# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_KA718_0m
_database_code_depnum_ccdc_archive 'CCDC 2117832'
loop_
_audit_author_name
_audit_author_address
'Dr. Jagadeesh Babu'
;Centre for X ray Crystallography, CSIR Indian Institute of Chemical Technology (CSIR IICT)
India
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-04-04 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         'C25 H32 O5 S'
_chemical_formula_sum            'C25 H32 O5 S'
_chemical_formula_weight         444.56

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.981(6)
_cell_length_b                   7.258(3)
_cell_length_c                   14.162(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.073(12)
_cell_angle_gamma                90
_cell_volume                     1125.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.884
_cell_measurement_theta_max      27.547

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26732
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3942
_reflns_number_gt                3565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0457P)²+0.1198P] 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 1474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3942
_refine_ls_number_parameters     283
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_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 0.8968(3) 0.4519(5) 0.6569(2) 0.0565(8) Uani 1 1 d . . . . .
C2 C 0.8386(2) 0.6079(4) 0.60482(18) 0.0440(6) Uani 1 1 d . . . . .
C3 C 0.8768(3) 0.7613(5) 0.6475(2) 0.0561(8) Uani 1 1 d . . . . .
H3 H 0.853296 0.879636 0.628801 0.067 Uiso 1 1 calc R U . . .
C4 C 0.9627(3) 0.7165(6) 0.7297(2) 0.0682(10) Uani 1 1 d . . . . .
H4A H 1.042170 0.770906 0.722359 0.082 Uiso 1 1 calc R U . . .
H4AB H 0.932060 0.761597 0.787952 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7488(2) 0.5740(4) 0.52173(18) 0.0384(6) Uani 1 1 d . . . . .
H5 H 0.696378 0.470862 0.537478 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8078(2) 0.5262(4) 0.42860(18) 0.0392(6) Uani 1 1 d . . . . .
H6A H 0.892217 0.566324 0.430974 0.047 Uiso 1 1 calc R U . . .
H6AB H 0.804377 0.394757 0.416348 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7291(2) 0.6336(3) 0.35259(17) 0.0341(5) Uani 1 1 d . . . . .
H7 H 0.782037 0.672801 0.303489 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6965(2) 0.8049(3) 0.40985(17) 0.0384(6) Uani 1 1 d . . . . .
C9 C 0.8032(3) 0.9396(4) 0.4220(2) 0.0562(8) Uani 1 1 d . . . . .
H9A H 0.819075 0.990592 0.361560 0.084 Uiso 1 1 calc R U . . .
H9B H 0.874456 0.875874 0.448049 0.084 Uiso 1 1 calc R U . . .
H9C H 0.783077 1.036974 0.464042 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5833(2) 0.9098(3) 0.37213(19) 0.0430(6) Uani 1 1 d . . . . .
H10A H 0.551445 0.976736 0.424304 0.052 Uiso 1 1 calc R U . . .
H10B H 0.607770 1.000144 0.326703 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4805(2) 0.7948(3) 0.32508(19) 0.0406(6) Uani 1 1 d . . . . .
H11A H 0.419410 0.874780 0.293869 0.049 Uiso 1 1 calc R U . . .
H11B H 0.441862 0.723137 0.372442 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5325(2) 0.6657(3) 0.25245(17) 0.0330(5) Uani 1 1 d . . . . .
H12 H 0.586218 0.744179 0.217394 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6194(2) 0.5234(3) 0.30363(16) 0.0319(5) Uani 1 1 d . . . . .
C14 C 0.5564(2) 0.4052(3) 0.37591(18) 0.0381(6) Uani 1 1 d . . . . .
H14A H 0.491977 0.334804 0.343846 0.057 Uiso 1 1 calc R U . . .
H14B H 0.522888 0.483864 0.422006 0.057 Uiso 1 1 calc R U . . .
H14C H 0.614888 0.323101 0.407014 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6700(2) 0.3959(3) 0.22854(18) 0.0392(6) Uani 1 1 d . . . . .
H15A H 0.722538 0.467098 0.190090 0.047 Uiso 1 1 calc R U . . .
H15B H 0.719371 0.300514 0.260287 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5698(2) 0.3054(3) 0.16404(18) 0.0415(6) Uani 1 1 d . . . . .
H16A H 0.606225 0.225754 0.118821 0.050 Uiso 1 1 calc R U . . .
H16B H 0.518180 0.230530 0.201546 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4931(2) 0.4531(4) 0.11163(17) 0.0374(6) Uani 1 1 d . . . . .
