# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2254334'
loop_
_audit_author_name
_audit_author_address
'Yingjian Ren'
;Fudan university
China
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H40 S2 [+ solvent]'
_chemical_formula_sum            'C42 H40 S2'
_chemical_formula_weight         608.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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

_cell_length_a                   26.534(6)
_cell_length_b                   7.1349(12)
_cell_length_c                   25.949(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.260(10)
_cell_angle_gamma                90
_cell_volume                     4327.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      68.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.6068
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43939
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         5.000
_diffrn_reflns_theta_max         68.464
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4320
_reflns_number_gt                3367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+1.3829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4320
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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_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
C3 C 0.47206(10) 0.500000 0.57151(11) 0.0256(5) Uani 1 2 d S T P . .
H3 H 0.6980(13) 0.110(5) 0.9891(13) 0.106(11) Uiso 1 1 d . . . . .
S2 S 0.42578(2) 0.000000 0.41908(3) 0.02910(19) Uani 1 2 d S T P . .
H2 H 0.214(2) 0.500000 0.729(2) 0.11(2) Uiso 1 2 d S . P . .
C2 C 0.52818(10) 0.500000 0.57950(11) 0.0266(5) Uani 1 2 d S T P . .
S1 S 0.42044(2) 0.500000 0.49836(3) 0.02844(19) Uani 1 2 d S T P . .
H1 H 0.2656(11) 0.383(4) 0.7664(12) 0.080(9) Uiso 1 1 d . . . . .
C1 C 0.52701(10) 0.500000 0.52342(11) 0.0264(5) Uani 1 2 d S T P . .
C4 C 0.46003(10) 0.500000 0.61907(11) 0.0276(5) Uani 1 2 d S T P . .
H4 H 0.763(2) 0.000000 1.006(2) 0.122(19) Uiso 1 2 d S . P . .
C5 C 0.50628(11) 0.500000 0.67432(11) 0.0301(6) Uani 1 2 d S T P . .
H5 H 0.499263 0.500000 0.706977 0.036 Uiso 1 2 calc R U P . .
C7 C 0.57507(10) 0.500000 0.63681(11) 0.0278(5) Uani 1 2 d S T P . .
C6 C 0.56359(10) 0.500000 0.68492(11) 0.0286(5) Uani 1 2 d S T P . .
C8 C 0.63277(11) 0.500000 0.64721(12) 0.0379(7) Uani 1 2 d S T P . .
H8 H 0.640102 0.500000 0.614749 0.045 Uiso 1 2 calc R U P . .
C9 C 0.67708(11) 0.500000 0.70148(12) 0.0409(7) Uani 1 2 d S T P . .
H9 H 0.715006 0.500000 0.706673 0.049 Uiso 1 2 calc R U P . .
C10 C 0.66819(11) 0.500000 0.75150(11) 0.0340(6) Uani 1 2 d S T P . .
C11 C 0.61170(11) 0.500000 0.74386(11) 0.0298(6) Uani 1 2 d S T P . .
C12 C 0.60515(11) 0.500000 0.79476(12) 0.0351(6) Uani 1 2 d S T P . .
H12 H 0.567725 0.500000 0.790931 0.042 Uiso 1 2 calc R U P . .
C13 C 0.65129(12) 0.500000 0.84935(12) 0.0395(7) Uani 1 2 d S T P . .
H13 H 0.645435 0.500000 0.882744 0.047 Uiso 1 2 calc R U P . .
C14 C 0.70708(12) 0.500000 0.85680(12) 0.0418(7) Uani 1 2 d S T P . .
H14 H 0.738975 0.500000 0.894941 0.050 Uiso 1 2 calc R U P . .
C15 C 0.71510(12) 0.500000 0.80862(12) 0.0400(7) Uani 1 2 d S T P . .
H15 H 0.752932 0.500000 0.813539 0.048 Uiso 1 2 calc R U P . .
C16 C 0.39873(10) 0.500000 0.60727(11) 0.0289(6) Uani 1 2 d S T P . .
H16A H 0.379497 0.388146 0.583477 0.035 Uiso 0.5 1 calc R U P . .
H16B H 0.379497 0.611854 0.583477 0.035 Uiso 0.5 1 calc R U P . .
C17 C 0.38997(10) 0.500000 0.66126(11) 0.0320(6) Uani 1 2 d S T P . .
