# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mo_210422_wy_cs2_0m
_database_code_depnum_ccdc_archive 'CCDC 2284367'
loop_
_audit_author_name
_audit_author_address
wuyou
;zhejiang university
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.2
(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         'C19 H16 O2 S2'
_chemical_formula_sum            'C19 H16 O2 S2'
_chemical_formula_weight         340.44
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.302(5)
_cell_length_b                   10.967(3)
_cell_length_c                   13.148(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.025(12)
_cell_angle_gamma                90
_cell_volume                     1655.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5727
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.8818.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3121
_reflns_number_total             3649
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.6296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), 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 0.65784(3) 1.00157(4) 0.66250(4) 0.03558(12) Uani 1 1 d . . . . .
S2 S 0.71730(3) 0.76603(4) 0.69637(3) 0.03054(11) Uani 1 1 d . . . . .
O1 O 0.53572(10) 0.61879(11) 0.62407(10) 0.0393(3) Uani 1 1 d . . . . .
O2 O 0.87225(11) 1.00075(12) 0.60597(10) 0.0455(3) Uani 1 1 d . . . . .
C1 C 0.24253(14) 0.73242(15) 0.47936(13) 0.0331(3) Uani 1 1 d . . . . .
H1 H 0.256573 0.817787 0.483564 0.040 Uiso 1 1 calc R . . . .
C2 C 0.13090(14) 0.68863(17) 0.42471(14) 0.0367(4) Uani 1 1 d . . . . .
H2 H 0.069486 0.744743 0.391742 0.044 Uiso 1 1 calc R . . . .
C3 C 0.10706(15) 0.56452(17) 0.41720(13) 0.0355(4) Uani 1 1 d . . . . .
C4 C 0.19899(16) 0.48469(17) 0.46611(15) 0.0423(4) Uani 1 1 d . . . . .
H4 H 0.184743 0.399363 0.461924 0.051 Uiso 1 1 calc R . . . .
C5 C 0.31022(16) 0.52700(16) 0.52045(15) 0.0389(4) Uani 1 1 d . . . . .
H5 H 0.371497 0.470657 0.553152 0.047 Uiso 1 1 calc R . . . .
C6 C 0.33387(13) 0.65225(14) 0.52797(12) 0.0295(3) Uani 1 1 d . . . . .
C7 C 0.45603(14) 0.69348(15) 0.58528(12) 0.0305(3) Uani 1 1 d . . . . .
C8 C 0.48279(14) 0.82314(15) 0.59375(13) 0.0319(3) Uani 1 1 d . . . . .
H8 H 0.422684 0.882106 0.566824 0.038 Uiso 1 1 calc R . . . .
C9 C 0.59457(13) 0.85744(14) 0.64056(12) 0.0295(3) Uani 1 1 d . . . . .
C10 C 0.79097(13) 0.91587(15) 0.72968(13) 0.0310(3) Uani 1 1 d . . . . .
H10 H 0.822055 0.930840 0.810057 0.037 Uiso 1 1 calc R . . . .
C11 C 0.88502(14) 0.93101(14) 0.68140(13) 0.0321(3) Uani 1 1 d . . . . .
C12 C 0.99096(13) 0.85423(14) 0.72843(12) 0.0292(3) Uani 1 1 d . . . . .
C13 C 1.07333(14) 0.85460(16) 0.67831(14) 0.0365(4) Uani 1 1 d . . . . .
H13 H 1.059708 0.901170 0.613980 0.044 Uiso 1 1 calc R . . . .
C14 C 1.17451(15) 0.78783(18) 0.72146(15) 0.0419(4) Uani 1 1 d . . . . .
H14 H 1.230135 0.789389 0.686671 0.050 Uiso 1 1 calc R . . . .
C15 C 1.19643(15) 0.71807(17) 0.81531(14) 0.0384(4) Uani 1 1 d . . . . .
C16 C 1.11342(14) 0.71637(15) 0.86421(13) 0.0345(4) Uani 1 1 d . . . . .
H16 H 1.126619 0.668644 0.927829 0.041 Uiso 1 1 calc R . . . .
C17 C 1.01166(14) 0.78330(15) 0.82148(13) 0.0314(3) Uani 1 1 d . . . . .
H17 H 0.955608 0.780864 0.855768 0.038 Uiso 1 1 calc R . . . .
C18 C -0.01385(16) 0.51736(19) 0.35579(15) 0.0470(5) Uani 1 1 d . . . . .
H18A H -0.071298 0.574841 0.363699 0.071 Uiso 1 1 calc GR . . . .
H18B H -0.023821 0.437810 0.385255 0.071 Uiso 1 1 calc GR . . . .
H18C H -0.025060 0.508771 0.278490 0.071 Uiso 1 1 calc GR . . . .
C19 C 1.30736(18) 0.6455(2) 0.8613(2) 0.0627(6) Uani 1 1 d . . . . .
H19A H 1.365420 0.692973 0.918467 0.094 Uiso 1 1 calc GR . . . .
H19B H 1.337141 0.627149 0.803191 0.094 Uiso 1 1 calc GR . . . .
H19C H 1.291683 0.569158 0.892326 0.094 Uiso 1 1 calc GR . . . .


_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 C9 1.7397(17) . ?