H17 H 0.548711 0.522513 0.073768 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4346(2) 0.5936(3) 0.17573(16) 0.0342(5) Uani 1 1 d . . . . .
C19 C 0.3882(3) 0.7578(4) 0.11436(19) 0.0506(7) Uani 1 1 d . . . . .
H19A H 0.456496 0.824897 0.093256 0.076 Uiso 1 1 calc R U . . .
H19B H 0.340239 0.837594 0.151090 0.076 Uiso 1 1 calc R U . . .
H19C H 0.338775 0.713247 0.060507 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3237(2) 0.5023(4) 0.21652(18) 0.0399(6) Uani 1 1 d . . . . .
H20A H 0.350770 0.402086 0.258179 0.048 Uiso 1 1 calc R U . . .
H20B H 0.281509 0.591630 0.253310 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3007(2) 0.2981(4) 0.08851(18) 0.0394(6) Uani 1 1 d . . . . .
H21 H 0.328412 0.196683 0.130412 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2108(2) 0.2270(4) 0.01340(18) 0.0416(6) Uani 1 1 d . . . . .
C23 C 0.1388(2) 0.0754(5) 0.0185(2) 0.0525(7) Uani 1 1 d . . . . .
H23 H 0.144293 -0.007161 0.068814 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0545(3) 0.0571(5) -0.0616(2) 0.0614(9) Uani 1 1 d . . . . .
H24 H -0.001623 -0.038574 -0.069374 0.074 Uiso 1 1 calc R U . . .
C25 C 0.0645(3) 0.1915(5) -0.1243(2) 0.0608(9) Uani 1 1 d . . . . .
H25 H 0.016374 0.200060 -0.180856 0.073 Uiso 1 1 calc R U . . .
O1 O 0.8862(3) 0.2885(4) 0.64297(18) 0.0793(7) Uani 1 1 d . . . . .
O2 O 0.9704(2) 0.5204(4) 0.73051(15) 0.0709(7) Uani 1 1 d . . . . .
O3 O 0.67323(16) 0.7306(2) 0.50208(12) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.40102(14) 0.3728(3) 0.04533(11) 0.0418(4) Uani 1 1 d . . . . .
O5 O 0.24194(15) 0.4328(3) 0.14115(12) 0.0426(4) Uani 1 1 d . . . . .
S1 S 0.17587(8) 0.34700(12) -0.08936(5) 0.0580(2) 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 O1 1.207(4) . ?
C1 O2 1.366(4) . ?
C1 C2 1.472(4) . ?
C2 C3 1.321(4) . ?
C2 C5 1.501(4) . ?
C3 C4 1.481(4) . ?
C3 H3 0.9300 . ?
C4 O2 1.426(5) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 O3 1.423(3) . ?
C5 C6 1.549(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.543(4) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 C8 1.541(3) . ?
C7 C13 1.566(3) . ?
C7 H7 0.9800 . ?
C8 O3 1.453(3) . ?
C8 C10 1.522(4) . ?
C8 C9 1.526(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.519(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.531(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.551(3) . ?
C12 C18 1.563(3) . ?
C12 H12 0.9800 . ?
C13 C14 1.537(3) . ?
C13 C15 1.542(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.528(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.523(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O4 1.452(3) . ?
C17 C18 1.536(3) . ?
C17 H17 0.9800 . ?
C18 C20 1.534(3) . ?
C18 C19 1.540(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O5 1.437(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O4 1.406(3) . ?
C21 O5 1.413(3) . ?
C21 C22 1.491(4) . ?
C21 H21 0.9800 . ?
C22 C23 1.360(4) . ?
C22 S1 1.716(3) . ?
C23 C24 1.418(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.329(5) . ?
C24 H24 0.9300 . ?
C25 S1 1.711(4) . ?
C25 H25 0.9300 . ?

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
O1 C1 O2 121.8(3) . . ?
O1 C1 C2 129.8(3) . . ?
O2 C1 C2 108.4(3) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 C5 131.8(3) . . ?
C1 C2 C5 120.3(3) . . ?
C2 C3 C4 109.8(3) . . ?
C2 C3 H3 125.1 . . ?
C4 C3 H3 125.1 . . ?
O2 C4 C3 105.1(3) . . ?
O2 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
O2 C4 H4AB 110.7 . . ?
C3 C4 H4AB 110.7 . . ?
