# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_mo_20180904a_0m
_database_code_depnum_ccdc_archive 'CCDC 1935864'
loop_
_audit_author_name
_audit_author_address
la
;Anhui Normal University
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 O4 S2'
_chemical_formula_weight         378.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.7326(3)
_cell_length_b                   9.7966(3)
_cell_length_c                   11.7653(4)
_cell_angle_alpha                98.5660(10)
_cell_angle_beta                 103.3440(10)
_cell_angle_gamma                103.4700(10)
_cell_volume                     930.29(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            color
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38112
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4259
_reflns_number_gt                3773
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0446P)²+0.5055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4259
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5128(3) 0.7179(3) 0.13841(18) 0.0578(5) Uani 1 1 d . . . . .
H1A H 0.4746 0.6173 0.1019 0.087 Uiso 1 1 calc R U . . .
H1B H 0.6290 0.7440 0.1739 0.087 Uiso 1 1 calc R U . . .
H1C H 0.4885 0.7726 0.0788 0.087 Uiso 1 1 calc R U . . .
C2 C 0.4286(2) 0.74874(18) 0.23335(15) 0.0392(4) Uani 1 1 d . . . . .
C3 C 0.2741(2) 0.7709(2) 0.20536(15) 0.0445(4) Uani 1 1 d . . . . .
H3 H 0.2203 0.7647 0.1259 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1988(2) 0.8021(2) 0.29325(15) 0.0410(4) Uani 1 1 d . . . . .
H4 H 0.0967 0.8192 0.2726 0.049 Uiso 1 1 calc R U . . .
C5 C 0.27469(19) 0.80805(16) 0.41289(14) 0.0326(3) Uani 1 1 d . . . . .
C6 C 0.4300(2) 0.78690(19) 0.44137(14) 0.0389(4) Uani 1 1 d . . . . .
H6 H 0.4836 0.7919 0.5206 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5054(2) 0.7585(2) 0.35246(15) 0.0416(4) Uani 1 1 d . . . . .
H7 H 0.6097 0.7457 0.3732 0.050 Uiso 1 1 calc R U . . .
C8 C 0.19123(19) 0.84489(17) 0.50281(14) 0.0344(3) Uani 1 1 d . . . . .
H8 H 0.1330 0.9116 0.4879 0.041 Uiso 1 1 calc R U . . .
C9 C 0.18578(17) 0.79754(15) 0.60280(13) 0.0291(3) Uani 1 1 d . . . . .
C10 C 0.26015(17) 0.67944(15) 0.63865(12) 0.0290(3) Uani 1 1 d . . . . .
H10 H 0.2791 0.6344 0.5649 0.035 Uiso 1 1 calc R U . . .
C11 C 0.42742(18) 0.72242(16) 0.72884(13) 0.0311(3) Uani 1 1 d . . . . .
C12 C 0.4888(2) 0.85052(17) 0.81346(15) 0.0383(3) Uani 1 1 d . . . . .
H12 H 0.4303 0.9186 0.8123 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6368(2) 0.87804(19) 0.89985(15) 0.0419(4) Uani 1 1 d . . . . .
H13 H 0.6761 0.9648 0.9556 0.050 Uiso 1 1 calc R U . . .
C14 C 0.72761(19) 0.77895(19) 0.90486(14) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.6693(2) 0.6542(2) 0.81674(18) 0.0457(4) Uani 1 1 d . . . . .
H15 H 0.7298 0.5877 0.8162 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5223(2) 0.62633(19) 0.72917(17) 0.0426(4) Uani 1 1 d . . . . .
H16 H 0.4868 0.5425 0.6701 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8839(2) 0.8055(3) 1.00268(18) 0.0548(5) Uani 1 1 d . . . . .
H17A H 0.9761 0.8428 0.9739 0.082 Uiso 1 1 calc R U . . .
H17B H 0.8911 0.7169 1.0260 0.082 Uiso 1 1 calc R U . . .
H17C H 0.8841 0.8738 1.0703 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1641(3) 0.5596(2) 0.83464(17) 0.0531(5) Uani 1 1 d . . . . .
H18A H 0.1496 0.6509 0.8651 0.080 Uiso 1 1 calc R U . . .
H18B H 0.2750 0.5591 0.8687 0.080 Uiso 1 1 calc R U . . .
H18C H 0.0905 0.4847 0.8556 0.080 Uiso 1 1 calc R U . . .
C19 C -0.1309(2) 0.8136(2) 0.61706(19) 0.0471(4) Uani 1 1 d . . . . .
H19A H -0.1636 0.7130 0.6170 0.071 Uiso 1 1 calc R U . . .
H19B H -0.1517 0.8264 0.5361 0.071 Uiso 1 1 calc R U . . .
H19C H -0.1922 0.8625 0.6583 0.071 Uiso 1 1 calc R U . . .
O1 O 0.17163(16) 0.40467(12) 0.63996(12) 0.0470(3) Uani 1 1 d . . . . .
O2 O -0.04436(14) 0.53028(13) 0.62758(12) 0.0445(3) Uani 1 1 d . . . . .
O3 O 0.11416(17) 0.85018(16) 0.80603(11) 0.0513(3) Uani 1 1 d . . . . .
O4 O 0.12009(16) 1.03438(13) 0.68387(13) 0.0500(3) Uani 1 1 d . . . . .
S1 S 0.12243(5) 0.53059(4) 0.67711(3) 0.03434(11) Uani 1 1 d . . . . .
S2 S 0.07966(5) 0.88493(4) 0.68983(3) 0.03505(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.504(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.385(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 C8 1.465(2) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.334(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.5190(19) . ?
C9 S2 1.7851(15) . ?
C10 C11 1.5172(19) . ?
C10 S1 1.8462(15) . ?
C10 H10 0.9800 . ?
C11 C12 1.386(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.388(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 C17 1.509(2) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 S1 1.7696(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 S2 1.7601(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O1 S1 1.4389(13) . ?
