# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_zz-1_1107-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2401953'
loop_
_audit_author_name
_audit_author_address
'Zhao zheng'
;Northwest Normal University
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 O3 S2'
_chemical_formula_weight         484.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   9.6399(2)
_cell_length_b                   18.0438(3)
_cell_length_c                   14.1965(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.054(2)
_cell_angle_gamma                90
_cell_volume                     2431.42(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.217
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14634
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.000
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4291
_reflns_number_gt                3682
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+1.9079P] 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         4291
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.80314(6) 0.64218(3) 0.73656(4) 0.02747(16) Uani 1 1 d . . . . .
S2 S 0.56252(6) 0.44593(3) 0.83057(4) 0.03255(17) Uani 1 1 d . . . . .
O1 O 0.91115(16) 0.65102(9) 0.67917(12) 0.0314(4) Uani 1 1 d . . . . .
O2 O 0.83578(18) 0.49478(9) 0.61107(13) 0.0370(4) Uani 1 1 d . . . . .
O3 O 0.8442(2) 0.62196(10) 0.83517(13) 0.0397(4) Uani 1 1 d . . . . .
C1 C 0.4220(2) 0.36489(12) 0.67366(16) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.8521(3) 0.41982(14) 0.47253(18) 0.0344(6) Uani 1 1 d . . . . .
H2 H 0.932671 0.445571 0.459527 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7962(3) 0.35978(14) 0.41777(19) 0.0372(6) Uani 1 1 d . . . . .
H3 H 0.840024 0.343335 0.366563 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6649(2) 0.40568(12) 0.56733(17) 0.0277(5) Uani 1 1 d . . . . .
C5 C 0.6464(3) 0.74630(15) 0.8082(2) 0.0392(6) Uani 1 1 d . . . . .
H5 H 0.665870 0.719357 0.866503 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7853(2) 0.44031(12) 0.54671(18) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.5913(3) 0.82527(15) 0.6378(2) 0.0490(7) Uani 1 1 d . . . . .
H7 H 0.572833 0.852770 0.579897 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6344(2) 0.43807(12) 0.65610(17) 0.0283(5) Uani 1 1 d . . . . .
C9 C 0.4206(3) 0.29482(13) 0.71383(18) 0.0335(5) Uani 1 1 d . . . . .
H9 H 0.486932 0.282519 0.769316 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2178(3) 0.33099(14) 0.55765(17) 0.0323(5) Uani 1 1 d . . . . .
H10 H 0.146455 0.344334 0.505450 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6760(3) 0.76311(14) 0.64424(19) 0.0375(6) Uani 1 1 d . . . . .
H11 H 0.716101 0.747453 0.591015 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6793(2) 0.57464(12) 0.68066(18) 0.0301(5) Uani 1 1 d . . . . .
H12A H 0.597380 0.573204 0.714067 0.036 Uiso 1 1 calc R U . . .
H12B H 0.644981 0.589218 0.613401 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1184(3) 0.20084(16) 0.5501(2) 0.0477(7) Uani 1 1 d . . . . .
H13A H 0.038483 0.224550 0.508994 0.072 Uiso 1 1 calc R U . . .
H13B H 0.084404 0.172810 0.600694 0.072 Uiso 1 1 calc R U . . .
H13C H 0.165632 0.167110 0.511807 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6102(3) 0.34549(13) 0.51052(17) 0.0320(5) Uani 1 1 d . . . . .
H14 H 0.528531 0.320334 0.522581 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6769(3) 0.32320(14) 0.43657(19) 0.0373(6) Uani 1 1 d . . . . .
H15 H 0.640613 0.282224 0.397943 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7015(2) 0.72389(12) 0.72941(17) 0.0288(5) Uani 1 1 d . . . . .
C17 C 0.3541(3) 0.45002(14) 0.93741(18) 0.0362(6) Uani 1 1 d . . . . .
H17 H 0.416868 0.421324 0.982102 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3187(3) 0.38329(13) 0.59664(17) 0.0310(5) Uani 1 1 d . . . . .
