9 115.8 . . ?
C8 C9 H9 115.9 . . ?
C9 C10 C11 127.2(15) . . ?
C9 C10 C29 115.2(15) . . ?
C11 C10 C29 117.6(11) . . ?
C12 C11 C10 120.1(13) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 124.4(19) . . ?
C13 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
C12 C13 C28 119.1(17) . . ?
C12 C13 C14 123.6(17) . . ?
C28 C13 C14 117.2(12) . . ?
C15 C14 C13 121.1(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 122.0(19) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C27 119.1(16) . . ?
C15 C16 C17 121.6(15) . . ?
C27 C16 C17 119.3(11) . . ?
C18 C17 C16 117.8(14) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 128.1(19) . . ?
C17 C18 H18 115.9 . . ?
C19 C18 H18 115.9 . . ?
C18 C19 C26 115.8(15) . . ?
C18 C19 C20 124.1(14) . . ?
C26 C19 C20 119.9(11) . . ?
C21 C20 C19 115.8(11) . . ?
C21 C20 H20 122.2 . . ?
C19 C20 H20 122.1 . . ?
C22 C21 C20 131.0(16) . . ?
C22 C21 H21 114.5 . . ?
C20 C21 H21 114.5 . . ?
C21 C22 C25 115.7(14) . . ?
C21 C22 S2 128.7(14) . . ?
C25 C22 S2 115.4(8) . . ?
C22 S2 C23 90.1(6) . . ?
C24 C23 S2 114.2(8) . . ?
C24 C23 H23 122.9 . . ?
S2 C23 H23 122.9 . . ?
C23 C24 C25 115.2(9) . . ?
C23 C24 H24 122.4 . . ?
C25 C24 H24 122.4 . . ?
C24 C25 C22 104.9(8) . . ?
C24 C25 C26 131.2(7) . . ?
C22 C25 C26 123.6(9) . . ?
C19 C26 C27 123.3(9) . . ?
C19 C26 C25 112.7(9) . . ?
C27 C26 C25 123.7(7) . . ?
C28 C27 C16 121.4(10) . . ?
C28 C27 C26 125.6(7) . . ?
C16 C27 C26 112.9(9) . . ?
C27 C28 C29 125.8(8) . . ?
C27 C28 C13 113.9(10) . . ?
C29 C28 C13 120.3(10) . . ?
C28 C29 C30 123.7(7) . . ?
C28 C29 C10 115.1(10) . . ?
C30 C29 C10 121.2(10) . . ?
C29 C30 C7 118.1(11) . . ?
C29 C30 C31 125.1(7) . . ?
C7 C30 C31 116.8(11) . . ?
C4 C31 C32 117.3(10) . . ?
C4 C31 C30 120.5(10) . . ?
C32 C31 C30 122.1(8) . . ?
C1 C32 C33 110.6(9) . . ?
C1 C32 C31 118.7(9) . . ?
C33 C32 C31 130.4(8) . . ?
C34 C33 C32 113.6(9) . . ?
C34 C33 H33 123.2 . . ?
C32 C33 H33 123.2 . . ?
C33 C34 S1 112.3(8) . . ?
C33 C34 H34 123.9 . . ?
S1 C34 H34 123.9 . . ?
C68 S3 C35 91.4(5) . . ?
C66 C35 C36 120.4(9) . . ?
C66 C35 S3 113.4(7) . . ?
C36 C35 S3 125.7(8) . . ?
C37 C36 C35 118.5(9) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 123.5(9) . . ?
C36 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C39 C38 C65 119.9(9) . . ?
C39 C38 C37 120.8(9) . . ?
C65 C38 C37 119.0(9) . . ?
C40 C39 C38 120.3(10) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 121.4(10) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 122.2(13) . . ?
C40 C41 C64 120.6(11) . . ?
C42 C41 C64 117.2(11) . . ?
C43 C42 C41 122.8(14) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C44 120.5(14) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C63 120.3(13) . . ?
C43 C44 C45 119.6(15) . . ?
C63 C44 C45 119.8(15) . . ?
C46 C45 C44 119.4(17) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 121.1(15) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C62 120.2(13) . . ?
C48 C47 C46 119.9(13) . . ?
C62 C47 C46 119.8(14) . . ?
C49 C48 C47 120.9(13) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.2(13) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C61 C50 C49 119.4(13) . . ?
C61 C50 C51 120.5(10) . . ?
C49 C50 C51 120.1(13) . . ?
C52 C51 C50 119.8(12) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 122.7(13) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 H52 118.6 . . ?
C54 C53 C60 122.3(10) . . ?
C54 C53 C52 119.1(12) . . ?
C60 C53 C52 118.5(10) . . ?
C55 C54 C53 120.3(11) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 119.3(11) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C59 122.6(10) . . ?