O2 S1 1.4376(12) . ?
O3 S2 1.4394(13) . ?
O4 S2 1.4403(13) . ?

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 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.98(15) . . ?
C7 C2 C1 120.48(16) . . ?
C3 C2 C1 121.53(16) . . ?
C4 C3 C2 121.27(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.59(15) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.27(15) . . ?
C6 C5 C8 123.27(14) . . ?
C4 C5 C8 118.35(14) . . ?
C7 C6 C5 120.47(15) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 121.38(16) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C5 130.03(14) . . ?
C9 C8 H8 115.0 . . ?
C5 C8 H8 115.0 . . ?
C8 C9 C10 123.53(13) . . ?
C8 C9 S2 113.37(11) . . ?
C10 C9 S2 123.09(11) . . ?
C11 C10 C9 118.35(12) . . ?
C11 C10 S1 109.44(10) . . ?
C9 C10 S1 115.61(10) . . ?
C11 C10 H10 103.8 . . ?
C9 C10 H10 103.8 . . ?
S1 C10 H10 103.8 . . ?
C12 C11 C16 118.16(14) . . ?
C12 C11 C10 123.50(13) . . ?
C16 C11 C10 118.32(14) . . ?
C11 C12 C13 120.59(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 121.48(16) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 117.54(15) . . ?
C15 C14 C17 121.01(17) . . ?
C13 C14 C17 121.45(17) . . ?
C14 C15 C16 121.38(16) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 120.67(16) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 S1 O1 118.34(8) . . ?
O2 S1 C18 108.73(10) . . ?
O1 S1 C18 106.34(9) . . ?
O2 S1 C10 108.93(7) . . ?
O1 S1 C10 105.43(7) . . ?
C18 S1 C10 108.73(8) . . ?
O3 S2 O4 117.93(9) . . ?
O3 S2 C19 109.47(9) . . ?
O4 S2 C19 106.23(9) . . ?
O3 S2 C9 108.00(7) . . ?
O4 S2 C9 107.83(7) . . ?
C19 S2 C9 106.86(8) . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_190513b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1935877'
loop_
_audit_author_name
_audit_author_address
le
;Anhui Normal University
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 O4 S3'
_chemical_formula_weight         522.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2210(8)
_cell_length_b                   13.9894(12)
_cell_length_c                   20.6314(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.9780(10)
_cell_angle_gamma                90
_cell_volume                     2612.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7666
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22614
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5967
_reflns_number_gt                4226
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0565P)²+0.4584P] 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         5967
_refine_ls_number_parameters     360
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S2 S 0.59074(5) 0.62511(3) 0.43574(2) 0.04562(14) Uani 1 1 d . . . A 43
S1 S 0.37540(6) 0.85639(3) 0.40000(2) 0.04928(14) Uani 1 1 d . . . B 43
S3 S 0.4476(3) 0.67178(17) 0.69640(10) 0.0724(5) Uani 0.600(5) 1 d D . P C 1
C28 C 0.527(2) 0.7783(11) 0.7147(9) 0.062(3) Uani 0.600(5) 1 d D . P C 1
H28 H 0.567801 0.801206 0.756487 0.074 Uiso 0.600(5) 1 calc R U P C 1
O4 O 0.58433(16) 0.52285(10) 0.44106(7) 0.0594(4) Uani 1 1 d . . . . .
O3 O 0.62140(16) 0.66523(11) 0.37586(6) 0.0612(4) Uani 1 1 d . . . . .
O1 O 0.40604(17) 0.81052(10) 0.34204(6) 0.0614(4) Uani 1 1 d . . . . .
O2 O 0.44536(18) 0.94603(10) 0.42101(7) 0.0659(4) Uani 1 1 d . . . . .
C9 C 0.4164(2) 0.66838(12) 0.45546(8) 0.0411(4) Uani 1 1 d . . . . .
C8 C 0.4158(2) 0.77543(12) 0.46807(8) 0.0421(4) Uani 1 1 d . . . . .
C10 C 0.2809(2) 0.62823(12) 0.41015(8) 0.0424(4) Uani 1 1 d . . . . .
C24 C 0.4389(2) 0.81787(14) 0.52754(9) 0.0479(4) Uani 1 1 d . . . . .
H24 H 0.442168 0.884253 0.525938 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7242(2) 0.66922(13) 0.50146(9) 0.0449(4) Uani 1 1 d . . . . .
C5 C 0.1835(2) 0.87752(13) 0.38696(9) 0.0506(5) Uani 1 1 d . . . . .
C15 C 0.2739(2) 0.60257(14) 0.34457(9) 0.0489(4) Uani 1 1 d . . . . .
H15 H 0.357126 0.608816 0.325568 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4598(2) 0.77865(15) 0.59427(9) 0.0502(5) Uani 1 1 d D . . . .
C22 C 0.7343(2) 0.63216(14) 0.56473(10) 0.0531(5) Uani 1 1 d . . . . .
H22 H 0.671149 0.583627 0.572758 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1441(2) 0.56787(14) 0.30746(10) 0.0578(5) Uani 1 1 d . . . . .
H14 H 0.142055 0.550633 0.263754 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1545(2) 0.61679(15) 0.43657(10) 0.0575(5) Uani 1 1 d . . . . .
H11 H 0.157019 0.632461 0.480581 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8391(3) 0.66824(16) 0.61520(11) 0.0614(6) Uani 1 1 d . . . . .
H21 H 0.844453 0.644753 0.657766 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8197(3) 0.73979(16) 0.48919(11) 0.0626(6) Uani 1 1 d . . . . .
H18 H 0.812679 0.764879 0.446962 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0171(2) 0.55793(15) 0.33321(12) 0.0628(6) Uani 1 1 d . . . . .
C4 C 0.0882(3) 0.82536(15) 0.34053(11) 0.0651(6) Uani 1 1 d . . . . .