S1 C10 1.8187(16) . ?
S2 C9 1.7401(16) . ?
S2 C10 1.8517(17) . ?
O1 C7 1.2383(19) . ?
O2 C11 1.217(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C1 C6 1.389(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 C4 1.392(3) . ?
C3 C18 1.507(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(2) . ?
C6 C7 1.489(2) . ?
C7 C8 1.455(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.343(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(2) . ?
C11 C12 1.487(2) . ?
C12 C13 1.393(2) . ?
C12 C17 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 C16 1.389(2) . ?
C15 C19 1.506(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C9 S1 C10 83.25(8) . . ?
C9 S2 C10 82.27(8) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.42(16) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.39(16) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 117.89(16) . . ?
C2 C3 C18 121.16(17) . . ?
C4 C3 C18 120.93(17) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.28(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.65(17) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.37(15) . . ?
C1 C6 C7 122.93(15) . . ?
C5 C6 C7 118.68(15) . . ?
O1 C7 C6 120.91(15) . . ?
O1 C7 C8 119.41(15) . . ?
C8 C7 C6 119.67(14) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.37(14) . . ?
C9 C8 H8 120.8 . . ?
S1 C9 S2 100.63(8) . . ?
C8 C9 S1 130.85(13) . . ?
C8 C9 S2 128.52(13) . . ?
S1 C10 S2 93.70(8) . . ?
S1 C10 H10 111.4 . . ?
S2 C10 H10 111.4 . . ?
C11 C10 S1 115.45(11) . . ?
C11 C10 S2 112.37(11) . . ?
C11 C10 H10 111.4 . . ?
O2 C11 C10 121.03(15) . . ?
O2 C11 C12 122.15(15) . . ?
C12 C11 C10 116.79(13) . . ?
C13 C12 C11 118.65(14) . . ?
C13 C12 C17 118.82(15) . . ?
C17 C12 C11 122.53(14) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.42(16) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.02(16) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C19 120.36(17) . . ?
C16 C15 C14 118.46(16) . . ?
C16 C15 C19 121.17(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.87(16) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.38(15) . . ?
C16 C17 H17 119.8 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_220712_wy220711_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2284470'
loop_
_audit_author_name
_audit_author_address
wuyou
;zhejiang university
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.2
(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         'C25 H17 F O2 S2'
_chemical_formula_sum            'C25 H17 F O2 S2'
_chemical_formula_weight         432.50
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1146(11)
_cell_length_b                   13.3076(16)
_cell_length_c                   19.949(2)
_cell_angle_alpha                79.440(4)
_cell_angle_beta                 82.471(5)
_cell_angle_gamma                81.303(5)
_cell_volume                     2081.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8263.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.803
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6678
_reflns_number_total             8852
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.027
_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)+(0.0520P)²+1.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C1A(H1A),
  C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C11A(H11A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C21A(H21A), C23A(H23A), C24A(H24A),
 C25A(H25A)
;
_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 0.89698(7) 0.34407(4) 0.75419(3) 0.02966(13) Uani 1 1 d . . . . .
S2 S 0.81998(7) 0.16583(4) 0.86796(3) 0.03257(14) Uani 1 1 d . . . . .
F1 F 0.3566(2) -0.17668(12) 0.96750(8) 0.0629(5) Uani 1 1 d . . . . .
O1 O 1.0467(2) 0.51716(12) 0.76298(8) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.7566(2) 0.28985(11) 0.64499(8) 0.0388(4) Uani 1 1 d . . . . .
C1 C 1.1642(3) 0.58912(17) 0.86917(12) 0.0406(5) Uani 1 1 d . . . . .
H1 H 1.145312 0.636908 0.828422 0.049 Uiso 1 1 calc R . . . .
C2 C 1.2374(3) 0.61768(19) 0.92044(13) 0.0459(6) Uani 1 1 d . . . . .
H2 H 1.266794 0.685341 0.915197 0.055 Uiso 1 1 calc R . . . .
C3 C 1.2677(3) 0.5479(2) 0.97927(13) 0.0482(6) Uani 1 1 d . . . . .
H3 H 1.319344 0.567150 1.014234 0.058 Uiso 1 1 calc R . . . .
C4 C 1.2228(4) 0.4499(2) 0.98718(13) 0.0520(7) Uani 1 1 d . . . . .
H4 H 1.244510 0.401750 1.027484 0.062 Uiso 1 1 calc R . . . .
C5 C 1.1462(3) 0.42158(18) 0.93663(12) 0.0406(6) Uani 1 1 d . . . . .
H5 H 1.112926 0.354761 0.942847 0.049 Uiso 1 1 calc R . . . .
C6 C 1.1182(3) 0.49077(16) 0.87700(11) 0.0314(5) Uani 1 1 d . . . . .
C7 C 1.0449(3) 0.46274(15) 0.81935(10) 0.0287(4) Uani 1 1 d . . . . .
C8 C 0.9661(3) 0.36402(16) 0.83277(10) 0.0309(5) Uani 1 1 d . . . . .
H8A H 0.869463 0.368500 0.868427 0.037 Uiso 1 1 calc R . . . .
H8B H 1.048925 0.305173 0.849518 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8303(3) 0.22363(15) 0.78322(11) 0.0287(4) Uani 1 1 d . . . . .
