# 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_kb314_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2182173'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2023-06-08 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         'C31 H34 O4 S'
_chemical_formula_sum            'C31 H34 O4 S'
_chemical_formula_weight         502.64

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           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                   17.6839(9)
_cell_length_b                   11.2101(6)
_cell_length_c                   15.0773(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.593(2)
_cell_angle_gamma                90
_cell_volume                     2864.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6225
_cell_measurement_theta_min      2.403
_cell_measurement_theta_max      22.520

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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            55165
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6585
_reflns_number_gt                3360
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+1.5797P] 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         6585
_refine_ls_number_parameters     335
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_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 0.38983(5) 0.38098(7) 0.24691(5) 0.0460(2) Uani 1 1 d . . . . .
O1 O 0.27327(13) 1.11641(17) 0.24979(13) 0.0472(5) Uani 1 1 d D . . . .
H1O H 0.2977(11) 1.149(2) 0.2183(12) 0.071 Uiso 1 1 d D U . . .
O2 O 0.15110(12) 0.45349(16) 0.29124(13) 0.0434(5) Uani 1 1 d . . . . .
O3 O 0.42496(14) 0.4924(2) 0.23402(16) 0.0652(7) Uani 1 1 d . . . . .
O4 O 0.38066(14) 0.2895(2) 0.17748(14) 0.0628(7) Uani 1 1 d . . . . .
C1 C 0.24843(16) 1.0022(2) 0.25743(17) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.22390(16) 0.9774(2) 0.33622(17) 0.0323(6) Uani 1 1 d . . . . .
C3 C 0.19500(16) 0.8640(2) 0.34239(18) 0.0343(6) Uani 1 1 d . . . . .
H3 H 0.176632 0.845917 0.392783 0.041 Uiso 1 1 calc R U . . .
C4 C 0.19218(16) 0.7760(2) 0.27667(18) 0.0330(6) Uani 1 1 d . . . . .
C5 C 0.21802(16) 0.8040(2) 0.20065(18) 0.0346(6) Uani 1 1 d . . . . .
H5 H 0.215908 0.745797 0.156089 0.042 Uiso 1 1 calc R U . . .
C6 C 0.24708(15) 0.9167(2) 0.18880(17) 0.0314(6) Uani 1 1 d . . . . .
C7 C 0.22766(18) 1.0708(2) 0.41211(18) 0.0389(7) Uani 1 1 d . . . . .
C8 C 0.1673(2) 1.1691(3) 0.3733(2) 0.0572(9) Uani 1 1 d . . . . .
H8A H 0.177886 1.204281 0.320085 0.086 Uiso 1 1 calc R U . . .
H8B H 0.170868 1.229212 0.419740 0.086 Uiso 1 1 calc R U . . .
H8C H 0.115136 1.135598 0.355884 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3108(2) 1.1245(3) 0.4488(2) 0.0598(9) Uani 1 1 d . . . . .
H9A H 0.325211 1.162621 0.399007 0.090 Uiso 1 1 calc R U . . .
H9B H 0.347876 1.062291 0.474402 0.090 Uiso 1 1 calc R U . . .
H9C H 0.311067 1.182205 0.495986 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2080(2) 1.0162(3) 0.4960(2) 0.0621(10) Uani 1 1 d . . . . .
H10A H 0.155791 0.982970 0.476975 0.093 Uiso 1 1 calc R U . . .
H10B H 0.210524 1.076900 0.541662 0.093 Uiso 1 1 calc R U . . .
H10C H 0.245343 0.954375 0.522015 0.093 Uiso 1 1 calc R U . . .
C11 C 0.27643(17) 0.9442(2) 0.10375(18) 0.0393(7) Uani 1 1 d . . . . .
C12 C 0.2283(2) 1.0460(3) 0.0454(2) 0.0658(10) Uani 1 1 d . . . . .
H12A H 0.245061 1.057550 -0.009161 0.099 Uiso 1 1 calc R U . . .
H12B H 0.236523 1.118201 0.081175 0.099 Uiso 1 1 calc R U . . .
H12C H 0.173249 1.025757 0.027915 0.099 Uiso 1 1 calc R U . . .
C13 C 0.3649(2) 0.9744(3) 0.1356(2) 0.0611(10) Uani 1 1 d . . . . .
H13A H 0.383980 0.984381 0.082438 0.092 Uiso 1 1 calc R U . . .
H13B H 0.393268 0.910744 0.173323 0.092 Uiso 1 1 calc R U . . .
H13C H 0.372837 1.047010 0.170824 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2674(2) 0.8355(3) 0.0402(2) 0.0642(10) Uani 1 1 d . . . . .
