# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1911367'
loop_
_audit_author_name
_audit_author_address
'Yan Li'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-04-21 deposited with the CCDC.	2021-02-06 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            'C24 H16 O2 S2'
_chemical_formula_weight         400.49

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                   6.4405(5)
_cell_length_b                   10.8836(8)
_cell_length_c                   14.5616(11)
_cell_angle_alpha                98.145(2)
_cell_angle_beta                 91.900(3)
_cell_angle_gamma                91.005(3)
_cell_volume                     1009.60(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9732
_cell_measurement_theta_min      1.891
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   0.921
_exptl_transmission_factor_max   0.973
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.280
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.973
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9732
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3545
_reflns_number_gt                2719
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1741P)²+0.9712P] 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         3545
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2821
_refine_ls_wR_factor_gt          0.2650
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
S1 S -0.0588(3) 0.9126(2) 0.26080(18) 0.0873(9) Uani 0.606(6) 1 d . . P A 1
C17 C -0.0699(11) 1.0487(6) 0.3086(5) 0.095(2) Uani 0.606(6) 1 d . . P A 1
H17A H -0.1816 1.0982 0.2975 0.114 Uiso 0.606(6) 1 calc R U P A 1
C18 C 0.0858(12) 1.0909(5) 0.3655(5) 0.094(2) Uani 0.606(6) 1 d . . P A 1
H18A H 0.0906 1.1724 0.3953 0.113 Uiso 0.606(6) 1 calc R U P A 1
C19 C 0.2635(4) 0.9983(2) 0.38126(18) 0.0714(10) Uani 0.606(6) 1 d . . P A 1
H19A H 0.3861 1.0079 0.4174 0.086 Uiso 0.606(6) 1 calc R U P A 1
S1A S 0.2635(4) 0.9983(2) 0.38126(18) 0.0714(10) Uani 0.394(6) 1 d . . P A 2
C17A C 0.0858(12) 1.0909(5) 0.3655(5) 0.094(2) Uani 0.394(6) 1 d . . P A 2
H17B H 0.0906 1.1724 0.3953 0.113 Uiso 0.394(6) 1 calc R U P A 2
C18A C -0.0699(11) 1.0487(6) 0.3086(5) 0.095(2) Uani 0.394(6) 1 d . . P A 2
H18B H -0.1816 1.0982 0.2975 0.114 Uiso 0.394(6) 1 calc R U P A 2
C19A C -0.0588(3) 0.9126(2) 0.26080(18) 0.0873(9) Uani 0.394(6) 1 d . . P A 2
H19B H -0.1471 0.8655 0.2171 0.105 Uiso 0.394(6) 1 calc R U P A 2
S2 S 0.6047(2) 0.66234(16) 0.38164(10) 0.0815(5) Uani 1 1 d . . . . .
C1 C 0.2581(5) 0.6843(3) 0.2128(2) 0.0053(9) Uani 0.606(6) 1 d . . P . .
C2 C 0.2599(5) 0.7560(3) 0.2972(3) 0.0384(8) Uani 1 1 d . . . . .
C3 C 0.5010(6) 0.5270(4) 0.1397(3) 0.0453(9) Uani 1 1 d . . . . .
H3A H 0.5529 0.5878 0.1073 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5874(7) 0.4109(4) 0.1282(3) 0.0548(11) Uani 1 1 d . . . . .
H4A H 0.6979 0.3946 0.0891 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5097(7) 0.3188(4) 0.1748(3) 0.0541(11) Uani 1 1 d . . . . .
H5A H 0.5704 0.2413 0.1684 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3438(7) 0.3417(4) 0.2302(3) 0.0479(10) Uani 1 1 d . . . . .
H6A H 0.2891 0.2786 0.2596 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2549(6) 0.4594(3) 0.2433(2) 0.0387(8) Uani 1 1 d . . . . .
C8 C 0.3372(5) 0.5548(3) 0.1990(2) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.0674(6) 0.4780(4) 0.2988(3) 0.0500(10) Uani 1 1 d . . . . .
H9A H -0.0073 0.5498 0.2962 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4432(8) 0.9020(4) 0.1400(3) 0.0610(12) Uani 1 1 d . . . . .
H10A H 0.5210 0.8637 0.1823 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2609(6) 0.8327(3) 0.0924(3) 0.0425(9) Uani 1 1 d . . . . .