C10 C 0.7726(3) 0.16366(16) 0.74352(10) 0.0297(4) Uani 1 1 d . . . . .
C11 C 0.7169(3) 0.07187(16) 0.78386(11) 0.0313(5) Uani 1 1 d . . . . .
H11 H 0.671883 0.022677 0.764987 0.038 Uiso 1 1 calc R . . . .
C12 C 0.7346(3) 0.06189(16) 0.85174(11) 0.0315(5) Uani 1 1 d . . . . .
C13 C 0.7591(3) 0.19807(16) 0.66993(11) 0.0308(4) Uani 1 1 d . . . . .
C14 C 0.7510(3) 0.12083(16) 0.62515(11) 0.0326(5) Uani 1 1 d . . . . .
C15 C 0.6529(3) 0.14962(19) 0.57071(11) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.588638 0.215831 0.564023 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6495(4) 0.0811(2) 0.52624(13) 0.0514(7) Uani 1 1 d . . . . .
H16 H 0.580144 0.099558 0.489914 0.062 Uiso 1 1 calc R . . . .
C17 C 0.7467(4) -0.0136(2) 0.53480(14) 0.0563(7) Uani 1 1 d . . . . .
H17 H 0.744750 -0.059869 0.503958 0.068 Uiso 1 1 calc R . . . .
C18 C 0.8470(4) -0.0420(2) 0.58768(14) 0.0506(7) Uani 1 1 d . . . . .
H18 H 0.915493 -0.106932 0.592652 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8474(3) 0.02491(17) 0.63372(12) 0.0393(5) Uani 1 1 d . . . . .
H19 H 0.913617 0.004875 0.671019 0.047 Uiso 1 1 calc R . . . .
C20 C 0.6905(3) -0.02049(16) 0.90876(11) 0.0328(5) Uani 1 1 d . . . . .
C21 C 0.5430(3) -0.06225(17) 0.91099(11) 0.0370(5) Uani 1 1 d . . . . .
H21 H 0.470926 -0.039392 0.875802 0.044 Uiso 1 1 calc R . . . .
C22 C 0.5032(3) -0.13787(17) 0.96557(12) 0.0409(6) Uani 1 1 d . . . . .
C23 C 0.6018(3) -0.17365(18) 1.01820(12) 0.0450(6) Uani 1 1 d . . . . .
H23 H 0.570281 -0.225884 1.054889 0.054 Uiso 1 1 calc R . . . .
C24 C 0.7474(3) -0.13143(19) 1.01606(13) 0.0476(6) Uani 1 1 d . . . . .
H24 H 0.817258 -0.154100 1.052027 0.057 Uiso 1 1 calc R . . . .
C25 C 0.7933(3) -0.05583(18) 0.96166(12) 0.0423(6) Uani 1 1 d . . . . .
H25 H 0.895032 -0.028005 0.960388 0.051 Uiso 1 1 calc R . . . .
S1A S 0.40198(7) 0.31515(4) 0.78108(3) 0.03144(13) Uani 1 1 d . . . . .
S2A S 0.30837(7) 0.38340(4) 0.63531(3) 0.03200(13) Uani 1 1 d . . . . .
F1A F -0.1183(2) 0.28299(13) 0.41615(8) 0.0620(4) Uani 1 1 d . . . . .
O1A O 0.5515(2) 0.42347(12) 0.85966(8) 0.0387(4) Uani 1 1 d . . . . .
O2A O 0.2875(2) 0.12485(12) 0.81485(8) 0.0411(4) Uani 1 1 d . . . . .
C1A C 0.6497(3) 0.6209(2) 0.83875(14) 0.0489(6) Uani 1 1 d . . . . .
H1A H 0.646113 0.582550 0.883933 0.059 Uiso 1 1 calc R . . . .
C2A C 0.7060(4) 0.7160(2) 0.82516(16) 0.0586(8) Uani 1 1 d . . . . .
H2A H 0.740372 0.743184 0.861161 0.070 Uiso 1 1 calc R . . . .
C3A C 0.7127(3) 0.7719(2) 0.75983(17) 0.0558(7) Uani 1 1 d . . . . .
H3A H 0.752230 0.837208 0.750796 0.067 Uiso 1 1 calc R . . . .
C4A C 0.6619(4) 0.7331(2) 0.70739(15) 0.0542(7) Uani 1 1 d . . . . .
H4A H 0.666839 0.771500 0.662236 0.065 Uiso 1 1 calc R . . . .
C5A C 0.6036(3) 0.63779(19) 0.72070(13) 0.0451(6) Uani 1 1 d . . . . .
H5A H 0.567278 0.611459 0.684754 0.054 Uiso 1 1 calc R . . . .
C6A C 0.5983(3) 0.58103(17) 0.78638(12) 0.0356(5) Uani 1 1 d . . . . .
C7A C 0.5410(3) 0.47716(17) 0.80325(11) 0.0322(5) Uani 1 1 d . . . . .
C8A C 0.4651(3) 0.44083(16) 0.74792(11) 0.0320(5) Uani 1 1 d . . . . .
H8AA H 0.548377 0.436960 0.707202 0.038 Uiso 1 1 calc R . . . .
