# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_OPE3-Ph_19s088
_database_code_depnum_ccdc_archive 'CCDC 1996615'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2019-03-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 S2'
_chemical_formula_sum            'C26 H18 S2'
_chemical_formula_weight         394.52
_chemical_melting_point          ?

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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3046(10)
_cell_length_b                   8.9443(8)
_cell_length_c                   9.1320(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.241(7)
_cell_angle_gamma                90
_cell_volume                     994.65(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2573
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.7910
_cell_measurement_theta_min      3.1930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995). 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.4856
_exptl_crystal_size_mid          0.2155
_exptl_crystal_size_min          0.0938
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   94.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  178.0000  -30.0000 118

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   58.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  -19.0000   90.0000 220

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   58.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  -19.0000    0.0000 220

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   21.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -      -19.7032 -100.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -89.00    9.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -      -19.7032  -77.0000  120.0000 196

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   81.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  178.0000   30.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0275130000
_diffrn_orient_matrix_UB_12      -0.0304865000
_diffrn_orient_matrix_UB_13      0.0563699000
_diffrn_orient_matrix_UB_21      -0.0328471000
_diffrn_orient_matrix_UB_22      -0.0443891000
_diffrn_orient_matrix_UB_23      -0.0535333000
_diffrn_orient_matrix_UB_31      0.0394222000
_diffrn_orient_matrix_UB_32      -0.0581451000
_diffrn_orient_matrix_UB_33      0.0113410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1848
_reflns_number_total             2287
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
   (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_data_collection       
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
   (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_data_reduction        
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
   (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'ShelXL 2018/3 multi-CPU version (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+0.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          ?

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.95088(4) 0.50607(6) 0.17067(5) 0.0278(2) Uani 1 1 d . . . . .
C1 C 0.83568(17) 0.4170(3) 0.0541(2) 0.0307(5) Uani 1 1 d . . . . .
H1A H 0.799(2) 0.496(3) -0.006(3) 0.046(7) Uiso 1 1 d . . . . .
H1B H 0.8660(19) 0.344(3) -0.012(3) 0.045(7) Uiso 1 1 d . . . . .
C2 C 0.76612(18) 0.3431(2) 0.1609(2) 0.0289(5) Uani 1 1 d . . . . .
H2A H 0.6874(18) 0.329(3) 0.112(2) 0.032(6) Uiso 1 1 d . . . . .
H2B H 0.7971(17) 0.243(3) 0.192(2) 0.036(6) Uiso 1 1 d . . . . .
C3 C 0.77624(15) 0.4402(2) 0.2972(2) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.70718(16) 0.4417(2) 0.4045(2) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.6379(18) 0.384(3) 0.389(2) 0.033(6) Uiso 1 1 d . . . . .
C5 C 0.73210(16) 0.5317(2) 0.5315(2) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.82646(16) 0.6226(2) 0.5459(2) 0.0262(4) Uani 1 1 d . . . . .
H6 H 0.8433(17) 0.686(2) 0.635(2) 0.030(6) Uiso 1 1 d . . . . .
C7 C 0.89563(16) 0.6224(2) 0.4378(2) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.9630(19) 0.684(3) 0.453(3) 0.042(7) Uiso 1 1 d . . . . .
C8 C 0.87069(16) 0.5294(2) 0.3149(2) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.66389(16) 0.5281(2) 0.6477(2) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.61158(17) 0.5211(2) 0.7470(2) 0.0238(4) Uani 1 1 d . . . . .
C11 C 0.55339(15) 0.51149(19) 0.8740(2) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.48229(16) 0.3915(2) 0.8889(2) 0.0242(4) Uani 1 1 d . . . . .
H12 H 0.4696(16) 0.315(3) 0.811(2) 0.028(5) Uiso 1 1 d . . . . .
C13 C 0.43003(16) 0.3800(2) 1.0134(2) 0.0239(4) Uani 1 1 d . . . . .
H13 H 0.3802(17) 0.301(2) 1.026(2) 0.028(6) Uiso 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
S C1 1.829(2) . ?
S C8 1.7675(19) . ?
C1 C2 1.536(3) . ?
C2 C3 1.508(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.409(3) . ?
C5 C6 1.408(3) . ?
C5 C9 1.444(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.396(3) . ?
C9 C10 1.186(3) . ?
C10 C11 1.450(3) . ?
C11 C12 1.403(3) . ?
