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

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

data_d8v22533
_database_code_depnum_ccdc_archive 'CCDC 2222581'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 N O2 S2'
_chemical_formula_weight         473.62

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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   12.067(2)
_cell_length_b                   10.6363(17)
_cell_length_c                   37.466(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4808.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6308
_cell_measurement_theta_min      5.228
_cell_measurement_theta_max      50.596

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3890
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_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            18257
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             4044
_reflns_number_gt                2451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Data were apparently pre-merged, so _diffrn_reflns_number 
 etc. will have to be added later. 
  
 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-2013 (Sheldrick, 2013)'
_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)+(0.1187P)²+1.8050P] 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         4044
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2373
_refine_ls_wR_factor_gt          0.2101
_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 0.76007(11) 0.20230(13) 0.68756(3) 0.0649(4) Uani 1 1 d . . . . .
S2 S 0.47399(12) 0.57643(12) 0.59985(3) 0.0650(4) Uani 1 1 d . . . . .
O1 O 0.3885(3) 0.6314(3) 0.62105(8) 0.0780(11) Uani 1 1 d . . . . .
O2 O 0.5392(3) 0.6525(3) 0.57667(8) 0.0801(11) Uani 1 1 d . . . . .
N1 N 0.5581(3) 0.5099(4) 0.62755(8) 0.0596(10) Uani 1 1 d . . . . .
C1 C 0.6659(4) 0.4582(5) 0.61543(11) 0.0588(12) Uani 1 1 d . . . . .
H1A H 0.7266 0.5114 0.6232 0.071 Uiso 1 1 calc R U . . .
H1B H 0.6680 0.4516 0.5896 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6736(4) 0.3291(4) 0.63256(10) 0.0530(11) Uani 1 1 d . . . . .
C3 C 0.6014(4) 0.3438(4) 0.66526(10) 0.0553(11) Uani 1 1 d . . . . .
C4 C 0.5105(4) 0.4359(5) 0.65785(11) 0.0642(13) Uani 1 1 d . . . . .
H4A H 0.4961 0.4889 0.6784 0.077 Uiso 1 1 calc R U . . .
H4B H 0.4426 0.3936 0.6509 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7877(4) 0.2967(5) 0.64784(10) 0.0626(12) Uani 1 1 d . . . . .
H5A H 0.8279 0.3725 0.6541 0.075 Uiso 1 1 calc R U . . .
H5B H 0.8309 0.2493 0.6307 0.075 Uiso 1 1 calc R U . . .
C6 C 0.6336(4) 0.2837(4) 0.69414(10) 0.0565(12) Uani 1 1 d . . . . .
C7 C 0.5747(4) 0.2713(4) 0.72908(10) 0.0550(11) Uani 1 1 d . . . . .
C8 C 0.5195(5) 0.1446(5) 0.73493(13) 0.0742(15) Uani 1 1 d . . . . .
H8A H 0.5271 0.0819 0.7163 0.089 Uiso 1 1 calc R U . . .
H8B H 0.5185 0.1112 0.7590 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4502(5) 0.2554(6) 0.72737(12) 0.0761(16) Uani 1 1 d . . . . .
H9A H 0.4066 0.2897 0.7468 0.091 Uiso 1 1 calc R U . . .
H9B H 0.4152 0.2604 0.7041 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6231(4) 0.3420(4) 0.75990(10) 0.0553(11) Uani 1 1 d . . . . .
C11 C 0.5932(5) 0.3153(5) 0.79511(12) 0.0772(16) Uani 1 1 d . . . . .
H11 H 0.5446 0.2495 0.7999 0.093 Uiso 1 1 calc R U . . .
C12 C 0.6350(6) 0.3856(6) 0.82281(12) 0.0867(18) Uani 1 1 d . . . . .
H12 H 0.6145 0.3663 0.8461 0.104 Uiso 1 1 calc R U . . .