C12 C 0.1717(7) 0.8714(4) 0.0126(3) 0.0544(11) Uani 1 1 d . . . . .
H12A H 0.2254 0.9415 -0.0090 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0062(8) 0.8072(4) -0.0341(3) 0.0585(12) Uani 1 1 d . . . . .
H13A H -0.0533 0.8344 -0.0865 0.070 Uiso 1 1 calc R U . . .
C14 C -0.0717(7) 0.7027(4) -0.0034(3) 0.0557(11) Uani 1 1 d . . . . .
H14A H -0.1833 0.6589 -0.0354 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0147(6) 0.6621(4) 0.0749(3) 0.0444(9) Uani 1 1 d . . . . .
H15A H -0.0377 0.5901 0.0942 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1784(5) 0.7272(3) 0.1251(2) 0.0349(8) Uani 1 1 d . . . . .
C20 C 0.1594(6) 0.8783(3) 0.3123(3) 0.0460(9) Uani 1 1 d . . . . .
C21 C 0.3634(6) 0.7176(4) 0.3798(3) 0.0446(9) Uani 1 1 d . . . . .
C22 C 0.2699(7) 0.7220(4) 0.4735(2) 0.0542(11) Uani 1 1 d . . . . .
H22A H 0.1368 0.7465 0.4896 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4264(11) 0.6810(6) 0.5325(4) 0.0887(19) Uani 1 1 d . . . . .
H23A H 0.4053 0.6770 0.5949 0.106 Uiso 1 1 calc R U . . .
C24 C 0.6028(11) 0.6490(5) 0.4938(4) 0.0831(18) Uani 1 1 d . . . . .
H24A H 0.7156 0.6216 0.5262 0.100 Uiso 1 1 calc R U . . .
O1 O 0.4970(8) 1.0034(4) 0.1278(3) 0.1014(15) Uani 1 1 d . . . . .
O2 O 0.0061(6) 0.4052(4) 0.3473(3) 0.0818(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C17 1.549(7) . ?
S1 C20 1.645(5) . ?
C17 C18 1.313(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.571(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.648(4) . ?
C19 H19A 0.9300 . ?
S1A C17A 1.571(8) . ?
S1A C20 1.648(4) . ?
C17A C18A 1.313(10) . ?
C17A H17B 0.9300 . ?
C18A C19A 1.549(7) . ?
C18A H18B 0.9300 . ?
C19A C20 1.645(5) . ?
C19A H19B 0.9300 . ?
S2 C24 1.661(6) . ?
S2 C21 1.677(4) . ?
C1 C2 1.358(5) . ?
C1 C8 1.497(5) . ?
C1 C16 1.499(5) . ?
C2 C21 1.472(5) . ?
C2 C20 1.482(5) . ?
C3 C4 1.380(5) . ?
C3 C8 1.396(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.366(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.403(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(5) . ?
C7 C9 1.476(5) . ?
C9 O2 1.204(5) . ?
C9 H9A 0.9300 . ?
C10 O1 1.190(6) . ?
C10 C11 1.482(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.400(6) . ?
C11 C16 1.406(5) . ?
C12 C13 1.370(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9300 . ?
C21 C22 1.504(5) . ?
C22 C23 1.421(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.314(9) . ?
C23 H23A 0.9300 . ?
C24 H24A 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
C17 S1 C20 97.2(3) . . ?
C18 C17 S1 116.9(5) . . ?
C18 C17 H17A 121.6 . . ?
S1 C17 H17A 121.6 . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 H18A 121.3 . . ?
C19 C18 H18A 121.3 . . ?
C18 C19 C20 96.1(3) . . ?
C18 C19 H19A 131.9 . . ?
C20 C19 H19A 131.9 . . ?
C17A S1A C20 96.1(3) . . ?
C18A C17A S1A 117.3(5) . . ?
C18A C17A H17B 121.3 . . ?
S1A C17A H17B 121.3 . . ?
C17A C18A C19A 116.9(5) . . ?
C17A C18A H18B 121.6 . . ?
C19A C18A H18B 121.6 . . ?
C18A C19A C20 97.2(3) . . ?
C18A C19A H19B 131.4 . . ?
C20 C19A H19B 131.4 . . ?
C24 S2 C21 93.5(3) . . ?
C2 C1 C8 122.8(3) . . ?
C2 C1 C16 123.5(3) . . ?
C8 C1 C16 113.8(3) . . ?
C1 C2 C21 122.1(3) . . ?