H17A H 0.408659 0.387857 0.685185 0.038 Uiso 0.5 1 calc R U P . .
H17B H 0.408659 0.612143 0.685186 0.038 Uiso 0.5 1 calc R U P . .
C18 C 0.32698(11) 0.500000 0.64571(12) 0.0342(6) Uani 1 2 d S T P . .
H18A H 0.308332 0.387887 0.621748 0.041 Uiso 0.5 1 calc R U P . .
H18B H 0.308332 0.612113 0.621748 0.041 Uiso 0.5 1 calc R U P . .
C19 C 0.31785(11) 0.500000 0.69951(12) 0.0378(7) Uani 1 2 d S T P . .
H19A H 0.336569 0.612077 0.723463 0.045 Uiso 0.5 1 calc R U P . .
H19B H 0.336569 0.387923 0.723463 0.045 Uiso 0.5 1 calc R U P . .
C20 C 0.25441(13) 0.500000 0.68427(15) 0.0497(8) Uani 1 2 d S T P . .
H20A H 0.235566 0.612179 0.660450 0.060 Uiso 0.5 1 calc R U P . .
H20B H 0.235566 0.387821 0.660450 0.060 Uiso 0.5 1 calc R U P . .
C21 C 0.2466(2) 0.500000 0.7383(2) 0.0695(12) Uani 1 2 d S T P . .
C22 C 0.47177(10) 0.000000 0.49374(11) 0.0272(5) Uani 1 2 d S T P . .
C23 C 0.46313(10) 0.000000 0.54456(11) 0.0268(5) Uani 1 2 d S T P . .
C24 C 0.51620(10) 0.000000 0.59500(11) 0.0261(5) Uani 1 2 d S T P . .
C25 C 0.52141(11) 0.000000 0.65191(11) 0.0284(5) Uani 1 2 d S T P . .
C26 C 0.47172(10) 0.000000 0.65564(11) 0.0292(6) Uani 1 2 d S T P . .
H26 H 0.474205 0.000000 0.693388 0.035 Uiso 1 2 calc R U P . .
C27 C 0.41635(10) 0.000000 0.60576(11) 0.0290(6) Uani 1 2 d S T P . .
C28 C 0.41206(10) 0.000000 0.54944(11) 0.0283(5) Uani 1 2 d S T P . .
C29 C 0.35683(11) 0.000000 0.49893(12) 0.0339(6) Uani 1 2 d S T P . .
H29 H 0.354089 0.000000 0.461080 0.041 Uiso 1 2 calc R U P . .
C30 C 0.30858(11) 0.000000 0.50407(13) 0.0395(7) Uani 1 2 d S T P . .
H30 H 0.272512 0.000000 0.469726 0.047 Uiso 1 2 calc R U P . .
C31 C 0.31051(11) 0.000000 0.55990(12) 0.0343(6) Uani 1 2 d S T P . .
C32 C 0.36445(11) 0.000000 0.61135(11) 0.0312(6) Uani 1 2 d S T P . .
C33 C 0.36428(12) 0.000000 0.66576(12) 0.0357(6) Uani 1 2 d S T P . .
H33 H 0.399668 0.000000 0.700908 0.043 Uiso 1 2 calc R U P . .
C34 C 0.31403(12) 0.000000 0.66887(13) 0.0418(7) Uani 1 2 d S T P . .
H34 H 0.315142 0.000000 0.706002 0.050 Uiso 1 2 calc R U P . .
C35 C 0.26158(12) 0.000000 0.61828(14) 0.0459(7) Uani 1 2 d S T P . .
H35 H 0.227025 0.000000 0.620821 0.055 Uiso 1 2 calc R U P . .
C36 C 0.25994(12) 0.000000 0.56488(14) 0.0421(7) Uani 1 2 d S T P . .
H36 H 0.223968 0.000000 0.530415 0.051 Uiso 1 2 calc R U P . .
C37 C 0.58015(10) 0.000000 0.70356(11) 0.0309(6) Uani 1 2 d S T P . .
H37A H 0.600770 0.111731 0.700632 0.037 Uiso 0.5 1 calc R U P . .
H37B H 0.600770 -0.111731 0.700632 0.037 Uiso 0.5 1 calc R U P . .