H4 H 0.124515 0.775949 0.318024 0.078 Uiso 1 1 calc R U . . .
C20 C 0.9365(3) 0.73871(17) 0.60406(12) 0.0662(6) Uani 1 1 d . . . . .
C6 C 0.1280(3) 0.95012(17) 0.42068(12) 0.0697(6) Uani 1 1 d . . . . .
H6 H 0.190542 0.985986 0.452224 0.084 Uiso 1 1 calc R U . . .
C27 C 0.518(2) 0.8289(10) 0.6510(6) 0.064(3) Uani 0.600(5) 1 d D . P C 1
H27 H 0.549936 0.891675 0.649246 0.077 Uiso 0.600(5) 1 calc R U P C 1
C25 C 0.4259(17) 0.6875(8) 0.6188(7) 0.052(3) Uani 0.600(5) 1 d D . P C 1
H25 H 0.391553 0.638057 0.589820 0.062 Uiso 0.600(5) 1 calc R U P C 1
C12 C 0.0252(3) 0.58264(17) 0.39888(13) 0.0687(6) Uani 1 1 d . . . . .
H12 H -0.058076 0.576077 0.417835 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0599(3) 0.84598(18) 0.32740(13) 0.0739(7) Uani 1 1 d . . . . .
H3 H -0.122803 0.810027 0.296052 0.089 Uiso 1 1 calc R U . . .
C19 C 0.9260(3) 0.77251(18) 0.54082(12) 0.0758(7) Uani 1 1 d . . . . .
H19 H 0.992479 0.818832 0.532514 0.091 Uiso 1 1 calc R U . . .
C2 C -0.1172(3) 0.91858(19) 0.35956(14) 0.0741(7) Uani 1 1 d . . . . .
C7 C -0.0220(3) 0.9685(2) 0.40671(14) 0.0837(8) Uani 1 1 d . . . . .
H7 H -0.059583 1.016297 0.430097 0.100 Uiso 1 1 calc R U . . .
C16 C -0.1258(3) 0.5214(2) 0.29202(16) 0.0971(10) Uani 1 1 d . . . . .
H16A H -0.125730 0.532857 0.246143 0.146 Uiso 1 1 calc R U . . .
H16B H -0.207728 0.554212 0.304506 0.146 Uiso 1 1 calc R U . . .
H16C H -0.134540 0.454063 0.299284 0.146 Uiso 1 1 calc R U . . .
C23 C 1.0494(4) 0.7781(2) 0.66077(15) 0.1045(10) Uani 1 1 d . . . . .
H23A H 1.001975 0.821864 0.685933 0.157 Uiso 1 1 calc R U . . .
H23B H 1.125475 0.810941 0.643694 0.157 Uiso 1 1 calc R U . . .
H23C H 1.092252 0.726513 0.688657 0.157 Uiso 1 1 calc R U . . .
C1 C -0.2774(3) 0.9434(3) 0.3442(2) 0.1193(12) Uani 1 1 d . . . . .
H1A H -0.298741 0.978005 0.303266 0.179 Uiso 1 1 calc R U . . .
H1B H -0.301492 0.982309 0.378951 0.179 Uiso 1 1 calc R U . . .
H1C H -0.335123 0.885846 0.340343 0.179 Uiso 1 1 calc R U . . .
S3A S 0.5454(11) 0.7930(7) 0.7164(4) 0.0834(17) Uani 0.400(5) 1 d D . P C 2
C28A C 0.465(2) 0.6938(13) 0.6852(7) 0.125(9) Uani 0.400(5) 1 d D . P C 2
H28A H 0.461420 0.639313 0.710577 0.150 Uiso 0.400(5) 1 calc R U P C 2
C27A C 0.397(3) 0.6972(14) 0.6106(11) 0.062(5) Uani 0.400(5) 1 d D . P C 2
H27A H 0.332532 0.655355 0.584617 0.074 Uiso 0.400(5) 1 calc R U P C 2
C25A C 0.541(3) 0.8406(15) 0.6453(8) 0.057(4) Uani 0.400(5) 1 d D . P C 2
H25A H 0.583109 0.898898 0.637820 0.069 Uiso 0.400(5) 1 calc R U P C 2
H9 H 0.4254(19) 0.6369(12) 0.4975(10) 0.044(5) Uiso 1 1 d . . . D 4


_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
S2 O3 1.4333(14) . ?
S2 O4 1.4369(14) . ?
S2 C17 1.7600(19) . ?
S2 C9 1.8346(19) . ?
S1 O1 1.4318(13) . ?
S1 O2 1.4387(15) . ?
S1 C5 1.763(2) . ?
S1 C8 1.7873(18) . ?
S3 C25 1.590(14) . ?
S3 C28 1.670(14) . ?
C28 C27 1.48(2) . ?
C28 H28 0.9300 . ?
C9 C10 1.518(3) . ?
C9 C8 1.520(2) . ?
C9 H9 0.963(19) . ?
C8 C24 1.343(2) . ?
C10 C11 1.387(3) . ?
C10 C15 1.389(2) . ?
C24 C26 1.460(3) . ?
C24 H24 0.9300 . ?
C17 C18 1.378(3) . ?
C17 C22 1.391(3) . ?
C5 C4 1.379(3) . ?
C5 C6 1.383(3) . ?
C15 C14 1.380(3) . ?
C15 H15 0.9300 . ?
C26 C27A 1.347(18) . ?
C26 C27 1.383(13) . ?
C26 C25 1.428(11) . ?
C26 C25A 1.455(17) . ?
C22 C21 1.374(3) . ?
C22 H22 0.9300 . ?
C14 C13 1.382(3) . ?
C14 H14 0.9300 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C21 C20 1.382(3) . ?
C21 H21 0.9300 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C13 C12 1.386(3) . ?
C13 C16 1.514(3) . ?
C4 C3 1.371(4) . ?
C4 H4 0.9300 . ?
C20 C19 1.374(3) . ?