H14A H 0.212663 0.813843 0.018175 0.096 Uiso 1 1 calc R U . . .
H14B H 0.296999 0.769986 0.074012 0.096 Uiso 1 1 calc R U . . .
H14C H 0.286742 0.854530 -0.011440 0.096 Uiso 1 1 calc R U . . .
C15 C 0.16234(16) 0.6558(2) 0.28755(18) 0.0353(6) Uani 1 1 d . . . . .
C16 C 0.09238(17) 0.6262(3) 0.31422(19) 0.0385(7) Uani 1 1 d . . . . .
C17 C 0.03313(18) 0.6907(3) 0.3375(2) 0.0512(8) Uani 1 1 d . . . . .
H17 H 0.033353 0.773696 0.337373 0.061 Uiso 1 1 calc R U . . .
C18 C -0.0254(2) 0.6283(3) 0.3605(3) 0.0629(10) Uani 1 1 d . . . . .
H18 H -0.064943 0.670197 0.376591 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0272(2) 0.5049(3) 0.3604(3) 0.0639(10) Uani 1 1 d . . . . .
H19 H -0.067883 0.465794 0.376294 0.077 Uiso 1 1 calc R U . . .
C20 C 0.02956(19) 0.4393(3) 0.3374(2) 0.0540(9) Uani 1 1 d . . . . .
H20 H 0.028725 0.356330 0.337141 0.065 Uiso 1 1 calc R U . . .
C21 C 0.08820(17) 0.5027(3) 0.31448(19) 0.0406(7) Uani 1 1 d . . . . .
C22 C 0.19568(17) 0.5495(2) 0.27650(19) 0.0369(7) Uani 1 1 d . . . . .
C23 C 0.26996(17) 0.5197(3) 0.26220(18) 0.0397(7) Uani 1 1 d . . . . .
H23 H 0.301602 0.582211 0.253401 0.048 Uiso 1 1 calc R U . . .
C24 C 0.29727(17) 0.4096(3) 0.26052(19) 0.0409(7) Uani 1 1 d . . . . .
H24 H 0.265733 0.345587 0.266847 0.049 Uiso 1 1 calc R U . . .
C25 C 0.44339(16) 0.3182(3) 0.35327(19) 0.0388(7) Uani 1 1 d . . . . .
C26 C 0.44468(18) 0.3748(3) 0.4353(2) 0.0484(8) Uani 1 1 d . . . . .
H26 H 0.417525 0.446062 0.434435 0.058 Uiso 1 1 calc R U . . .
C27 C 0.48651(19) 0.3248(3) 0.5180(2) 0.0525(8) Uani 1 1 d . . . . .
H27 H 0.486674 0.362491 0.572995 0.063 Uiso 1 1 calc R U . . .
C28 C 0.52829(17) 0.2199(3) 0.5216(2) 0.0488(8) Uani 1 1 d . . . . .
C29 C 0.52668(19) 0.1659(3) 0.4383(2) 0.0534(8) Uani 1 1 d . . . . .
H29 H 0.555097 0.095965 0.439018 0.064 Uiso 1 1 calc R U . . .
C30 C 0.48416(18) 0.2131(3) 0.3545(2) 0.0465(8) Uani 1 1 d . . . . .
H30 H 0.482960 0.174498 0.299559 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5728(2) 0.1666(4) 0.6130(2) 0.0761(11) Uani 1 1 d . . . . .
H31A H 0.551989 0.088881 0.619022 0.114 Uiso 1 1 calc R U . . .
H31B H 0.567344 0.216913 0.662264 0.114 Uiso 1 1 calc R U . . .
H31C H 0.627641 0.159766 0.616037 0.114 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 O3 1.433(2) . ?
S1 O4 1.441(2) . ?
S1 C24 1.737(3) . ?
S1 C25 1.760(3) . ?
O1 C1 1.369(3) . ?
O1 H1O 0.814(17) . ?
O2 C21 1.374(3) . ?
O2 C22 1.389(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.405(3) . ?
C2 C3 1.382(4) . ?
C2 C7 1.538(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C15 1.473(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C11 1.546(4) . ?
C7 C8 1.530(4) . ?
C7 C10 1.532(4) . ?
C7 C9 1.538(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.530(4) . ?
C11 C13 1.538(4) . ?
C11 C12 1.540(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C22 1.361(4) . ?
C15 C16 1.445(4) . ?
C16 C21 1.386(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C22 C23 1.430(4) . ?
C23 C24 1.328(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.378(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.375(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(4) . ?
C28 C31 1.503(4) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
O3 S1 O4 119.02(14) . . ?
O3 S1 C24 108.36(14) . . ?
O4 S1 C24 107.63(14) . . ?
O3 S1 C25 109.32(14) . . ?