C13 C 0.7055(5) 0.4828(6) 0.81678(13) 0.0757(15) Uani 1 1 d . . . . .
H13 H 0.7336 0.5297 0.8357 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7345(5) 0.5104(6) 0.78251(13) 0.0730(14) Uani 1 1 d . . . . .
H14 H 0.7815 0.5779 0.7781 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6955(4) 0.4407(5) 0.75445(11) 0.0640(13) Uani 1 1 d . . . . .
H15 H 0.7182 0.4601 0.7314 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6306(4) 0.2246(4) 0.60770(10) 0.0568(12) Uani 1 1 d . . . . .
C17 C 0.5456(5) 0.1469(5) 0.61624(12) 0.0750(15) Uani 1 1 d . . . . .
H17 H 0.5091 0.1572 0.6379 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5126(6) 0.0524(6) 0.59319(16) 0.098(2) Uani 1 1 d . . . . .
H18 H 0.4540 0.0003 0.5996 0.117 Uiso 1 1 calc R U . . .
C19 C 0.5640(6) 0.0341(6) 0.56124(14) 0.0917(19) Uani 1 1 d . . . . .
H19 H 0.5410 -0.0295 0.5459 0.110 Uiso 1 1 calc R U . . .
C20 C 0.6511(6) 0.1120(6) 0.55216(12) 0.0826(17) Uani 1 1 d . . . . .
H20 H 0.6874 0.1008 0.5305 0.099 Uiso 1 1 calc R U . . .
C21 C 0.6844(5) 0.2065(5) 0.57508(10) 0.0677(14) Uani 1 1 d . . . . .
H21 H 0.7432 0.2584 0.5687 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4130(4) 0.4591(5) 0.57355(10) 0.0593(12) Uani 1 1 d . . . . .
C23 C 0.4645(4) 0.4191(5) 0.54255(11) 0.0678(13) Uani 1 1 d . . . . .
H23 H 0.5301 0.4565 0.5350 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4172(5) 0.3228(5) 0.52302(12) 0.0756(15) Uani 1 1 d . . . . .
H24 H 0.4501 0.2978 0.5017 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3234(5) 0.2636(5) 0.53426(12) 0.0776(16) Uani 1 1 d . . . . .
C26 C 0.2721(6) 0.3044(6) 0.56520(12) 0.0871(19) Uani 1 1 d . . . . .
H26 H 0.2072 0.2659 0.5729 0.105 Uiso 1 1 calc R U . . .
C27 C 0.3170(5) 0.4022(6) 0.58463(12) 0.0791(16) Uani 1 1 d . . . . .
H27 H 0.2820 0.4297 0.6053 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2748(7) 0.1523(7) 0.51390(15) 0.114(3) Uani 1 1 d . . . . .
H28A H 0.3023 0.1527 0.4899 0.171 Uiso 1 1 calc R U . . .
H28B H 0.1954 0.1589 0.5136 0.171 Uiso 1 1 calc R U . . .
H28C H 0.2960 0.0754 0.5254 0.171 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 C6 1.772(5) . ?
S1 C5 1.826(4) . ?
S2 O2 1.424(4) . ?
S2 O1 1.428(4) . ?
S2 N1 1.615(4) . ?
S2 C22 1.752(5) . ?
N1 C1 1.483(6) . ?
N1 C4 1.496(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.511(6) . ?
C2 C5 1.531(6) . ?
C2 C16 1.540(6) . ?
C3 C6 1.316(6) . ?
C3 C4 1.496(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.495(6) . ?
C7 C10 1.497(6) . ?
C7 C9 1.513(7) . ?
C7 C8 1.518(7) . ?
C8 C9 1.473(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.382(7) . ?
C10 C11 1.397(6) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.355(7) . ?
C16 C21 1.398(6) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.371(7) . ?
C22 C23 1.384(6) . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(7) . ?
C25 C28 1.526(8) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 C5 90.1(2) . . ?
O2 S2 O1 120.4(2) . . ?