C20 C23 1.514(3) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9300 . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C3 C2 1.373(4) . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C2 C7 1.371(4) . ?
C2 C1 1.492(4) . ?
C7 H7 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
S3A C25A 1.604(17) . ?
S3A C28A 1.644(14) . ?
C28A C27A 1.55(3) . ?
C28A H28A 0.9300 . ?
C27A H27A 0.9300 . ?
C25A H25A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S2 O4 118.25(9) . . ?
O3 S2 C17 107.64(9) . . ?
O4 S2 C17 108.86(9) . . ?
O3 S2 C9 112.76(8) . . ?
O4 S2 C9 105.13(8) . . ?
C17 S2 C9 103.13(8) . . ?
O1 S1 O2 119.59(9) . . ?
O1 S1 C5 107.43(9) . . ?
O2 S1 C5 106.21(10) . . ?
O1 S1 C8 109.11(8) . . ?
O2 S1 C8 107.53(9) . . ?
C5 S1 C8 106.22(8) . . ?
C25 S3 C28 94.0(7) . . ?
C27 C28 S3 106.1(12) . . ?
C27 C28 H28 126.9 . . ?
S3 C28 H28 126.9 . . ?
C10 C9 C8 116.14(15) . . ?
C10 C9 S2 113.24(12) . . ?
C8 C9 S2 113.24(13) . . ?
C10 C9 H9 107.8(11) . . ?
C8 C9 H9 107.4(10) . . ?
C24 C8 C9 125.92(16) . . ?
C24 C8 S1 114.26(14) . . ?
C9 C8 S1 119.79(12) . . ?
C11 C10 C15 117.80(18) . . ?
C11 C10 C9 117.08(16) . . ?
C15 C10 C9 125.12(17) . . ?
C8 C24 C26 131.66(18) . . ?
C8 C24 H24 114.2 . . ?
C26 C24 H24 114.2 . . ?
C18 C17 C22 120.55(18) . . ?
C18 C17 S2 119.14(15) . . ?
C22 C17 S2 120.30(15) . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 S1 120.38(16) . . ?
C6 C5 S1 120.21(18) . . ?
C14 C15 C10 120.37(19) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C27 C26 C25 103.2(7) . . ?
C27A C26 C25A 120.5(11) . . ?
C27A C26 C24 124.5(10) . . ?
C27 C26 C24 124.6(6) . . ?
C25 C26 C24 132.2(6) . . ?
C25A C26 C24 114.6(7) . . ?
C21 C22 C17 119.10(19) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C15 C14 C13 122.1(2) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C14 C13 C12 117.3(2) . . ?
C14 C13 C16 121.9(2) . . ?
C12 C13 C16 120.8(2) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C19 C20 C21 118.2(2) . . ?
C19 C20 C23 121.5(2) . . ?
C21 C20 C23 120.3(2) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C26 C27 C28 117.1(12) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 H27 121.5 . . ?
C26 C25 S3 119.1(8) . . ?
C26 C25 H25 120.4 . . ?
S3 C25 H25 120.4 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C20 C19 C18 122.0(2) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C7 C2 C3 117.8(2) . . ?
C7 C2 C1 120.5(3) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C7 C6 122.3(2) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25A S3A C28A 93.4(10) . . ?
C27A C28A S3A 115.5(12) . . ?
C27A C28A H28A 122.3 . . ?
S3A C28A H28A 122.3 . . ?
C26 C27A C28A 99.3(16) . . ?
C26 C27A H27A 130.3 . . ?
C28A C27A H27A 130.3 . . ?
C26 C25A S3A 109.6(13) . . ?
C26 C25A H25A 125.2 . . ?
S3A C25A H25A 125.2 . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_20211020c
_database_code_depnum_ccdc_archive 'CCDC 2117640'
loop_
_audit_author_name
_audit_author_address
'propargyl sulfone'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 O2 S'
_chemical_formula_sum            'C23 H20 O2 S'
_chemical_formula_weight         360.45
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9455(4)
_cell_length_b                   11.2926(6)
_cell_length_c                   17.8781(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2007.90(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.7162.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4279
_reflns_number_total             4645
_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       'Bruker D8 Venture diffractrometer'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.465(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.020
_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)+(0.0595P)²+0.2502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0990
_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. Rigid body (RIGU) restrains
 C6A, C4A, C9A, C7A, C5A, C8A, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8, C4, C5, C7, C9, C6, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C5A(H5A), C6A(H6A), C7A(H7A),
  C8A(H8A), C9A(H9A)
4.c Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C8,C9), C4A(C5A,C6A,C7A,C8A,C9A)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.59729(5) 0.89189(5) 0.61843(3) 0.04310(15) Uani 1 1 d . . . . .
O1 O 0.65838(18) 0.99458(16) 0.65068(13) 0.0641(5) Uani 1 1 d . . . . .
O2 O 0.64280(18) 0.85093(17) 0.54684(10) 0.0571(5) Uani 1 1 d . . . . .
C1 C 0.6183(2) 0.7715(2) 0.68611(12) 0.0431(5) Uani 1 1 d . . . . .
H1 H 0.5756 0.7952 0.7332 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5505(2) 0.6657(2) 0.65840(13) 0.0464(5) Uani 1 1 d . . . . .
C3 C 0.4990(2) 0.5784(2) 0.63402(13) 0.0477(5) Uani 1 1 d . U . . .