O4 S1 C25 107.26(13) . . ?
C24 S1 C25 104.26(13) . . ?
C1 O1 H1O 134.9(15) . . ?
C21 O2 C22 105.5(2) . . ?
O1 C1 C2 116.1(2) . . ?
O1 C1 C6 120.9(2) . . ?
C2 C1 C6 122.9(2) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C7 120.9(2) . . ?
C1 C2 C7 122.4(2) . . ?
C2 C3 C4 122.9(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 C15 120.8(2) . . ?
C3 C4 C15 120.7(2) . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 116.9(2) . . ?
C5 C6 C11 120.7(2) . . ?
C1 C6 C11 122.4(2) . . ?
C8 C7 C10 107.8(3) . . ?
C8 C7 C9 110.2(3) . . ?
C10 C7 C9 106.2(3) . . ?
C8 C7 C2 109.2(2) . . ?
C10 C7 C2 111.7(2) . . ?
C9 C7 C2 111.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 106.6(3) . . ?
C14 C11 C12 106.9(3) . . ?
C13 C11 C12 111.2(3) . . ?
C14 C11 C6 111.1(2) . . ?
C13 C11 C6 109.8(2) . . ?
C12 C11 C6 111.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C15 C16 105.5(2) . . ?
C22 C15 C4 127.3(3) . . ?
C16 C15 C4 127.2(2) . . ?
C21 C16 C17 118.2(3) . . ?
C21 C16 C15 106.3(3) . . ?
C17 C16 C15 135.5(3) . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 116.4(3) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
O2 C21 C20 125.3(3) . . ?
O2 C21 C16 110.7(2) . . ?
C20 C21 C16 124.1(3) . . ?
C15 C22 O2 111.9(2) . . ?
C15 C22 C23 132.2(3) . . ?
O2 C22 C23 115.5(2) . . ?
C24 C23 C22 125.1(3) . . ?
C24 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C23 C24 S1 122.3(2) . . ?
C23 C24 H24 118.9 . . ?
S1 C24 H24 118.9 . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 S1 119.9(2) . . ?
C26 C25 S1 119.8(2) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.7(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 C31 120.6(3) . . ?
C29 C28 C31 121.8(3) . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C25 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 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
O1 C1 C2 C3 176.9(2) . . . . ?
C6 C1 C2 C3 -2.3(4) . . . . ?
O1 C1 C2 C7 -2.5(4) . . . . ?
C6 C1 C2 C7 178.4(3) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C7 C2 C3 C4 -178.5(3) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C4 C15 178.7(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C15 C4 C5 C6 -179.5(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C11 179.2(2) . . . . ?
O1 C1 C6 C5 -177.6(2) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
O1 C1 C6 C11 2.6(4) . . . . ?
C2 C1 C6 C11 -178.3(2) . . . . ?
C3 C2 C7 C8 -110.8(3) . . . . ?
C1 C2 C7 C8 68.5(3) . . . . ?
C3 C2 C7 C10 8.3(4) . . . . ?
C1 C2 C7 C10 -172.4(3) . . . . ?
C3 C2 C7 C9 127.0(3) . . . . ?
C1 C2 C7 C9 -53.6(4) . . . . ?
C5 C6 C11 C14 0.8(4) . . . . ?
C1 C6 C11 C14 -179.5(3) . . . . ?
C5 C6 C11 C13 -116.9(3) . . . . ?
C1 C6 C11 C13 62.8(3) . . . . ?
C5 C6 C11 C12 119.6(3) . . . . ?
C1 C6 C11 C12 -60.6(4) . . . . ?
C5 C4 C15 C22 46.5(4) . . . . ?
C3 C4 C15 C22 -133.6(3) . . . . ?
C5 C4 C15 C16 -135.0(3) . . . . ?
C3 C4 C15 C16 45.0(4) . . . . ?
C22 C15 C16 C21 -1.7(3) . . . . ?
C4 C15 C16 C21 179.6(3) . . . . ?
C22 C15 C16 C17 178.6(3) . . . . ?
C4 C15 C16 C17 -0.2(5) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C22 O2 C21 C20 -178.3(3) . . . . ?
C22 O2 C21 C16 0.2(3) . . . . ?
C19 C20 C21 O2 178.6(3) . . . . ?
C19 C20 C21 C16 0.4(5) . . . . ?
C17 C16 C21 O2 -179.3(2) . . . . ?
C15 C16 C21 O2 0.9(3) . . . . ?
C17 C16 C21 C20 -0.8(5) . . . . ?
C15 C16 C21 C20 179.4(3) . . . . ?
C16 C15 C22 O2 1.9(3) . . . . ?
C4 C15 C22 O2 -179.4(2) . . . . ?