H4A C4 H4AB 108.8 . . ?
O3 C5 C2 111.3(2) . . ?
O3 C5 C6 106.6(2) . . ?
C2 C5 C6 114.4(2) . . ?
O3 C5 H5 108.1 . . ?
C2 C5 H5 108.1 . . ?
C6 C5 H5 108.1 . . ?
C7 C6 C5 103.5(2) . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6AB 111.1 . . ?
C5 C6 H6AB 111.1 . . ?
H6A C6 H6AB 109.0 . . ?
C8 C7 C6 100.37(19) . . ?
C8 C7 C13 116.5(2) . . ?
C6 C7 C13 115.2(2) . . ?
C8 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C13 C7 H7 108.1 . . ?
O3 C8 C10 108.0(2) . . ?
O3 C8 C9 108.6(2) . . ?
C10 C8 C9 108.7(2) . . ?
O3 C8 C7 103.64(18) . . ?
C10 C8 C7 115.7(2) . . ?
C9 C8 C7 111.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 116.2(2) . . ?
C11 C10 H10A 108.2 . . ?
C8 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C8 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 C12 109.3(2) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 C13 109.9(2) . . ?
C11 C12 C18 113.6(2) . . ?
C13 C12 C18 118.2(2) . . ?
C11 C12 H12 104.6 . . ?
C13 C12 H12 104.6 . . ?
C18 C12 H12 104.6 . . ?
C14 C13 C15 109.0(2) . . ?
C14 C13 C12 113.04(19) . . ?
C15 C13 C12 108.49(19) . . ?
C14 C13 C7 111.01(19) . . ?
C15 C13 C7 107.97(18) . . ?
C12 C13 C7 107.16(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 113.00(19) . . ?
C16 C15 H15A 109.0 . . ?
C13 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C13 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 109.8(2) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O4 C17 C16 111.6(2) . . ?
O4 C17 C18 110.29(19) . . ?
C16 C17 C18 114.8(2) . . ?
O4 C17 H17 106.5 . . ?
C16 C17 H17 106.5 . . ?
C18 C17 H17 106.5 . . ?
C20 C18 C17 108.2(2) . . ?
C20 C18 C19 107.9(2) . . ?
C17 C18 C19 108.4(2) . . ?
C20 C18 C12 114.05(19) . . ?
C17 C18 C12 109.69(19) . . ?
C19 C18 C12 108.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C18 110.0(2) . . ?
O5 C20 H20A 109.7 . . ?
C18 C20 H20A 109.7 . . ?
O5 C20 H20B 109.7 . . ?
C18 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O4 C21 O5 111.3(2) . . ?
O4 C21 C22 108.8(2) . . ?
O5 C21 C22 108.17(19) . . ?
O4 C21 H21 109.5 . . ?
O5 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C23 C22 C21 126.9(3) . . ?
C23 C22 S1 111.1(2) . . ?
C21 C22 S1 121.8(2) . . ?
C22 C23 C24 112.5(3) . . ?
C22 C23 H23 123.8 . . ?
C24 C23 H23 123.8 . . ?
C25 C24 C23 112.7(3) . . ?
C25 C24 H24 123.7 . . ?
C23 C24 H24 123.7 . . ?
C24 C25 S1 112.5(2) . . ?
C24 C25 H25 123.8 . . ?
S1 C25 H25 123.8 . . ?
C1 O2 C4 109.0(3) . . ?
C5 O3 C8 109.57(18) . . ?
C21 O4 C17 113.88(19) . . ?
C21 O5 C20 110.51(18) . . ?
C25 S1 C22 91.30(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
O1 C1 C2 C3 178.9(4) . . . . ?
O2 C1 C2 C3 -0.4(3) . . . . ?
O1 C1 C2 C5 1.5(5) . . . . ?
O2 C1 C2 C5 -177.9(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C5 C2 C3 C4 177.4(3) . . . . ?
C2 C3 C4 O2 -0.1(4) . . . . ?
C3 C2 C5 O3 -16.9(4) . . . . ?
C1 C2 C5 O3 159.8(2) . . . . ?
C3 C2 C5 C6 104.0(3) . . . . ?
C1 C2 C5 C6 -79.2(3) . . . . ?
O3 C5 C6 C7 -15.8(3) . . . . ?
C2 C5 C6 C7 -139.4(2) . . . . ?
C5 C6 C7 C8 33.5(2) . . . . ?
C5 C6 C7 C13 -92.4(2) . . . . ?