O2 S2 N1 107.1(2) . . ?
O1 S2 N1 106.03(19) . . ?
O2 S2 C22 107.1(2) . . ?
O1 S2 C22 107.5(2) . . ?
N1 S2 C22 108.2(2) . . ?
C1 N1 C4 112.0(4) . . ?
C1 N1 S2 121.1(3) . . ?
C4 N1 S2 118.5(3) . . ?
N1 C1 C2 105.0(4) . . ?
N1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C3 C2 C1 102.3(3) . . ?
C3 C2 C5 103.8(3) . . ?
C1 C2 C5 114.6(4) . . ?
C3 C2 C16 111.8(4) . . ?
C1 C2 C16 112.1(3) . . ?
C5 C2 C16 111.5(4) . . ?
C6 C3 C4 133.4(4) . . ?
C6 C3 C2 116.5(4) . . ?
C4 C3 C2 109.9(3) . . ?
C3 C4 N1 101.7(4) . . ?
C3 C4 H4A 111.4 . . ?
N1 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
N1 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
C2 C5 S1 105.3(3) . . ?
C2 C5 H5A 110.7 . . ?
S1 C5 H5A 110.7 . . ?
C2 C5 H5B 110.7 . . ?
S1 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C3 C6 C7 128.5(4) . . ?
C3 C6 S1 112.2(3) . . ?
C7 C6 S1 119.2(3) . . ?
C6 C7 C10 116.4(4) . . ?
C6 C7 C9 116.4(4) . . ?
C10 C7 C9 118.4(4) . . ?
C6 C7 C8 114.4(4) . . ?
C10 C7 C8 120.4(4) . . ?
C9 C7 C8 58.1(3) . . ?
C9 C8 C7 60.7(4) . . ?
C9 C8 H8A 117.7 . . ?
C7 C8 H8A 117.7 . . ?
C9 C8 H8B 117.7 . . ?
C7 C8 H8B 117.7 . . ?
H8A C8 H8B 114.8 . . ?
C8 C9 C7 61.1(4) . . ?
C8 C9 H9A 117.7 . . ?
C7 C9 H9A 117.7 . . ?
C8 C9 H9B 117.7 . . ?
C7 C9 H9B 117.7 . . ?
H9A C9 H9B 114.8 . . ?
C15 C10 C11 117.2(4) . . ?
C15 C10 C7 121.0(4) . . ?
C11 C10 C7 121.7(5) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 C16 C21 118.3(4) . . ?
C17 C16 C2 123.5(4) . . ?
C21 C16 C2 118.1(4) . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 119.9(5) . . ?
C27 C22 S2 119.9(4) . . ?
C23 C22 S2 120.1(4) . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 121.5(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 C28 121.6(5) . . ?
C26 C25 C28 119.3(6) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C22 C27 C26 120.3(5) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
O2 S2 N1 C1 -41.6(4) . . . . ?
O1 S2 N1 C1 -171.3(4) . . . . ?
C22 S2 N1 C1 73.6(4) . . . . ?
O2 S2 N1 C4 172.9(3) . . . . ?
O1 S2 N1 C4 43.2(4) . . . . ?
C22 S2 N1 C4 -71.9(4) . . . . ?
C4 N1 C1 C2 13.8(5) . . . . ?
S2 N1 C1 C2 -133.8(3) . . . . ?
N1 C1 C2 C3 -26.1(4) . . . . ?
N1 C1 C2 C5 -137.7(4) . . . . ?
N1 C1 C2 C16 93.8(4) . . . . ?
C1 C2 C3 C6 -144.3(4) . . . . ?
C5 C2 C3 C6 -24.8(6) . . . . ?
C16 C2 C3 C6 95.6(5) . . . . ?
C1 C2 C3 C4 31.0(5) . . . . ?
C5 C2 C3 C4 150.5(4) . . . . ?
C16 C2 C3 C4 -89.2(4) . . . . ?
