# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_JR1944_2
_database_code_depnum_ccdc_archive 'CCDC 2391327'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 15 novembre 2023                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H27 N O5 S'
_chemical_formula_sum            'C26 H27 N O5 S'
_chemical_formula_weight         465.54
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7842(13)
_cell_length_b                   10.2201(11)
_cell_length_c                   19.200(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.221(4)
_cell_angle_gamma                90
_cell_volume                     2308.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.2583
_cell_measurement_theta_max      27.4616
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0483807
_diffrn_orient_matrix_UB_21      -0.0238807
_diffrn_orient_matrix_UB_31      -0.0656734
_diffrn_orient_matrix_UB_12      -0.0018334
_diffrn_orient_matrix_UB_22      -0.0923656
_diffrn_orient_matrix_UB_32      0.0322361
_diffrn_orient_matrix_UB_13      -0.0411430
_diffrn_orient_matrix_UB_23      -0.0098371
_diffrn_orient_matrix_UB_33      -0.0305260


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             984
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.974

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        5                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Total exposition time  [*] :           58 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    1.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   12.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  4 Omega   12.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  5 Omega   12.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0216
_diffrn_reflns_av_r_equivalents  0.0316
_diffrn_reflns_number            26305
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             5288
_reflns_number_gt                4824
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+1.1354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5288
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.046

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.55433(3) 0.55470(3) 0.26885(2) 0.01892(9) Uani 1 1 d . . . . .
C1 C 0.95676(14) 0.87443(19) 0.38387(9) 0.0423(4) Uani 1 1 d . . . . .
H1A H 0.945589 0.898930 0.432351 0.063 Uiso 1 1 calc R U . . .
H1B H 0.963162 0.953667 0.355610 0.063 Uiso 1 1 calc R U . . .
H1C H 1.026501 0.822664 0.381841 0.063 Uiso 1 1 calc R U . . .
C2 C 0.85644(12) 0.79417(15) 0.35575(7) 0.0284(3) Uani 1 1 d . . . . .
C3 C 0.76163(12) 0.85453(14) 0.32369(7) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.760362 0.947148 0.319487 0.032 Uiso 1 1 calc R U . . .
C4 C 0.66885(12) 0.78274(13) 0.29769(7) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.604191 0.825680 0.276593 0.027 Uiso 1 1 calc R U . . .
C5 C 0.67164(11) 0.64718(12) 0.30287(6) 0.0196(2) Uani 1 1 d . . . . .
C6 C 0.76519(12) 0.58458(14) 0.33462(8) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.766817 0.491891 0.338315 0.035 Uiso 1 1 calc R U . . .
C7 C 0.85632(13) 0.65863(16) 0.36092(8) 0.0335(3) Uani 1 1 d . . . . .
H7 H 0.920174 0.615698 0.382991 0.040 Uiso 1 1 calc R U . . .
O8 O 0.49453(8) 0.63405(10) 0.21712(5) 0.0259(2) Uani 1 1 d . . . . .
O9 O 0.59657(8) 0.42870(9) 0.25022(5) 0.0260(2) Uani 1 1 d . . . . .
N10 N 0.46699(9) 0.52888(10) 0.33030(5) 0.0184(2) Uani 1 1 d . . . . .
C11 C 0.48098(11) 0.41369(12) 0.37647(6) 0.0193(2) Uani 1 1 d . . . . .
H11A H 0.521746 0.439150 0.420899 0.023 Uiso 1 1 calc R U . . .
H11B H 0.526295 0.345848 0.353882 0.023 Uiso 1 1 calc R U . . .
C12 C 0.36401(11) 0.35952(12) 0.39078(6) 0.0198(2) Uani 1 1 d . . . . .
H12A H 0.328007 0.323658 0.347024 0.024 Uiso 1 1 calc R U . . .
H12B H 0.372668 0.287093 0.424905 0.024 Uiso 1 1 calc R U . . .
C13 C 0.28736(10) 0.46433(12) 0.41920(6) 0.0188(2) Uani 1 1 d . . . . .
