# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_C30H37NO3S
_database_code_depnum_ccdc_archive 'CCDC 2271072'
loop_
_audit_author_name
_audit_author_address
'Matthias Weil'
;TU Wien
Austria
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 N O3 S'
_chemical_formula_sum            'C30 H37 N O3 S'
_chemical_formula_weight         491.66

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'
N N 0.0311 0.0180 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.0786(4)
_cell_length_b                   21.5444(7)
_cell_length_c                   7.8455(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.189(2)
_cell_angle_gamma                90
_cell_volume                     2544.74(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28093
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      65.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_T_max  0.6537
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.380
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   Axo_Cu
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_type            ?
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 3371 frames, detector distance = 60 mm
;
_diffrn_reflns_number            27134
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         65.215
_diffrn_reflns_theta_full        65.215
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             4191
_reflns_number_gt                3398
_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       
;
X-Area (STOE, 2021)
;
_computing_cell_refinement       
;
X-Area (STOE, 2021)
;
_computing_data_reduction        
;
X-Area (STOE, 2021)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  'SHELXL (Sheldrick, 2015b)'
_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)+(0.0451P)²+1.9116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4191
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
O1 O 0.16704(11) 0.61153(9) 0.4120(3) 0.0460(5) Uani 1 1 d . . . . .
H1 H 0.144(2) 0.5796(16) 0.346(4) 0.069 Uiso 1 1 d . U . . .
O2 O 0.75654(10) 0.64795(8) 0.16445(19) 0.0298(4) Uani 1 1 d . . . . .
S1 S 0.82823(3) 0.62895(3) 0.27834(7) 0.02434(15) Uani 1 1 d . . . . .
O3 O 0.88829(10) 0.58142(7) 0.2323(2) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.78031(11) 0.60231(8) 0.4496(2) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.29194(15) 0.60663(11) 0.6221(3) 0.0304(5) Uani 1 1 d . . . . .
C7 C 0.44249(14) 0.71284(10) 0.5711(3) 0.0263(5) Uani 1 1 d . . . . .
H7A H 0.496384 0.734221 0.538623 0.039 Uiso 1 1 calc R U . . .
H7B H 0.438033 0.715544 0.694987 0.039 Uiso 1 1 calc R U . . .
H7C H 0.390357 0.732453 0.513588 0.039 Uiso 1 1 calc R U . . .
C8 C 0.44674(14) 0.64387(10) 0.5174(3) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.39499(14) 0.59851(10) 0.6313(3) 0.0258(5) Uani 1 1 d . . . . .
H9 H 0.404026 0.556916 0.578390 0.031 Uiso 1 1 calc R U . . .
C10 C 0.43789(15) 0.59182(11) 0.8118(3) 0.0301(5) Uani 1 1 d . . . . .
H10A H 0.403025 0.561853 0.876500 0.036 Uiso 1 1 calc R U . . .
H10B H 0.435907 0.632392 0.870724 0.036 Uiso 1 1 calc R U . . .
C11 C 0.53513(15) 0.56951(11) 0.8127(3) 0.0293(5) Uani 1 1 d . . . . .
H11A H 0.560556 0.567722 0.931665 0.035 Uiso 1 1 calc R U . . .
H11B H 0.537107 0.527192 0.763867 0.035 Uiso 1 1 calc R U . . .
C12 C 0.59033(14) 0.61332(10) 0.7087(3) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.60705(15) 0.67498(11) 0.8073(3) 0.0280(5) Uani 1 1 d . . . . .
H13A H 0.629144 0.706364 0.729782 0.042 Uiso 1 1 calc R U . . .
H13B H 0.651195 0.668133 0.901833 0.042 Uiso 1 1 calc R U . . .
H13C H 0.551363 0.689401 0.852464 0.042 Uiso 1 1 calc R U . . .
C14 C 0.54296(13) 0.61949(10) 0.5276(3) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.536310 0.575441 0.488741 0.027 Uiso 1 1 calc R U . . .
C15 C 0.61335(14) 0.64599(10) 0.4106(3) 0.0242(5) Uani 1 1 d . . . . .
H15A H 0.602986 0.632554 0.290445 0.029 Uiso 1 1 calc R U . . .
H15B H 0.616967 0.691836 0.416204 0.029 Uiso 1 1 calc R U . . .
C16 C 0.69338(14) 0.61524(10) 0.4966(3) 0.0227(5) Uani 1 1 d . . . . .
C17 C 0.68050(14) 0.59327(10) 0.6528(3) 0.0224(5) Uani 1 1 d . . . . .
C18 C 0.76156(14) 0.56450(10) 0.7185(3) 0.0235(5) Uani 1 1 d . . . . .