H8AB H 0.366675 0.490186 0.733897 0.038 Uiso 1 1 calc R . . . .
C9A C 0.3297(3) 0.29159(16) 0.70762(10) 0.0292(4) Uani 1 1 d . . . . .
C10A C 0.2735(3) 0.20124(15) 0.70008(10) 0.0291(4) Uani 1 1 d . . . . .
C11A C 0.2094(3) 0.21013(16) 0.63551(10) 0.0299(4) Uani 1 1 d . . . . .
H11A H 0.164412 0.155755 0.622258 0.036 Uiso 1 1 calc R . . . .
C12A C 0.2188(3) 0.30369(15) 0.59465(10) 0.0299(4) Uani 1 1 d . . . . .
C13A C 0.2697(3) 0.11341(16) 0.75663(11) 0.0320(5) Uani 1 1 d . . . . .
C14A C 0.2393(3) 0.01072(16) 0.74396(11) 0.0318(5) Uani 1 1 d . . . . .
C15A C 0.1451(3) -0.04828(16) 0.79531(11) 0.0353(5) Uani 1 1 d . . . . .
H15A H 0.105465 -0.023505 0.837015 0.042 Uiso 1 1 calc R . . . .
C16A C 0.1086(3) -0.14255(18) 0.78619(13) 0.0446(6) Uani 1 1 d . . . . .
H16A H 0.042658 -0.181868 0.821280 0.053 Uiso 1 1 calc R . . . .
C17A C 0.1681(4) -0.17996(18) 0.72594(13) 0.0484(6) Uani 1 1 d . . . . .
H17A H 0.141475 -0.244353 0.719396 0.058 Uiso 1 1 calc R . . . .
C18A C 0.2661(4) -0.12353(18) 0.67547(13) 0.0474(6) Uani 1 1 d . . . . .
H18A H 0.309332 -0.150082 0.634697 0.057 Uiso 1 1 calc R . . . .
C19A C 0.3017(3) -0.02837(17) 0.68396(12) 0.0390(5) Uani 1 1 d . . . . .
H19A H 0.368582 0.010363 0.648905 0.047 Uiso 1 1 calc R . . . .
C20A C 0.1622(3) 0.34200(16) 0.52632(10) 0.0313(5) Uani 1 1 d . . . . .
C21A C 0.0474(3) 0.29285(17) 0.50210(11) 0.0372(5) Uani 1 1 d . . . . .
H21A H 0.006567 0.233289 0.528977 0.045 Uiso 1 1 calc R . . . .
C22A C -0.0055(3) 0.33200(18) 0.43877(12) 0.0402(5) Uani 1 1 d . . . . .
C23A C 0.0470(3) 0.41821(18) 0.39734(11) 0.0427(6) Uani 1 1 d . . . . .
H23A H 0.007910 0.442842 0.353699 0.051 Uiso 1 1 calc R . . . .
C24A C 0.1588(3) 0.46750(18) 0.42173(12) 0.0437(6) Uani 1 1 d . . . . .
H24A H 0.196298 0.528002 0.394757 0.052 Uiso 1 1 calc R . . . .
C25A C 0.2174(3) 0.43015(17) 0.48492(11) 0.0389(5) Uani 1 1 d . . . . .
H25A H 0.295762 0.464646 0.500395 0.047 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 C8 1.808(2) . ?
S1 C9 1.743(2) . ?
S2 C9 1.721(2) . ?
S2 C12 1.735(2) . ?
F1 C22 1.361(3) . ?
O1 C7 1.220(2) . ?
O2 C13 1.230(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C1 C6 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.490(3) . ?
C7 C8 1.512(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.387(3) . ?
C10 C11 1.434(3) . ?
C10 C13 1.469(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(3) . ?
C12 C20 1.476(3) . ?
C13 C14 1.494(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 C25 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 C23 1.375(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
S1A C8A 1.806(2) . ?
S1A C9A 1.744(2) . ?
S2A C9A 1.720(2) . ?
S2A C12A 1.736(2) . ?
F1A C22A 1.365(3) . ?
O1A C7A 1.223(3) . ?
O2A C13A 1.228(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.379(4) . ?
C1A C6A 1.389(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.376(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.381(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(3) . ?
C6A C7A 1.491(3) . ?
C7A C8A 1.515(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.388(3) . ?
C10A C11A 1.430(3) . ?
C10A C13A 1.469(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.364(3) . ?
C12A C20A 1.472(3) . ?
C13A C14A 1.496(3) . ?
C14A C15A 1.390(3) . ?
C14A C19A 1.396(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.380(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.386(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.380(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.385(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.395(3) . ?
C20A C25A 1.402(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.373(3) . ?
C22A C23A 1.374(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.380(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.385(3) . ?
C25A H25A 0.9500 . ?

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
C9 S1 C8 98.76(10) . . ?
C9 S2 C12 92.69(10) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.19(19) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 122.32(19) . . ?
O1 C7 C6 121.78(18) . . ?
O1 C7 C8 120.41(18) . . ?
C6 C7 C8 117.81(17) . . ?
S1 C8 H8A 109.8 . . ?
S1 C8 H8B 109.8 . . ?
C7 C8 S1 109.23(14) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
S2 C9 S1 123.05(12) . . ?