H18 H 0.316293 0.431717 0.570161 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1686(3) 0.53059(13) 0.80584(19) 0.0346(5) Uani 1 1 d . . . . .
H19 H 0.103708 0.557142 0.759988 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3907(2) 0.46921(12) 0.85057(17) 0.0292(5) Uani 1 1 d . . . . .
C21 C 0.2254(3) 0.47275(16) 0.95933(19) 0.0407(6) Uani 1 1 d . . . . .
H21 H 0.201036 0.460301 1.019381 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7454(2) 0.49784(12) 0.68305(18) 0.0298(5) Uani 1 1 d . . . . .
H22 H 0.801587 0.487642 0.747874 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3229(3) 0.24301(14) 0.67314(19) 0.0386(6) Uani 1 1 d . . . . .
H23 H 0.325621 0.194631 0.699793 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2213(3) 0.25959(13) 0.59478(18) 0.0329(5) Uani 1 1 d . . . . .
C25 C 0.5336(3) 0.84738(15) 0.7156(3) 0.0495(8) Uani 1 1 d . . . . .
H25 H 0.473711 0.889544 0.710498 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2978(3) 0.50944(12) 0.78412(17) 0.0315(5) Uani 1 1 d . . . . .
H26 H 0.322370 0.522389 0.724285 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5619(3) 0.80893(16) 0.8004(2) 0.0495(8) Uani 1 1 d . . . . .
H27 H 0.523467 0.825399 0.854005 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5375(2) 0.41770(12) 0.70917(17) 0.0274(5) Uani 1 1 d . . . . .
C29 C 0.1335(3) 0.51331(14) 0.89379(19) 0.0381(6) Uani 1 1 d . . . . .
H29 H 0.046130 0.529407 0.908906 0.046 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 O3 1.4339(18) . ?
S1 O1 1.4386(17) . ?
S1 C16 1.763(2) . ?
S1 C12 1.791(2) . ?
S2 C28 1.773(2) . ?
S2 C20 1.779(2) . ?
O2 C6 1.372(3) . ?
O2 C22 1.455(3) . ?
C1 C18 1.385(3) . ?
C1 C9 1.388(3) . ?
C1 C28 1.485(3) . ?
C2 C6 1.378(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C15 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.393(3) . ?
C4 C14 1.400(3) . ?
C4 C8 1.465(3) . ?
C5 C16 1.380(3) . ?
C5 C27 1.386(4) . ?
C5 H5 0.9500 . ?
C7 C25 1.379(4) . ?
C7 C11 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C28 1.350(3) . ?
C8 C22 1.521(3) . ?
C9 C23 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C24 1.390(4) . ?
C10 C18 1.398(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C22 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C24 1.513(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C20 1.384(3) . ?
C17 C21 1.392(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C29 1.385(4) . ?
C19 C26 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C26 1.387(3) . ?
C21 C29 1.378(4) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C25 C27 1.376(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O1 118.51(11) . . ?
O3 S1 C16 108.96(11) . . ?
O1 S1 C16 108.93(10) . . ?
O3 S1 C12 107.97(11) . . ?
O1 S1 C12 108.47(10) . . ?
C16 S1 C12 102.88(11) . . ?
C28 S2 C20 104.50(11) . . ?
C6 O2 C22 107.97(17) . . ?
C18 C1 C9 119.0(2) . . ?
C18 C1 C28 120.5(2) . . ?
C9 C1 C28 120.4(2) . . ?
C6 C2 C3 116.7(2) . . ?
C6 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C2 C3 C15 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C15 C3 H3 119.4 . . ?
C6 C4 C14 118.1(2) . . ?
C6 C4 C8 107.5(2) . . ?
C14 C4 C8 133.9(2) . . ?
C16 C5 C27 118.6(3) . . ?
C16 C5 H5 120.7 . . ?
C27 C5 H5 120.7 . . ?