C4 C 0.4399(10) 0.4709(6) 0.6042(8) 0.052(4) Uani 0.51(3) 1 d G U P A 1
C5 C 0.4994(10) 0.3596(7) 0.6067(7) 0.062(2) Uani 0.51(3) 1 d G U P A 1
H5 H 0.5838 0.3503 0.6284 0.074 Uiso 0.51(3) 1 calc R U P A 1
C6 C 0.4329(14) 0.2622(5) 0.5769(7) 0.073(2) Uani 0.51(3) 1 d G U P A 1
H6 H 0.4728 0.1877 0.5786 0.088 Uiso 0.51(3) 1 calc R U P A 1
C7 C 0.3068(14) 0.2760(8) 0.5445(5) 0.075(2) Uani 0.51(3) 1 d G U P A 1
H7 H 0.2623 0.2108 0.5246 0.090 Uiso 0.51(3) 1 calc R U P A 1
C8 C 0.2472(10) 0.3873(10) 0.5420(5) 0.068(2) Uani 0.51(3) 1 d G U P A 1
H8 H 0.1629 0.3966 0.5203 0.082 Uiso 0.51(3) 1 calc R U P A 1
C9 C 0.3138(10) 0.4847(7) 0.5718(7) 0.0584(18) Uani 0.51(3) 1 d G U P A 1
H9 H 0.2739 0.5592 0.5701 0.070 Uiso 0.51(3) 1 calc R U P A 1
C10 C 0.7679(2) 0.7537(2) 0.70051(13) 0.0441(5) Uani 1 1 d . . . . .
C11 C 0.8288(3) 0.8122(3) 0.75926(15) 0.0562(6) Uani 1 1 d . . . . .
H11 H 0.7788 0.8627 0.7895 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9652(3) 0.7955(3) 0.77314(18) 0.0650(7) Uani 1 1 d . . . . .
H12 H 1.0054 0.8352 0.8128 0.078 Uiso 1 1 calc R U . . .
C13 C 1.0418(3) 0.7213(3) 0.72925(19) 0.0636(7) Uani 1 1 d . . . . .
C14 C 0.9799(3) 0.6641(3) 0.67075(19) 0.0650(7) Uani 1 1 d . . . . .
H14 H 1.0303 0.6143 0.6402 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8447(3) 0.6789(2) 0.65628(14) 0.0539(6) Uani 1 1 d . . . . .
H15 H 0.8049 0.6386 0.6167 0.065 Uiso 1 1 calc R U . . .
C16 C 1.1901(3) 0.7023(4) 0.7445(3) 0.0942(13) Uani 1 1 d . . . . .
H16A H 1.2422 0.7522 0.7121 0.141 Uiso 1 1 calc R U . . .
H16B H 1.2127 0.6209 0.7355 0.141 Uiso 1 1 calc R U . . .
H16C H 1.2093 0.7218 0.7957 0.141 Uiso 1 1 calc R U . . .
C17 C 0.4225(2) 0.91436(17) 0.61489(12) 0.0398(4) Uani 1 1 d . . . . .
C18 C 0.3465(2) 0.8647(2) 0.55823(13) 0.0505(5) Uani 1 1 d . . . . .
H18 H 0.3864 0.8163 0.5225 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2104(3) 0.8881(3) 0.55553(14) 0.0558(6) Uani 1 1 d . . . . .
H19 H 0.1592 0.8551 0.5173 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1482(2) 0.9593(2) 0.60816(14) 0.0478(5) Uani 1 1 d . . . . .
C21 C 0.2261(3) 1.0058(2) 0.66532(14) 0.0518(6) Uani 1 1 d . . . . .
H21 H 0.1857 1.0523 0.7019 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3625(2) 0.9844(2) 0.66904(13) 0.0476(5) Uani 1 1 d . . . . .
H22 H 0.4136 1.0167 0.7075 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0002(3) 0.9866(3) 0.60392(18) 0.0705(8) Uani 1 1 d . . . . .
H23A H -0.0130 1.0628 0.5812 0.106 Uiso 1 1 calc R U . . .
H23B H -0.0376 0.9872 0.6534 0.106 Uiso 1 1 calc R U . . .
H23C H -0.0445 0.9272 0.5745 0.106 Uiso 1 1 calc R U . . .
C4A C 0.4425(11) 0.4713(6) 0.6071(8) 0.052(4) Uani 0.49(3) 1 d G U P A 2
C5A C 0.5198(10) 0.3714(8) 0.6217(8) 0.062(2) Uani 0.49(3) 1 d G U P A 2
H5A H 0.5989 0.3782 0.6492 0.074 Uiso 0.49(3) 1 calc R U P A 2
C6A C 0.4789(13) 0.2614(6) 0.5953(7) 0.070(2) Uani 0.49(3) 1 d G U P A 2
H6A H 0.5306 0.1945 0.6051 0.084 Uiso 0.49(3) 1 calc R U P A 2
C7A C 0.3608(15) 0.2513(7) 0.5543(5) 0.068(3) Uani 0.49(3) 1 d G U P A 2
H7A H 0.3334 0.1776 0.5367 0.082 Uiso 0.49(3) 1 calc R U P A 2
C8A C 0.2835(12) 0.3512(11) 0.5397(5) 0.070(2) Uani 0.49(3) 1 d G U P A 2
H8A H 0.2044 0.3444 0.5122 0.084 Uiso 0.49(3) 1 calc R U P A 2
C9A C 0.3244(10) 0.4612(8) 0.5660(7) 0.061(2) Uani 0.49(3) 1 d G U P A 2
H9A H 0.2727 0.5281 0.5562 0.074 Uiso 0.49(3) 1 calc R U 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 O1 1.4306(19) . ?
S1 O2 1.4342(18) . ?
S1 C1 1.832(2) . ?
S1 C17 1.758(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.459(3) . ?
C1 C10 1.523(3) . ?
C2 C3 1.193(3) . ?
C3 C4 1.451(6) . ?
C3 C4A 1.418(6) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.381(4) . ?
C10 C15 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 C14 1.375(5) . ?
C13 C16 1.515(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.383(3) . ?
C17 C22 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 C21 1.386(3) . ?
C20 C23 1.510(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C4A C5A 1.3900 . ?
C4A C9A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.15(13) . . ?
O1 S1 C1 106.67(11) . . ?
O1 S1 C17 108.51(11) . . ?
O2 S1 C1 108.30(11) . . ?
O2 S1 C17 109.06(11) . . ?
