# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_KA648_0m
_database_code_depnum_ccdc_archive 'CCDC 2041259'
loop_
_audit_author_name
_audit_author_address
'B. Sridhar'
;Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-18 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         'C27 H25 N O5 S'
_chemical_formula_sum            'C27 H25 N O5 S'
_chemical_formula_weight         475.54

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      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                   18.0027(3)
_cell_length_b                   17.5394(3)
_cell_length_c                   7.63400(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.6110(8)
_cell_angle_gamma                90
_cell_volume                     2409.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7996
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27855
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         26.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4856
_reflns_number_gt                3334
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+1.3747P] 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         4856
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
C1 C 0.76782(13) 0.53204(14) 0.6337(4) 0.0336(6) Uani 1 1 d . . . . .
C2 C 0.79392(13) 0.46269(14) 0.5953(4) 0.0362(6) Uani 1 1 d . . . . .
C3 C 0.77505(15) 0.41009(16) 0.7417(4) 0.0467(7) Uani 1 1 d . . . . .
C4 C 0.73428(18) 0.45547(18) 0.8771(4) 0.0557(9) Uani 1 1 d . . . . .
H4A H 0.761595 0.455174 0.988416 0.067 Uiso 1 1 calc R U . . .
H4AB H 0.685208 0.434358 0.894117 0.067 Uiso 1 1 calc R U . . .
C5 C 0.72868(15) 0.53578(16) 0.8044(4) 0.0394(7) Uani 1 1 d . . . . .
H5 H 0.754591 0.571362 0.884038 0.047 Uiso 1 1 calc R U . . .
C6 C 0.76400(13) 0.60251(14) 0.5224(3) 0.0319(6) Uani 1 1 d . . . . .
H6 H 0.781417 0.589581 0.405634 0.038 Uiso 1 1 calc R U . . .
C7 C 0.64973(15) 0.56280(17) 0.7690(4) 0.0437(7) Uani 1 1 d . . . . .
H7A H 0.622022 0.523407 0.706410 0.052 Uiso 1 1 calc R U . . .
H7AB H 0.625843 0.571786 0.879394 0.052 Uiso 1 1 calc R U . . .
C8 C 0.83239(14) 0.43795(15) 0.4377(4) 0.0388(7) Uani 1 1 d . . . . .
C9 C 0.81720(16) 0.36726(17) 0.3608(5) 0.0509(8) Uani 1 1 d . . . . .
H9 H 0.783389 0.334617 0.412053 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8514(2) 0.3453(2) 0.2108(5) 0.0638(10) Uani 1 1 d . . . . .
H10 H 0.840204 0.298122 0.160926 0.077 Uiso 1 1 calc R U . . .
C11 C 0.9017(2) 0.3919(2) 0.1341(5) 0.0676(10) Uani 1 1 d . . . . .
H11 H 0.924443 0.376620 0.032043 0.081 Uiso 1 1 calc R U . . .
C12 C 0.91889(19) 0.4622(2) 0.2086(5) 0.0622(9) Uani 1 1 d . . . . .
H12 H 0.953549 0.493918 0.157465 0.075 Uiso 1 1 calc R U . . .
C13 C 0.88411(16) 0.48459(17) 0.3591(4) 0.0478(8) Uani 1 1 d . . . . .
H13 H 0.895537 0.531739 0.408634 0.057 Uiso 1 1 calc R U . . .
C14 C 0.81179(13) 0.66786(14) 0.5954(3) 0.0313(6) Uani 1 1 d . . . . .
C15 C 0.87953(14) 0.65288(15) 0.6762(4) 0.0377(6) Uani 1 1 d . . . . .
H15 H 0.893579 0.602481 0.695469 0.045 Uiso 1 1 calc R U . . .
C16 C 0.92731(14) 0.71067(16) 0.7295(4) 0.0407(7) Uani 1 1 d . . . . .
H16 H 0.972815 0.699115 0.783798 0.049 Uiso 1 1 calc R U . . .
C17 C 0.90689(14) 0.78569(15) 0.7013(4) 0.0374(6) Uani 1 1 d . . . . .
C18 C 0.83795(14) 0.80159(15) 0.6251(4) 0.0384(7) Uani 1 1 d . . . . .
H18 H 0.823145 0.851995 0.609726 0.046 Uiso 1 1 calc R U . . .
C19 C 0.79129(14) 0.74373(14) 0.5722(4) 0.0350(6) Uani 1 1 d . . . . .
H19 H 0.745370 0.755357 0.520026 0.042 Uiso 1 1 calc R U . . .
C20 C 1.02117(16) 0.8338(2) 0.8239(5) 0.0610(9) Uani 1 1 d . . . . .
H20A H 1.050755 0.803641 0.747529 0.092 Uiso 1 1 calc R U . . .
H20B H 1.015002 0.807120 0.932250 0.092 Uiso 1 1 calc R U . . .
H20C H 1.045567 0.881639 0.846719 0.092 Uiso 1 1 calc R U . . .