C11 C13 1.407(3) 3_667 ?
C12 C13 1.388(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
C8 S C1 90.93(9) . . ?
C2 C1 S 105.90(13) . . ?
C3 C2 C1 106.77(17) . . ?
C4 C3 C2 127.07(17) . . ?
C4 C3 C8 119.71(17) . . ?
C8 C3 C2 113.11(17) . . ?
C3 C4 C5 120.31(17) . . ?
C4 C5 C9 120.74(17) . . ?
C6 C5 C4 119.05(17) . . ?
C6 C5 C9 120.19(17) . . ?
C7 C6 C5 120.87(17) . . ?
C6 C7 C8 118.96(18) . . ?
C3 C8 S 112.93(14) . . ?
C7 C8 S 125.98(16) . . ?
C7 C8 C3 121.07(18) . . ?
C10 C9 C5 176.89(19) . . ?
C9 C10 C11 176.8(2) . . ?
C12 C11 C10 120.62(17) . . ?
C12 C11 C13 118.89(18) . 3_667 ?
C13 C11 C10 120.46(16) 3_667 . ?
C13 C12 C11 120.33(17) . . ?
C12 C13 C11 120.78(18) . 3_667 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0469 -1.0021 -0.0108 -0.0013 0.0278 0.0335 -0.0389
1 0 0 0.0469 1.0021 0.0108 0.0013 -0.0278 -0.0335 0.0389
0 -1 0 0.2427 0.0212 -1.0022 0.0023 0.0301 0.0437 0.0591
0 1 0 0.2427 -0.0212 1.0022 -0.0023 -0.0301 -0.0437 -0.0591
-1 0 1 0.0679 -1.0051 -0.0050 1.0006 0.0842 -0.0203 -0.0280
1 0 -1 0.0679 1.0051 0.0050 -1.0006 -0.0842 0.0203 0.0280

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'slow exchange of methanol into DCM solution'
_exptl_crystal_preparation       'single-molecule junction'
####################################################################### 
# 
# 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_OPE3-An_19s370
_database_code_depnum_ccdc_archive 'CCDC 1996616'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2019-12-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 S2'
_chemical_formula_sum            'C34 H22 S2'
_chemical_formula_weight         494.63
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7811(4)
_cell_length_b                   23.2361(11)
_cell_length_c                   11.2452(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.171(2)
_cell_angle_gamma                90
_cell_volume                     2428.29(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9513.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0850
1.00 0.00 0.00 0.0380
-1.00 -1.00 1.00 0.1690
0.00 1.00 -1.00 0.1960
0.00 0.00 1.00 0.1320
0.00 1.00 0.00 0.1660
0.00 -2.00 -1.00 0.2010
0.00 -1.00 0.00 0.3010

_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.454
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure) and 1 run of 115 ω-scans (scan width 0.5°, 
7.5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5256
_reflns_number_total             7116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          
;
 C(24) with corresponding H atoms is disordered between positions A and B 
 with occupancies 0.802(7) and 0.198(7), C(34) between positions A and B 
 with occupancies 0.908(4) and 0.092(4).  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C34A-C33 \\sim C34B-C33
 with sigma of 0.02
 S2-C34B \\sim S2-C34A
 with sigma of 0.02
 S1-C24B \\sim S1-C24A
 with sigma of 0.02
 C24B-C23 \\sim C24A-C23
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24B) = Uanis(C24A)
Uanis(C34B) = Uanis(C34A)
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23(H23C,H23D), C33(H33A,H33B), C33(H33C,H33D), C24A(H24A,
 H24B), C34A(H34A,H34B), C24B(H24C,H24D), C34B(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C22(H22), C28(H28), C29(H29), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.33869(5) 0.74238(2) 0.88726(5) 0.03117(12) Uani 1 1 d D . . . .
S2 S 0.06809(5) 0.06791(2) 0.35110(4) 0.03058(12) Uani 1 1 d D . . . .
C1 C 0.69398(15) 0.48073(6) 0.63762(13) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.63009(15) 0.45877(6) 0.72504(13) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.66701(17) 0.48055(6) 0.84939(14) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.737390 0.510021 0.875181 0.023 Uiso 1 1 calc R U . . .
C4 C 0.60263(18) 0.45963(7) 0.93192(15) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.628451 0.474667 1.014524 0.028 Uiso 1 1 calc R U . . .