C17 S1 C1 104.12(10) . . ?
S1 C1 H1 108.3 . . ?
C2 C1 S1 109.31(15) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C10 113.64(19) . . ?
C10 C1 S1 108.74(15) . . ?
C10 C1 H1 108.3 . . ?
C3 C2 C1 177.5(3) . . ?
C2 C3 C4 178.5(5) . . ?
C2 C3 C4A 177.2(4) . . ?
C5 C4 C3 124.9(5) . . ?
C5 C4 C9 120.0 . . ?
C9 C4 C3 115.1(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C1 119.6(2) . . ?
C11 C10 C15 118.9(2) . . ?
C15 C10 C1 121.5(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C16 121.5(3) . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 C16 120.4(3) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S1 120.57(17) . . ?
C18 C17 C22 120.5(2) . . ?
C22 C17 S1 118.93(17) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 118.1(2) . . ?
C19 C20 C23 121.5(2) . . ?
C21 C20 C23 120.4(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 120.3 . . ?
C21 C22 C17 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5A C4A C3 114.2(6) . . ?
C5A C4A C9A 120.0 . . ?
C9A C4A C3 125.8(6) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C4A C9A H9A 120.0 . . ?
C8A C9A C4A 120.0 . . ?
C8A C9A H9A 120.0 . . ?

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 C1 C10 C11 92.7(2) . . . . ?
S1 C1 C10 C15 -87.9(2) . . . . ?
S1 C17 C18 C19 -177.4(2) . . . . ?
S1 C17 C22 C21 177.85(19) . . . . ?
O1 S1 C1 C2 176.48(16) . . . . ?
O1 S1 C1 C10 -58.94(18) . . . . ?
O1 S1 C17 C18 148.32(19) . . . . ?
O1 S1 C17 C22 -30.6(2) . . . . ?
O2 S1 C1 C2 -54.13(18) . . . . ?
O2 S1 C1 C10 70.45(18) . . . . ?
O2 S1 C17 C18 17.1(2) . . . . ?
O2 S1 C17 C22 -161.78(18) . . . . ?
C1 S1 C17 C18 -98.3(2) . . . . ?
C1 S1 C17 C22 82.8(2) . . . . ?
C1 C10 C11 C12 179.4(2) . . . . ?
C1 C10 C15 C14 -179.8(2) . . . . ?
C2 C1 C10 C11 -145.3(2) . . . . ?
C2 C1 C10 C15 34.1(3) . . . . ?
C3 C4 C5 C6 179.4(11) . . . . ?
C3 C4 C9 C8 -179.5(10) . . . . ?
C3 C4A C5A C6A -177.1(11) . . . . ?
C3 C4A C9A C8A 176.7(13) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C11 C12 C13 C16 -179.6(3) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C15 C10 C11 C12 0.0(4) . . . . ?
C16 C13 C14 C15 179.2(3) . . . . ?
C17 S1 C1 C2 61.83(17) . . . . ?
C17 S1 C1 C10 -173.58(15) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C18 C19 C20 C23 178.7(3) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C22 C17 C18 C19 1.4(4) . . . . ?
C23 C20 C21 C22 -178.3(3) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C9A C4A C5A C6A 0.0 . . . . ?

_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_20190505a_0m
_database_code_depnum_ccdc_archive 'CCDC 1935875'
loop_
_audit_author_name
_audit_author_address
liu
;Anhui Normal University
China
;
_audit_update_record             
;
2019-08-18 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-18
_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         'C29 H26 O4 S2'
_chemical_formula_sum            'C29 H26 O4 S2'
_chemical_formula_weight         502.62
_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/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                   13.785(4)
_cell_length_b                   8.938(2)
_cell_length_c                   21.570(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.879(16)
_cell_angle_gamma                90
_cell_volume                     2514.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.7078
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1713 before and 0.0946 after correction. The Ratio of minimum to maximum transmission is 0.8288. 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    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.691
_diffrn_reflns_Laue_measured_fraction_max 0.731
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46516
_diffrn_reflns_point_group_measured_fraction_full 0.691
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.691
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                3618
_reflns_number_total             4271
_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       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.261
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1058
_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)+9.0972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2290
_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:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_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
C1 C 0.4583(4) 0.7100(7) 0.3157(3) 0.0424(12) Uani 1 1 d . . . . .
H1 H 0.444180 0.674035 0.273218 0.051 Uiso 1 1 calc R . . . .
C2 C 0.4717(4) 0.8615(8) 0.3290(3) 0.0497(14) Uani 1 1 d . . . . .
H2 H 0.464385 0.928495 0.294787 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4958(4) 0.9146(7) 0.3922(3) 0.0518(14) Uani 1 1 d . . . . .
H3 H 0.505164 1.016634 0.400417 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5059(5) 0.8158(7) 0.4435(3) 0.0531(14) Uani 1 1 d . . . . .
H4 H 0.522326 0.851346 0.486178 0.064 Uiso 1 1 calc R . . . .
C5 C 0.4915(4) 0.6642(7) 0.4309(2) 0.0452(12) Uani 1 1 d . . . . .
H5 H 0.498664 0.597479 0.465149 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4665(3) 0.6125(6) 0.3679(2) 0.0351(10) Uani 1 1 d . . . . .
C7 C 0.3206(4) 0.3993(6) 0.2987(2) 0.0351(10) Uani 1 1 d . . . . .
C8 C 0.3123(4) 0.3896(6) 0.2356(2) 0.0399(11) Uani 1 1 d . . . . .
H8 H 0.374617 0.386709 0.227601 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2208(4) 0.3827(6) 0.1756(2) 0.0393(11) Uani 1 1 d . . . . .
C10 C 0.2282(4) 0.2938(7) 0.1247(3) 0.0474(13) Uani 1 1 d . . . . .
H10 H 0.288730 0.242347 0.129238 0.057 Uiso 1 1 calc R . . . .