C16 C15 C22 C23 -170.9(3) . . . . ?
C4 C15 C22 C23 7.9(5) . . . . ?
C21 O2 C22 C15 -1.4(3) . . . . ?
C21 O2 C22 C23 172.7(2) . . . . ?
C15 C22 C23 C24 173.8(3) . . . . ?
O2 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 S1 -177.6(2) . . . . ?
O3 S1 C24 C23 -2.9(3) . . . . ?
O4 S1 C24 C23 -132.8(3) . . . . ?
C25 S1 C24 C23 113.5(3) . . . . ?
O3 S1 C25 C30 -114.3(2) . . . . ?
O4 S1 C25 C30 16.0(3) . . . . ?
C24 S1 C25 C30 130.0(2) . . . . ?
O3 S1 C25 C26 65.4(3) . . . . ?
O4 S1 C25 C26 -164.2(2) . . . . ?
C24 S1 C25 C26 -50.3(3) . . . . ?
C30 C25 C26 C27 -0.5(5) . . . . ?
S1 C25 C26 C27 179.8(2) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C26 C27 C28 C31 -179.4(3) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
C31 C28 C29 C30 178.2(3) . . . . ?
C28 C29 C30 C25 1.4(5) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
S1 C25 C30 C29 179.1(2) . . . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and Dichloromethane'
####################################################################### 
# 
# 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_KB789_0m
_database_code_depnum_ccdc_archive 'CCDC 2252885'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-06-08 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         'C37 H39 N O5 S2'
_chemical_formula_sum            'C37 H39 N O5 S2'
_chemical_formula_weight         641.81

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                   10.294(2)
_cell_length_b                   19.579(4)
_cell_length_c                   17.114(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.109(8)
_cell_angle_gamma                90
_cell_volume                     3405.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6766
_cell_measurement_theta_min      2.257
_cell_measurement_theta_max      22.555

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37337
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7766
_reflns_number_gt                4068
_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 2018/2 (Sheldrick, 2018)'
_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)+(0.0445P)²+1.6167P] 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         7766
_refine_ls_number_parameters     436
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.994
_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
C1 C 0.4356(9) 0.5732(7) 0.1079(5) 0.071(3) Uani 0.53(2) 1 d G U P A 1
H1 H 0.356028 0.559519 0.122070 0.085 Uiso 0.53(2) 1 calc R U P A 1
C2 C 0.4583(9) 0.6419(6) 0.0946(8) 0.083(4) Uani 0.53(2) 1 d G U P A 1
H2 H 0.393878 0.674166 0.099824 0.100 Uiso 0.53(2) 1 calc R U P A 1
C3 C 0.5772(10) 0.6624(4) 0.0734(10) 0.091(3) Uani 0.53(2) 1 d G U P A 1
H3 H 0.592405 0.708394 0.064505 0.109 Uiso 0.53(2) 1 calc R U P A 1
C4 C 0.6735(8) 0.6143(6) 0.0656(9) 0.081(3) Uani 0.53(2) 1 d G U P A 1
H4 H 0.753083 0.627975 0.051432 0.097 Uiso 0.53(2) 1 calc R U P A 1
C5 C 0.6508(10) 0.5456(5) 0.0789(7) 0.060(3) Uani 0.53(2) 1 d G U P A 1
C6 C 0.5319(12) 0.5251(5) 0.1001(7) 0.063(2) Uani 0.53(2) 1 d G U P A 1
H6 H 0.516709 0.479099 0.108997 0.075 Uiso 0.53(2) 1 calc R U P A 1
C1D C 0.4520(12) 0.6052(9) 0.1083(6) 0.074(4) Uani 0.47(2) 1 d G U P A 2
H1D H 0.376708 0.604958 0.132064 0.089 Uiso 0.47(2) 1 calc R U P A 2
C2D C 0.4878(14) 0.6641(6) 0.0717(7) 0.090(4) Uani 0.47(2) 1 d G U P A 2
H2D H 0.436555 0.703241 0.070900 0.109 Uiso 0.47(2) 1 calc R U P A 2
C3D C 0.6003(12) 0.6644(4) 0.0362(9) 0.090(3) Uani 0.47(2) 1 d G U P A 2
H3D H 0.624335 0.703800 0.011725 0.107 Uiso 0.47(2) 1 calc R U P A 2
C4D C 0.6770(9) 0.6059(6) 0.0374(8) 0.071(3) Uani 0.47(2) 1 d G U P A 2
H4D H 0.752268 0.606077 0.013712 0.085 Uiso 0.47(2) 1 calc R U P A 2
C5D C 0.6411(12) 0.5470(5) 0.0741(8) 0.052(3) Uani 0.47(2) 1 d G U P A 2
C6D C 0.5286(12) 0.5466(7) 0.1095(8) 0.065(3) Uani 0.47(2) 1 d G U P A 2
H6D H 0.504643 0.507233 0.134052 0.078 Uiso 0.47(2) 1 calc R U P A 2
C7 C 0.9374(2) 0.55156(15) 0.17771(15) 0.0550(7) Uani 1 1 d . . . . .