C5 C 0.49774(18) 0.41573(7) 0.89552(15) 0.0244(3) Uani 1 1 d . . . . .
H5 H 0.451995 0.402071 0.953187 0.029 Uiso 1 1 calc R U . . .
C6 C 0.46190(17) 0.39291(7) 0.77816(15) 0.0205(3) Uani 1 1 d . . . . .
H6 H 0.393102 0.362726 0.755653 0.025 Uiso 1 1 calc R U . . .
C7 C 0.52613(15) 0.41366(6) 0.68847(14) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.49036(15) 0.39043(6) 0.56635(14) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.55444(16) 0.41244(6) 0.47885(14) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.52099(17) 0.38972(7) 0.35544(15) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.451952 0.359754 0.329888 0.026 Uiso 1 1 calc R U . . .
C11 C 0.58648(19) 0.41031(7) 0.27336(15) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.562856 0.394548 0.191482 0.031 Uiso 1 1 calc R U . . .
C12 C 0.68929(18) 0.45495(7) 0.30937(15) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.735063 0.468744 0.251831 0.030 Uiso 1 1 calc R U . . .
C13 C 0.72321(17) 0.47835(7) 0.42614(14) 0.0205(3) Uani 1 1 d . . . . .
H13 H 0.791563 0.508681 0.448775 0.025 Uiso 1 1 calc R U . . .
C14 C 0.65734(15) 0.45785(6) 0.51484(13) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.79812(16) 0.52571(6) 0.67435(14) 0.0178(3) Uani 1 1 d . . . . .
C16 C 0.88771(16) 0.56258(6) 0.70720(14) 0.0186(3) Uani 1 1 d . . . . .
C17 C 0.99613(16) 0.60573(6) 0.75329(14) 0.0178(3) Uani 1 1 d . . . . .
C18 C 1.07222(17) 0.60813(7) 0.88093(15) 0.0211(3) Uani 1 1 d . . . . .
H18 H 1.051773 0.581012 0.936303 0.025 Uiso 1 1 calc R U . . .
C19 C 1.17689(17) 0.64946(7) 0.92774(15) 0.0229(3) Uani 1 1 d . . . . .
H19 H 1.227548 0.651211 1.014766 0.027 Uiso 1 1 calc R U . . .
C20 C 1.20674(17) 0.68838(7) 0.84540(16) 0.0218(3) Uani 1 1 d . . . . .
C21 C 1.13272(17) 0.68659(6) 0.71712(15) 0.0209(3) Uani 1 1 d . . . . .
C22 C 1.02744(17) 0.64537(7) 0.67131(15) 0.0203(3) Uani 1 1 d . . . . .
H22 H 0.976319 0.643905 0.584350 0.024 Uiso 1 1 calc R U . . .
C23 C 1.1794(2) 0.73240(8) 0.64353(18) 0.0315(4) Uani 1 1 d D . . . .
H23A H 1.108763 0.764287 0.623031 0.038 Uiso 0.802(7) 1 calc R U P A 1
H23B H 1.187343 0.716259 0.564474 0.038 Uiso 0.802(7) 1 calc R U P A 1
H23C H 1.227572 0.714135 0.587739 0.038 Uiso 0.198(7) 1 calc R U P A 2
H23D H 1.093684 0.753200 0.590523 0.038 Uiso 0.198(7) 1 calc R U P A 2
C25 C 0.39445(16) 0.34266(7) 0.53282(15) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.32625(16) 0.29934(7) 0.50533(15) 0.0207(3) Uani 1 1 d . . . . .
C27 C 0.25763(16) 0.24432(6) 0.47340(15) 0.0188(3) Uani 1 1 d . . . . .
C28 C 0.27281(17) 0.20220(7) 0.56530(15) 0.0205(3) Uani 1 1 d . . . . .
H28 H 0.322183 0.211314 0.650235 0.025 Uiso 1 1 calc R U . . .
C29 C 0.21703(18) 0.14728(7) 0.53474(16) 0.0232(3) Uani 1 1 d . . . . .
H29 H 0.228069 0.118859 0.597764 0.028 Uiso 1 1 calc R U . . .
C30 C 0.14466(17) 0.13470(6) 0.40999(15) 0.0208(3) Uani 1 1 d . . . . .
C31 C 0.12586(16) 0.17643(7) 0.31725(14) 0.0201(3) Uani 1 1 d . . . . .