C55 C56 S4 124.8(8) . . ?
C59 C56 S4 112.4(8) . . ?
C57 S4 C56 91.4(5) . . ?
C58 C57 S4 111.3(8) . . ?
C58 C57 H57 124.4 . . ?
S4 C57 H57 124.4 . . ?
C57 C58 C59 114.7(9) . . ?
C57 C58 H58 122.6 . . ?
C59 C58 H58 122.6 . . ?
C56 C59 C58 110.1(9) . . ?
C56 C59 C60 119.8(9) . . ?
C58 C59 C60 129.7(8) . . ?
C53 C60 C59 115.1(8) . . ?
C53 C60 C61 119.3(9) . . ?
C59 C60 C61 125.3(9) . . ?
C50 C61 C60 116.1(10) . . ?
C50 C61 C62 117.2(9) . . ?
C60 C61 C62 126.6(9) . . ?
C47 C62 C63 117.8(10) . . ?
C47 C62 C61 118.3(11) . . ?
C63 C62 C61 123.9(8) . . ?
C44 C63 C62 118.0(10) . . ?
C44 C63 C64 116.1(11) . . ?
C62 C63 C64 125.8(8) . . ?
C41 C64 C63 119.2(10) . . ?
C41 C64 C65 116.8(9) . . ?
C63 C64 C65 123.9(9) . . ?
C38 C65 C66 116.5(8) . . ?
C38 C65 C64 117.4(8) . . ?
C66 C65 C64 125.9(8) . . ?
C35 C66 C65 121.4(8) . . ?
C35 C66 C67 108.5(8) . . ?
C65 C66 C67 129.9(8) . . ?
C68 C67 C66 113.9(8) . . ?
C68 C67 H67 123.1 . . ?
C66 C67 H67 123.1 . . ?
C67 C68 S3 112.7(7) . . ?
C67 C68 H68 123.6 . . ?
S3 C68 H68 123.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_mon
_database_code_depnum_ccdc_archive 'CCDC 2184341'
loop_
_audit_author_name
_audit_author_address
'Tatiana Soler'
;Universidad de Alicante
Spain
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1,20-dithia[9]helicene
_chemical_name_common            endo-dithia[9]helicene
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H18 S2'
_chemical_formula_sum            'C34 H18 S2'
_chemical_formula_weight         490.60

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/n'

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

_cell_length_a                   9.712(2)
_cell_length_b                   9.709(3)
_cell_length_c                   25.072(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.401(7)
_cell_angle_gamma                90.00
_cell_volume                     2357.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    531
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      15.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'Bruker/Siemens SADABS V2.03'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            18665
_diffrn_reflns_av_R_equivalents  0.4464
_diffrn_reflns_av_sigmaI/netI    0.4024
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.11
_reflns_number_total             4193
_reflns_number_gt                1054
_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)+(0.0050P)²] 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         4193
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3094
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   0.686
_refine_ls_restrained_S_all      0.686
_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 0.55922(19) 0.3904(2) 0.55180(7) 0.0586(6) Uani 1 1 d . . .
C1 C 0.7040(8) 0.4923(8) 0.5608(3) 0.071(3) Uani 1 1 d . . .
H1 H 0.7088 0.5804 0.5465 0.085 Uiso 1 1 calc R . .
C2 C 0.8088(9) 0.4338(10) 0.5900(3) 0.077(3) Uani 1 1 d . . .
H2 H 0.8929 0.4766 0.5992 0.092 Uiso 1 1 calc R . .
C3 C 0.7749(9) 0.2963(9) 0.6054(3) 0.059(2) Uani 1 1 d . . .
C4 C 0.8672(9) 0.2003(12) 0.6309(3) 0.082(3) Uani 1 1 d . . .
H4 H 0.9542 0.2277 0.6451 0.098 Uiso 1 1 calc R . .
C5 C 0.8261(10) 0.0664(11) 0.6342(3) 0.082(3) Uani 1 1 d . . .
H5 H 0.8882 0.0005 0.6483 0.099 Uiso 1 1 calc R . .
C6 C 0.6898(10) 0.0263(9) 0.6165(3) 0.063(2) Uani 1 1 d . . .
C7 C 0.6586(11) -0.1177(10) 0.6126(3) 0.088(3) Uani 1 1 d . . .
H7 H 0.7207 -0.1817 0.6281 0.106 Uiso 1 1 calc R . .
C8 C 0.5405(12) -0.1608(10) 0.5866(4) 0.089(4) Uani 1 1 d . . .
H8 H 0.5269 -0.2546 0.5808 0.107 Uiso 1 1 calc R . .
C9 C 0.4358(11) -0.0671(10) 0.5678(3) 0.072(3) Uani 1 1 d . . .