C10 C9 S1 126.00(16) . . ?
C10 C9 S2 110.90(15) . . ?
C9 C10 C11 112.07(18) . . ?
C9 C10 C13 121.97(18) . . ?
C11 C10 C13 125.76(19) . . ?
C10 C11 H11 123.2 . . ?
C12 C11 C10 113.63(19) . . ?
C12 C11 H11 123.2 . . ?
C11 C12 S2 110.70(16) . . ?
C11 C12 C20 129.4(2) . . ?
C20 C12 S2 119.85(16) . . ?
O2 C13 C10 120.30(19) . . ?
O2 C13 C14 119.98(19) . . ?
C10 C13 C14 119.71(18) . . ?
C15 C14 C13 118.5(2) . . ?
C19 C14 C13 121.5(2) . . ?
C19 C14 C15 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.0(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C12 119.6(2) . . ?
C21 C20 C25 119.2(2) . . ?
C25 C20 C12 121.1(2) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 H21 120.8 . . ?
F1 C22 C21 117.6(2) . . ?
F1 C22 C23 118.9(2) . . ?
C23 C22 C21 123.5(2) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 117.9(2) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C9A S1A C8A 98.89(10) . . ?
C9A S2A C12A 92.83(10) . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0(3) . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.5(2) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0(2) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 119.9(3) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.1(2) . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 118.1(2) . . ?
C5A C6A C1A 119.5(2) . . ?
C5A C6A C7A 122.4(2) . . ?
O1A C7A C6A 121.96(19) . . ?
O1A C7A C8A 120.73(19) . . ?
C6A C7A C8A 117.30(19) . . ?
S1A C8A H8AA 109.9 . . ?
S1A C8A H8AB 109.9 . . ?
C7A C8A S1A 108.93(15) . . ?
C7A C8A H8AA 109.9 . . ?
C7A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
S2A C9A S1A 122.94(12) . . ?
C10A C9A S1A 126.05(16) . . ?
C10A C9A S2A 110.92(15) . . ?
C9A C10A C11A 111.97(18) . . ?
C9A C10A C13A 121.10(18) . . ?
C11A C10A C13A 126.69(18) . . ?
C10A C11A H11A 123.0 . . ?
C12A C11A C10A 113.98(18) . . ?
C12A C11A H11A 123.0 . . ?
C11A C12A S2A 110.27(16) . . ?
C11A C12A C20A 129.56(19) . . ?
C20A C12A S2A 120.16(15) . . ?
O2A C13A C10A 119.95(19) . . ?
O2A C13A C14A 119.80(19) . . ?
C10A C13A C14A 120.23(18) . . ?
C15A C14A C13A 117.55(19) . . ?
C15A C14A C19A 119.0(2) . . ?
C19A C14A C13A 123.40(19) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A C14A 120.5(2) . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A H16A 119.9 . . ?
C15A C16A C17A 120.1(2) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.9(2) . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A H18A 119.8 . . ?
C17A C18A C19A 120.3(2) . . ?
C19A C18A H18A 119.8 . . ?
C14A C19A H19A 120.0 . . ?
C18A C19A C14A 120.1(2) . . ?
C18A C19A H19A 120.0 . . ?
C21A C20A C12A 120.42(19) . . ?
C21A C20A C25A 118.3(2) . . ?
C25A C20A C12A 121.25(19) . . ?
C20A C21A H21A 120.6 . . ?
C22A C21A C20A 118.9(2) . . ?
C22A C21A H21A 120.6 . . ?
F1A C22A C21A 118.0(2) . . ?
F1A C22A C23A 118.3(2) . . ?
C21A C22A C23A 123.8(2) . . ?
C22A C23A H23A 121.4 . . ?
C22A C23A C24A 117.3(2) . . ?
C24A C23A H23A 121.4 . . ?
C23A C24A H24A 119.5 . . ?
C23A C24A C25A 121.0(2) . . ?
C25A C24A H24A 119.5 . . ?
C20A C25A H25A 119.6 . . ?
C24A C25A C20A 120.7(2) . . ?
C24A C25A H25A 119.6 . . ?

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 C9 C10 C11 -176.08(16) . . . . ?
S1 C9 C10 C13 -1.0(3) . . . . ?
S2 C9 C10 C11 1.4(2) . . . . ?
S2 C9 C10 C13 176.48(17) . . . . ?
S2 C12 C20 C21 139.01(19) . . . . ?
S2 C12 C20 C25 -39.6(3) . . . . ?
F1 C22 C23 C24 -178.4(2) . . . . ?
O1 C7 C8 S1 3.3(3) . . . . ?
O2 C13 C14 C15 -35.5(3) . . . . ?
O2 C13 C14 C19 139.9(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C6 C7 O1 10.7(3) . . . . ?
C1 C6 C7 C8 -169.0(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C1 C6 C7 -178.1(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C7 176.6(2) . . . . ?
C5 C6 C7 O1 -167.4(2) . . . . ?
C5 C6 C7 C8 13.0(3) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C7 C8 S1 -176.97(15) . . . . ?
C8 S1 C9 S2 7.38(16) . . . . ?
C8 S1 C9 C10 -175.44(19) . . . . ?