C32 C 0.18229(17) 0.23102(7) 0.34863(15) 0.0207(3) Uani 1 1 d . . . . .
H32 H 0.169899 0.259478 0.285496 0.025 Uiso 1 1 calc R U . . .
C33 C 0.0399(2) 0.15558(8) 0.18917(17) 0.0317(4) Uani 1 1 d D . . . .
H33A H 0.078572 0.171825 0.124842 0.038 Uiso 0.908(4) 1 calc R U P B 1
H33B H -0.062129 0.167270 0.169447 0.038 Uiso 0.908(4) 1 calc R U P B 1
H33C H -0.034670 0.184312 0.148183 0.038 Uiso 0.092(4) 1 calc R U P B 2
H33D H 0.103765 0.150495 0.136857 0.038 Uiso 0.092(4) 1 calc R U P B 2
C24A C 1.3271(3) 0.75429(14) 0.7266(2) 0.0313(7) Uani 0.802(7) 1 d D . P A 1
H24A H 1.337163 0.795827 0.711630 0.038 Uiso 0.802(7) 1 calc R U P A 1
H24B H 1.405157 0.733324 0.706459 0.038 Uiso 0.802(7) 1 calc R U P A 1
C34A C 0.0529(2) 0.09020(9) 0.19244(19) 0.0314(5) Uani 0.908(4) 1 d D . P B 1
H34A H 0.139032 0.078102 0.170482 0.038 Uiso 0.908(4) 1 calc R U P B 1
H34B H -0.033153 0.072615 0.131985 0.038 Uiso 0.908(4) 1 calc R U P B 1
C24B C 1.2772(14) 0.7730(5) 0.7254(9) 0.0313(7) Uani 0.198(7) 1 d D . P A 2
H24C H 1.227648 0.810190 0.725305 0.038 Uiso 0.198(7) 1 calc R U P A 2
H24D H 1.360910 0.779905 0.695586 0.038 Uiso 0.198(7) 1 calc R U P A 2
C34B C -0.029(2) 0.1004(7) 0.2009(15) 0.0314(5) Uani 0.092(4) 1 d D . P B 2
H34C H -0.026359 0.074378 0.131906 0.038 Uiso 0.092(4) 1 calc R U P B 2
H34D H -0.130437 0.106909 0.195613 0.038 Uiso 0.092(4) 1 calc R U P B 2


_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 C20 1.7556(16) . ?
S1 C24A 1.796(3) . ?
S1 C24B 1.871(10) . ?
S2 C30 1.7603(15) . ?
S2 C34A 1.819(2) . ?
S2 C34B 1.823(15) . ?
C1 C2 1.414(2) . ?
C1 C14 1.417(2) . ?
C1 C15 1.428(2) . ?
C2 C3 1.424(2) . ?
C2 C7 1.429(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.428(2) . ?
C7 C8 1.414(2) . ?
C8 C9 1.417(2) . ?
C8 C25 1.426(2) . ?
C9 C10 1.424(2) . ?
C9 C14 1.427(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.427(2) . ?
C15 C16 1.198(2) . ?
C16 C17 1.434(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.403(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 C21 1.398(2) . ?
C21 C22 1.383(2) . ?
C21 C23 1.504(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24A 1.541(3) . ?
C23 C24B 1.450(10) . ?
C25 C26 1.194(2) . ?
C26 C27 1.437(2) . ?
C27 C28 1.397(2) . ?
C27 C32 1.401(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(2) . ?
C30 C31 1.394(2) . ?
C31 C32 1.384(2) . ?
C31 C33 1.504(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34A 1.524(3) . ?
C33 C34B 1.471(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?

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
C20 S1 C24A 91.71(9) . . ?
C20 S1 C24B 91.4(3) . . ?
C30 S2 C34A 90.75(8) . . ?
C30 S2 C34B 91.1(5) . . ?
C2 C1 C14 120.64(13) . . ?
C2 C1 C15 119.54(13) . . ?
C14 C1 C15 119.82(13) . . ?
C1 C2 C3 121.52(13) . . ?
C1 C2 C7 119.58(13) . . ?
C3 C2 C7 118.90(13) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.82(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.51(15) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.36(15) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.03(15) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.35(13) . . ?
C8 C7 C2 119.85(13) . . ?
C8 C7 C6 121.80(14) . . ?
C7 C8 C9 120.51(13) . . ?