C38 C 0.58393(11) 0.000000 0.76399(11) 0.0327(6) Uani 1 2 d S T P . .
H38A H 0.564189 0.112233 0.768115 0.039 Uiso 0.5 1 calc R U P . .
H38B H 0.564189 -0.112233 0.768115 0.039 Uiso 0.5 1 calc R U P . .
C39 C 0.64548(11) 0.000000 0.81200(11) 0.0354(6) Uani 1 2 d S T P . .
H39A H 0.664967 0.112009 0.807330 0.042 Uiso 0.5 1 calc R U P . .
H39B H 0.664967 -0.112009 0.807330 0.042 Uiso 0.5 1 calc R U P . .
C40 C 0.65202(12) 0.000000 0.87358(12) 0.0423(7) Uani 1 2 d S T P . .
H40A H 0.632674 0.112088 0.878432 0.051 Uiso 0.5 1 calc R U P . .
H40B H 0.632674 -0.112088 0.878432 0.051 Uiso 0.5 1 calc R U P . .
C41 C 0.71411(14) 0.000000 0.92108(13) 0.0544(9) Uani 1 2 d S T P . .
H41A H 0.733406 -0.112051 0.916138 0.065 Uiso 0.5 1 calc R U P . .
H41B H 0.733406 0.112051 0.916138 0.065 Uiso 0.5 1 calc R U P . .
C42 C 0.7210(3) 0.000000 0.98227(17) 0.0831(14) Uani 1 2 d S T P . .


_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
C3 C2 1.403(3) . ?
C3 C4 1.414(3) . ?
C3 S1 1.737(3) . ?
S2 C22 1.733(3) . ?
S2 C24 1.742(2) 5_656 ?
C2 C7 1.417(3) . ?
C2 C1 1.441(3) . ?
S1 C1 1.735(2) 5_666 ?
C1 C1 1.372(5) 5_666 ?
C4 C5 1.377(4) . ?
C4 C16 1.506(3) . ?
C5 C6 1.411(3) . ?
C7 C6 1.418(4) . ?
C7 C8 1.423(3) . ?
C6 C11 1.456(3) . ?
C8 C9 1.341(4) . ?
C9 C10 1.425(4) . ?
C10 C15 1.414(4) . ?
C10 C11 1.416(4) . ?
C11 C12 1.411(4) . ?
C12 C13 1.365(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.364(4) . ?
C16 C17 1.525(3) . ?
C17 C18 1.522(3) . ?
C18 C19 1.526(4) . ?
C19 C20 1.536(4) . ?
C20 C21 1.510(5) . ?
C22 C22 1.374(5) 5_656 ?
C22 C23 1.441(3) . ?
C23 C24 1.397(3) . ?
C23 C28 1.420(3) . ?
C24 C25 1.417(4) . ?
C25 C26 1.367(3) . ?
C25 C37 1.499(3) . ?
C26 C27 1.426(3) . ?
C27 C28 1.411(4) . ?
C27 C32 1.451(3) . ?
C28 C29 1.431(3) . ?
C29 C30 1.348(4) . ?
C30 C31 1.425(4) . ?
C31 C36 1.408(4) . ?
C31 C32 1.422(4) . ?
C32 C33 1.414(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.366(4) . ?
C37 C38 1.523(3) . ?
C38 C39 1.514(3) . ?
C39 C40 1.523(4) . ?
C40 C41 1.520(4) . ?
C41 C42 1.509(5) . ?

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
C2 C3 C4 122.3(2) . . ?
C2 C3 S1 113.21(18) . . ?
C4 C3 S1 124.54(19) . . ?
C22 S2 C24 90.57(12) . 5_656 ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 109.7(2) . . ?
C7 C2 C1 130.4(2) . . ?
C1 S1 C3 90.94(12) 5_666 . ?
C1 C1 C2 114.1(3) 5_666 . ?
C1 C1 S1 112.0(2) 5_666 5_666 ?
C2 C1 S1 133.85(19) . 5_666 ?
C5 C4 C3 116.8(2) . . ?
C5 C4 C16 123.8(2) . . ?
C3 C4 C16 119.4(2) . . ?
C4 C5 C6 123.4(2) . . ?
C2 C7 C6 118.4(2) . . ?
C2 C7 C8 122.0(2) . . ?