C11 C 0.1458(5) 0.2806(8) 0.0666(3) 0.0568(16) Uani 1 1 d . . . . .
H11 H 0.150659 0.219524 0.032838 0.068 Uiso 1 1 calc R . . . .
C12 C 0.0578(5) 0.3590(8) 0.0602(3) 0.0607(18) Uani 1 1 d . . . . .
H12 H 0.001758 0.348090 0.022377 0.073 Uiso 1 1 calc R . . . .
C13 C 0.0507(5) 0.4536(8) 0.1088(3) 0.0594(17) Uani 1 1 d . . . . .
H13 H -0.008568 0.509337 0.102739 0.071 Uiso 1 1 calc R . . . .
C14 C 0.1323(5) 0.4661(7) 0.1671(3) 0.0495(13) Uani 1 1 d . . . . .
H14 H 0.127524 0.529824 0.200111 0.059 Uiso 1 1 calc R . . . .
C15 C 0.2338(3) 0.4025(5) 0.3271(2) 0.0330(9) Uani 1 1 d . . . . .
H15 H 0.173824 0.434824 0.290810 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2429(4) 0.5161(5) 0.3815(2) 0.0351(10) Uani 1 1 d . . . . .
C17 C 0.2190(4) 0.6637(6) 0.3620(3) 0.0433(12) Uani 1 1 d . . . . .
H17 H 0.198039 0.688555 0.317793 0.052 Uiso 1 1 calc R . . . .
C18 C 0.2265(5) 0.7738(6) 0.4087(4) 0.0539(15) Uani 1 1 d . . . . .
H18 H 0.211291 0.872462 0.395345 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2563(4) 0.7394(7) 0.4749(4) 0.0548(16) Uani 1 1 d . . . . .
C20 C 0.2792(5) 0.5917(7) 0.4933(3) 0.0500(13) Uani 1 1 d . . . . .
H20 H 0.299417 0.566739 0.537563 0.060 Uiso 1 1 calc R . . . .
C21 C 0.2727(4) 0.4807(6) 0.4477(3) 0.0435(11) Uani 1 1 d . . . . .
H21 H 0.288172 0.382268 0.461237 0.052 Uiso 1 1 calc R . . . .
C22 C 0.2664(7) 0.8622(9) 0.5253(4) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.199466 0.891719 0.525363 0.122 Uiso 1 1 calc GR . . . .
H22B H 0.300759 0.946852 0.514554 0.122 Uiso 1 1 calc GR . . . .
H22C H 0.305406 0.825638 0.567969 0.122 Uiso 1 1 calc GR . . . .
C23 C 0.1635(4) 0.1176(6) 0.2743(3) 0.0424(11) Uani 1 1 d . . . . .
C24 C 0.2322(5) 0.0195(7) 0.2617(3) 0.0576(16) Uani 1 1 d . . . . .
H24 H 0.296605 0.005019 0.292482 0.069 Uiso 1 1 calc R . . . .
C25 C 0.2040(6) -0.0577(8) 0.2023(4) 0.0622(17) Uani 1 1 d . . . . .
H25 H 0.250532 -0.123321 0.193793 0.075 Uiso 1 1 calc R . . . .
C26 C 0.1100(5) -0.0391(7) 0.1565(3) 0.0527(14) Uani 1 1 d . . . . .
C27 C 0.0411(4) 0.0588(8) 0.1710(3) 0.0569(16) Uani 1 1 d . . . . .
H27 H -0.023942 0.071387 0.140680 0.068 Uiso 1 1 calc R . . . .
C28 C 0.0673(4) 0.1373(7) 0.2295(3) 0.0518(14) Uani 1 1 d . . . . .
H28 H 0.020713 0.202246 0.238295 0.062 Uiso 1 1 calc R . . . .
C29 C 0.0791(7) -0.1180(9) 0.0916(4) 0.074(2) Uani 1 1 d . . . . .
H29A H 0.109066 -0.067959 0.062799 0.111 Uiso 1 1 calc GR . . . .
H29B H 0.005769 -0.116725 0.072617 0.111 Uiso 1 1 calc GR . . . .
H29C H 0.102727 -0.219634 0.097783 0.111 Uiso 1 1 calc GR . . . .
O1 O 0.4598(3) 0.3426(5) 0.41353(17) 0.0452(9) Uani 1 1 d . . . . .
O2 O 0.5171(3) 0.3726(6) 0.31683(19) 0.0543(11) Uani 1 1 d . . . . .
O3 O 0.2877(4) 0.1419(5) 0.3936(2) 0.0605(12) Uani 1 1 d . . . . .
O4 O 0.1105(4) 0.2371(5) 0.3681(3) 0.0655(13) Uani 1 1 d . . . . .
S1 S 0.45011(9) 0.41735(15) 0.35274(6) 0.0375(3) Uani 1 1 d . . . . .
S2 S 0.20015(12) 0.21546(14) 0.34924(7) 0.0445(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.384(9) . ?
C1 C6 1.399(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(7) . ?
C6 S1 1.776(5) . ?
C7 C8 1.332(6) . ?
C7 C15 1.510(7) . ?
C7 S1 1.796(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.487(6) . ?
C9 C10 1.385(8) . ?
C9 C14 1.391(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.526(6) . ?
C15 S2 1.839(5) . ?
C16 C17 1.392(7) . ?
C16 C21 1.388(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(10) . ?
C19 C20 1.386(9) . ?
C19 C22 1.520(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(8) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.381(8) . ?
C23 C28 1.376(8) . ?
C23 S2 1.762(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(10) . ?
C26 C27 1.399(9) . ?
C26 C29 1.502(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O1 S1 1.439(4) . ?
O2 S1 1.441(4) . ?
O3 S2 1.434(5) . ?
O4 S2 1.434(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 C1 H1 120.9 . . ?
C2 C1 C6 118.2(5) . . ?
C6 C1 H1 120.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 S1 119.4(4) . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 S1 119.3(4) . . ?