C7 C8 C25 119.79(13) . . ?
C9 C8 C25 119.63(13) . . ?
C8 C9 C10 121.74(14) . . ?
C8 C9 C14 119.71(13) . . ?
C10 C9 C14 118.54(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.05(15) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.39(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.43(15) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.85(15) . . ?
C14 C13 H13 119.6 . . ?
C1 C14 C9 119.69(13) . . ?
C1 C14 C13 121.57(14) . . ?
C9 C14 C13 118.72(13) . . ?
C16 C15 C1 178.41(17) . . ?
C15 C16 C17 176.94(16) . . ?
C18 C17 C16 119.76(14) . . ?
C18 C17 C22 119.57(14) . . ?
C22 C17 C16 120.67(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.86(14) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.89(15) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 S1 125.19(13) . . ?
C19 C20 C21 121.29(14) . . ?
C21 C20 S1 113.50(12) . . ?
C20 C21 C23 113.46(14) . . ?
C22 C21 C20 119.40(14) . . ?
C22 C21 C23 127.14(15) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.98(15) . . ?
C21 C22 H22 120.0 . . ?
C21 C23 H23A 110.4 . . ?
C21 C23 H23B 110.4 . . ?
C21 C23 H23C 109.4 . . ?
C21 C23 H23D 109.4 . . ?
C21 C23 C24A 106.73(16) . . ?
H23A C23 H23B 108.6 . . ?
H23C C23 H23D 108.0 . . ?
C24A C23 H23A 110.4 . . ?
C24A C23 H23B 110.4 . . ?
C24B C23 C21 111.4(4) . . ?
C24B C23 H23C 109.4 . . ?
C24B C23 H23D 109.4 . . ?
C26 C25 C8 173.30(16) . . ?
C25 C26 C27 174.22(16) . . ?
C28 C27 C26 120.32(14) . . ?
C28 C27 C32 119.18(14) . . ?
C32 C27 C26 120.38(14) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.18(14) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.69(15) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 S2 125.99(12) . . ?
C29 C30 C31 121.01(14) . . ?
C31 C30 S2 112.99(12) . . ?
C30 C31 C33 113.35(14) . . ?
C32 C31 C30 119.84(14) . . ?
C32 C31 C33 126.80(15) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.07(15) . . ?
C31 C32 H32 120.0 . . ?
C31 C33 H33A 110.5 . . ?
C31 C33 H33B 110.5 . . ?
C31 C33 H33C 109.8 . . ?
C31 C33 H33D 109.8 . . ?
C31 C33 C34A 106.30(15) . . ?
H33A C33 H33B 108.7 . . ?
H33C C33 H33D 108.3 . . ?
C34A C33 H33A 110.5 . . ?
C34A C33 H33B 110.5 . . ?
C34B C33 C31 109.2(6) . . ?
C34B C33 H33C 109.8 . . ?
C34B C33 H33D 109.8 . . ?
S1 C24A H24A 110.1 . . ?
S1 C24A H24B 110.1 . . ?
C23 C24A S1 108.20(15) . . ?
C23 C24A H24A 110.1 . . ?
C23 C24A H24B 110.1 . . ?
H24A C24A H24B 108.4 . . ?
S2 C34A H34A 110.4 . . ?
S2 C34A H34B 110.4 . . ?
C33 C34A S2 106.75(13) . . ?
C33 C34A H34A 110.4 . . ?
C33 C34A H34B 110.4 . . ?
H34A C34A H34B 108.6 . . ?
S1 C24B H24C 110.0 . . ?
S1 C24B H24D 110.0 . . ?
C23 C24B S1 108.6(6) . . ?
C23 C24B H24C 110.0 . . ?
C23 C24B H24D 110.0 . . ?
H24C C24B H24D 108.4 . . ?
S2 C34B H34C 109.9 . . ?
S2 C34B H34D 109.9 . . ?
C33 C34B S2 109.0(9) . . ?
C33 C34B H34C 109.9 . . ?
C33 C34B H34D 109.9 . . ?
H34C C34B H34D 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C20 C21 C22 178.93(12) . . . . ?
S1 C20 C21 C23 -1.66(18) . . . . ?
S2 C30 C31 C32 -178.91(12) . . . . ?
S2 C30 C31 C33 2.18(18) . . . . ?
C1 C2 C3 C4 178.85(14) . . . . ?
C1 C2 C7 C6 -179.12(13) . . . . ?