C6 C7 C8 119.6(2) . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 C11 122.2(2) . . ?
C7 C6 C11 118.5(2) . . ?
C9 C8 C7 121.9(2) . . ?
C8 C9 C10 121.0(2) . . ?
C15 C10 C11 119.7(2) . . ?
C15 C10 C9 120.8(2) . . ?
C11 C10 C9 119.6(2) . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C6 123.2(2) . . ?
C10 C11 C6 119.4(2) . . ?
C13 C12 C11 121.6(2) . . ?
C12 C13 C14 120.9(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C10 121.3(3) . . ?
C4 C16 C17 115.7(2) . . ?
C18 C17 C16 112.5(2) . . ?
C17 C18 C19 112.8(2) . . ?
C18 C19 C20 113.2(2) . . ?
C21 C20 C19 112.1(3) . . ?
C22 C22 C23 114.3(3) 5_656 . ?
C22 C22 S2 112.1(3) 5_656 . ?
C23 C22 S2 133.62(19) . . ?
C24 C23 C28 119.9(2) . . ?
C24 C23 C22 109.3(2) . . ?
C28 C23 C22 130.8(2) . . ?
C23 C24 C25 122.3(2) . . ?
C23 C24 S2 113.73(18) . 5_656 ?
C25 C24 S2 123.97(19) . 5_656 ?
C26 C25 C24 116.9(2) . . ?
C26 C25 C37 124.5(2) . . ?
C24 C25 C37 118.6(2) . . ?
C25 C26 C27 123.3(2) . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 C32 119.2(2) . . ?
C26 C27 C32 121.9(2) . . ?
C27 C28 C23 118.7(2) . . ?
C27 C28 C29 119.6(2) . . ?
C23 C28 C29 121.7(2) . . ?
C30 C29 C28 121.2(3) . . ?
C29 C30 C31 121.4(2) . . ?
C36 C31 C32 119.6(2) . . ?
C36 C31 C30 121.1(2) . . ?
C32 C31 C30 119.4(2) . . ?
C33 C32 C31 117.4(2) . . ?
C33 C32 C27 123.5(2) . . ?
C31 C32 C27 119.1(2) . . ?
C34 C33 C32 121.4(3) . . ?
C33 C34 C35 120.7(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C31 121.3(3) . . ?
C25 C37 C38 117.0(2) . . ?
C39 C38 C37 111.5(2) . . ?
C38 C39 C40 113.9(2) . . ?
C41 C40 C39 113.1(3) . . ?
C42 C41 C40 113.5(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
C4 C3 C2 C7 0.000(1) . . . . ?
S1 C3 C2 C7 180.000(1) . . . . ?
C4 C3 C2 C1 180.000(1) . . . . ?
S1 C3 C2 C1 0.000(1) . . . . ?
C2 C3 S1 C1 0.000(1) . . . 5_666 ?
C4 C3 S1 C1 180.000(1) . . . 5_666 ?
C3 C2 C1 C1 0.000(1) . . . 5_666 ?
C7 C2 C1 C1 180.000(1) . . . 5_666 ?
C3 C2 C1 S1 180.000(1) . . . 5_666 ?
C7 C2 C1 S1 0.000(1) . . . 5_666 ?
C2 C3 C4 C5 0.000(1) . . . . ?
S1 C3 C4 C5 180.000(1) . . . . ?
C2 C3 C4 C16 180.000(1) . . . . ?
S1 C3 C4 C16 0.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C16 C4 C5 C6 180.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C3 C2 C7 C8 180.000(1) . . . . ?
C1 C2 C7 C8 0.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C4 C5 C6 C11 180.000(1) . . . . ?
C2 C7 C6 C5 0.000(1) . . . . ?
C8 C7 C6 C5 180.000(1) . . . . ?
C2 C7 C6 C11 180.000(1) . . . . ?
C8 C7 C6 C11 0.000(1) . . . . ?
C2 C7 C8 C9 180.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C9 C10 C15 180.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C15 C10 C11 C12 0.000(1) . . . . ?
C9 C10 C11 C12 180.000(1) . . . . ?
C15 C10 C11 C6 180.000(1) . . . . ?
C9 C10 C11 C6 0.000(1) . . . . ?
C5 C6 C11 C12 0.000(1) . . . . ?
C7 C6 C11 C12 180.000(1) . . . . ?