C14 C 0.27792(11) 0.57937(13) 0.36854(6) 0.0202(2) Uani 1 1 d . . . . .
H14A H 0.231239 0.648971 0.388561 0.024 Uiso 1 1 calc R U . . .
H14B H 0.238717 0.550159 0.324299 0.024 Uiso 1 1 calc R U . . .
C15 C 0.39492(10) 0.63587(12) 0.35315(6) 0.0182(2) Uani 1 1 d . . . . .
H15 H 0.383368 0.698155 0.313214 0.022 Uiso 1 1 calc R U . . .
C16 C 0.44944(11) 0.71304(12) 0.41536(6) 0.0191(2) Uani 1 1 d . . . . .
O17 O 0.54309(8) 0.68446(9) 0.44082(5) 0.0228(2) Uani 1 1 d . . . . .
C18 C 0.38652(11) 0.82794(12) 0.44209(7) 0.0216(3) Uani 1 1 d . . . . .
C19 C 0.41376(12) 0.86852(14) 0.51056(7) 0.0254(3) Uani 1 1 d . . . . .
H19 H 0.468107 0.820849 0.538808 0.031 Uiso 1 1 calc R U . . .
C20 C 0.36208(13) 0.97771(14) 0.53751(8) 0.0303(3) Uani 1 1 d . . . . .
H20 H 0.380825 1.004715 0.584090 0.036 Uiso 1 1 calc R U . . .
C21 C 0.28326(14) 1.04712(14) 0.49645(9) 0.0343(3) Uani 1 1 d . . . . .
H21 H 0.247760 1.121889 0.514997 0.041 Uiso 1 1 calc R U . . .
C22 C 0.25538(14) 1.00859(15) 0.42822(9) 0.0348(3) Uani 1 1 d . . . . .
H22 H 0.201500 1.057225 0.400131 0.042 Uiso 1 1 calc R U . . .
C23 C 0.30673(12) 0.89843(14) 0.40117(7) 0.0272(3) Uani 1 1 d . . . . .
H23 H 0.287260 0.871329 0.354702 0.033 Uiso 1 1 calc R U . . .
O24 O 0.33234(8) 0.51618(10) 0.48426(5) 0.0224(2) Uani 1 1 d . . . . .
H24 H 0.3604(14) 0.4540(18) 0.5091(9) 0.027 Uiso 1 1 d . U . . .
C25 C 0.17018(11) 0.40999(14) 0.43280(6) 0.0224(3) Uani 1 1 d . . . . .
H25A H 0.177031 0.339906 0.468390 0.027 Uiso 1 1 calc R U . . .
H25B H 0.121489 0.480202 0.450399 0.027 Uiso 1 1 calc R U . . .
O26 O 0.12100(8) 0.35914(11) 0.36917(5) 0.0318(2) Uani 1 1 d . . . . .
C27 C 0.01147(11) 0.31460(14) 0.36869(7) 0.0244(3) Uani 1 1 d . . . . .
C28 C -0.05239(12) 0.30748(14) 0.42699(7) 0.0277(3) Uani 1 1 d . . . . .
H28 H -0.020431 0.332875 0.471473 0.033 Uiso 1 1 calc R U . . .
C29 C -0.16391(13) 0.26268(15) 0.41960(8) 0.0321(3) Uani 1 1 d . . . . .
H29 H -0.207870 0.257267 0.459490 0.039 Uiso 1 1 calc R U . . .
C30 C -0.21172(12) 0.22599(14) 0.35531(9) 0.0313(3) Uani 1 1 d . . . . .
H30 H -0.288184 0.196374 0.350673 0.038 Uiso 1 1 calc R U . . .
C31 C -0.14676(14) 0.23298(17) 0.29789(8) 0.0368(4) Uani 1 1 d . . . . .
H31 H -0.178967 0.207732 0.253445 0.044 Uiso 1 1 calc R U . . .