C1 C2 C20 122.5(3) . . ?
C21 C2 C20 115.4(3) . . ?
C4 C3 C8 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C8 C3 H3A 119.4 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 C9 121.2(3) . . ?
C6 C7 C9 119.0(3) . . ?
C3 C8 C7 118.1(3) . . ?
C3 C8 C1 118.8(3) . . ?
C7 C8 C1 123.1(3) . . ?
O2 C9 C7 123.5(4) . . ?
O2 C9 H9A 118.2 . . ?
C7 C9 H9A 118.2 . . ?
O1 C10 C11 124.5(5) . . ?
O1 C10 H10A 117.7 . . ?
C11 C10 H10A 117.7 . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 C10 119.5(4) . . ?
C16 C11 C10 121.0(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 C1 119.0(3) . . ?
C11 C16 C1 122.4(3) . . ?
C2 C20 S1 125.1(3) . . ?
C2 C20 C19A 125.1(3) . . ?
C2 C20 C19 122.5(3) . . ?
S1 C20 C19 112.4(2) . . ?
C2 C20 S1A 122.5(3) . . ?
C19A C20 S1A 112.4(2) . . ?
C2 C21 C22 125.4(3) . . ?
C2 C21 S2 124.0(3) . . ?
C22 C21 S2 110.7(3) . . ?
C23 C22 C21 106.0(4) . . ?
C23 C22 H22A 127.0 . . ?
C21 C22 H22A 127.0 . . ?
C24 C23 C22 116.2(5) . . ?
C24 C23 H23A 121.9 . . ?
C22 C23 H23A 121.9 . . ?
C23 C24 S2 113.6(4) . . ?
C23 C24 H24A 123.2 . . ?
S2 C24 H24A 123.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24A O2 0.93 2.58 3.478(6) 163.4 2_666
C10 H10A S1 0.93 2.91 3.599(5) 131.6 1_655

_refine_diff_density_max         1.067
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1911369'
loop_
_audit_author_name
_audit_author_address
'Yan Li'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-04-21 deposited with the CCDC.	2021-02-06 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            'C24 H16 O2 S2'
_chemical_formula_weight         400.49

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.5258(6)
_cell_length_b                   21.9137(13)
_cell_length_c                   9.9541(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.602(2)
_cell_angle_gamma                90
_cell_volume                     2027.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24846
_cell_measurement_theta_min      1.859
_cell_measurement_theta_max      28.360

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.973
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24846
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5046
_reflns_number_gt                3654
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1706P)²+0.9598P] 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         5046
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2754
_refine_ls_wR_factor_gt          0.2459
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.21101(10) 0.50093(4) 0.68148(14) 0.0848(4) Uani 1 1 d . . . . .
S2 S 0.80276(16) 0.49616(7) 0.77539(17) 0.0715(6) Uani 0.495(4) 1 d . . P A 1
C22 C 0.65808(16) 0.43761(8) 0.95002(16) 0.0790(6) Uani 0.495(4) 1 d . . P A 1
H22A H 0.5902 0.4238 0.9974 0.095 Uiso 0.495(4) 1 calc R U P A 1
C23 C 0.8269(4) 0.4236(2) 0.9668(4) 0.0826(11) Uani 0.495(4) 1 d . . P A 1
H23A H 0.8765 0.3977 1.0347 0.099 Uiso 0.495(4) 1 calc R U P A 1
C24 C 0.8912(4) 0.45134(18) 0.8782(4) 0.0763(10) Uani 0.495(4) 1 d . . P A 1
H24A H 0.9873 0.4438 0.8784 0.092 Uiso 0.495(4) 1 calc R U P A 1
S2A S 0.65808(16) 0.43761(8) 0.95002(16) 0.0790(6) Uani 0.505(4) 1 d . . P A 2
C22A C 0.80276(16) 0.49616(7) 0.77539(17) 0.0715(6) Uani 0.505(4) 1 d . . P A 2
H22B H 0.8280 0.5215 0.7095 0.086 Uiso 0.505(4) 1 calc R U P A 2
C23A C 0.8912(4) 0.45134(18) 0.8782(4) 0.0763(10) Uani 0.505(4) 1 d . . P A 2
H23B H 0.9873 0.4438 0.8784 0.092 Uiso 0.505(4) 1 calc R U P A 2
C24A C 0.8269(4) 0.4236(2) 0.9668(4) 0.0826(11) Uani 0.505(4) 1 d . . P A 2
H24B H 0.8765 0.3977 1.0347 0.099 Uiso 0.505(4) 1 calc R U P A 2
C1 C 0.5126(2) 0.57896(12) 0.7469(2) 0.0406(5) Uani 1 1 d . . . . .