O2 C6 C2 122.8(2) . . ?
O2 C6 C4 113.2(2) . . ?
C2 C6 C4 123.9(2) . . ?
C25 C7 C11 119.9(3) . . ?
C25 C7 H7 120.1 . . ?
C11 C7 H7 120.1 . . ?
C28 C8 C4 129.4(2) . . ?
C28 C8 C22 125.3(2) . . ?
C4 C8 C22 105.14(19) . . ?
C23 C9 C1 120.0(2) . . ?
C23 C9 H9 120.0 . . ?
C1 C9 H9 120.0 . . ?
C24 C10 C18 120.4(2) . . ?
C24 C10 H10 119.8 . . ?
C18 C10 H10 119.8 . . ?
C7 C11 C16 119.1(2) . . ?
C7 C11 H11 120.5 . . ?
C16 C11 H11 120.5 . . ?
C22 C12 S1 111.42(16) . . ?
C22 C12 H12A 109.3 . . ?
S1 C12 H12A 109.3 . . ?
C22 C12 H12B 109.3 . . ?
S1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C24 C13 H13A 109.5 . . ?
C24 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C24 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C4 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C4 C14 H14 120.5 . . ?
C14 C15 C3 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C3 C15 H15 119.4 . . ?
C5 C16 C11 121.5(2) . . ?
C5 C16 S1 119.2(2) . . ?
C11 C16 S1 119.33(18) . . ?
C20 C17 C21 120.1(2) . . ?
C20 C17 H17 120.0 . . ?
C21 C17 H17 120.0 . . ?
C1 C18 C10 120.4(2) . . ?
C1 C18 H18 119.8 . . ?
C10 C18 H18 119.8 . . ?
C29 C19 C26 120.6(2) . . ?
C29 C19 H19 119.7 . . ?
C26 C19 H19 119.7 . . ?
C17 C20 C26 120.1(2) . . ?
C17 C20 S2 118.18(19) . . ?
C26 C20 S2 121.59(18) . . ?
C29 C21 C17 119.9(2) . . ?
C29 C21 H21 120.0 . . ?
C17 C21 H21 120.0 . . ?
O2 C22 C8 106.13(18) . . ?
O2 C22 C12 108.57(19) . . ?
C8 C22 C12 111.48(19) . . ?
O2 C22 H22 110.2 . . ?
C8 C22 H22 110.2 . . ?
C12 C22 H22 110.2 . . ?
C9 C23 C24 121.8(2) . . ?
C9 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C10 118.2(2) . . ?
C23 C24 C13 120.4(2) . . ?
C10 C24 C13 121.3(2) . . ?
C27 C25 C7 120.6(3) . . ?
C27 C25 H25 119.7 . . ?
C7 C25 H25 119.7 . . ?
C20 C26 C19 119.4(2) . . ?
C20 C26 H26 120.3 . . ?
C19 C26 H26 120.3 . . ?
C25 C27 C5 120.3(3) . . ?
C25 C27 H27 119.8 . . ?
C5 C27 H27 119.8 . . ?
C8 C28 C1 122.4(2) . . ?
C8 C28 S2 118.32(18) . . ?
C1 C28 S2 118.77(16) . . ?
C21 C29 C19 119.9(2) . . ?
C21 C29 H29 120.1 . . ?
C19 C29 H29 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
C6 C2 C3 C15 1.0(4) . . . . ?
C22 O2 C6 C2 -175.8(2) . . . . ?
C22 O2 C6 C4 0.9(3) . . . . ?
C3 C2 C6 O2 174.7(2) . . . . ?
C3 C2 C6 C4 -1.7(4) . . . . ?
C14 C4 C6 O2 -175.3(2) . . . . ?
C8 C4 C6 O2 -2.3(3) . . . . ?
C14 C4 C6 C2 1.4(4) . . . . ?
C8 C4 C6 C2 174.4(2) . . . . ?
C6 C4 C8 C28 -172.8(2) . . . . ?