C32 C -0.03563(14) 0.27612(17) 0.30401(8) 0.0350(3) Uani 1 1 d . . . . .
H32 H 0.008450 0.279467 0.264111 0.042 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O9 1.4332(10) . ?
S1 O8 1.4359(10) . ?
S1 N10 1.6301(10) . ?
S1 C5 1.7691(13) . ?
C1 C2 1.513(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.389(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.3863(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3892(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3859(19) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N10 C15 1.4667(15) . ?
N10 C11 1.4773(16) . ?
C11 C12 1.5246(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.5220(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O24 1.4311(14) . ?
C13 C25 1.5245(17) . ?
C13 C14 1.5259(17) . ?
C14 C15 1.5386(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5411(17) . ?
C15 H15 1.0000 . ?
C16 O17 1.2172(16) . ?
C16 C18 1.4949(17) . ?
C18 C23 1.392(2) . ?
C18 C19 1.3986(19) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
O24 H24 0.850(18) . ?
C25 O26 1.4209(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O26 C27 1.3682(16) . ?
C27 C28 1.3853(19) . ?
C27 C32 1.3883(19) . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(2) . ?
C31 H31 0.9500 . ?
C32 H32 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
O9 S1 O8 119.91(6) . . ?
O9 S1 N10 106.11(6) . . ?
O8 S1 N10 106.66(6) . . ?
O9 S1 C5 107.28(6) . . ?
O8 S1 C5 107.25(6) . . ?
N10 S1 C5 109.35(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.07(13) . . ?
C7 C2 C1 121.27(15) . . ?
C3 C2 C1 120.66(14) . . ?
C4 C3 C2 121.52(13) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.15(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.46(12) . . ?
C6 C5 S1 120.10(10) . . ?
C4 C5 S1 119.44(10) . . ?
C7 C6 C5 119.28(13) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 121.51(14) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C15 N10 C11 117.48(10) . . ?
C15 N10 S1 119.71(8) . . ?
C11 N10 S1 120.64(8) . . ?
N10 C11 C12 109.03(10) . . ?
N10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 111.70(10) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
O24 C13 C12 112.05(10) . . ?
O24 C13 C25 106.26(10) . . ?
C12 C13 C25 111.50(10) . . ?
O24 C13 C14 106.33(10) . . ?
C12 C13 C14 109.71(10) . . ?
C25 C13 C14 110.83(10) . . ?
C13 C14 C15 112.18(10) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N10 C15 C14 108.53(10) . . ?
N10 C15 C16 112.97(10) . . ?
C14 C15 C16 112.47(10) . . ?
N10 C15 H15 107.5 . . ?
C14 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
O17 C16 C18 120.43(12) . . ?
O17 C16 C15 121.17(11) . . ?
C18 C16 C15 118.35(11) . . ?
C23 C18 C19 119.28(12) . . ?
C23 C18 C16 123.04(12) . . ?
C19 C18 C16 117.62(12) . . ?
C20 C19 C18 120.49(14) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.77(14) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.58(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.74(15) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.14(14) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C13 O24 H24 109.0(12) . . ?
O26 C25 C13 108.39(10) . . ?
O26 C25 H25A 110.0 . . ?
C13 C25 H25A 110.0 . . ?
O26 C25 H25B 110.0 . . ?
C13 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 O26 C25 117.81(10) . . ?
O26 C27 C28 124.55(12) . . ?
O26 C27 C32 115.46(12) . . ?
C28 C27 C32 119.99(13) . . ?
C27 C28 C29 119.19(13) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 121.10(14) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 118.95(13) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 121.01(14) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 119.75(14) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?

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
C7 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C3 C4 -179.92(13) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C3 C4 C5 S1 -179.22(10) . . . . ?
O9 S1 C5 C6 -27.49(13) . . . . ?
O8 S1 C5 C6 -157.53(11) . . . . ?
N10 S1 C5 C6 87.17(12) . . . . ?
O9 S1 C5 C4 152.75(10) . . . . ?
O8 S1 C5 C4 22.71(12) . . . . ?