C8 C7 C15 126.8(4) . . ?
C8 C7 S1 114.1(4) . . ?
C15 C7 S1 119.1(3) . . ?
C7 C8 H8 114.3 . . ?
C7 C8 C9 131.3(5) . . ?
C9 C8 H8 114.3 . . ?
C10 C9 C8 117.0(5) . . ?
C10 C9 C14 119.3(5) . . ?
C14 C9 C8 123.6(5) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.5(6) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C7 C15 H15 104.9 . . ?
C7 C15 C16 116.5(4) . . ?
C7 C15 S2 112.8(3) . . ?
C16 C15 H15 104.9 . . ?
C16 C15 S2 111.7(3) . . ?
S2 C15 H15 104.9 . . ?
C17 C16 C15 116.5(5) . . ?
C21 C16 C15 124.3(5) . . ?
C21 C16 C17 119.3(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.2(6) . . ?
C18 C19 C22 120.4(7) . . ?
C20 C19 C22 121.5(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S2 119.0(4) . . ?
C28 C23 C24 120.6(5) . . ?
C28 C23 S2 120.4(5) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.0(6) . . ?
C25 C26 C29 122.3(6) . . ?
C27 C26 C29 119.6(6) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 118.9(6) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 S1 C7 104.4(2) . . ?
O1 S1 C6 108.7(2) . . ?
O1 S1 C7 109.3(2) . . ?
O1 S1 O2 118.3(3) . . ?
O2 S1 C6 107.8(3) . . ?
O2 S1 C7 107.6(2) . . ?
C23 S2 C15 103.6(2) . . ?
O3 S2 C15 111.2(2) . . ?
O3 S2 C23 108.3(3) . . ?
O4 S2 C15 105.3(3) . . ?
O4 S2 C23 108.0(3) . . ?
O4 S2 O3 119.3(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
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C6 S1 C7 -62.2(4) . . . . ?
C1 C6 S1 O1 -178.7(4) . . . . ?
C1 C6 S1 O2 52.0(4) . . . . ?
C2 C1 C6 C5 -2.7(7) . . . . ?
C2 C1 C6 S1 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C1 2.0(8) . . . . ?
C4 C5 C6 S1 179.1(5) . . . . ?
C5 C6 S1 C7 120.6(4) . . . . ?
C5 C6 S1 O1 4.1(5) . . . . ?
C5 C6 S1 O2 -125.2(4) . . . . ?
C6 C1 C2 C3 2.0(8) . . . . ?
C7 C8 C9 C10 -144.3(6) . . . . ?
C7 C8 C9 C14 39.4(9) . . . . ?
C7 C15 C16 C17 78.3(5) . . . . ?
C7 C15 C16 C21 -101.9(6) . . . . ?
C7 C15 S2 C23 -60.4(4) . . . . ?
C7 C15 S2 O3 55.7(4) . . . . ?
C7 C15 S2 O4 -173.7(4) . . . . ?
C8 C7 C15 C16 -136.6(5) . . . . ?
C8 C7 C15 S2 92.3(6) . . . . ?
C8 C7 S1 C6 97.4(4) . . . . ?
C8 C7 S1 O1 -146.5(4) . . . . ?
C8 C7 S1 O2 -16.9(5) . . . . ?
C8 C9 C10 C11 179.8(6) . . . . ?
C8 C9 C14 C13 179.2(6) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C9 C14 C13 3.0(9) . . . . ?
C10 C11 C12 C13 2.3(11) . . . . ?
C11 C12 C13 C14 -2.9(12) . . . . ?
C12 C13 C14 C9 0.2(11) . . . . ?
C14 C9 C10 C11 -3.7(9) . . . . ?
C15 C7 C8 C9 1.5(10) . . . . ?
C15 C7 S1 C6 -80.2(4) . . . . ?
C15 C7 S1 O1 35.9(5) . . . . ?
C15 C7 S1 O2 165.4(4) . . . . ?
C15 C16 C17 C18 -179.3(5) . . . . ?
C15 C16 C21 C20 179.6(5) . . . . ?
C16 C15 S2 C23 166.1(3) . . . . ?
C16 C15 S2 O3 -77.7(4) . . . . ?
C16 C15 S2 O4 52.8(4) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C17 C16 C21 C20 -0.6(8) . . . . ?
C17 C18 C19 C20 0.4(9) . . . . ?
C17 C18 C19 C22 178.6(6) . . . . ?
C18 C19 C20 C21 -0.1(9) . . . . ?
C19 C20 C21 C16 0.2(9) . . . . ?
C21 C16 C17 C18 0.9(8) . . . . ?
C22 C19 C20 C21 -178.3(6) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C24 C23 C28 C27 -1.0(10) . . . . ?
C24 C23 S2 C15 101.2(5) . . . . ?
C24 C23 S2 O3 -16.9(6) . . . . ?
C24 C23 S2 O4 -147.4(5) . . . . ?
C24 C25 C26 C27 -0.9(11) . . . . ?
C24 C25 C26 C29 178.4(7) . . . . ?
C25 C26 C27 C28 1.2(10) . . . . ?
C26 C27 C28 C23 -0.3(10) . . . . ?
C28 C23 C24 C25 1.3(10) . . . . ?
C28 C23 S2 C15 -79.6(5) . . . . ?
C28 C23 S2 O3 162.2(5) . . . . ?
C28 C23 S2 O4 31.7(6) . . . . ?
C29 C26 C27 C28 -178.1(7) . . . . ?
S1 C7 C8 C9 -175.9(5) . . . . ?
S1 C7 C15 C16 40.7(6) . . . . ?
S1 C7 C15 S2 -90.4(4) . . . . ?
S2 C15 C16 C17 -150.1(4) . . . . ?
S2 C15 C16 C21 29.7(6) . . . . ?
S2 C23 C24 C25 -179.6(6) . . . . ?
S2 C23 C28 C27 179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