C8 C 1.0269(3) 0.57350(19) 0.12950(18) 0.0735(9) Uani 1 1 d . . . . .
H8 H 1.041024 0.548570 0.085346 0.088 Uiso 1 1 calc R U . . .
C9 C 1.0934(3) 0.6335(2) 0.1500(2) 0.0809(10) Uani 1 1 d . . . . .
H9 H 1.152943 0.649456 0.118708 0.097 Uiso 1 1 calc R U . . .
C10 C 1.0740(3) 0.67039(17) 0.2157(2) 0.0744(9) Uani 1 1 d . . . . .
H10 H 1.120471 0.710790 0.227619 0.089 Uiso 1 1 calc R U . . .
C11 C 0.9874(2) 0.64874(14) 0.26408(17) 0.0601(7) Uani 1 1 d . . . . .
H11 H 0.975379 0.673718 0.308598 0.072 Uiso 1 1 calc R U . . .
C12 C 0.9182(2) 0.58839(13) 0.24453(14) 0.0485(6) Uani 1 1 d . . . . .
C13 C 0.8211(2) 0.55233(12) 0.28105(13) 0.0432(6) Uani 1 1 d . . . . .
C14 C 0.7866(2) 0.49462(13) 0.23785(13) 0.0458(6) Uani 1 1 d . . . . .
C15 C 0.7114(2) 0.44003(13) 0.26509(14) 0.0479(6) Uani 1 1 d . . . . .
H15 H 0.674054 0.451377 0.309421 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6847(2) 0.37694(14) 0.23974(15) 0.0543(7) Uani 1 1 d . . . . .
H16 H 0.716023 0.361250 0.194914 0.065 Uiso 1 1 calc R U . . .
C17 C 0.43340(14) 0.32690(9) 0.23416(10) 0.0517(6) Uani 1 1 d G . . . .
C18 C 0.36460(18) 0.38825(7) 0.22669(12) 0.0706(8) Uani 1 1 d G . . . .
H18 H 0.402378 0.427392 0.251367 0.085 Uiso 1 1 calc R U . . .
C19 C 0.23934(18) 0.39110(8) 0.18234(13) 0.0770(9) Uani 1 1 d G . . . .
H19 H 0.193311 0.432143 0.177341 0.092 Uiso 1 1 calc R U . . .
C20 C 0.18288(14) 0.33259(11) 0.14546(11) 0.0723(8) Uani 1 1 d G . . . .
C21 C 0.25168(18) 0.27124(9) 0.15293(12) 0.0801(9) Uani 1 1 d G . . . .
H21 H 0.213900 0.232101 0.128255 0.096 Uiso 1 1 calc R U . . .
C22 C 0.37694(17) 0.26840(7) 0.19728(12) 0.0674(8) Uani 1 1 d G . . . .
H22 H 0.422967 0.227350 0.202282 0.081 Uiso 1 1 calc R U . . .
C23 C 0.0453(3) 0.3361(2) 0.0977(2) 0.1137(14) Uani 1 1 d . . . . .
H23A H 0.033479 0.379224 0.070842 0.171 Uiso 1 1 calc R U . . .
H23B H -0.018637 0.331482 0.132584 0.171 Uiso 1 1 calc R U . . .
H23C H 0.034095 0.299775 0.059540 0.171 Uiso 1 1 calc R U . . .
C24 C 0.7697(2) 0.57456(11) 0.35247(13) 0.0392(5) Uani 1 1 d . . . . .
C25 C 0.6354(2) 0.58207(11) 0.35103(13) 0.0403(5) Uani 1 1 d . . . . .
H25 H 0.579188 0.572594 0.304203 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5809(2) 0.60317(11) 0.41654(13) 0.0389(5) Uani 1 1 d . . . . .
C27 C 0.6706(2) 0.61648(11) 0.48615(13) 0.0409(5) Uani 1 1 d . . . . .
C28 C 0.8077(2) 0.61122(12) 0.48980(13) 0.0419(6) Uani 1 1 d . . . . .
C29 C 0.8536(2) 0.59027(12) 0.42180(13) 0.0434(6) Uani 1 1 d . . . . .
H29 H 0.943851 0.586608 0.422665 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9046(2) 0.62622(14) 0.56639(15) 0.0572(7) Uani 1 1 d . . . . .