C19 C 0.78719(15) 0.53324(10) 0.8688(3) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.747248 0.529140 0.957601 0.033 Uiso 1 1 calc R U . . .
C20 C 0.87154(16) 0.50833(11) 0.8865(3) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.889495 0.486905 0.988521 0.037 Uiso 1 1 calc R U . . .
C21 C 0.93082(16) 0.51409(11) 0.7573(3) 0.0331(6) Uani 1 1 d . . . . .
H21 H 0.988395 0.496396 0.773058 0.040 Uiso 1 1 calc R U . . .
C22 C 0.90781(15) 0.54504(11) 0.6061(3) 0.0308(5) Uani 1 1 d . . . . .
H22 H 0.948337 0.548880 0.518193 0.037 Uiso 1 1 calc R U . . .
C23 C 0.82268(14) 0.57023(10) 0.5888(3) 0.0246(5) Uani 1 1 d . . . . .
C24 C 0.89072(14) 0.69407(10) 0.3450(3) 0.0244(5) Uani 1 1 d . . . . .
C25 C 0.85348(15) 0.75308(10) 0.3329(3) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.793205 0.758271 0.293584 0.032 Uiso 1 1 calc R U . . .
C26 C 0.90478(15) 0.80384(11) 0.3785(3) 0.0301(5) Uani 1 1 d . . . . .
H26 H 0.879204 0.844109 0.370516 0.036 Uiso 1 1 calc R U . . .
C27 C 0.99337(15) 0.79758(11) 0.4362(3) 0.0298(5) Uani 1 1 d . . . . .
C28 C 1.02887(16) 0.73807(11) 0.4485(3) 0.0336(6) Uani 1 1 d . . . . .
H28 H 1.088936 0.732834 0.489051 0.040 Uiso 1 1 calc R U . . .
C29 C 0.97872(15) 0.68637(11) 0.4030(3) 0.0315(5) Uani 1 1 d . . . . .
H29 H 1.004146 0.646061 0.411214 0.038 Uiso 1 1 calc R U . . .
C30 C 1.04885(17) 0.85344(12) 0.4816(4) 0.0398(6) Uani 1 1 d . . . . .
H30A H 1.101482 0.840715 0.551856 0.060 Uiso 1 1 calc R U . . .
H30B H 1.013970 0.882865 0.545610 0.060 Uiso 1 1 calc R U . . .
H30C H 1.067404 0.873294 0.376957 0.060 Uiso 1 1 calc R U . . .
C2 C 0.25896(16) 0.66689(12) 0.7006(3) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.194150 0.665488 0.704590 0.052 Uiso 1 1 calc R U . . .
H2B H 0.275917 0.702235 0.630839 0.052 Uiso 1 1 calc R U . . .
H2C H 0.285726 0.671498 0.816630 0.052 Uiso 1 1 calc R U . . .
C3 C 0.25013(17) 0.55266(12) 0.7163(4) 0.0424(7) Uani 1 1 d . . . . .
H3A H 0.186490 0.550550 0.683959 0.064 Uiso 1 1 calc R U . . .
H3B H 0.258505 0.559242 0.839784 0.064 Uiso 1 1 calc R U . . .
H3C H 0.278666 0.513677 0.685556 0.064 Uiso 1 1 calc R U . . .
C4 C 0.26118(15) 0.60143(12) 0.4318(3) 0.0350(6) Uani 1 1 d . . . . .
H4 H 0.273403 0.558127 0.393739 0.042 Uiso 1 1 calc R U . . .
C5 C 0.30785(15) 0.64556(12) 0.3160(3) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.292686 0.688835 0.345264 0.041 Uiso 1 1 calc R U . . .
H5B H 0.286619 0.638025 0.196086 0.041 Uiso 1 1 calc R U . . .
C6 C 0.40883(15) 0.63733(11) 0.3328(3) 0.0288(5) Uani 1 1 d . . . . .
H6A H 0.436886 0.668707 0.261002 0.035 Uiso 1 1 calc R U . . .
H6B H 0.424221 0.595778 0.289389 0.035 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
O1 C4 1.436(3) . ?
O1 H1 0.92(4) . ?
O2 S1 1.4238(16) . ?
S1 O3 1.4266(16) . ?
S1 N1 1.6627(19) . ?
S1 C24 1.754(2) . ?
N1 C16 1.409(3) . ?
N1 C23 1.415(3) . ?
C1 C2 1.532(3) . ?
C1 C3 1.532(3) . ?
C1 C4 1.542(4) . ?
C1 C9 1.561(3) . ?
C7 C8 1.547(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C6 1.533(3) . ?
C8 C14 1.541(3) . ?
C8 C9 1.562(3) . ?
C9 C10 1.531(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.543(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.515(3) . ?