C14 C4 C8 C28 -1.2(4) . . . . ?
C6 C4 C8 C22 2.5(2) . . . . ?
C14 C4 C8 C22 174.1(3) . . . . ?
C18 C1 C9 C23 4.3(3) . . . . ?
C28 C1 C9 C23 -172.2(2) . . . . ?
C25 C7 C11 C16 0.0(4) . . . . ?
O3 S1 C12 C22 -62.50(19) . . . . ?
O1 S1 C12 C22 67.10(19) . . . . ?
C16 S1 C12 C22 -177.62(17) . . . . ?
C6 C4 C14 C15 -0.3(4) . . . . ?
C8 C4 C14 C15 -171.1(3) . . . . ?
C4 C14 C15 C3 -0.3(4) . . . . ?
C2 C3 C15 C14 0.0(4) . . . . ?
C27 C5 C16 C11 1.0(4) . . . . ?
C27 C5 C16 S1 -177.40(19) . . . . ?
C7 C11 C16 C5 -1.1(4) . . . . ?
C7 C11 C16 S1 177.2(2) . . . . ?
O3 S1 C16 C5 -15.7(2) . . . . ?
O1 S1 C16 C5 -146.36(19) . . . . ?
C12 S1 C16 C5 98.7(2) . . . . ?
O3 S1 C16 C11 165.87(19) . . . . ?
O1 S1 C16 C11 35.2(2) . . . . ?
C12 S1 C16 C11 -79.7(2) . . . . ?
C9 C1 C18 C10 -2.5(3) . . . . ?
C28 C1 C18 C10 174.0(2) . . . . ?
C24 C10 C18 C1 -1.0(3) . . . . ?
C21 C17 C20 C26 -1.7(4) . . . . ?
C21 C17 C20 S2 174.5(2) . . . . ?
C28 S2 C20 C17 140.98(19) . . . . ?
C28 S2 C20 C26 -42.9(2) . . . . ?
C20 C17 C21 C29 1.1(4) . . . . ?
C6 O2 C22 C8 0.7(2) . . . . ?
C6 O2 C22 C12 -119.2(2) . . . . ?
C28 C8 C22 O2 173.5(2) . . . . ?
C4 C8 C22 O2 -2.0(2) . . . . ?
C28 C8 C22 C12 -68.4(3) . . . . ?
C4 C8 C22 C12 116.0(2) . . . . ?
S1 C12 C22 O2 -76.0(2) . . . . ?
S1 C12 C22 C8 167.45(16) . . . . ?
C1 C9 C23 C24 -2.6(4) . . . . ?
C9 C23 C24 C10 -0.9(4) . . . . ?
C9 C23 C24 C13 178.2(2) . . . . ?
C18 C10 C24 C23 2.6(3) . . . . ?
C18 C10 C24 C13 -176.4(2) . . . . ?
C11 C7 C25 C27 1.4(4) . . . . ?
C17 C20 C26 C19 0.4(4) . . . . ?
S2 C20 C26 C19 -175.61(18) . . . . ?
C29 C19 C26 C20 1.5(4) . . . . ?
C7 C25 C27 C5 -1.5(4) . . . . ?
C16 C5 C27 C25 0.4(4) . . . . ?
C4 C8 C28 C1 -12.6(4) . . . . ?
C22 C8 C28 C1 173.0(2) . . . . ?
C4 C8 C28 S2 159.2(2) . . . . ?
C22 C8 C28 S2 -15.2(3) . . . . ?
C18 C1 C28 C8 -65.2(3) . . . . ?
C9 C1 C28 C8 111.2(3) . . . . ?
C18 C1 C28 S2 123.0(2) . . . . ?
C9 C1 C28 S2 -60.6(3) . . . . ?
C20 S2 C28 C8 140.80(19) . . . . ?
C20 S2 C28 C1 -47.0(2) . . . . ?
C17 C21 C29 C19 0.8(4) . . . . ?
C26 C19 C29 C21 -2.1(4) . . . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.056