C31 C 1.0481(3) 0.6220(2) 0.55200(18) 0.0879(11) Uani 1 1 d . . . . .
H31A H 1.066021 0.576753 0.534993 0.132 Uiso 1 1 calc R U . . .
H31B H 1.106072 0.632438 0.600180 0.132 Uiso 1 1 calc R U . . .
H31C H 1.061821 0.654283 0.511849 0.132 Uiso 1 1 calc R U . . .
C32 C 0.8834(3) 0.69805(17) 0.5978(2) 0.0918(11) Uani 1 1 d . . . . .
H32A H 0.892583 0.731176 0.557672 0.138 Uiso 1 1 calc R U . . .
H32B H 0.947613 0.706795 0.643812 0.138 Uiso 1 1 calc R U . . .
H32C H 0.796746 0.701141 0.611556 0.138 Uiso 1 1 calc R U . . .
C33 C 0.8890(3) 0.57238(17) 0.62961(16) 0.0778(9) Uani 1 1 d . . . . .
H33A H 0.800625 0.573586 0.640932 0.117 Uiso 1 1 calc R U . . .
H33B H 0.949497 0.582039 0.677003 0.117 Uiso 1 1 calc R U . . .
H33C H 0.907113 0.527882 0.610369 0.117 Uiso 1 1 calc R U . . .
C34 C 0.4308(2) 0.61126(12) 0.41130(13) 0.0436(6) Uani 1 1 d . . . . .
C35 C 0.3942(3) 0.68473(13) 0.43102(17) 0.0631(8) Uani 1 1 d . . . . .
H35A H 0.427933 0.715976 0.395922 0.095 Uiso 1 1 calc R U . . .
H35B H 0.431632 0.695138 0.484693 0.095 Uiso 1 1 calc R U . . .
H35C H 0.300220 0.688942 0.424756 0.095 Uiso 1 1 calc R U . . .
C36 C 0.3752(2) 0.56034(13) 0.46574(16) 0.0555(7) Uani 1 1 d . . . . .
H36A H 0.282414 0.567780 0.462834 0.083 Uiso 1 1 calc R U . . .
H36B H 0.418153 0.566819 0.519237 0.083 Uiso 1 1 calc R U . . .
H36C H 0.390379 0.514571 0.449168 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3589(3) 0.59610(15) 0.32738(15) 0.0625(8) Uani 1 1 d . . . . .
H37A H 0.388614 0.627267 0.290648 0.094 Uiso 1 1 calc R U . . .
H37B H 0.265904 0.601471 0.325955 0.094 Uiso 1 1 calc R U . . .
H37C H 0.377429 0.550106 0.313121 0.094 Uiso 1 1 calc R U . . .
N1 N 0.8550(2) 0.49231(11) 0.17026(11) 0.0534(6) Uani 1 1 d . . . . .
O1 O 0.6972(3) 0.41731(11) 0.08220(11) 0.0889(7) Uani 1 1 d . . . . .
O2 O 0.8437(2) 0.49271(13) 0.02296(11) 0.0942(8) Uani 1 1 d . . . . .
O3 O 0.58641(18) 0.35251(10) 0.36590(10) 0.0669(5) Uani 1 1 d . . . . .
O4 O 0.64094(19) 0.25514(9) 0.28555(12) 0.0702(5) Uani 1 1 d . . . . .
O5 O 0.6306(2) 0.63513(11) 0.55542(10) 0.0606(5) Uani 1 1 d . . . . .
H5O H 0.554(3) 0.6361(14) 0.5532(16) 0.064(10) Uiso 1 1 d . . . . .
S1 S 0.76032(8) 0.48108(4) 0.07997(4) 0.0647(2) Uani 1 1 d . . . . .
S2 S 0.59176(7) 0.32344(3) 0.28970(4) 0.0538(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 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 S1 1.691(7) . ?
C6 H6 0.9300 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D H1D 0.9300 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9300 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9300 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9300 . ?
C5D C6D 1.3900 . ?
C5D S1 1.772(7) . ?
C6D H6D 0.9300 . ?
C7 C12 1.392(4) . ?
C7 C8 1.399(4) . ?
C7 N1 1.430(3) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.445(3) . ?
C13 C14 1.366(3) . ?
C13 C24 1.472(3) . ?
C14 C15 1.440(3) . ?
C14 N1 1.447(3) . ?
C15 C16 1.323(3) . ?
C15 H15 0.9300 . ?
C16 S2 1.733(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 S2 1.7535(15) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 C23 1.521(3) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.386(3) . ?
C24 C29 1.387(3) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.411(3) . ?
C26 C34 1.542(3) . ?
C27 O5 1.365(3) . ?