C5 C6 C11 C10 180.000(1) . . . . ?
C7 C6 C11 C10 0.000(1) . . . . ?
C10 C11 C12 C13 0.000(1) . . . . ?
C6 C11 C12 C13 180.000(1) . . . . ?
C11 C12 C13 C14 0.000(2) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C13 C14 C15 C10 0.000(2) . . . . ?
C11 C10 C15 C14 0.000(2) . . . . ?
C9 C10 C15 C14 180.000(1) . . . . ?
C5 C4 C16 C17 0.000(1) . . . . ?
C3 C4 C16 C17 180.000(1) . . . . ?
C4 C16 C17 C18 180.000(1) . . . . ?
C16 C17 C18 C19 180.000(1) . . . . ?
C17 C18 C19 C20 180.000(1) . . . . ?
C18 C19 C20 C21 180.000(2) . . . . ?
C24 S2 C22 C22 0.000(1) 5_656 . . 5_656 ?
C24 S2 C22 C23 180.000(1) 5_656 . . . ?
C22 C22 C23 C24 0.000(1) 5_656 . . . ?
S2 C22 C23 C24 180.000(1) . . . . ?
C22 C22 C23 C28 180.000(1) 5_656 . . . ?
S2 C22 C23 C28 0.000(1) . . . . ?
C28 C23 C24 C25 0.000(1) . . . . ?
C22 C23 C24 C25 180.000(1) . . . . ?
C28 C23 C24 S2 180.000(1) . . . 5_656 ?
C22 C23 C24 S2 0.000(1) . . . 5_656 ?
C23 C24 C25 C26 0.000(1) . . . . ?
S2 C24 C25 C26 180.000(1) 5_656 . . . ?
C23 C24 C25 C37 180.000(1) . . . . ?
S2 C24 C25 C37 0.000(1) 5_656 . . . ?
C24 C25 C26 C27 0.000(1) . . . . ?
C37 C25 C26 C27 180.000(1) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
C25 C26 C27 C32 180.000(1) . . . . ?
C26 C27 C28 C23 0.000(1) . . . . ?
C32 C27 C28 C23 180.000(1) . . . . ?
C26 C27 C28 C29 180.000(1) . . . . ?
C32 C27 C28 C29 0.000(1) . . . . ?
C24 C23 C28 C27 0.000(1) . . . . ?
C22 C23 C28 C27 180.000(1) . . . . ?
C24 C23 C28 C29 180.000(1) . . . . ?
C22 C23 C28 C29 0.000(1) . . . . ?
C27 C28 C29 C30 0.000(1) . . . . ?
C23 C28 C29 C30 180.000(1) . . . . ?
C28 C29 C30 C31 0.000(1) . . . . ?
C29 C30 C31 C36 180.000(1) . . . . ?
C29 C30 C31 C32 0.000(1) . . . . ?
C36 C31 C32 C33 0.000(1) . . . . ?
C30 C31 C32 C33 180.000(1) . . . . ?
C36 C31 C32 C27 180.000(1) . . . . ?
C30 C31 C32 C27 0.000(1) . . . . ?
C28 C27 C32 C33 180.000(1) . . . . ?
C26 C27 C32 C33 0.000(1) . . . . ?
C28 C27 C32 C31 0.000(1) . . . . ?
C26 C27 C32 C31 180.000(1) . . . . ?
C31 C32 C33 C34 0.000(1) . . . . ?
C27 C32 C33 C34 180.000(1) . . . . ?
C32 C33 C34 C35 0.000(2) . . . . ?
C33 C34 C35 C36 0.000(2) . . . . ?
C34 C35 C36 C31 0.000(1) . . . . ?
C32 C31 C36 C35 0.000(1) . . . . ?
C30 C31 C36 C35 180.000(1) . . . . ?
C26 C25 C37 C38 0.000(1) . . . . ?
C24 C25 C37 C38 180.000(1) . . . . ?
C25 C37 C38 C39 180.000(1) . . . . ?
C37 C38 C39 C40 180.000(1) . . . . ?
C38 C39 C40 C41 180.000(1) . . . . ?