C9 S1 C8 C7 175.46(15) . . . . ?
C9 S2 C12 C11 0.51(18) . . . . ?
C9 S2 C12 C20 -178.74(19) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C9 C10 C13 O2 -18.9(3) . . . . ?
C9 C10 C13 C14 160.2(2) . . . . ?
C10 C11 C12 S2 0.2(3) . . . . ?
C10 C11 C12 C20 179.4(2) . . . . ?
C10 C13 C14 C15 145.4(2) . . . . ?
C10 C13 C14 C19 -39.2(3) . . . . ?
C11 C10 C13 O2 155.5(2) . . . . ?
C11 C10 C13 C14 -25.4(3) . . . . ?
C11 C12 C20 C21 -40.1(4) . . . . ?
C11 C12 C20 C25 141.4(3) . . . . ?
C12 S2 C9 S1 176.46(14) . . . . ?
C12 S2 C9 C10 -1.10(17) . . . . ?
C12 C20 C21 C22 -178.8(2) . . . . ?
C12 C20 C25 C24 178.1(2) . . . . ?
C13 C10 C11 C12 -175.9(2) . . . . ?
C13 C14 C15 C16 176.9(2) . . . . ?
C13 C14 C19 C18 -174.8(2) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C17 C18 C19 C14 -1.9(4) . . . . ?
C19 C14 C15 C16 1.4(3) . . . . ?
C20 C21 C22 F1 178.9(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C20 1.0(4) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?
S1A C9A C10A C11A 174.97(16) . . . . ?
S1A C9A C10A C13A 0.3(3) . . . . ?
S2A C9A C10A C11A -1.7(2) . . . . ?
S2A C9A C10A C13A -176.35(16) . . . . ?
S2A C12A C20A C21A -160.64(18) . . . . ?
S2A C12A C20A C25A 17.3(3) . . . . ?
F1A C22A C23A C24A 178.9(2) . . . . ?
O1A C7A C8A S1A 0.0(3) . . . . ?
O2A C13A C14A C15A 34.6(3) . . . . ?
O2A C13A C14A C19A -144.9(2) . . . . ?
C1A C2A C3A C4A 0.4(5) . . . . ?
C1A C6A C7A O1A -6.2(3) . . . . ?
C1A C6A C7A C8A 172.5(2) . . . . ?
C2A C1A C6A C5A -0.2(4) . . . . ?
C2A C1A C6A C7A 179.0(2) . . . . ?
C2A C3A C4A C5A 0.2(4) . . . . ?
C3A C4A C5A C6A -0.8(4) . . . . ?
C4A C5A C6A C1A 0.8(4) . . . . ?
C4A C5A C6A C7A -178.4(2) . . . . ?
C5A C6A C7A O1A 173.0(2) . . . . ?
C5A C6A C7A C8A -8.3(3) . . . . ?
C6A C1A C2A C3A -0.4(5) . . . . ?
C6A C7A C8A S1A -178.79(16) . . . . ?
C8A S1A C9A S2A -8.24(16) . . . . ?
C8A S1A C9A C10A 175.52(19) . . . . ?
C9A S1A C8A C7A -177.74(15) . . . . ?
C9A S2A C12A C11A -0.98(18) . . . . ?
C9A S2A C12A C20A 177.67(18) . . . . ?
C9A C10A C11A C12A 0.9(3) . . . . ?
C9A C10A C13A O2A 13.0(3) . . . . ?
C9A C10A C13A C14A -168.7(2) . . . . ?
C10A C11A C12A S2A 0.2(2) . . . . ?
C10A C11A C12A C20A -178.3(2) . . . . ?
C10A C13A C14A C15A -143.8(2) . . . . ?
C10A C13A C14A C19A 36.8(3) . . . . ?
C11A C10A C13A O2A -160.9(2) . . . . ?
C11A C10A C13A C14A 17.4(3) . . . . ?
C11A C12A C20A C21A 17.7(4) . . . . ?
C11A C12A C20A C25A -164.4(2) . . . . ?
C12A S2A C9A S1A -175.23(14) . . . . ?
C12A S2A C9A C10A 1.52(17) . . . . ?
C12A C20A C21A C22A 178.6(2) . . . . ?
C12A C20A C25A C24A -177.8(2) . . . . ?
C13A C10A C11A C12A 175.3(2) . . . . ?
C13A C14A C15A C16A 178.3(2) . . . . ?
C13A C14A C19A C18A -179.0(2) . . . . ?
C14A C15A C16A C17A 1.0(4) . . . . ?
C15A C14A C19A C18A 1.5(3) . . . . ?
C15A C16A C17A C18A 1.0(4) . . . . ?
C16A C17A C18A C19A -1.7(4) . . . . ?
C17A C18A C19A C14A 0.4(4) . . . . ?
C19A C14A C15A C16A -2.2(3) . . . . ?
C20A C21A C22A F1A -179.8(2) . . . . ?
C20A C21A C22A C23A -0.5(4) . . . . ?
C21A C20A C25A C24A 0.2(3) . . . . ?
C21A C22A C23A C24A -0.3(4) . . . . ?
C22A C23A C24A C25A 1.1(4) . . . . ?
C23A C24A C25A C20A -1.0(4) . . . . ?