C2 C 0.5134(2) 0.51730(12) 0.7576(2) 0.0423(5) Uani 1 1 d . . . . .
C3 C 0.3874(3) 0.47763(12) 0.7089(3) 0.0460(6) Uani 1 1 d . . . . .
C4 C 0.3998(3) 0.41139(13) 0.6803(3) 0.0556(7) Uani 1 1 d . . . . .
H4A H 0.4838 0.3887 0.6887 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2509(4) 0.38955(17) 0.6357(4) 0.0765(11) Uani 1 1 d . . . . .
H5A H 0.2296 0.3491 0.6107 0.092 Uiso 1 1 calc R U . . .
C6 C 0.1481(4) 0.43128(19) 0.6332(4) 0.0782(11) Uani 1 1 d . . . . .
H6A H 0.0505 0.4224 0.6071 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6386(2) 0.61792(11) 0.8103(2) 0.0390(5) Uani 1 1 d . . . . .
C8 C 0.6958(3) 0.61797(12) 0.9515(2) 0.0436(5) Uani 1 1 d . . . . .
H8A H 0.6584 0.5919 1.0087 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8085(3) 0.65679(12) 1.0070(3) 0.0463(6) Uani 1 1 d . . . . .
H9A H 0.8443 0.6576 1.1017 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8685(3) 0.69458(11) 0.9222(3) 0.0442(6) Uani 1 1 d . . . . .
C11 C 0.8112(3) 0.69517(12) 0.7822(3) 0.0499(6) Uani 1 1 d . . . . .
H11A H 0.8501 0.7207 0.7251 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6956(3) 0.65769(12) 0.7265(3) 0.0464(6) Uani 1 1 d . . . . .
H12A H 0.6558 0.6591 0.6325 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9901(3) 0.73490(15) 0.9844(3) 0.0592(7) Uani 1 1 d . . . . .
H13A H 1.0183 0.7358 1.0799 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3869(2) 0.61549(11) 0.6711(2) 0.0409(5) Uani 1 1 d . . . . .
C15 C 0.3234(3) 0.65832(12) 0.7400(3) 0.0462(6) Uani 1 1 d . . . . .
H15A H 0.3575 0.6635 0.8342 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2103(3) 0.69354(13) 0.6717(3) 0.0528(6) Uani 1 1 d . . . . .
H16A H 0.1668 0.7217 0.7196 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1616(3) 0.68647(13) 0.5293(3) 0.0525(7) Uani 1 1 d . . . . .
C18 C 0.2260(3) 0.64431(16) 0.4594(3) 0.0578(7) Uani 1 1 d . . . . .
H18A H 0.1942 0.6401 0.3647 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3373(3) 0.60828(15) 0.5289(3) 0.0527(6) Uani 1 1 d . . . . .
H19A H 0.3791 0.5794 0.4815 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6477(3) 0.48476(12) 0.8202(3) 0.0469(6) Uani 1 1 d . . . . .
O1 O 1.0547(3) 0.76647(13) 0.9200(3) 0.0853(8) Uani 1 1 d . . . . .
C20 C 0.0420(4) 0.72472(17) 0.4550(4) 0.0707(10) Uani 0.657(7) 1 d . . P B 1
H20A H 0.0047 0.7551 0.5025 0.085 Uiso 0.657(7) 1 calc R U P B 1
O2 O -0.0086(4) 0.7174(2) 0.3332(5) 0.0897(17) Uani 0.657(7) 1 d . . P B 1
C20A C 0.0420(4) 0.72472(17) 0.4550(4) 0.0707(10) Uani 0.343(7) 1 d . . P B 2
H20B H 0.0207 0.7240 0.3593 0.085 Uiso 0.343(7) 1 calc R U P B 2
O2A O -0.0372(9) 0.7604(4) 0.5188(9) 0.087(3) Uani 0.343(7) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.672(4) . ?
S1 C3 1.720(3) . ?
S2 C24 1.531(5) . ?
S2 C21 1.653(3) . ?
C22 C23 1.609(4) . ?
C22 C21 1.641(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.326(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
S2A C24A 1.609(4) . ?