C27 C28 1.407(3) . ?
C28 C29 1.385(3) . ?
C28 C30 1.545(3) . ?
C29 H29 0.9300 . ?
C30 C32 1.533(4) . ?
C30 C33 1.537(4) . ?
C30 C31 1.538(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.536(3) . ?
C34 C37 1.537(3) . ?
C34 C35 1.538(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 S1 1.706(2) . ?
O1 S1 1.411(2) . ?
O2 S1 1.416(2) . ?
O3 S2 1.4317(18) . ?
O4 S2 1.4357(19) . ?
O5 H5O 0.78(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 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 S1 126.5(7) . . ?
C6 C5 S1 113.3(7) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D H1D 120.0 . . ?
C6D C1D H1D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D S1 113.5(7) . . ?
C6D C5D S1 126.1(7) . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C12 C7 C8 121.2(3) . . ?
C12 C7 N1 109.5(2) . . ?
C8 C7 N1 129.3(3) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C11 120.2(2) . . ?
C7 C12 C13 107.5(2) . . ?
C11 C12 C13 132.3(2) . . ?
C14 C13 C12 108.0(2) . . ?
C14 C13 C24 126.7(2) . . ?
C12 C13 C24 125.4(2) . . ?
C13 C14 C15 123.1(2) . . ?
C13 C14 N1 109.9(2) . . ?
C15 C14 N1 126.2(2) . . ?
C16 C15 C14 132.9(2) . . ?
C16 C15 H15 113.5 . . ?
C14 C15 H15 113.5 . . ?
C15 C16 S2 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
S2 C16 H16 119.9 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 S2 119.98(10) . . ?
C22 C17 S2 120.02(10) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C23 120.4(2) . . ?
C19 C20 C23 119.6(2) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.4(2) . . ?
C25 C24 C13 120.3(2) . . ?
C29 C24 C13 121.3(2) . . ?
C24 C25 C26 123.0(2) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 116.2(2) . . ?
C25 C26 C34 120.75(19) . . ?
C27 C26 C34 123.1(2) . . ?
O5 C27 C28 114.8(2) . . ?
O5 C27 C26 122.4(2) . . ?
C28 C27 C26 122.8(2) . . ?
C29 C28 C27 117.2(2) . . ?
C29 C28 C30 120.6(2) . . ?
C27 C28 C30 122.2(2) . . ?
C28 C29 C24 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C24 C29 H29 118.8 . . ?
C32 C30 C33 110.2(3) . . ?
C32 C30 C31 107.4(3) . . ?
C33 C30 C31 106.6(2) . . ?
C32 C30 C28 111.3(2) . . ?
C33 C30 C28 110.0(2) . . ?
C31 C30 C28 111.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C37 105.7(2) . . ?
C36 C34 C35 110.3(2) . . ?
C37 C34 C35 106.7(2) . . ?
C36 C34 C26 111.35(19) . . ?
C37 C34 C26 111.4(2) . . ?
C35 C34 C26 111.19(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 N1 C14 105.08(19) . . ?
C7 N1 S1 115.52(16) . . ?
C14 N1 S1 116.57(17) . . ?
C27 O5 H5O 114(2) . . ?
O1 S1 O2 119.53(15) . . ?
O1 S1 C5 110.6(4) . . ?
O2 S1 C5 110.4(4) . . ?
O1 S1 N1 106.81(12) . . ?
O2 S1 N1 106.35(13) . . ?
C5 S1 N1 101.4(4) . . ?
O1 S1 C5D 109.2(4) . . ?
O2 S1 C5D 109.5(4) . . ?
N1 S1 C5D 104.4(4) . . ?
O3 S2 O4 118.69(12) . . ?
O3 S2 C16 108.24(12) . . ?
O4 S2 C16 108.18(12) . . ?
O3 S2 C17 108.17(10) . . ?
O4 S2 C17 108.30(10) . . ?
C16 S2 C17 104.35(11) . . ?

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 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 S1 -174.3(9) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
S1 C5 C6 C1 175.0(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D S1 -172.9(9) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
S1 C5D C6D C1D 172.0(10) . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
N1 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
N1 C7 C12 C11 -179.6(2) . . . . ?
C8 C7 C12 C13 -179.7(2) . . . . ?
N1 C7 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C7 C12 C13 C14 1.6(3) . . . . ?
C11 C12 C13 C14 -179.0(3) . . . . ?
C7 C12 C13 C24 -178.6(2) . . . . ?
C11 C12 C13 C24 0.8(4) . . . . ?
C12 C13 C14 C15 167.7(2) . . . . ?
C24 C13 C14 C15 -12.1(4) . . . . ?
C12 C13 C14 N1 -2.4(3) . . . . ?