C25A C20A C21A C22A 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_221013_wy221012_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2284471'
loop_
_audit_author_name
_audit_author_address
wuyou
;zhejiang university
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_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         'C26 H18 O S2'
_chemical_formula_sum            'C26 H18 O S2'
_chemical_formula_weight         410.52
_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 0.0137 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'
O O 0.0389 0.0241 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   18.529(4)
_cell_length_b                   6.3197(16)
_cell_length_c                   33.942(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.181(9)
_cell_angle_gamma                90
_cell_volume                     3923.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3078
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      59.068
_cell_measurement_theta_min      4.205
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1071 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.268
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'zju 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             0.19994259999999997
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3188
_reflns_number_total             4286
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.070
_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)+(0.0468P)²+4.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 0.13098(3) 0.43964(12) 0.38258(2) 0.02099(18) Uani 1 1 d . . . . .
S2 S 0.12488(3) 0.84571(12) 0.32785(2) 0.02137(18) Uani 1 1 d . . . . .
O1 O 0.16739(10) 0.0480(3) 0.42389(6) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.33416(14) 0.2755(5) 0.47229(7) 0.0212(6) Uani 1 1 d . . . . .
H1 H 0.324386 0.418037 0.464276 0.025 Uiso 1 1 calc R U . . .
C2 C 0.39463(15) 0.2287(5) 0.50074(8) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.426590 0.338506 0.511807 0.031 Uiso 1 1 calc R U . . .
C3 C 0.40811(16) 0.0212(5) 0.51289(8) 0.0308(7) Uani 1 1 d . . . . .
H3 H 0.449869 -0.011500 0.532014 0.037 Uiso 1 1 calc R U . . .
C4 C 0.36100(17) -0.1385(5) 0.49731(9) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.369633 -0.279953 0.506292 0.041 Uiso 1 1 calc R U . . .
C5 C 0.30137(16) -0.0921(5) 0.46865(8) 0.0266(7) Uani 1 1 d . . . . .
H5 H 0.269324 -0.202304 0.457850 0.032 Uiso 1 1 calc R U . . .
C6 C 0.28791(13) 0.1153(4) 0.45548(7) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.22163(14) 0.1591(4) 0.42536(8) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.21975(13) 0.3441(4) 0.39829(7) 0.0179(6) Uani 1 1 d . . . . .
C9 C 0.27182(13) 0.4596(4) 0.38253(7) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.23987(13) 0.6285(4) 0.35813(7) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.16458(13) 0.6399(4) 0.35673(7) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.21068(14) 0.9181(5) 0.31614(8) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.26490(13) 0.7890(4) 0.33355(7) 0.0182(6) Uani 1 1 d . . . . .
H13 H 0.314440 0.803257 0.329892 0.022 Uiso 1 1 calc R U . . .
C14 C 0.35178(12) 0.4176(4) 0.38861(7) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.40063(13) 0.5820(4) 0.40031(7) 0.0171(6) Uani 1 1 d . . . . .
H15 H 0.382627 0.720839 0.403287 0.020 Uiso 1 1 calc R U . . .
C16 C 0.47522(13) 0.5446(5) 0.40764(7) 0.0203(6) Uani 1 1 d . . . . .
H16 H 0.508062 0.657452 0.415862 0.024 Uiso 1 1 calc R U . . .
C17 C 0.50212(13) 0.3426(5) 0.40301(8) 0.0219(6) Uani 1 1 d . . . . .
H17 H 0.553249 0.316522 0.408327 0.026 Uiso 1 1 calc R U . . .
C18 C 0.45408(13) 0.1795(5) 0.39060(8) 0.0207(6) Uani 1 1 d . . . . .
H18 H 0.472355 0.041522 0.387023 0.025 Uiso 1 1 calc R U . . .
C19 C 0.37909(13) 0.2165(4) 0.38334(8) 0.0181(6) Uani 1 1 d . . . . .
H19 H 0.346412 0.103778 0.374752 0.022 Uiso 1 1 calc R U . . .
C20 C 0.21819(15) 1.1155(5) 0.29216(8) 0.0250(6) Uani 1 1 d . . . . .
H20A H 0.263579 1.103940 0.280378 0.030 Uiso 1 1 calc R U . . .
H20B H 0.224011 1.237802 0.310622 0.030 Uiso 1 1 calc R U . . .
C21 C 0.15521(14) 1.1617(4) 0.25884(8) 0.0195(6) Uani 1 1 d . . . . .
C22 C 0.12664(15) 1.0045(5) 0.23216(8) 0.0236(6) Uani 1 1 d . . . . .
H22 H 0.146442 0.865637 0.234863 0.028 Uiso 1 1 calc R U . . .
C23 C 0.06961(15) 1.0487(5) 0.20173(8) 0.0289(7) Uani 1 1 d . . . . .
H23 H 0.050241 0.940018 0.183769 0.035 Uiso 1 1 calc R U . . .
C24 C 0.04081(16) 1.2500(6) 0.19737(9) 0.0337(8) Uani 1 1 d . . . . .
H24 H 0.001338 1.279529 0.176596 0.040 Uiso 1 1 calc R U . . .
C25 C 0.06943(16) 1.4093(5) 0.22330(9) 0.0324(7) Uani 1 1 d . . . . .