S2A C21 1.641(3) . ?
C22A C23A 1.531(5) . ?
C22A C21 1.653(3) . ?
C22A H22B 0.9300 . ?
C23A C24A 1.326(6) . ?
C23A H23B 0.9300 . ?
C24A H24B 0.9300 . ?
C1 C2 1.355(4) . ?
C1 C7 1.496(3) . ?
C1 C14 1.500(3) . ?
C2 C3 1.475(3) . ?
C2 C21 1.479(4) . ?
C3 C4 1.489(4) . ?
C4 C5 1.471(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.336(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.392(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.390(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(4) . ?
C10 C13 1.481(3) . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 O1 1.200(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.378(4) . ?
C14 C19 1.400(3) . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.400(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(5) . ?
C17 C20A 1.477(4) . ?
C17 C20 1.477(4) . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 O2 1.214(5) . ?
C20 H20A 0.9300 . ?
C20A O2A 1.339(10) . ?
C20A H20B 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
C6 S1 C3 92.93(17) . . ?
C24 S2 C21 96.7(2) . . ?
C23 C22 C21 95.1(2) . . ?
C23 C22 H22A 132.5 . . ?
C21 C22 H22A 132.5 . . ?
C24 C23 C22 116.1(3) . . ?
C24 C23 H23A 121.9 . . ?
C22 C23 H23A 121.9 . . ?
C23 C24 S2 118.1(3) . . ?
C23 C24 H24A 120.9 . . ?
S2 C24 H24A 120.9 . . ?
C24A S2A C21 95.1(2) . . ?
C23A C22A C21 96.7(2) . . ?
C23A C22A H22B 131.7 . . ?
C21 C22A H22B 131.7 . . ?
C24A C23A C22A 118.1(3) . . ?
C24A C23A H23B 120.9 . . ?
C22A C23A H23B 120.9 . . ?
C23A C24A S2A 116.1(3) . . ?
C23A C24A H24B 121.9 . . ?
S2A C24A H24B 121.9 . . ?
C2 C1 C7 123.1(2) . . ?
C2 C1 C14 124.2(2) . . ?
C7 C1 C14 112.7(2) . . ?
C1 C2 C3 124.9(2) . . ?
C1 C2 C21 120.2(2) . . ?
C3 C2 C21 114.9(2) . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 S1 125.0(2) . . ?
C4 C3 S1 112.00(19) . . ?
C5 C4 C3 105.3(3) . . ?
C5 C4 H4A 127.4 . . ?
C3 C4 H4A 127.4 . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 H5A 122.0 . . ?
C4 C5 H5A 122.0 . . ?
C5 C6 S1 113.8(3) . . ?
C5 C6 H6A 123.1 . . ?
S1 C6 H6A 123.1 . . ?
C8 C7 C12 119.1(2) . . ?
C8 C7 C1 121.9(2) . . ?
C12 C7 C1 119.0(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 C13 121.1(2) . . ?
C9 C10 C13 119.3(2) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
O1 C13 C10 124.5(3) . . ?
O1 C13 H13A 117.7 . . ?
C10 C13 H13A 117.7 . . ?
C15 C14 C19 119.5(2) . . ?
C15 C14 C1 120.1(2) . . ?
C19 C14 C1 120.3(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 C20A 120.5(3) . . ?
C16 C17 C20A 119.5(3) . . ?
C18 C17 C20 120.5(3) . . ?
C16 C17 C20 119.5(3) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C14 119.7(3) . . ?
C18 C19 H19A 120.2 . . ?
C14 C19 H19A 120.2 . . ?
C2 C21 S2A 122.27(19) . . ?
C2 C21 C22 122.27(19) . . ?
C2 C21 S2 123.7(2) . . ?
C22 C21 S2 113.82(18) . . ?
C2 C21 C22A 123.7(2) . . ?
S2A C21 C22A 113.82(18) . . ?
O2 C20 C17 121.3(4) . . ?
O2 C20 H20A 119.3 . . ?
C17 C20 H20A 119.3 . . ?
O2A C20A C17 123.1(4) . . ?
O2A C20A H20B 118.4 . . ?