C39 C40 C41 C42 180.000(2) . . . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_220908xd_2_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2254335'
loop_
_audit_author_name
_audit_author_address
'Yingjian Ren'
;Fudan university
China
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H41.757 S2'
_chemical_formula_sum            'C34 H41.76 S2'
_chemical_formula_weight         514.55
_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 0.0137 0.0067 '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 0.2925 0.4295 '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                   5.05020(10)
_cell_length_b                   23.7136(3)
_cell_length_c                   12.3436(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7780(10)
_cell_angle_gamma                90
_cell_volume                     1475.04(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5899
_cell_measurement_temperature    302.15
_cell_measurement_theta_max      54.56
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7231.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19672
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.961
_diffrn_reflns_theta_min         4.503
_diffrn_ambient_temperature      302.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2390
_reflns_number_total             2732
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+1.1916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_$1-C4 = C4-C3 = C4-C5
 1.39 with sigma of 0.01
 C19-C18 = C17-C18 = C17-C16 = C16-C15 = C14-C15
 1.53 with sigma of 0.01
 C17-C18 \\sim C19-C18 \\sim C17-C16 \\sim C16-C15 \\sim C14-C15
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H5B)=Sof(C12)=Sof(C13)=1-FVAR(1)
 Sof(H5A)=Sof(H14A)=Sof(H14B)=Sof(C1)=Sof(C4)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C5(H5B)
5.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 1.2987(2) -0.06313(4) 1.01999(7) 0.0800(4) Uani 1 1 d . . . . .
C2 C 1.0522(8) -0.01991(14) 0.9649(3) 0.0670(9) Uani 1 1 d . . . . .
C3 C 0.9504(6) -0.02151(14) 0.8544(3) 0.0611(8) Uani 1 1 d D . . . .
C5 C 0.6916(7) 0.00092(16) 0.6763(3) 0.0679(9) Uani 1 1 d D . . . .
H5A H 0.575696 0.017845 0.624405 0.081 Uiso 0.439(12) 1 calc R U P A 1
H5B H 0.597841 0.009741 0.611149 0.081 Uiso 0.561(12) 1 calc R U P A 2
C6 C 0.8704(7) -0.04253(16) 0.6692(3) 0.0651(9) Uani 1 1 d . . . . .
C7 C 0.9068(8) -0.0749(2) 0.5675(3) 0.0782(11) Uani 1 1 d . . . . .
H7A H 0.759813 -0.100890 0.554836 0.094 Uiso 1 1 calc R U . . .
H7B H 0.903663 -0.048879 0.506768 0.094 Uiso 1 1 calc R U . . .
C8 C 1.1598(9) -0.1071(2) 0.5721(3) 0.0942(14) Uani 1 1 d . . . . .
H8A H 1.306544 -0.081062 0.566553 0.113 Uiso 1 1 calc R U . . .
H8B H 1.158541 -0.132635 0.510759 0.113 Uiso 1 1 calc R U . . .
C9 C 1.2010(11) -0.1402(2) 0.6753(4) 0.0955(14) Uani 1 1 d . . . . .
H9A H 1.363928 -0.161724 0.673381 0.115 Uiso 1 1 calc R U . . .
H9B H 1.055886 -0.166687 0.679862 0.115 Uiso 1 1 calc R U . . .
C10 C 1.2167(7) -0.10312(15) 0.7761(3) 0.0676(9) Uani 1 1 d . . . . .
H10A H 1.188481 -0.126203 0.839154 0.081 Uiso 1 1 calc R U . . .
H10B H 1.393013 -0.086907 0.785777 0.081 Uiso 1 1 calc R U . . .
C11 C 1.0132(7) -0.05596(14) 0.7689(3) 0.0606(8) Uani 1 1 d . . . . .
C14 C 1.5989(9) -0.0866(2) 1.2253(5) 0.1034(16) Uani 1 1 d D U . . .
H14A H 1.748120 -0.096392 1.183417 0.124 Uiso 0.439(12) 1 calc R U P A 1
H14B H 1.664885 -0.062929 1.285269 0.124 Uiso 0.439(12) 1 calc R U P A 1
C15 C 1.4843(9) -0.13983(18) 1.2701(5) 0.0965(13) Uani 1 1 d D U . . .
H15A H 1.372733 -0.130033 1.328334 0.116 Uiso 1 1 calc R U . . .
H15B H 1.373361 -0.158115 1.213374 0.116 Uiso 1 1 calc R U . . .