C10 C 0.3177(12) -0.1116(10) 0.5366(4) 0.091(4) Uani 1 1 d . . .
H10 H 0.3054 -0.2052 0.5300 0.110 Uiso 1 1 calc R . .
C11 C 0.2224(11) -0.0225(12) 0.5162(3) 0.092(4) Uani 1 1 d . . .
H11 H 0.1558 -0.0513 0.4899 0.111 Uiso 1 1 calc R . .
C12 C 0.2230(10) 0.1142(12) 0.5343(3) 0.070(2) Uani 1 1 d . . .
C13 C 0.1206(11) 0.2112(14) 0.5162(4) 0.097(4) Uani 1 1 d . . .
H13 H 0.0513 0.1844 0.4906 0.117 Uiso 1 1 calc R . .
C14 C 0.1212(11) 0.3394(14) 0.5349(5) 0.103(4) Uani 1 1 d . . .
H14 H 0.0582 0.4028 0.5195 0.124 Uiso 1 1 calc R . .
C15 C 0.2151(10) 0.3817(11) 0.5774(4) 0.073(3) Uani 1 1 d . . .
C16 C 0.2197(12) 0.5183(12) 0.5961(5) 0.110(5) Uani 1 1 d . . .
H16 H 0.1547 0.5809 0.5816 0.133 Uiso 1 1 calc R . .
C17 C 0.3123(13) 0.5606(12) 0.6333(5) 0.115(6) Uani 1 1 d . . .
H17 H 0.3205 0.6541 0.6409 0.138 Uiso 1 1 calc R . .
C18 C 0.4011(11) 0.4638(10) 0.6623(4) 0.079(3) Uani 1 1 d . . .
C19 C 0.5056(14) 0.5028(13) 0.7022(5) 0.119(5) Uani 1 1 d . . .
H19 H 0.5199 0.5959 0.7094 0.143 Uiso 1 1 calc R . .
C20 C 0.5850(12) 0.4096(15) 0.7301(4) 0.118(5) Uani 1 1 d . . .
H20 H 0.6627 0.4384 0.7511 0.141 Uiso 1 1 calc R . .
C21 C 0.5502(9) 0.2664(12) 0.7274(3) 0.077(3) Uani 1 1 d . . .
C22 C 0.6139(11) 0.1672(15) 0.7637(4) 0.113(5) Uani 1 1 d . . .
H22 H 0.6925 0.1921 0.7851 0.136 Uiso 1 1 calc R . .
C23 C 0.5637(13) 0.0401(14) 0.7677(4) 0.112(5) Uani 1 1 d . . .
H23 H 0.6087 -0.0221 0.7913 0.135 Uiso 1 1 calc R . .
C24 C 0.4436(10) -0.0013(11) 0.7369(3) 0.074(3) Uani 1 1 d . . .
C25 C 0.3640(11) -0.1184(12) 0.7413(4) 0.101(4) Uani 1 1 d . . .
H25 H 0.3911 -0.1891 0.7649 0.121 Uiso 1 1 calc R . .
C26 C 0.2482(10) -0.1247(9) 0.7106(3) 0.087(3) Uani 1 1 d . . .
H26 H 0.1853 -0.1969 0.7101 0.105 Uiso 1 1 calc R . .
S2 S 0.2305(2) 0.02342(19) 0.67105(7) 0.0640(7) Uani 1 1 d . . .
C27 C 0.3844(7) 0.0905(8) 0.6977(3) 0.053(2) Uani 1 1 d . . .
C28 C 0.4420(8) 0.2234(8) 0.6905(3) 0.052(2) Uani 1 1 d . . .
C29 C 0.3835(7) 0.3211(8) 0.6510(3) 0.049(2) Uani 1 1 d . . .
C30 C 0.3096(7) 0.2849(8) 0.6009(3) 0.050(2) Uani 1 1 d . . .
C31 C 0.3316(8) 0.1594(8) 0.5716(3) 0.050(2) Uani 1 1 d . . .
C32 C 0.4527(8) 0.0754(9) 0.5799(2) 0.049(2) Uani 1 1 d . . .
C33 C 0.5891(8) 0.1221(8) 0.5963(2) 0.0454(19) Uani 1 1 d . . .
C34 C 0.6415(8) 0.2608(8) 0.5894(2) 0.0463(19) 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 1.719(7) . ?
S1 C34 1.731(7) . ?
C1 C2 1.335(9) . ?
C2 C3 1.436(10) . ?
C3 C34 1.370(8) . ?
C3 C4 1.412(10) . ?
C4 C5 1.365(10) . ?
C5 C6 1.417(10) . ?
C6 C33 1.415(9) . ?
C6 C7 1.432(10) . ?
C7 C8 1.342(10) . ?