C1 C2 C7 C8 1.4(2) . . . . ?
C2 C1 C14 C9 0.3(2) . . . . ?
C2 C1 C14 C13 -178.37(13) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C7 C8 C9 -1.4(2) . . . . ?
C2 C7 C8 C25 175.49(13) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C3 C2 C7 C8 -178.49(13) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C5 C6 C7 C8 179.91(15) . . . . ?
C6 C7 C8 C9 179.14(13) . . . . ?
C6 C7 C8 C25 -3.9(2) . . . . ?
C7 C2 C3 C4 -1.2(2) . . . . ?
C7 C8 C9 C10 179.70(14) . . . . ?
C7 C8 C9 C14 0.9(2) . . . . ?
C8 C9 C10 C11 -178.20(15) . . . . ?
C8 C9 C14 C1 -0.3(2) . . . . ?
C8 C9 C14 C13 178.42(13) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C9 C14 C1 -179.18(13) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C1 178.42(14) . . . . ?
C12 C13 C14 C9 -0.3(2) . . . . ?
C14 C1 C2 C3 179.04(13) . . . . ?
C14 C1 C2 C7 -0.9(2) . . . . ?
C14 C9 C10 C11 0.6(2) . . . . ?
C15 C1 C2 C3 0.1(2) . . . . ?
C15 C1 C2 C7 -179.85(13) . . . . ?
C15 C1 C14 C9 179.28(13) . . . . ?
C15 C1 C14 C13 0.6(2) . . . . ?
C16 C17 C18 C19 -179.76(15) . . . . ?
C16 C17 C22 C21 -179.73(14) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C17 C22 C21 -0.2(2) . . . . ?
C18 C19 C20 S1 -178.28(12) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C19 C20 C21 C23 179.60(16) . . . . ?
C20 S1 C24A C23 22.2(2) . . . . ?
C20 S1 C24B C23 -12.0(8) . . . . ?
C20 C21 C22 C17 -0.2(2) . . . . ?
C20 C21 C23 C24A 18.0(2) . . . . ?
C20 C21 C23 C24B -7.9(7) . . . . ?
C21 C23 C24A S1 -26.0(3) . . . . ?
C21 C23 C24B S1 13.0(10) . . . . ?
C22 C17 C18 C19 0.7(2) . . . . ?
C22 C21 C23 C24A -162.7(2) . . . . ?
C22 C21 C23 C24B 171.4(7) . . . . ?
C23 C21 C22 C17 -179.56(16) . . . . ?
C25 C8 C9 C10 2.8(2) . . . . ?
C25 C8 C9 C14 -176.06(13) . . . . ?
C26 C27 C28 C29 -174.82(15) . . . . ?
C26 C27 C32 C31 175.05(14) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C28 C27 C32 C31 -1.0(2) . . . . ?
C28 C29 C30 S2 179.16(12) . . . . ?
C28 C29 C30 C31 -1.1(2) . . . . ?
C29 C30 C31 C32 1.3(2) . . . . ?
C29 C30 C31 C33 -177.58(15) . . . . ?
C30 S2 C34A C33 -27.28(15) . . . . ?
C30 S2 C34B C33 19.2(13) . . . . ?
C30 C31 C32 C27 -0.2(2) . . . . ?
C30 C31 C33 C34A -22.6(2) . . . . ?
C30 C31 C33 C34B 12.5(10) . . . . ?
C31 C33 C34A S2 32.06(18) . . . . ?
C31 C33 C34B S2 -20.9(14) . . . . ?
C32 C27 C28 C29 1.2(2) . . . . ?
C32 C31 C33 C34A 158.56(17) . . . . ?
C32 C31 C33 C34B -166.3(10) . . . . ?
C33 C31 C32 C27 178.51(15) . . . . ?
C24A S1 C20 C19 166.21(19) . . . . ?
C24A S1 C20 C21 -12.48(17) . . . . ?
C34A S2 C30 C29 -165.14(16) . . . . ?
C34A S2 C30 C31 15.11(14) . . . . ?
C24B S1 C20 C19 -173.5(5) . . . . ?
C24B S1 C20 C21 7.8(5) . . . . ?
C34B S2 C30 C29 167.4(8) . . . . ?
C34B S2 C30 C31 -12.4(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'slow exchange of hexane into DCM solution'
_exptl_crystal_preparation       'single-molecule junction'
