# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_220505i_0m
_database_code_depnum_ccdc_archive 'CCDC 2189489'
loop_
_audit_author_name
_audit_author_address
baole
;Central China Normal University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-05-28 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            'C31 H25 Cl0 N O5 S'
_chemical_formula_weight         523.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0071 '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 0.0257 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0407 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3295 0.5500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2953 0.4356 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

_cell_length_a                   9.5093(5)
_cell_length_b                   16.5289(9)
_cell_length_c                   17.0969(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2687.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      59.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.917
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55831
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_max         60.143
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6060
_reflns_number_gt                5350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0536P)²+0.2074P] 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_abs_structure_details 
; 
 Flack x determined using 2092 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.013(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.63075(6) 0.42263(3) 0.61754(3) 0.03305(14) Uani 1 1 d . . . . .
C1 C 1.3001(3) 0.3595(2) 0.73363(18) 0.0584(8) Uani 1 1 d . . . . .
H1A H 1.308147 0.347662 0.677645 0.088 Uiso 1 1 calc R U . . .
H1B H 1.376462 0.332576 0.761937 0.088 Uiso 1 1 calc R U . . .
H1C H 1.306245 0.418084 0.741874 0.088 Uiso 1 1 calc R U . . .
O1 O 0.76613(15) 0.59688(9) 0.59529(9) 0.0317(3) Uani 1 1 d . . . . .
O2 O 1.16820(19) 0.33077(12) 0.76188(11) 0.0489(5) Uani 1 1 d . . . . .
C2 C 1.0498(3) 0.35804(15) 0.72612(13) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.56400(19) 0.66462(10) 0.57958(11) 0.0446(4) Uani 1 1 d . . . . .
C3 C 0.9237(3) 0.32568(16) 0.75358(15) 0.0455(6) Uani 1 1 d . . . . .
H3 H 0.924721 0.289092 0.796423 0.055 Uiso 1 1 calc R U . . .
O4 O 0.56340(19) 0.34577(10) 0.60843(12) 0.0490(4) Uani 1 1 d . . . . .
C4 C 0.7984(3) 0.34612(16) 0.71942(15) 0.0417(6) Uani 1 1 d . . . . .
H4 H 0.713190 0.322513 0.737275 0.050 Uiso 1 1 calc R U . . .
O5 O 0.55735(17) 0.48394(11) 0.66035(9) 0.0393(4) Uani 1 1 d . . . . .
C5 C 0.7970(2) 0.40202(13) 0.65803(13) 0.0325(5) Uani 1 1 d . . . . .
N1 N 0.66047(18) 0.46190(11) 0.53111(10) 0.0298(4) Uani 1 1 d . . . . .
C6 C 0.9209(2) 0.43625(13) 0.63202(13) 0.0347(5) Uani 1 1 d . . . . .
H6 H 0.919110 0.475250 0.591216 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0477(3) 0.41381(14) 0.66530(13) 0.0366(5) Uani 1 1 d . . . . .
H7 H 1.133163 0.436488 0.646602 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7406(2) 0.42408(14) 0.47124(13) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.7631(2) 0.47804(14) 0.41057(12) 0.0324(5) Uani 1 1 d . . . . .
C9 C 0.6888(2) 0.55716(13) 0.42565(12) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.618183 0.565027 0.382997 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6042(2) 0.54100(13) 0.50509(12) 0.0276(4) Uani 1 1 d . . . . .
C12 C 0.7953(3) 0.34657(16) 0.47001(16) 0.0447(6) Uani 1 1 d . . . . .
H12 H 0.777415 0.309353 0.511173 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8778(3) 0.32533(18) 0.40560(18) 0.0549(7) Uani 1 1 d . . . . .
H13 H 0.917798 0.272710 0.403120 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9024(3) 0.37912(19) 0.34569(18) 0.0540(8) Uani 1 1 d . . . . .
H14 H 0.959842 0.363230 0.302879 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8449(2) 0.45587(17) 0.34686(15) 0.0438(6) Uani 1 1 d . . . . .
H15 H 0.860972 0.492583 0.305050 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2395(3) 0.60505(19) 0.43660(15) 0.0487(7) Uani 1 1 d . . . . .
H20 H 0.195962 0.652304 0.416213 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1617(3) 0.5363(2) 0.44695(15) 0.0527(7) Uani 1 1 d . . . . .
H19 H 0.064312 0.536070 0.434679 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2253(3) 0.46743(19) 0.47525(15) 0.0483(7) Uani 1 1 d . . . . .
H18 H 0.171938 0.419188 0.480902 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3679(3) 0.46783(16) 0.49578(13) 0.0383(5) Uani 1 1 d . . . . .
H17 H 0.410616 0.420287 0.516059 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4466(2) 0.53779(14) 0.48643(12) 0.0328(5) Uani 1 1 d . . . . .
C21 C 0.3816(3) 0.60645(16) 0.45564(14) 0.0411(5) Uani 1 1 d . . . . .