C17 C20A H20B 118.4 . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.076

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1911368'
loop_
_audit_author_name
_audit_author_address
'Yan Li'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-04-21 deposited with the CCDC.	2021-02-06 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            'C28 H24 O3 S2'
_chemical_formula_weight         472.59

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                   9.5360(14)
_cell_length_b                   9.7981(15)
_cell_length_c                   13.849(3)
_cell_angle_alpha                108.993(5)
_cell_angle_beta                 94.411(6)
_cell_angle_gamma                92.833(5)
_cell_volume                     1216.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12989
_cell_measurement_theta_min      1.563
_cell_measurement_theta_max      28.275

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.246
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12989
_diffrn_reflns_av_unetI/netI     0.3919
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5962
_reflns_number_gt                2088
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1891P)²] 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         5962
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3739
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.3740
_refine_ls_wR_factor_gt          0.2693
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7806(3) 0.2825(2) 0.59048(14) 0.0634(8) Uani 0.635(6) 1 d . . P A 1
C1 C 0.7029(7) 0.1300(6) 0.5124(4) 0.0577(15) Uani 0.635(6) 1 d . . P A 1
H1A H 0.7129 0.0426 0.5242 0.069 Uiso 0.635(6) 1 calc R U P A 1
C1A C 0.6258(6) 0.1377(6) 0.4323(4) 0.0567(15) Uani 0.365(6) 1 d . . P A 2
H1AA H 0.5774 0.0552 0.3853 0.068 Uiso 0.365(6) 1 calc R U P A 2
C2 C 0.6258(6) 0.1377(6) 0.4323(4) 0.0567(15) Uani 0.635(6) 1 d . . P A 1
H2A H 0.5774 0.0552 0.3853 0.068 Uiso 0.635(6) 1 calc R U P A 1
C2A C 0.7029(7) 0.1300(6) 0.5124(4) 0.0577(15) Uani 0.365(6) 1 d . . P A 2
H2AA H 0.7129 0.0426 0.5242 0.069 Uiso 0.365(6) 1 calc R U P A 2
C3 C 0.6165(4) 0.2866(3) 0.4172(2) 0.0667(11) Uani 0.635(6) 1 d . . P A 1
H3A H 0.5694 0.3136 0.3657 0.080 Uiso 0.635(6) 1 calc R U P A 1
C3A C 0.7806(3) 0.2825(2) 0.59048(14) 0.0634(8) Uani 0.365(6) 1 d . . P A 2
H3AA H 0.8393 0.3070 0.6514 0.076 Uiso 0.365(6) 1 calc R U P A 2
C4 C 0.7144(5) 0.3790(5) 0.5190(3) 0.0350(10) Uani 1 1 d . . . . .
C5 C 0.7470(5) 0.5381(5) 0.5461(3) 0.0355(11) Uani 1 1 d . . . . .
C6 C 0.7597(5) 0.5864(5) 0.4552(3) 0.0400(12) Uani 1 1 d . . . . .
C7 C 0.8588(2) 0.5066(2) 0.36302(12) 0.0625(8) Uani 0.305(7) 1 d . . P B 3
H7A H 0.9151 0.4293 0.3525 0.075 Uiso 0.305(7) 1 calc R U P B 3
C7A C 0.6861(4) 0.7146(3) 0.4344(2) 0.0579(12) Uani 0.695(7) 1 d . . P B 4
H7AA H 0.6262 0.7766 0.4744 0.069 Uiso 0.695(7) 1 calc R U P B 4
C8 C 0.8211(8) 0.6137(9) 0.2972(4) 0.073(2) Uani 0.305(7) 1 d . . P B 3
H8A H 0.8581 0.6057 0.2356 0.088 Uiso 0.305(7) 1 calc R U P B 3
C8A C 0.7338(8) 0.7129(8) 0.3385(5) 0.074(2) Uani 0.695(7) 1 d . . P B 4
H8AA H 0.7048 0.7784 0.3067 0.089 Uiso 0.695(7) 1 calc R U P B 4
C9 C 0.7338(8) 0.7129(8) 0.3385(5) 0.074(2) Uani 0.305(7) 1 d . . P B 3
H9A H 0.7048 0.7784 0.3067 0.089 Uiso 0.305(7) 1 calc R U P B 3
C9A C 0.8211(8) 0.6137(9) 0.2972(4) 0.073(2) Uani 0.695(7) 1 d . . P B 4
H9AA H 0.8581 0.6057 0.2356 0.088 Uiso 0.695(7) 1 calc R U P B 4
C10 C 0.7648(5) 0.6326(5) 0.6427(3) 0.0394(11) Uani 1 1 d . . . . .
