# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_mo_d8v22443_0m
_database_code_depnum_ccdc_archive 'CCDC 2214958'
loop_
_audit_author_name
_audit_author_address
Liu
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N O5 S'
_chemical_formula_weight         521.56

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

_cell_length_a                   6.8379(3)
_cell_length_b                   16.3952(5)
_cell_length_c                   22.7541(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2550.93(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      5.282
_cell_measurement_theta_max      54.862

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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            22409
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.641
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5005
_reflns_number_gt                4598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-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)+(0.0398P)²+0.3430P] 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 1828 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5005
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 1.01760(10) 0.58791(4) 0.54396(4) 0.0489(2) Uani 1 1 d . . . . .
O2 O 0.4395(3) 0.55777(12) 0.62608(10) 0.0602(6) Uani 1 1 d . . . . .
O3 O 0.5805(6) 0.57321(13) 0.48031(10) 0.0991(11) Uani 1 1 d . . . . .
O4 O 0.6335(3) 0.44215(10) 0.46839(7) 0.0480(5) Uani 1 1 d . . . . .
O5 O 0.5809(5) 0.92917(13) 0.62798(13) 0.0966(10) Uani 1 1 d . . . . .
O6 O 0.3476(5) 0.84455(16) 0.64753(15) 0.0959(10) Uani 1 1 d . . . . .
N1 N 0.5101(6) 0.86038(15) 0.62921(13) 0.0708(8) Uani 1 1 d . . . . .
C1 C 0.8621(4) 0.66440(14) 0.56995(12) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.9292(5) 0.74487(16) 0.56570(15) 0.0588(8) Uani 1 1 d . . . . .
H2 H 1.0533 0.7553 0.5497 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8156(6) 0.80872(17) 0.58472(15) 0.0629(9) Uani 1 1 d . . . . .
H3 H 0.8613 0.8626 0.5817 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6345(5) 0.79287(16) 0.60815(12) 0.0518(8) Uani 1 1 d . . . . .
C5 C 0.5642(5) 0.71485(15) 0.61308(11) 0.0448(6) Uani 1 1 d . . . . .
H5 H 0.4399 0.7055 0.6294 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6774(4) 0.64965(14) 0.59383(11) 0.0368(5) Uani 1 1 d . . . . .
C7 C 0.5867(4) 0.56754(14) 0.59760(11) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.6778(3) 0.49540(14) 0.56430(10) 0.0313(5) Uani 1 1 d . . . . .
C9 C 0.9030(3) 0.49686(13) 0.57450(11) 0.0318(5) Uani 1 1 d . . . . .
H9 H 0.9234 0.4990 0.6175 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0143(3) 0.42284(13) 0.55216(11) 0.0350(5) Uani 1 1 d . . . . .
C11 C 1.0647(4) 0.36164(14) 0.59210(13) 0.0418(6) Uani 1 1 d . . . . .
H11 H 1.0312 0.3675 0.6319 0.050 Uiso 1 1 calc R U . . .
C12 C 1.1633(4) 0.29268(16) 0.57374(16) 0.0535(8) Uani 1 1 d . . . . .
H12 H 1.1963 0.2520 0.6011 0.064 Uiso 1 1 calc R U . . .
C13 C 1.2133(4) 0.28322(18) 0.51577(17) 0.0588(9) Uani 1 1 d . . . . .
H13 H 1.2786 0.2359 0.5032 0.071 Uiso 1 1 calc R U . . .
C14 C 1.1669(4) 0.34379(19) 0.47594(16) 0.0581(8) Uani 1 1 d . . . . .
H14 H 1.2023 0.3378 0.4363 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0684(4) 0.41352(17) 0.49410(13) 0.0468(6) Uani 1 1 d . . . . .