C12 C13 1.550(3) . ?
C12 C14 1.561(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.550(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.503(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.338(3) . ?
C17 C18 1.440(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.416(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C24 C29 1.388(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.375(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 C30 1.497(3) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.516(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.531(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
C4 O1 H1 107(2) . . ?
O2 S1 O3 121.19(10) . . ?
O2 S1 N1 104.92(9) . . ?
O3 S1 N1 105.51(9) . . ?
O2 S1 C24 109.50(10) . . ?
O3 S1 C24 108.16(10) . . ?
N1 S1 C24 106.59(10) . . ?
C16 N1 C23 106.34(17) . . ?
C16 N1 S1 126.56(15) . . ?
C23 N1 S1 126.48(15) . . ?
C2 C1 C3 107.3(2) . . ?
C2 C1 C4 111.3(2) . . ?
C3 C1 C4 107.6(2) . . ?
C2 C1 C9 114.89(19) . . ?
C3 C1 C9 109.13(19) . . ?
C4 C1 C9 106.36(19) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C14 108.54(17) . . ?
C6 C8 C7 109.06(18) . . ?
C14 C8 C7 111.51(17) . . ?
C6 C8 C9 108.10(18) . . ?
C14 C8 C9 104.83(16) . . ?
C7 C8 C9 114.57(18) . . ?
C10 C9 C1 114.93(19) . . ?
C10 C9 C8 112.92(18) . . ?
C1 C9 C8 115.52(18) . . ?
C10 C9 H9 103.8 . . ?
C1 C9 H9 103.8 . . ?
C8 C9 H9 103.8 . . ?
C9 C10 C11 112.70(19) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 110.61(18) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C17 C12 C11 120.26(18) . . ?
C17 C12 C13 105.38(17) . . ?
C11 C12 C13 110.01(19) . . ?
C17 C12 C14 97.66(17) . . ?
C11 C12 C14 107.70(17) . . ?
C13 C12 C14 115.76(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C15 121.17(17) . . ?
C8 C14 C12 117.26(17) . . ?
C15 C14 C12 106.07(17) . . ?
C8 C14 H14 103.3 . . ?
C15 C14 H14 103.3 . . ?
C12 C14 H14 103.3 . . ?
C16 C15 C14 97.52(17) . . ?
C16 C15 H15A 112.3 . . ?
C14 C15 H15A 112.3 . . ?
C16 C15 H15B 112.3 . . ?
C14 C15 H15B 112.3 . . ?
H15A C15 H15B 109.9 . . ?
C17 C16 N1 110.75(18) . . ?
C17 C16 C15 114.42(19) . . ?
N1 C16 C15 134.8(2) . . ?
C16 C17 C18 108.45(19) . . ?
C16 C17 C12 110.04(18) . . ?
C18 C17 C12 141.0(2) . . ?
C19 C18 C23 119.3(2) . . ?
C19 C18 C17 134.5(2) . . ?
C23 C18 C17 106.19(19) . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 117.1(2) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C22 C23 N1 129.8(2) . . ?
C22 C23 C18 121.9(2) . . ?
N1 C23 C18 108.27(18) . . ?
C29 C24 C25 120.4(2) . . ?
C29 C24 S1 119.34(17) . . ?
C25 C24 S1 120.18(17) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 C30 121.1(2) . . ?
C26 C27 C30 120.8(2) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C5 109.2(2) . . ?
O1 C4 C1 109.7(2) . . ?
C5 C4 C1 114.22(19) . . ?
O1 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
C1 C4 H4 107.8 . . ?
C4 C5 C6 111.61(19) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C8 112.80(19) . . ?
C5 C6 H6A 109.0 . . ?
C8 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C8 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?

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 S1 N1 C16 -19.7(2) . . . . ?
O3 S1 N1 C16 -148.76(18) . . . . ?
C24 S1 N1 C16 96.40(19) . . . . ?
O2 S1 N1 C23 170.60(18) . . . . ?
O3 S1 N1 C23 41.5(2) . . . . ?
C24 S1 N1 C23 -73.3(2) . . . . ?
C2 C1 C9 C10 65.6(3) . . . . ?
C3 C1 C9 C10 -54.9(3) . . . . ?
C4 C1 C9 C10 -170.74(19) . . . . ?
C2 C1 C9 C8 -68.7(3) . . . . ?
C3 C1 C9 C8 170.8(2) . . . . ?
C4 C1 C9 C8 55.0(2) . . . . ?
C6 C8 C9 C10 169.28(18) . . . . ?
C14 C8 C9 C10 53.7(2) . . . . ?
C7 C8 C9 C10 -68.9(2) . . . . ?
C6 C8 C9 C1 -55.6(2) . . . . ?