C21 C 0.55438(14) 0.64572(15) 0.3483(4) 0.0377(6) Uani 1 1 d . . . . .
C22 C 0.56153(16) 0.72134(17) 0.3026(4) 0.0494(8) Uani 1 1 d . . . . .
H22 H 0.607274 0.740517 0.269948 0.059 Uiso 1 1 calc R U . . .
C23 C 0.50045(18) 0.76795(19) 0.3057(5) 0.0580(9) Uani 1 1 d . . . . .
H23 H 0.505361 0.819074 0.275919 0.070 Uiso 1 1 calc R U . . .
C24 C 0.43151(17) 0.74054(19) 0.3524(4) 0.0542(8) Uani 1 1 d . . . . .
C25 C 0.42601(16) 0.6642(2) 0.3954(4) 0.0564(9) Uani 1 1 d . . . . .
H25 H 0.380070 0.644489 0.425068 0.068 Uiso 1 1 calc R U . . .
C26 C 0.48643(15) 0.61679(17) 0.3953(4) 0.0486(8) Uani 1 1 d . . . . .
H26 H 0.481791 0.565791 0.426550 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3652(2) 0.7925(2) 0.3604(6) 0.0871(13) Uani 1 1 d . . . . .
H27A H 0.377325 0.841174 0.311108 0.131 Uiso 1 1 calc R U . . .
H27B H 0.351680 0.799076 0.480173 0.131 Uiso 1 1 calc R U . . .
H27C H 0.324270 0.770500 0.294821 0.131 Uiso 1 1 calc R U . . .
S1 S 0.63231(4) 0.58590(4) 0.34712(9) 0.0360(2) Uani 1 1 d . . . . .
O1 O 0.78858(13) 0.34281(12) 0.7508(3) 0.0686(7) Uani 1 1 d . . . . .
O2 O 0.64831(10) 0.63228(10) 0.6663(2) 0.0401(5) Uani 1 1 d . . . . .
O3 O 0.95051(11) 0.84736(11) 0.7428(3) 0.0540(6) Uani 1 1 d . . . . .
O4 O 0.67357(11) 0.59644(12) 0.1926(3) 0.0520(6) Uani 1 1 d . . . . .
O5 O 0.60983(11) 0.51022(11) 0.3904(3) 0.0509(5) Uani 1 1 d . . . . .
N1 N 0.68525(11) 0.62746(12) 0.5046(3) 0.0321(5) Uani 1 1 d . . . . .


_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
C1 C2 1.340(4) . ?
C1 C6 1.500(4) . ?
C1 C5 1.500(4) . ?
C2 C8 1.470(4) . ?
C2 C3 1.496(4) . ?
C3 O1 1.206(3) . ?
C3 C4 1.511(4) . ?
C4 C5 1.516(4) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 C7 1.515(4) . ?
C5 H5 0.9800 . ?
C6 N1 1.486(3) . ?
C6 C14 1.529(3) . ?
C6 H6 0.9800 . ?
C7 O2 1.449(3) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C8 C13 1.389(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.376(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 O3 1.369(3) . ?
C17 C18 1.384(4) . ?
C18 C19 1.371(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O3 1.419(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.378(4) . ?
C21 C26 1.381(4) . ?
C21 S1 1.752(3) . ?
C22 C23 1.371(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C27 1.505(5) . ?
C25 C26 1.369(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
S1 O4 1.423(2) . ?
S1 O5 1.429(2) . ?
S1 N1 1.680(2) . ?
O2 N1 1.421(3) . ?

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
C2 C1 C6 129.4(3) . . ?
C2 C1 C5 114.0(2) . . ?
C6 C1 C5 116.2(2) . . ?
C1 C2 C8 128.6(3) . . ?
C1 C2 C3 107.9(3) . . ?
C8 C2 C3 123.5(2) . . ?
O1 C3 C2 126.6(3) . . ?
O1 C3 C4 125.2(3) . . ?
C2 C3 C4 108.1(2) . . ?
C3 C4 C5 105.5(2) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4AB 110.6 . . ?
C5 C4 H4AB 110.6 . . ?
H4A C4 H4AB 108.8 . . ?
C1 C5 C7 108.6(2) . . ?
C1 C5 C4 104.4(2) . . ?
C7 C5 C4 114.1(2) . . ?
C1 C5 H5 109.8 . . ?
C7 C5 H5 109.8 . . ?
C4 C5 H5 109.8 . . ?
N1 C6 C1 108.8(2) . . ?
N1 C6 C14 109.77(19) . . ?
C1 C6 C14 113.2(2) . . ?
N1 C6 H6 108.3 . . ?
C1 C6 H6 108.3 . . ?
C14 C6 H6 108.3 . . ?
O2 C7 C5 111.2(2) . . ?
O2 C7 H7A 109.4 . . ?
C5 C7 H7A 109.4 . . ?
O2 C7 H7AB 109.4 . . ?