C6 C3 C4 N1 151.7(5) . . . . ?
C2 C3 C4 N1 -22.4(5) . . . . ?
C1 N1 C4 C3 4.9(5) . . . . ?
S2 N1 C4 C3 153.4(3) . . . . ?
C3 C2 C5 S1 34.5(4) . . . . ?
C1 C2 C5 S1 145.2(3) . . . . ?
C16 C2 C5 S1 -86.0(4) . . . . ?
C6 S1 C5 C2 -30.2(3) . . . . ?
C4 C3 C6 C7 12.1(9) . . . . ?
C2 C3 C6 C7 -174.1(4) . . . . ?
C4 C3 C6 S1 -171.8(4) . . . . ?
C2 C3 C6 S1 2.0(5) . . . . ?
C5 S1 C6 C3 17.2(4) . . . . ?
C5 S1 C6 C7 -166.3(4) . . . . ?
C3 C6 C7 C10 -109.0(6) . . . . ?
S1 C6 C7 C10 75.1(5) . . . . ?
C3 C6 C7 C9 38.2(7) . . . . ?
S1 C6 C7 C9 -137.6(4) . . . . ?
C3 C6 C7 C8 103.3(6) . . . . ?
S1 C6 C7 C8 -72.6(5) . . . . ?
C6 C7 C8 C9 -107.1(4) . . . . ?
C10 C7 C8 C9 106.6(5) . . . . ?
C6 C7 C9 C8 103.5(5) . . . . ?
C10 C7 C9 C8 -109.9(5) . . . . ?
C6 C7 C10 C15 18.8(6) . . . . ?
C9 C7 C10 C15 -127.8(5) . . . . ?
C8 C7 C10 C15 164.5(5) . . . . ?
C6 C7 C10 C11 -164.3(5) . . . . ?
C9 C7 C10 C11 49.1(6) . . . . ?
C8 C7 C10 C11 -18.7(7) . . . . ?
C15 C10 C11 C12 0.1(8) . . . . ?
C7 C10 C11 C12 -176.9(5) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C12 C13 C14 C15 -1.3(9) . . . . ?
C13 C14 C15 C10 1.8(8) . . . . ?
C11 C10 C15 C14 -1.1(8) . . . . ?
C7 C10 C15 C14 175.9(5) . . . . ?
C3 C2 C16 C17 -6.7(6) . . . . ?
C1 C2 C16 C17 -121.0(5) . . . . ?
C5 C2 C16 C17 109.0(5) . . . . ?
C3 C2 C16 C21 175.4(4) . . . . ?
C1 C2 C16 C21 61.1(6) . . . . ?
C5 C2 C16 C21 -68.9(5) . . . . ?
C21 C16 C17 C18 -0.4(8) . . . . ?
C2 C16 C17 C18 -178.2(5) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C18 C19 C20 C21 -0.2(10) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C17 C16 C21 C20 0.4(7) . . . . ?
C2 C16 C21 C20 178.3(4) . . . . ?
O2 S2 C22 C27 -155.8(4) . . . . ?
O1 S2 C22 C27 -25.0(5) . . . . ?
N1 S2 C22 C27 89.1(5) . . . . ?
O2 S2 C22 C23 27.5(5) . . . . ?
O1 S2 C22 C23 158.3(4) . . . . ?
N1 S2 C22 C23 -87.6(4) . . . . ?
C27 C22 C23 C24 0.6(8) . . . . ?
S2 C22 C23 C24 177.3(4) . . . . ?
C22 C23 C24 C25 -2.3(8) . . . . ?
C23 C24 C25 C26 2.6(9) . . . . ?
C23 C24 C25 C28 -176.4(5) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C28 C25 C26 C27 177.8(6) . . . . ?
C23 C22 C27 C26 0.7(8) . . . . ?
S2 C22 C27 C26 -176.0(4) . . . . ?
C25 C26 C27 C22 -0.4(9) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4