H25 H 0.050245 1.548769 0.220054 0.039 Uiso 1 1 calc R U . . .
C26 C 0.12631(15) 1.3643(5) 0.25407(8) 0.0253(6) Uani 1 1 d . . . . .
H26 H 0.145575 1.473236 0.272007 0.030 Uiso 1 1 calc R U . . .


_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 C8 1.754(3) . ?
S1 C11 1.713(3) . ?
S2 C11 1.722(3) . ?
S2 C12 1.760(3) . ?
O1 C7 1.220(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C1 C6 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C6 C7 1.493(4) . ?
C7 C8 1.484(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.421(4) . ?
C9 C14 1.487(3) . ?
C10 C11 1.390(3) . ?
C10 C13 1.437(4) . ?
C12 C13 1.354(4) . ?
C12 C20 1.508(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C19 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?

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
C11 S1 C8 90.59(12) . . ?
C11 S2 C12 90.32(13) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.4(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 C7 122.2(2) . . ?
C5 C6 C7 118.7(2) . . ?
O1 C7 C6 120.2(2) . . ?
O1 C7 C8 119.4(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 S1 112.82(18) . . ?
C9 C8 S1 112.3(2) . . ?
C9 C8 C7 134.9(2) . . ?
C8 C9 C10 111.7(2) . . ?
C8 C9 C14 126.4(2) . . ?
C10 C9 C14 121.9(2) . . ?
C9 C10 C13 136.5(2) . . ?
C11 C10 C9 112.4(2) . . ?
C11 C10 C13 111.0(2) . . ?
S1 C11 S2 133.84(15) . . ?
C10 C11 S1 112.9(2) . . ?
C10 C11 S2 113.2(2) . . ?
C13 C12 S2 112.3(2) . . ?
C13 C12 C20 127.4(2) . . ?
C20 C12 S2 120.1(2) . . ?
C10 C13 H13 123.4 . . ?
C12 C13 C10 113.1(2) . . ?
C12 C13 H13 123.4 . . ?
C15 C14 C9 119.6(2) . . ?
C19 C14 C9 121.4(2) . . ?
C19 C14 C15 119.0(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.3(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C12 C20 H20A 108.3 . . ?
C12 C20 H20B 108.3 . . ?
C12 C20 C21 115.8(2) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C22 C21 C20 121.0(3) . . ?
C26 C21 C20 120.0(3) . . ?
C26 C21 C22 118.9(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.6(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?

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 C8 C9 C10 1.0(3) . . . . ?
S1 C8 C9 C14 -177.9(2) . . . . ?
S2 C12 C13 C10 -1.6(3) . . . . ?
S2 C12 C20 C21 -37.9(3) . . . . ?
O1 C7 C8 S1 24.6(3) . . . . ?
O1 C7 C8 C9 -155.6(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C6 C7 O1 -147.7(3) . . . . ?
C1 C6 C7 C8 29.3(4) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
C2 C1 C6 C7 178.9(2) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 C7 -178.2(3) . . . . ?
C5 C6 C7 O1 28.8(4) . . . . ?
C5 C6 C7 C8 -154.2(2) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C7 C8 S1 -152.5(2) . . . . ?
C6 C7 C8 C9 27.4(4) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C7 C8 C9 C14 2.3(5) . . . . ?
C8 S1 C11 S2 -179.9(2) . . . . ?
C8 S1 C11 C10 3.2(2) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C8 C9 C10 C13 -176.8(3) . . . . ?
C8 C9 C14 C15 -130.2(3) . . . . ?
C8 C9 C14 C19 49.0(4) . . . . ?
C9 C10 C11 S1 -3.2(3) . . . . ?
C9 C10 C11 S2 179.18(18) . . . . ?
C9 C10 C13 C12 -179.4(3) . . . . ?
C9 C14 C15 C16 177.5(2) . . . . ?
C9 C14 C19 C18 -177.7(2) . . . . ?
C10 C9 C14 C15 51.1(3) . . . . ?
C10 C9 C14 C19 -129.7(3) . . . . ?
C11 S1 C8 C7 177.5(2) . . . . ?
C11 S1 C8 C9 -2.3(2) . . . . ?
C11 S2 C12 C13 0.3(2) . . . . ?
C11 S2 C12 C20 -174.8(2) . . . . ?
C11 C10 C13 C12 2.4(3) . . . . ?
C12 S2 C11 S1 -175.8(2) . . . . ?
C12 S2 C11 C10 1.1(2) . . . . ?
C12 C20 C21 C22 -47.4(4) . . . . ?
C12 C20 C21 C26 134.0(3) . . . . ?
C13 C10 C11 S1 175.44(18) . . . . ?
C13 C10 C11 S2 -2.2(3) . . . . ?
C13 C12 C20 C21 147.8(3) . . . . ?
C14 C9 C10 C11 -179.7(2) . . . . ?
C14 C9 C10 C13 2.1(5) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C14 C19 C18 1.5(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C19 C14 C15 C16 -1.7(4) . . . . ?
C20 C12 C13 C10 173.1(3) . . . . ?
C20 C21 C22 C23 -179.5(2) . . . . ?
C20 C21 C26 C25 179.0(3) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