N10 S1 C5 C4 -92.59(11) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
S1 C5 C6 C7 179.96(12) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C3 C2 C7 C6 0.5(2) . . . . ?
C1 C2 C7 C6 -179.32(14) . . . . ?
O9 S1 N10 C15 -170.11(9) . . . . ?
O8 S1 N10 C15 -41.20(11) . . . . ?
C5 S1 N10 C15 74.48(10) . . . . ?
O9 S1 N10 C11 27.05(11) . . . . ?
O8 S1 N10 C11 155.96(9) . . . . ?
C5 S1 N10 C11 -88.37(10) . . . . ?
C15 N10 C11 C12 55.24(14) . . . . ?
S1 N10 C11 C12 -141.55(9) . . . . ?
N10 C11 C12 C13 -54.13(13) . . . . ?
C11 C12 C13 O24 -61.55(13) . . . . ?
C11 C12 C13 C25 179.49(10) . . . . ?
C11 C12 C13 C14 56.32(13) . . . . ?
O24 C13 C14 C15 65.43(13) . . . . ?
C12 C13 C14 C15 -55.93(13) . . . . ?
C25 C13 C14 C15 -179.50(10) . . . . ?
C11 N10 C15 C14 -54.37(13) . . . . ?
S1 N10 C15 C14 142.26(9) . . . . ?
C11 N10 C15 C16 71.08(13) . . . . ?
S1 N10 C15 C16 -92.29(11) . . . . ?
C13 C14 C15 N10 53.16(13) . . . . ?
C13 C14 C15 C16 -72.58(13) . . . . ?
N10 C15 C16 O17 0.25(16) . . . . ?
C14 C15 C16 O17 123.54(13) . . . . ?
N10 C15 C16 C18 177.78(10) . . . . ?
C14 C15 C16 C18 -58.93(14) . . . . ?
O17 C16 C18 C23 152.87(13) . . . . ?
C15 C16 C18 C23 -24.68(17) . . . . ?
O17 C16 C18 C19 -24.30(17) . . . . ?
C15 C16 C18 C19 158.15(11) . . . . ?
C23 C18 C19 C20 -0.05(19) . . . . ?
C16 C18 C19 C20 177.23(12) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C19 C18 C23 C22 0.4(2) . . . . ?
C16 C18 C23 C22 -176.70(13) . . . . ?
C21 C22 C23 C18 -0.7(2) . . . . ?
O24 C13 C25 O26 179.02(10) . . . . ?
C12 C13 C25 O26 -58.62(14) . . . . ?
C14 C13 C25 O26 63.91(14) . . . . ?
C13 C25 O26 C27 -174.98(12) . . . . ?
C25 O26 C27 C28 -4.5(2) . . . . ?
C25 O26 C27 C32 174.86(13) . . . . ?
O26 C27 C28 C29 178.76(14) . . . . ?
C32 C27 C28 C29 -0.6(2) . . . . ?
C27 C28 C29 C30 -0.3(2) . . . . ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C32 -0.1(2) . . . . ?
C30 C31 C32 C27 -0.8(3) . . . . ?
O26 C27 C32 C31 -178.30(15) . . . . ?
C28 C27 C32 C31 1.1(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
_geom_hbond_publ_flag
#
# Hydrogen bonding scheme
# -----------------------
#
# D       H       A      D-H        H...A       D...A       D-H...A   symm publ
# -------------------------------------------------------------------------------
C11 H11A O17 0.99 2.55 3.1013(16) 115.3 . yes
C11 H11A O24 0.99 2.48 3.4412(16) 164.9 3_666 yes
C11 H11B O8 0.99 2.56 3.3969(16) 141.9 2_645 yes
C11 H11B O9 0.99 2.36 2.8506(16) 110.0 . yes
C15 H15 O8 1.00 2.41 2.9230(15) 110.9 . yes
O24 H24 O17 0.850(18) 2.024(18) 2.8621(14) 168.3(16) 3_666 yes

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