H15 H 1.0384 0.4546 0.4667 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5836(4) 0.41512(14) 0.58568(10) 0.0346(5) Uani 1 1 d . . . . .
H16A H 0.4423 0.4179 0.5788 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6352 0.3700 0.5621 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6185(4) 0.39658(15) 0.64976(11) 0.0411(6) Uani 1 1 d . . . . .
H17 H 0.6453 0.4404 0.6751 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6139(4) 0.32404(16) 0.67185(11) 0.0428(6) Uani 1 1 d . . . . .
C19 C 0.6030(4) 0.24950(17) 0.69213(12) 0.0480(7) Uani 1 1 d . . . . .
H19 H 0.7176 0.2178 0.6916 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4236(4) 0.21152(16) 0.71575(11) 0.0409(6) Uani 1 1 d . . . . .
C21 C 0.2719(4) 0.26054(16) 0.73883(13) 0.0456(6) Uani 1 1 d . . . . .
H21 H 0.2859 0.3176 0.7392 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1050(4) 0.22604(16) 0.76059(12) 0.0470(6) Uani 1 1 d . . . . .
H22 H 0.0075 0.2596 0.7768 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0768(4) 0.14075(15) 0.75906(11) 0.0393(6) Uani 1 1 d . . . . .
C24 C -0.0980(4) 0.10310(18) 0.77909(12) 0.0479(7) Uani 1 1 d . . . . .
H24 H -0.1975 0.1350 0.7959 0.057 Uiso 1 1 calc R U . . .
C25 C -0.1221(5) 0.02090(18) 0.77404(13) 0.0518(7) Uani 1 1 d . . . . .
H25 H -0.2385 -0.0034 0.7873 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0241(5) -0.02772(17) 0.74933(13) 0.0507(7) Uani 1 1 d . . . . .
H26 H 0.0038 -0.0841 0.7450 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1968(4) 0.00645(16) 0.73139(11) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.2958 -0.0270 0.7160 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2277(4) 0.09090(16) 0.73577(10) 0.0359(5) Uani 1 1 d . . . . .
C29 C 0.4016(4) 0.12843(15) 0.71549(11) 0.0401(6) Uani 1 1 d . . . . .
H29 H 0.5043 0.0956 0.7015 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6256(4) 0.50902(14) 0.50030(11) 0.0378(6) Uani 1 1 d . . . . .
C31 C 0.5911(6) 0.45145(19) 0.40666(12) 0.0642(9) Uani 1 1 d . . . . .
H31A H 0.6075 0.3994 0.3870 0.096 Uiso 1 1 calc R U . . .
H31B H 0.6799 0.4911 0.3897 0.096 Uiso 1 1 calc R U . . .
H31C H 0.4574 0.4701 0.4018 0.096 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 1.747(3) . ?
S1 C9 1.824(2) . ?
O2 C7 1.208(3) . ?
O3 C30 1.187(3) . ?
O4 C30 1.316(3) . ?
O4 C31 1.442(3) . ?
O5 N1 1.228(4) . ?
O6 N1 1.215(4) . ?
N1 C4 1.476(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.400(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.371(4) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.485(3) . ?
C7 C8 1.536(3) . ?
C8 C30 1.516(3) . ?
C8 C16 1.544(3) . ?
C8 C9 1.557(3) . ?
C9 C10 1.520(3) . ?
C9 H9 0.9900 . ?
C10 C15 1.380(4) . ?
C10 C11 1.397(3) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.508(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.292(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.308(4) . ?
C19 C20 1.477(4) . ?
C19 H19 0.9400 . ?
C20 C29 1.371(4) . ?
C20 C21 1.414(4) . ?
C21 C22 1.366(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.412(4) . ?
C22 H22 0.9400 . ?
C23 C28 1.419(3) . ?
C23 C24 1.420(4) . ?
C24 C25 1.363(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.404(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.416(4) . ?
C29 H29 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?