C5 C7 H7AB 109.4 . . ?
H7A C7 H7AB 108.0 . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 C2 121.1(2) . . ?
C9 C8 C2 121.0(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 117.9(2) . . ?
C15 C14 C6 120.2(2) . . ?
C19 C14 C6 121.7(2) . . ?
C14 C15 C16 121.9(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O3 C17 C16 124.6(2) . . ?
O3 C17 C18 116.1(2) . . ?
C16 C17 C18 119.3(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 S1 119.6(2) . . ?
C26 C21 S1 119.8(2) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C27 121.0(3) . . ?
C23 C24 C27 121.1(3) . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 S1 O5 118.04(13) . . ?
O4 S1 N1 103.76(11) . . ?
O5 S1 N1 113.35(12) . . ?
O4 S1 C21 111.29(13) . . ?
O5 S1 C21 108.85(12) . . ?
N1 S1 C21 100.06(12) . . ?
N1 O2 C7 114.72(18) . . ?
C17 O3 C20 118.1(2) . . ?
O2 N1 C6 113.99(19) . . ?
O2 N1 S1 112.19(14) . . ?
C6 N1 S1 117.27(16) . . ?

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
C6 C1 C2 C8 6.0(4) . . . . ?
C5 C1 C2 C8 177.7(2) . . . . ?
C6 C1 C2 C3 -172.0(2) . . . . ?
C5 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 O1 178.6(3) . . . . ?
C8 C2 C3 O1 0.4(4) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C8 C2 C3 C4 -178.5(2) . . . . ?
O1 C3 C4 C5 -178.0(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C1 C5 C7 -121.2(3) . . . . ?
C6 C1 C5 C7 51.7(3) . . . . ?
C2 C1 C5 C4 0.9(3) . . . . ?
C6 C1 C5 C4 173.8(2) . . . . ?
C3 C4 C5 C1 -1.1(3) . . . . ?
C3 C4 C5 C7 117.4(3) . . . . ?
C2 C1 C6 N1 121.5(3) . . . . ?
C5 C1 C6 N1 -50.0(3) . . . . ?
C2 C1 C6 C14 -116.1(3) . . . . ?
C5 C1 C6 C14 72.4(3) . . . . ?
C1 C5 C7 O2 -51.7(3) . . . . ?
C4 C5 C7 O2 -167.7(2) . . . . ?
C1 C2 C8 C13 39.2(4) . . . . ?
C3 C2 C8 C13 -143.0(3) . . . . ?
C1 C2 C8 C9 -139.8(3) . . . . ?
C3 C2 C8 C9 38.0(4) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
C2 C8 C9 C10 178.0(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C2 C8 C13 C12 -178.4(3) . . . . ?
N1 C6 C14 C15 158.7(2) . . . . ?
C1 C6 C14 C15 36.9(3) . . . . ?
N1 C6 C14 C19 -25.9(3) . . . . ?
C1 C6 C14 C19 -147.7(2) . . . . ?
C19 C14 C15 C16 -1.6(4) . . . . ?
C6 C14 C15 C16 174.0(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 O3 -177.7(3) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
O3 C17 C18 C19 177.3(2) . . . . ?
C16 C17 C18 C19 -2.3(4) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C15 C14 C19 C18 1.3(4) . . . . ?
C6 C14 C19 C18 -174.3(2) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
S1 C21 C22 C23 -179.3(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 C27 178.3(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C27 C24 C25 C26 -177.5(3) . . . . ?
C24 C25 C26 C21 -1.1(5) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
S1 C21 C26 C25 -179.9(2) . . . . ?
C22 C21 S1 O4 -45.4(3) . . . . ?
C26 C21 S1 O4 134.8(2) . . . . ?
C22 C21 S1 O5 -177.1(2) . . . . ?
C26 C21 S1 O5 3.0(3) . . . . ?
C22 C21 S1 N1 63.8(3) . . . . ?
C26 C21 S1 N1 -116.1(2) . . . . ?
C5 C7 O2 N1 55.9(3) . . . . ?
C16 C17 O3 C20 -1.4(4) . . . . ?
C18 C17 O3 C20 179.0(3) . . . . ?
C7 O2 N1 C6 -55.6(3) . . . . ?
C7 O2 N1 S1 80.8(2) . . . . ?
C1 C6 N1 O2 49.7(3) . . . . ?
C14 C6 N1 O2 -74.7(2) . . . . ?
C1 C6 N1 S1 -84.3(2) . . . . ?
C14 C6 N1 S1 151.27(17) . . . . ?
O4 S1 N1 O2 171.73(16) . . . . ?
O5 S1 N1 O2 -59.01(18) . . . . ?
C21 S1 N1 O2 56.70(17) . . . . ?
O4 S1 N1 C6 -53.5(2) . . . . ?
O5 S1 N1 C6 75.8(2) . . . . ?
C21 S1 N1 C6 -168.51(18) . . . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.064