C8 C9 1.418(11) . ?
C9 C10 1.405(10) . ?
C9 C32 1.424(10) . ?
C10 C11 1.340(11) . ?
C11 C12 1.402(11) . ?
C12 C13 1.419(11) . ?
C12 C31 1.424(9) . ?
C13 C14 1.331(11) . ?
C14 C15 1.410(11) . ?
C15 C16 1.406(12) . ?
C15 C30 1.411(10) . ?
C16 C17 1.311(13) . ?
C17 C18 1.436(12) . ?
C18 C19 1.421(12) . ?
C18 C29 1.422(9) . ?
C19 C20 1.349(13) . ?
C20 C21 1.430(12) . ?
C21 C28 1.410(9) . ?
C21 C22 1.433(12) . ?
C22 C23 1.333(12) . ?
C23 C24 1.408(12) . ?
C24 C25 1.385(11) . ?
C24 C27 1.416(10) . ?
C25 C26 1.314(10) . ?
C26 S2 1.749(8) . ?
S2 C27 1.717(7) . ?
C27 C28 1.423(9) . ?
C28 C29 1.455(9) . ?
C29 C30 1.441(8) . ?
C30 C31 1.448(8) . ?
C31 C32 1.433(9) . ?
C32 C33 1.430(8) . ?
C33 C34 1.455(9) . ?

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 C34 90.5(4) . . ?
C2 C1 S1 114.1(7) . . ?
C1 C2 C3 111.2(8) . . ?
C34 C3 C4 121.3(8) . . ?
C34 C3 C2 112.7(8) . . ?
C4 C3 C2 125.8(9) . . ?
C5 C4 C3 118.6(9) . . ?
C4 C5 C6 120.8(9) . . ?
C33 C6 C5 122.4(8) . . ?
C33 C6 C7 118.7(9) . . ?
C5 C6 C7 118.5(9) . . ?
C8 C7 C6 120.4(10) . . ?
C7 C8 C9 121.7(10) . . ?
C10 C9 C8 121.5(11) . . ?
C10 C9 C32 119.6(9) . . ?
C8 C9 C32 119.0(9) . . ?
C11 C10 C9 121.6(11) . . ?
C10 C11 C12 120.1(11) . . ?
C11 C12 C13 122.6(11) . . ?
C11 C12 C31 119.3(10) . . ?
C13 C12 C31 118.1(10) . . ?
C14 C13 C12 121.6(12) . . ?
C13 C14 C15 121.6(12) . . ?
C16 C15 C14 121.9(12) . . ?
C16 C15 C30 119.1(10) . . ?
C14 C15 C30 119.0(10) . . ?
C17 C16 C15 122.4(13) . . ?
C16 C17 C18 120.6(12) . . ?
C19 C18 C29 117.9(10) . . ?
C19 C18 C17 123.5(11) . . ?
C29 C18 C17 118.6(10) . . ?
C20 C19 C18 122.3(13) . . ?
C19 C20 C21 120.3(13) . . ?
C28 C21 C20 118.7(10) . . ?
C28 C21 C22 118.8(10) . . ?
C20 C21 C22 122.3(12) . . ?
C23 C22 C21 121.9(12) . . ?
C22 C23 C24 121.0(13) . . ?
C25 C24 C23 129.4(11) . . ?
C25 C24 C27 111.9(9) . . ?
C23 C24 C27 118.5(10) . . ?
C26 C25 C24 116.7(11) . . ?
C25 C26 S2 109.7(9) . . ?
C27 S2 C26 92.7(4) . . ?
C24 C27 C28 121.0(8) . . ?
C24 C27 S2 109.1(7) . . ?
C28 C27 S2 129.3(6) . . ?
C21 C28 C27 117.8(8) . . ?
C21 C28 C29 119.1(8) . . ?
C27 C28 C29 122.7(7) . . ?
C18 C29 C30 117.1(8) . . ?
C18 C29 C28 117.7(8) . . ?
C30 C29 C28 125.1(7) . . ?
C15 C30 C29 117.8(8) . . ?
C15 C30 C31 117.7(8) . . ?
C29 C30 C31 124.4(7) . . ?
C12 C31 C32 118.6(8) . . ?
C12 C31 C30 117.5(8) . . ?
C32 C31 C30 123.8(8) . . ?
C9 C32 C33 117.3(8) . . ?
C9 C32 C31 116.2(8) . . ?
C33 C32 C31 126.4(8) . . ?
C6 C33 C32 119.6(8) . . ?
C6 C33 C34 114.3(7) . . ?
C32 C33 C34 125.8(7) . . ?
C3 C34 C33 122.0(7) . . ?
C3 C34 S1 111.3(7) . . ?
C33 C34 S1 125.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044