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 C9 101.36(11) . . ?
C30 O4 C31 116.2(2) . . ?
O6 N1 O5 124.4(3) . . ?
O6 N1 C4 118.6(3) . . ?
O5 N1 C4 117.0(3) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 S1 123.92(18) . . ?
C2 C1 S1 117.0(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 N1 118.1(3) . . ?
C3 C4 N1 120.3(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 116.5(2) . . ?
C1 C6 C7 123.9(2) . . ?
O2 C7 C6 120.0(2) . . ?
O2 C7 C8 120.0(2) . . ?
C6 C7 C8 120.0(2) . . ?
C30 C8 C7 105.38(19) . . ?
C30 C8 C16 109.28(19) . . ?
C7 C8 C16 109.37(19) . . ?
C30 C8 C9 111.93(19) . . ?
C7 C8 C9 108.39(19) . . ?
C16 C8 C9 112.24(19) . . ?
C10 C9 C8 115.66(19) . . ?
C10 C9 S1 108.11(15) . . ?
C8 C9 S1 112.38(16) . . ?
C10 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
S1 C9 H9 106.7 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 C9 122.9(2) . . ?
C11 C10 C9 118.6(2) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C8 114.22(19) . . ?
C17 C16 H16A 108.7 . . ?
C8 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C8 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 123.9(2) . . ?
C18 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
C17 C18 C19 177.1(3) . . ?
C18 C19 C20 124.7(3) . . ?
C18 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
C29 C20 C21 119.1(2) . . ?
C29 C20 C19 120.6(3) . . ?
C21 C20 C19 120.3(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C28 118.7(2) . . ?
C22 C23 C24 122.5(3) . . ?
C28 C23 C24 118.8(2) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 122.1(2) . . ?
C27 C28 C23 119.0(2) . . ?
C29 C28 C23 118.8(2) . . ?
C20 C29 C28 121.5(2) . . ?
C20 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
O3 C30 O4 122.5(2) . . ?
O3 C30 C8 124.0(2) . . ?
O4 C30 C8 113.44(19) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C9 S1 C1 C6 -14.2(3) . . . . ?
C9 S1 C1 C2 166.4(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
S1 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 N1 179.7(3) . . . . ?
O6 N1 C4 C5 -3.2(5) . . . . ?
O5 N1 C4 C5 175.3(3) . . . . ?
O6 N1 C4 C3 177.1(4) . . . . ?
O5 N1 C4 C3 -4.3(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
N1 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -176.7(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
S1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C7 176.6(3) . . . . ?
S1 C1 C6 C7 -2.9(4) . . . . ?
C5 C6 C7 O2 -13.5(4) . . . . ?
C1 C6 C7 O2 169.6(3) . . . . ?
C5 C6 C7 C8 165.3(2) . . . . ?
C1 C6 C7 C8 -11.6(4) . . . . ?
O2 C7 C8 C30 104.3(3) . . . . ?
C6 C7 C8 C30 -74.5(3) . . . . ?
O2 C7 C8 C16 -13.1(3) . . . . ?
C6 C7 C8 C16 168.2(2) . . . . ?
O2 C7 C8 C9 -135.7(3) . . . . ?
C6 C7 C8 C9 45.5(3) . . . . ?
C30 C8 C9 C10 -72.8(3) . . . . ?
C7 C8 C9 C10 171.44(19) . . . . ?
C16 C8 C9 C10 50.5(3) . . . . ?
C30 C8 C9 S1 52.0(2) . . . . ?
C7 C8 C9 S1 -63.8(2) . . . . ?
C16 C8 C9 S1 175.34(15) . . . . ?
C1 S1 C9 C10 176.12(17) . . . . ?
C1 S1 C9 C8 47.3(2) . . . . ?
C8 C9 C10 C15 81.3(3) . . . . ?
S1 C9 C10 C15 -45.7(3) . . . . ?
C8 C9 C10 C11 -98.9(3) . . . . ?
S1 C9 C10 C11 134.13(19) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C11 C10 C15 C14 1.4(4) . . . . ?
C9 C10 C15 C14 -178.8(2) . . . . ?
C13 C14 C15 C10 -0.5(4) . . . . ?
C30 C8 C16 C17 -177.7(2) . . . . ?
C7 C8 C16 C17 -62.8(3) . . . . ?
C9 C8 C16 C17 57.5(3) . . . . ?
C8 C16 C17 C18 -155.6(3) . . . . ?
C18 C19 C20 C29 155.4(3) . . . . ?
C18 C19 C20 C21 -24.4(4) . . . . ?
C29 C20 C21 C22 -0.1(4) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C21 C22 C23 C28 1.6(4) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C22 C23 C24 C25 176.8(3) . . . . ?
C28 C23 C24 C25 -2.2(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C26 C27 C28 C29 -177.5(2) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C22 C23 C28 C27 -176.8(2) . . . . ?
C24 C23 C28 C27 2.2(4) . . . . ?
C22 C23 C28 C29 0.6(4) . . . . ?
C24 C23 C28 C29 179.7(2) . . . . ?
C21 C20 C29 C28 2.4(4) . . . . ?
C19 C20 C29 C28 -177.5(2) . . . . ?
C27 C28 C29 C20 174.8(2) . . . . ?
C23 C28 C29 C20 -2.6(4) . . . . ?
C31 O4 C30 O3 2.3(4) . . . . ?
C31 O4 C30 C8 -178.2(3) . . . . ?
C7 C8 C30 O3 20.8(4) . . . . ?
C16 C8 C30 O3 138.2(3) . . . . ?
C9 C8 C30 O3 -96.8(4) . . . . ?
C7 C8 C30 O4 -158.7(2) . . . . ?
C16 C8 C30 O4 -41.3(3) . . . . ?
C9 C8 C30 O4 83.7(3) . . . . ?

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
C3 H3 O3 0.94 2.31 3.036(4) 133.4 4_566
C3 H3 O3 0.94 2.31 3.036(4) 133.4 4_566

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.032

_shelxl_version_number           2013-4