C11 C 0.8184(5) 0.7870(5) 0.6665(3) 0.0350(10) Uani 1 1 d . . . . .
C12 C 0.9480(6) 0.8245(6) 0.6351(4) 0.0474(13) Uani 1 1 d . . . . .
H12A H 1.0001 0.7527 0.5958 0.057 Uiso 1 1 calc R U . . .
C13 C 0.9972(6) 0.9691(7) 0.6634(4) 0.0558(15) Uani 1 1 d . . . . .
H13A H 1.0816 0.9939 0.6416 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9228(6) 1.0755(6) 0.7229(4) 0.0547(16) Uani 1 1 d . . . . .
H14A H 0.9594 1.1715 0.7438 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7946(6) 1.0418(6) 0.7519(3) 0.0490(13) Uani 1 1 d . . . . .
C16 C 0.7429(6) 0.8960(5) 0.7244(3) 0.0422(12) Uani 1 1 d . . . . .
H16A H 0.6573 0.8727 0.7454 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7136(9) 1.1571(8) 0.8061(6) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.7588 1.2495 0.8342 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7315(5) 0.5952(5) 0.7354(3) 0.0335(10) Uani 1 1 d . . . . .
C19 C 0.8308(5) 0.6340(5) 0.8206(3) 0.0415(12) Uani 1 1 d . . . . .
H19A H 0.9174 0.6807 0.8188 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8012(6) 0.6030(5) 0.9087(3) 0.0457(13) Uani 1 1 d . . . . .
C21 C 0.6680(6) 0.5404(6) 0.9140(3) 0.0537(15) Uani 1 1 d . . . . .
H21A H 0.6472 0.5216 0.9732 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5693(6) 0.5072(7) 0.8320(4) 0.0566(15) Uani 1 1 d . . . . .
H22A H 0.4799 0.4683 0.8359 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6010(6) 0.5310(6) 0.7423(3) 0.0461(13) Uani 1 1 d . . . . .
H23A H 0.5338 0.5035 0.6857 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9086(7) 0.6449(7) 0.9979(4) 0.070(2) Uani 1 1 d . . . . .
H24B H 0.9930 0.6923 0.9922 0.084 Uiso 1 1 calc R U . . .
S1A S 0.6165(4) 0.2866(3) 0.4172(2) 0.0667(11) Uani 0.365(6) 1 d . . P A 2
S2 S 0.6861(4) 0.7146(3) 0.4344(2) 0.0579(12) Uani 0.305(7) 1 d . . P B 3
S2A S 0.8588(2) 0.5066(2) 0.36302(12) 0.0625(8) Uani 0.695(7) 1 d . . P B 4
O1 O 0.5877(8) 1.1411(6) 0.8177(6) 0.125(3) Uani 1 1 d . . . . .
O2 O 0.8956(6) 0.6227(6) 1.0774(3) 0.099(2) Uani 1 1 d . . . . .
O3 O 0.1748(10) 0.8444(12) 0.9600(8) 0.171(3) Uiso 1 1 d . . . . .
C25 C 0.2901(16) 0.7721(16) 0.9085(11) 0.161(5) Uiso 1 1 d . . . . .
H25A H 0.2560 0.6841 0.8531 0.193 Uiso 1 1 calc R U . . .
H25B H 0.3567 0.7482 0.9560 0.193 Uiso 1 1 calc R U . . .
C26 C 0.2872(16) 1.0133(17) 0.8991(12) 0.177(6) Uiso 1 1 d . . . . .
H26A H 0.3529 1.0925 0.9418 0.212 Uiso 1 1 calc R U . . .
H26B H 0.2507 1.0361 0.8393 0.212 Uiso 1 1 calc R U . . .
C27 C 0.1760(17) 0.987(2) 0.9548(13) 0.194(6) Uiso 1 1 d . . . . .
H27A H 0.0865 0.9992 0.9216 0.232 Uiso 1 1 calc R U . . .
H27B H 0.1877 1.0564 1.0237 0.232 Uiso 1 1 calc R U . . .
C28 C 0.3543(18) 0.8787(18) 0.8693(13) 0.183(6) Uiso 1 1 d . . . . .
H28A H 0.4534 0.8976 0.8948 0.220 Uiso 1 1 calc R U . . .
H28B H 0.3482 0.8393 0.7950 0.220 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 C1 1.633(6) . ?
S1 C4 1.687(4) . ?