C16 C 1.6940(9) -0.18038(18) 1.3125(4) 0.0973(13) Uani 1 1 d D U . . .
H16A H 1.792387 -0.193250 1.252331 0.117 Uiso 1 1 calc R U . . .
H16B H 1.817097 -0.160542 1.362711 0.117 Uiso 1 1 calc R U . . .
C17 C 1.5895(13) -0.2306(3) 1.3689(7) 0.148(2) Uani 1 1 d D U . . .
H17A H 1.465123 -0.250280 1.318967 0.177 Uiso 1 1 calc R U . . .
H17B H 1.492553 -0.217787 1.429548 0.177 Uiso 1 1 calc R U . . .
C18 C 1.7997(17) -0.2716(4) 1.4105(8) 0.182(3) Uani 1 1 d D U . . .
H18A H 1.841106 -0.295930 1.350827 0.219 Uiso 1 1 calc R U . . .
H18B H 1.958822 -0.250231 1.431363 0.219 Uiso 1 1 calc R U . . .
C19 C 1.739(3) -0.3081(6) 1.5039(11) 0.270(6) Uani 1 1 d D U . . .
H19A H 1.574501 -0.327487 1.487345 0.405 Uiso 1 1 calc R U . . .
H19B H 1.724623 -0.285195 1.567368 0.405 Uiso 1 1 calc R U . . .
H19C H 1.878966 -0.335120 1.517118 0.405 Uiso 1 1 calc R U . . .
C1 C 1.3990(13) -0.0535(3) 1.1540(5) 0.047(2) Uani 0.439(12) 1 d . . P A 1
C4 C 0.7440(15) 0.0117(3) 0.7924(6) 0.055(2) Uani 0.439(12) 1 d D . P A 1
C12 C 0.6268(17) 0.0338(4) 0.7635(7) 0.071(2) Uani 0.561(12) 1 d . . P A 2
C13 C 0.7674(14) 0.0225(3) 0.8561(7) 0.063(2) Uani 0.561(12) 1 d . . P A 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 C2 1.718(4) . ?
S1 C1 1.713(6) . ?
S1 C13 1.856(8) 3_757 ?
C2 C2 1.408(7) 3_757 ?
C2 C3 1.426(5) . ?
C3 C11 1.387(5) . ?
C3 C4 1.478(7) . ?
C3 C13 1.396(8) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.376(5) . ?
C5 C4 1.462(7) . ?
C5 C12 1.386(8) . ?
C6 C7 1.493(5) . ?
C6 C11 1.421(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.486(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.499(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(5) . ?
C14 C1 1.514(7) . ?
C14 C12 1.704(11) 3_757 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.499(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.494(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.504(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.489(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 C4 1.416(8) 3_757 ?
C12 C13 1.333(12) . ?

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
C2 S1 C13 81.5(3) . 3_757 ?
C1 S1 C2 117.6(2) . . ?
C1 S1 C13 36.2(3) . 3_757 ?
C2 C2 S1 116.6(4) 3_757 . ?
C2 C2 C3 118.7(5) 3_757 . ?
C3 C2 S1 124.7(3) . . ?
C2 C3 C4 132.7(4) . . ?
C11 C3 C2 131.0(3) . . ?
C11 C3 C4 96.3(4) . . ?
C11 C3 C13 129.6(5) . . ?
C13 C3 C2 99.4(4) . . ?
C6 C5 H5A 131.7 . . ?
C6 C5 H5B 114.3 . . ?
C6 C5 C4 96.7(4) . . ?
C6 C5 C12 131.3(5) . . ?
C4 C5 H5A 131.7 . . ?
C12 C5 H5B 114.3 . . ?
C5 C6 C7 123.8(3) . . ?
C5 C6 C11 114.2(3) . . ?
C11 C6 C7 122.0(4) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.6(3) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 111.9(4) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 112.9(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.3(3) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C3 C11 C6 113.4(3) . . ?
C3 C11 C10 125.3(3) . . ?
C6 C11 C10 121.3(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C15 C14 C1 112.9(4) . . ?
C15 C14 C12 108.1(4) . 3_757 ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
C1 C14 C12 40.8(4) . 3_757 ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.7(4) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.3(4) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.3(6) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 107.9 . . ?
C17 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 C17 117.6(8) . . ?
C19 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C1 S1 129.5(5) . . ?