H21 H 0.434775 0.654408 0.447642 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7823(2) 0.62780(15) 0.42556(13) 0.0362(5) Uani 1 1 d . . . . .
C23 C 0.8549(3) 0.68585(17) 0.42290(16) 0.0484(6) Uani 1 1 d . . . . .
H23 H 0.913158 0.732478 0.420769 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6394(2) 0.60801(13) 0.56488(12) 0.0309(4) Uani 1 1 d . . . . .
C25 C 0.8140(3) 0.65996(15) 0.64920(15) 0.0416(6) Uani 1 1 d . . . . .
H25A H 0.748383 0.664418 0.693963 0.050 Uiso 1 1 calc R U . . .
H25B H 0.817290 0.712847 0.622086 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9570(3) 0.63728(14) 0.67733(13) 0.0360(5) Uani 1 1 d . . . . .
C27 C 0.9786(3) 0.6177(2) 0.75465(16) 0.0533(7) Uani 1 1 d . . . . .
H27 H 0.901826 0.617952 0.790210 0.064 Uiso 1 1 calc R U . . .
C28 C 1.1130(4) 0.5976(2) 0.78093(19) 0.0688(9) Uani 1 1 d . . . . .
H28 H 1.127330 0.583681 0.834255 0.083 Uiso 1 1 calc R U . . .
C31 C 1.0713(3) 0.63749(15) 0.62698(15) 0.0414(5) Uani 1 1 d . . . . .
H31 H 1.057975 0.651701 0.573651 0.050 Uiso 1 1 calc R U . . .
C30 C 1.2041(3) 0.61738(18) 0.65313(18) 0.0523(7) Uani 1 1 d . . . . .
H30 H 1.281238 0.617155 0.617823 0.063 Uiso 1 1 calc R U . . .
C29 C 1.2243(3) 0.5978(2) 0.7301(2) 0.0651(9) Uani 1 1 d . . . . .
H29 H 1.315720 0.584266 0.748361 0.078 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 O4 1.4312(17) . ?
S1 O5 1.4318(17) . ?
S1 N1 1.6385(18) . ?
S1 C5 1.759(2) . ?
C1 O2 1.425(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C24 1.325(3) . ?
O1 C25 1.464(3) . ?
O2 C2 1.358(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.395(4) . ?
O3 C24 1.205(3) . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
N1 C11 1.421(3) . ?
N1 C8 1.481(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.383(3) . ?
C11 C10 1.385(3) . ?
C10 C15 1.388(3) . ?
C10 C9 1.509(3) . ?
C9 C22 1.467(3) . ?
C9 C8 1.601(3) . ?
C9 H9 1.0000 . ?
C8 C16 1.533(3) . ?
C8 C24 1.544(3) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C20 C19 1.367(4) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C19 C18 1.377(4) . ?
C19 H19 0.9500 . ?
C18 C17 1.401(4) . ?
C18 H18 0.9500 . ?
C17 C16 1.387(3) . ?
C17 H17 0.9500 . ?
C16 C21 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.183(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.490(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.376(4) . ?
C26 C31 1.387(4) . ?
C27 C28 1.395(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(5) . ?
C28 H28 0.9500 . ?
C31 C30 1.381(4) . ?
C31 H31 0.9500 . ?
C30 C29 1.370(5) . ?
C30 H30 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
O4 S1 O5 117.76(11) . . ?
O4 S1 N1 109.31(10) . . ?
O5 S1 N1 105.34(9) . . ?
O4 S1 C5 105.85(11) . . ?
O5 S1 C5 111.96(11) . . ?
N1 S1 C5 106.06(10) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 O1 C25 115.50(17) . . ?
C2 O2 C1 117.8(2) . . ?
O2 C2 C7 124.7(2) . . ?
O2 C2 C3 115.7(2) . . ?
C7 C2 C3 119.6(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 S1 124.12(16) . . ?
C4 C5 S1 115.61(18) . . ?
C11 N1 C8 111.45(17) . . ?
C11 N1 S1 124.60(15) . . ?
C8 N1 S1 123.94(14) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 N1 128.3(2) . . ?
C10 C11 N1 109.83(19) . . ?
C11 C10 C15 120.3(2) . . ?
C11 C10 C9 110.98(18) . . ?
C15 C10 C9 128.7(2) . . ?
C22 C9 C10 113.95(18) . . ?
C22 C9 C8 115.97(18) . . ?
C10 C9 C8 103.63(17) . . ?
C22 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
C8 C9 H9 107.6 . . ?
N1 C8 C16 112.63(17) . . ?
N1 C8 C24 110.88(16) . . ?
C16 C8 C24 111.98(17) . . ?
N1 C8 C9 102.75(16) . . ?
C16 C8 C9 108.68(16) . . ?
C24 C8 C9 109.47(17) . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C16 C21 118.9(2) . . ?
C17 C16 C8 122.2(2) . . ?
C21 C16 C8 118.9(2) . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 C9 177.4(3) . . ?
C22 C23 H23 180.0 . . ?
O3 C24 O1 124.5(2) . . ?