C14 C8 C9 C1 -171.19(18) . . . . ?
C7 C8 C9 C1 66.3(3) . . . . ?
C1 C9 C10 C11 167.17(19) . . . . ?
C8 C9 C10 C11 -57.4(3) . . . . ?
C9 C10 C11 C12 56.7(3) . . . . ?
C10 C11 C12 C17 -164.4(2) . . . . ?
C10 C11 C12 C13 73.0(2) . . . . ?
C10 C11 C12 C14 -54.0(2) . . . . ?
C6 C8 C14 C15 55.6(3) . . . . ?
C7 C8 C14 C15 -64.5(3) . . . . ?
C9 C8 C14 C15 170.95(19) . . . . ?
C6 C8 C14 C12 -171.88(18) . . . . ?
C7 C8 C14 C12 68.0(2) . . . . ?
C9 C8 C14 C12 -56.6(2) . . . . ?
C17 C12 C14 C8 -176.17(17) . . . . ?
C11 C12 C14 C8 58.6(2) . . . . ?
C13 C12 C14 C8 -65.0(2) . . . . ?
C17 C12 C14 C15 -37.2(2) . . . . ?
C11 C12 C14 C15 -162.42(17) . . . . ?
C13 C12 C14 C15 74.0(2) . . . . ?
C8 C14 C15 C16 170.11(19) . . . . ?
C12 C14 C15 C16 33.1(2) . . . . ?
C23 N1 C16 C17 -0.1(2) . . . . ?
S1 N1 C16 C17 -171.53(16) . . . . ?
C23 N1 C16 C15 -178.3(2) . . . . ?
S1 N1 C16 C15 10.3(4) . . . . ?
C14 C15 C16 C17 -16.5(2) . . . . ?
C14 C15 C16 N1 161.6(2) . . . . ?
N1 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 C18 179.19(18) . . . . ?
N1 C16 C17 C12 174.12(17) . . . . ?
C15 C16 C17 C12 -7.3(3) . . . . ?
C11 C12 C17 C16 143.0(2) . . . . ?
C13 C12 C17 C16 -92.2(2) . . . . ?
C14 C12 C17 C16 27.3(2) . . . . ?
C11 C12 C17 C18 -46.9(4) . . . . ?
C13 C12 C17 C18 77.9(3) . . . . ?
C14 C12 C17 C18 -162.6(3) . . . . ?
C16 C17 C18 C19 -178.3(2) . . . . ?
C12 C17 C18 C19 11.4(5) . . . . ?
C16 C17 C18 C23 -0.9(2) . . . . ?
C12 C17 C18 C23 -171.1(3) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 N1 -178.1(2) . . . . ?
C21 C22 C23 C18 -0.4(3) . . . . ?
C16 N1 C23 C22 177.5(2) . . . . ?
S1 N1 C23 C22 -11.1(3) . . . . ?
C16 N1 C23 C18 -0.4(2) . . . . ?
S1 N1 C23 C18 170.96(15) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
C17 C18 C23 C22 -177.4(2) . . . . ?
C19 C18 C23 N1 178.71(19) . . . . ?
C17 C18 C23 N1 0.8(2) . . . . ?
O2 S1 C24 C29 -156.69(18) . . . . ?
O3 S1 C24 C29 -22.7(2) . . . . ?
N1 S1 C24 C29 90.3(2) . . . . ?
O2 S1 C24 C25 20.6(2) . . . . ?
O3 S1 C24 C25 154.54(17) . . . . ?
N1 S1 C24 C25 -92.43(19) . . . . ?
C29 C24 C25 C26 0.2(3) . . . . ?
S1 C24 C25 C26 -177.04(17) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C25 C26 C27 C30 178.6(2) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C30 C27 C28 C29 -178.4(2) . . . . ?
C27 C28 C29 C24 -0.5(4) . . . . ?
C25 C24 C29 C28 0.0(3) . . . . ?
S1 C24 C29 C28 177.24(19) . . . . ?
C2 C1 C4 O1 -51.3(3) . . . . ?
C3 C1 C4 O1 66.0(2) . . . . ?
C9 C1 C4 O1 -177.16(18) . . . . ?
C2 C1 C4 C5 71.6(2) . . . . ?
C3 C1 C4 C5 -171.0(2) . . . . ?
C9 C1 C4 C5 -54.2(2) . . . . ?
O1 C4 C5 C6 179.5(2) . . . . ?
C1 C4 C5 C6 56.3(3) . . . . ?
C4 C5 C6 C8 -55.1(3) . . . . ?
C14 C8 C6 C5 166.42(19) . . . . ?
C7 C8 C6 C5 -71.9(2) . . . . ?
C9 C8 C6 C5 53.2(2) . . . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.045