C4 C1 S1 114.6(5) 3_757 . ?
C4 C1 C14 115.6(6) 3_757 . ?
C5 C4 C3 119.3(5) . . ?
C1 C4 C3 119.7(6) 3_757 . ?
C1 C4 C5 121.0(6) 3_757 . ?
C5 C12 C14 132.1(7) . 3_757 ?
C13 C12 C5 114.4(8) . . ?
C3 C13 S1 123.8(6) . 3_757 ?
C12 C13 C3 117.0(7) . . ?

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 C2 C3 C11 1.2(5) . . . . ?
S1 C2 C3 C4 -179.6(5) . . . . ?
S1 C2 C3 C13 -178.4(3) . . . . ?
C2 S1 C1 C14 176.5(4) . . . . ?
C2 S1 C1 C4 2.8(6) . . . 3_757 ?
C2 C2 C3 C11 -179.4(4) 3_757 . . . ?
C2 C2 C3 C4 -0.1(8) 3_757 . . . ?
C2 C2 C3 C13 1.1(5) 3_757 . . . ?
C2 C3 C11 C6 -178.0(3) . . . . ?
C2 C3 C11 C10 0.7(6) . . . . ?
C2 C3 C4 C5 177.6(4) . . . . ?
C2 C3 C4 C1 -2.1(10) . . . 3_757 ?
C2 C3 C13 S1 -2.4(5) . . . 3_757 ?
C2 C3 C13 C12 -179.6(6) . . . . ?
C5 C6 C7 C8 163.0(4) . . . . ?
C5 C6 C11 C3 -1.7(5) . . . . ?
C5 C6 C11 C10 179.5(3) . . . . ?
C5 C12 C13 S1 -179.8(4) . . . 3_757 ?
C5 C12 C13 C3 -2.4(9) . . . . ?
C6 C5 C4 C3 2.1(7) . . . . ?
C6 C5 C4 C1 -178.2(7) . . . 3_757 ?
C6 C5 C12 C14 -178.2(5) . . . 3_757 ?
C6 C5 C12 C13 2.2(9) . . . . ?
C6 C7 C8 C9 48.2(6) . . . . ?
C7 C6 C11 C3 -179.4(3) . . . . ?
C7 C6 C11 C10 1.7(5) . . . . ?
C7 C8 C9 C10 -61.2(6) . . . . ?
C8 C9 C10 C11 41.5(5) . . . . ?
C9 C10 C11 C3 168.7(4) . . . . ?
C9 C10 C11 C6 -12.6(5) . . . . ?
C11 C3 C4 C5 -3.0(7) . . . . ?
C11 C3 C4 C1 177.3(6) . . . 3_757 ?
C11 C3 C13 S1 178.1(3) . . . 3_757 ?
C11 C3 C13 C12 0.8(8) . . . . ?
C11 C6 C7 C8 -19.5(6) . . . . ?
C14 C15 C16 C17 173.4(6) . . . . ?
C14 C12 C13 S1 0.5(8) 3_757 . . 3_757 ?
C14 C12 C13 C3 177.9(4) 3_757 . . . ?
C15 C14 C1 S1 -81.8(7) . . . . ?
C15 C14 C1 C4 91.8(7) . . . 3_757 ?
C15 C16 C17 C18 179.5(6) . . . . ?
C16 C17 C18 C19 154.8(11) . . . . ?
C1 S1 C2 C2 -0.9(5) . . . 3_757 ?
C1 S1 C2 C3 178.5(3) . . . . ?
C1 C14 C15 C16 163.3(5) . . . . ?
C4 C3 C11 C6 2.5(5) . . . . ?
C4 C3 C11 C10 -178.7(4) . . . . ?
C4 C5 C6 C7 177.5(5) . . . . ?
C4 C5 C6 C11 -0.2(5) . . . . ?
C12 C5 C6 C7 177.7(5) . . . . ?
C12 C5 C6 C11 0.1(7) . . . . ?
C12 C14 C15 C16 -153.4(5) 3_757 . . . ?
C13 S1 C2 C2 1.4(4) 3_757 . . 3_757 ?
C13 S1 C2 C3 -179.2(4) 3_757 . . . ?
C13 C3 C11 C6 1.4(6) . . . . ?
C13 C3 C11 C10 -179.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