O3 C24 C8 124.48(19) . . ?
O1 C24 C8 110.92(17) . . ?
O1 C25 C26 107.9(2) . . ?
O1 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O1 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C31 118.7(2) . . ?
C27 C26 C25 120.4(2) . . ?
C31 C26 C25 121.0(2) . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C31 C26 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?

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 O2 C2 C7 -1.9(4) . . . . ?
C1 O2 C2 C3 177.4(3) . . . . ?
O2 C2 C3 C4 -177.0(3) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 S1 179.1(2) . . . . ?
O4 S1 C5 C6 134.4(2) . . . . ?
O5 S1 C5 C6 -96.1(2) . . . . ?
N1 S1 C5 C6 18.3(2) . . . . ?
O4 S1 C5 C4 -44.5(2) . . . . ?
O5 S1 C5 C4 85.0(2) . . . . ?
N1 S1 C5 C4 -160.60(18) . . . . ?
O4 S1 N1 C11 -57.6(2) . . . . ?
O5 S1 N1 C11 174.98(17) . . . . ?
C5 S1 N1 C11 56.13(19) . . . . ?
O4 S1 N1 C8 121.13(17) . . . . ?
O5 S1 N1 C8 -6.31(18) . . . . ?
C5 S1 N1 C8 -125.16(16) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
S1 C5 C6 C7 -177.25(19) . . . . ?
C5 C6 C7 C2 -1.4(4) . . . . ?
O2 C2 C7 C6 178.7(2) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C8 N1 C11 C12 -171.6(2) . . . . ?
S1 N1 C11 C12 7.2(3) . . . . ?
C8 N1 C11 C10 10.1(2) . . . . ?
S1 N1 C11 C10 -171.02(15) . . . . ?
C12 C11 C10 C15 -1.5(3) . . . . ?
N1 C11 C10 C15 176.94(19) . . . . ?
C12 C11 C10 C9 178.4(2) . . . . ?
N1 C11 C10 C9 -3.2(2) . . . . ?
C11 C10 C9 C22 122.7(2) . . . . ?
C15 C10 C9 C22 -57.4(3) . . . . ?
C11 C10 C9 C8 -4.2(2) . . . . ?
C15 C10 C9 C8 175.7(2) . . . . ?
C11 N1 C8 C16 104.7(2) . . . . ?
S1 N1 C8 C16 -74.1(2) . . . . ?
C11 N1 C8 C24 -128.88(18) . . . . ?
S1 N1 C8 C24 52.3(2) . . . . ?
C11 N1 C8 C9 -12.0(2) . . . . ?
S1 N1 C8 C9 169.13(14) . . . . ?
C22 C9 C8 N1 -116.2(2) . . . . ?
C10 C9 C8 N1 9.42(19) . . . . ?
C22 C9 C8 C16 124.2(2) . . . . ?
C10 C9 C8 C16 -110.13(19) . . . . ?
C22 C9 C8 C24 1.6(3) . . . . ?
C10 C9 C8 C24 127.29(17) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
N1 C11 C12 C13 -176.4(2) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C10 0.9(4) . . . . ?
C11 C10 C15 C14 0.1(3) . . . . ?
C9 C10 C15 C14 -179.7(2) . . . . ?
C21 C20 C19 C18 -1.1(4) . . . . ?
C20 C19 C18 C17 2.0(4) . . . . ?
C19 C18 C17 C16 -1.0(4) . . . . ?
C18 C17 C16 C21 -0.8(3) . . . . ?
C18 C17 C16 C8 -177.8(2) . . . . ?
N1 C8 C16 C17 1.7(3) . . . . ?
C24 C8 C16 C17 -124.1(2) . . . . ?
C9 C8 C16 C17 114.9(2) . . . . ?
N1 C8 C16 C21 -175.27(19) . . . . ?
C24 C8 C16 C21 59.0(3) . . . . ?
C9 C8 C16 C21 -62.1(3) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C8 C16 C21 C20 178.7(2) . . . . ?
C25 O1 C24 O3 -1.0(3) . . . . ?
C25 O1 C24 C8 176.28(18) . . . . ?
N1 C8 C24 O3 -145.6(2) . . . . ?
C16 C8 C24 O3 -18.9(3) . . . . ?
C9 C8 C24 O3 101.7(2) . . . . ?
N1 C8 C24 O1 37.1(2) . . . . ?
C16 C8 C24 O1 163.85(18) . . . . ?
C9 C8 C24 O1 -75.5(2) . . . . ?
C24 O1 C25 C26 179.90(19) . . . . ?
O1 C25 C26 C27 -113.6(3) . . . . ?
O1 C25 C26 C31 68.2(3) . . . . ?
C31 C26 C27 C28 -0.8(4) . . . . ?
C25 C26 C27 C28 -179.1(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C26 C31 C30 1.0(4) . . . . ?
C25 C26 C31 C30 179.3(2) . . . . ?
C26 C31 C30 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C31 C30 C29 C28 0.4(5) . . . . ?

_refine_diff_density_max         0.132
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.042