C6 C7 C8 O3 -40.1(2) . . . . ?
C13 C7 C8 O3 85.0(2) . . . . ?
C6 C7 C8 C10 -158.1(2) . . . . ?
C13 C7 C8 C10 -33.0(3) . . . . ?
C6 C7 C8 C9 76.7(2) . . . . ?
C13 C7 C8 C9 -158.2(2) . . . . ?
O3 C8 C10 C11 -82.0(3) . . . . ?
C9 C8 C10 C11 160.3(2) . . . . ?
C7 C8 C10 C11 33.6(3) . . . . ?
C8 C10 C11 C12 -49.5(3) . . . . ?
C10 C11 C12 C13 65.8(2) . . . . ?
C10 C11 C12 C18 -159.3(2) . . . . ?
C11 C12 C13 C14 59.0(3) . . . . ?
C18 C12 C13 C14 -73.6(3) . . . . ?
C11 C12 C13 C15 180.0(2) . . . . ?
C18 C12 C13 C15 47.4(3) . . . . ?
C11 C12 C13 C7 -63.7(2) . . . . ?
C18 C12 C13 C7 163.74(19) . . . . ?
C8 C7 C13 C14 -76.7(2) . . . . ?
C6 C7 C13 C14 40.5(3) . . . . ?
C8 C7 C13 C15 163.86(19) . . . . ?
C6 C7 C13 C15 -79.0(2) . . . . ?
C8 C7 C13 C12 47.2(2) . . . . ?
C6 C7 C13 C12 164.34(19) . . . . ?
C14 C13 C15 C16 69.2(3) . . . . ?
C12 C13 C15 C16 -54.2(3) . . . . ?
C7 C13 C15 C16 -170.1(2) . . . . ?
C13 C15 C16 C17 60.1(3) . . . . ?
C15 C16 C17 O4 176.69(19) . . . . ?
C15 C16 C17 C18 -56.9(3) . . . . ?
O4 C17 C18 C20 50.0(3) . . . . ?
C16 C17 C18 C20 -77.1(3) . . . . ?
O4 C17 C18 C19 -66.7(3) . . . . ?
C16 C17 C18 C19 166.2(2) . . . . ?
O4 C17 C18 C12 174.98(19) . . . . ?
C16 C17 C18 C12 47.9(3) . . . . ?
C11 C12 C18 C20 -53.7(3) . . . . ?
C13 C12 C18 C20 77.3(3) . . . . ?
C11 C12 C18 C17 -175.18(19) . . . . ?
C13 C12 C18 C17 -44.3(3) . . . . ?
C11 C12 C18 C19 66.6(3) . . . . ?
C13 C12 C18 C19 -162.5(2) . . . . ?
C17 C18 C20 O5 -54.9(3) . . . . ?
C19 C18 C20 O5 62.2(3) . . . . ?
C12 C18 C20 O5 -177.2(2) . . . . ?
O4 C21 C22 C23 144.7(3) . . . . ?
O5 C21 C22 C23 -94.2(3) . . . . ?
O4 C21 C22 S1 -41.8(3) . . . . ?
O5 C21 C22 S1 79.2(2) . . . . ?
C21 C22 C23 C24 173.9(3) . . . . ?
S1 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 S1 -0.2(4) . . . . ?
O1 C1 O2 C4 -179.1(3) . . . . ?
C2 C1 O2 C4 0.4(3) . . . . ?
C3 C4 O2 C1 -0.2(3) . . . . ?
C2 C5 O3 C8 115.3(2) . . . . ?
C6 C5 O3 C8 -10.2(3) . . . . ?
C10 C8 O3 C5 155.5(2) . . . . ?
C9 C8 O3 C5 -86.8(3) . . . . ?
C7 C8 O3 C5 32.2(2) . . . . ?
O5 C21 O4 C17 58.7(3) . . . . ?
C22 C21 O4 C17 177.8(2) . . . . ?
C16 C17 O4 C21 75.7(3) . . . . ?
C18 C17 O4 C21 -53.1(3) . . . . ?
O4 C21 O5 C20 -62.2(3) . . . . ?
C22 C21 O5 C20 178.4(2) . . . . ?
C18 C20 O5 C21 61.2(3) . . . . ?
C24 C25 S1 C22 0.1(3) . . . . ?
C23 C22 S1 C25 0.0(2) . . . . ?
C21 C22 S1 C25 -174.4(2) . . . . ?

_refine_diff_density_max         0.151
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043