C24 C13 C14 N1 177.8(2) . . . . ?
C13 C14 C15 C16 -168.0(3) . . . . ?
N1 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 S2 178.5(2) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
S2 C17 C18 C19 179.67(14) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 179.4(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C23 C20 C21 C22 -179.4(3) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
S2 C17 C22 C21 -179.67(14) . . . . ?
C14 C13 C24 C25 -55.1(3) . . . . ?
C12 C13 C24 C25 125.1(2) . . . . ?
C14 C13 C24 C29 126.7(3) . . . . ?
C12 C13 C24 C29 -53.1(3) . . . . ?
C29 C24 C25 C26 -1.5(3) . . . . ?
C13 C24 C25 C26 -179.7(2) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C24 C25 C26 C34 179.4(2) . . . . ?
C25 C26 C27 O5 -177.6(2) . . . . ?
C34 C26 C27 O5 2.6(3) . . . . ?
C25 C26 C27 C28 2.0(3) . . . . ?
C34 C26 C27 C28 -177.8(2) . . . . ?
O5 C27 C28 C29 178.0(2) . . . . ?
C26 C27 C28 C29 -1.7(3) . . . . ?
O5 C27 C28 C30 -0.6(3) . . . . ?
C26 C27 C28 C30 179.8(2) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C30 C28 C29 C24 178.3(2) . . . . ?
C25 C24 C29 C28 1.8(3) . . . . ?
C13 C24 C29 C28 -179.9(2) . . . . ?
C29 C28 C30 C32 125.7(3) . . . . ?
C27 C28 C30 C32 -55.9(3) . . . . ?
C29 C28 C30 C33 -111.9(3) . . . . ?
C27 C28 C30 C33 66.6(3) . . . . ?
C29 C28 C30 C31 6.0(3) . . . . ?
C27 C28 C30 C31 -175.6(2) . . . . ?
C25 C26 C34 C36 115.6(2) . . . . ?
C27 C26 C34 C36 -64.6(3) . . . . ?
C25 C26 C34 C37 -2.2(3) . . . . ?
C27 C26 C34 C37 177.6(2) . . . . ?
C25 C26 C34 C35 -121.0(2) . . . . ?
C27 C26 C34 C35 58.8(3) . . . . ?
C12 C7 N1 C14 -1.2(3) . . . . ?
C8 C7 N1 C14 178.3(2) . . . . ?
C12 C7 N1 S1 128.72(18) . . . . ?
C8 C7 N1 S1 -51.8(3) . . . . ?
C13 C14 N1 C7 2.3(3) . . . . ?
C15 C14 N1 C7 -167.5(2) . . . . ?
C13 C14 N1 S1 -127.08(19) . . . . ?
C15 C14 N1 S1 63.2(3) . . . . ?
C4 C5 S1 O1 -170.2(7) . . . . ?
C6 C5 S1 O1 15.1(6) . . . . ?
C4 C5 S1 O2 -35.7(8) . . . . ?
C6 C5 S1 O2 149.7(5) . . . . ?
C4 C5 S1 N1 76.7(8) . . . . ?
C6 C5 S1 N1 -97.9(5) . . . . ?
C7 N1 S1 O1 174.31(18) . . . . ?
C14 N1 S1 O1 -61.6(2) . . . . ?
C7 N1 S1 O2 45.6(2) . . . . ?
C14 N1 S1 O2 169.75(19) . . . . ?
C7 N1 S1 C5 -69.8(4) . . . . ?
C14 N1 S1 C5 54.3(4) . . . . ?
C7 N1 S1 C5D -70.1(4) . . . . ?
C14 N1 S1 C5D 54.0(4) . . . . ?
C4D C5D S1 O1 -153.0(6) . . . . ?
C6D C5D S1 O1 34.6(9) . . . . ?
C4D C5D S1 O2 -20.4(8) . . . . ?
C6D C5D S1 O2 167.2(7) . . . . ?
C4D C5D S1 N1 93.1(7) . . . . ?
C6D C5D S1 N1 -79.3(8) . . . . ?
C15 C16 S2 O3 -15.2(3) . . . . ?
C15 C16 S2 O4 -145.0(2) . . . . ?
C15 C16 S2 C17 99.9(2) . . . . ?
C18 C17 S2 O3 51.89(15) . . . . ?
C22 C17 S2 O3 -128.44(13) . . . . ?
C18 C17 S2 O4 -178.27(13) . . . . ?
C22 C17 S2 O4 1.40(15) . . . . ?
C18 C17 S2 C16 -63.20(15) . . . . ?
C22 C17 S2 C16 116.47(14) . . . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.041


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile and Hexane (1:1)'