C1 C2 1.309(7) . ?
C1A C2A 1.309(7) . ?
C1A S1A 1.545(7) . ?
C2 C3 1.545(7) . ?
C2A C3A 1.633(6) . ?
C3 C4 1.601(5) . ?
C3A C4 1.687(4) . ?
C4 C5 1.490(6) . ?
C4 S1A 1.601(5) . ?
C5 C10 1.349(6) . ?
C5 C6 1.492(5) . ?
C6 S2 1.564(6) . ?
C6 C7A 1.564(6) . ?
C6 S2A 1.656(6) . ?
C6 C7 1.656(6) . ?
C7 C8 1.633(7) . ?
C7A C8A 1.432(7) . ?
C8 C9 1.326(11) . ?
C8A C9A 1.326(11) . ?
C9 S2 1.432(7) . ?
C9A S2A 1.633(7) . ?
C10 C11 1.494(6) . ?
C10 C18 1.496(5) . ?
C11 C16 1.382(7) . ?
C11 C12 1.411(7) . ?
C12 C13 1.388(8) . ?
C13 C14 1.368(9) . ?
C14 C15 1.374(8) . ?
C15 C16 1.406(7) . ?
C15 C17 1.435(10) . ?
C17 O1 1.232(9) . ?
C18 C23 1.390(6) . ?
C18 C19 1.391(5) . ?
C19 C20 1.396(5) . ?
C20 C21 1.401(7) . ?
C20 C24 1.475(6) . ?
C21 C22 1.359(7) . ?
C22 C23 1.389(6) . ?
C24 O2 1.204(5) . ?
O3 C27 1.420(17) . ?
O3 C25 1.446(16) . ?
C25 C28 1.455(15) . ?
C26 C27 1.420(17) . ?
C26 C28 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 93.0(3) . . ?
C2 C1 S1 116.1(5) . . ?
C2A C1A S1A 118.8(5) . . ?
C1 C2 C3 118.8(5) . . ?
C1A C2A C3A 116.1(5) . . ?
C2 C3 C4 96.9(3) . . ?
C2A C3A C4 93.0(3) . . ?
C5 C4 S1A 121.9(3) . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 C3A 123.0(3) . . ?
S1A C4 C3A 115.1(3) . . ?
C5 C4 S1 123.0(3) . . ?
C3 C4 S1 115.1(3) . . ?
C10 C5 C4 124.6(3) . . ?
C10 C5 C6 121.8(4) . . ?
C4 C5 C6 113.7(3) . . ?
C5 C6 S2 126.0(4) . . ?
C5 C6 C7A 126.0(4) . . ?
C5 C6 S2A 122.1(4) . . ?
C7A C6 S2A 111.8(3) . . ?
C5 C6 C7 122.1(4) . . ?
S2 C6 C7 111.8(3) . . ?
C8 C7 C6 93.7(3) . . ?
C8A C7A C6 102.7(4) . . ?
C9 C8 C7 114.8(4) . . ?
C9A C8A C7A 116.9(5) . . ?
C8 C9 S2 116.9(5) . . ?
C8A C9A S2A 114.8(4) . . ?
C5 C10 C11 122.2(3) . . ?
C5 C10 C18 124.1(4) . . ?
C11 C10 C18 113.6(4) . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 C10 119.5(4) . . ?
C12 C11 C10 121.6(5) . . ?
C13 C12 C11 119.6(5) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 120.6(5) . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 C17 119.0(5) . . ?
C16 C15 C17 121.4(5) . . ?
C11 C16 C15 120.5(5) . . ?
O1 C17 C15 124.1(6) . . ?
C23 C18 C19 118.3(4) . . ?
C23 C18 C10 122.4(4) . . ?
C19 C18 C10 119.2(4) . . ?
C18 C19 C20 120.3(4) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 C24 119.2(5) . . ?
C21 C20 C24 120.7(4) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 120.5(5) . . ?
C22 C23 C18 121.2(4) . . ?
O2 C24 C20 125.1(6) . . ?
C1A S1A C4 96.9(3) . . ?
C9 S2 C6 102.7(4) . . ?
C9A S2A C6 93.7(3) . . ?
C27 O3 C25 109.5(11) . . ?
O3 C25 C28 103.2(13) . . ?
C27 C26 C28 103.8(15) . . ?
C26 C27 O3 110.9(15) . . ?
C26 C28 C25 112.4(16) . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.156

