# 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_xxx
_database_code_depnum_ccdc_archive 'CCDC 2102357'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR CDRI, Lucknow
India
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H16 O4 S'
_chemical_formula_weight         268.32

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'
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4




loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.572(2)
_cell_length_b                   18.599(7)
_cell_length_c                   18.753(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.336(8)
_cell_angle_gamma                90.00
_cell_volume                     1941.8(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1853
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.4

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.9097
_exptl_absorpt_correction_T_max  0.9949

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;

_diffrn_reflns_number            12093
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1532
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.42
_reflns_number_total             5586
_reflns_number_gt                2944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  "PLATON (Spek, 2003)'"



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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0734P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(14)
_refine_ls_number_reflns         5586
_refine_ls_number_parameters     487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.021(2) 0.8858(7) 0.9609(5) 0.095(4) Uani 1 1 d . . .
H1A H 0.0696 0.9284 0.9727 0.142 Uiso 1 1 calc R . .
H1B H -0.0379 0.8573 1.0031 0.142 Uiso 1 1 calc R . .
H1C H -0.1774 0.8992 0.9419 0.142 Uiso 1 1 calc R . .
C2 C 0.1092(17) 0.8422(6) 0.9054(5) 0.058(3) Uani 1 1 d . . .
C3 C 0.0142(16) 0.7781(6) 0.8818(5) 0.062(3) Uani 1 1 d . . .
H3 H -0.1298 0.7620 0.8993 0.074 Uiso 1 1 calc R . .
C4 C 0.1285(14) 0.7378(5) 0.8327(5) 0.051(2) Uani 1 1 d . . .
H4 H 0.0634 0.6939 0.8182 0.061 Uiso 1 1 calc R . .
C5 C 0.3415(13) 0.7615(5) 0.8040(4) 0.041(2) Uani 1 1 d . . .
C6 C 0.4353(16) 0.8253(5) 0.8261(5) 0.052(2) Uani 1 1 d . . .
H6 H 0.5780 0.8416 0.8078 0.062 Uiso 1 1 calc R . .
C7 C 0.3207(16) 0.8663(5) 0.8757(5) 0.064(3) Uani 1 1 d . . .
H7 H 0.3849 0.9105 0.8895 0.076 Uiso 1 1 calc R . .
C8 C 0.2809(12) 0.6596(5) 0.6978(4) 0.039(2) Uani 1 1 d . . .
C9 C 0.2768(13) 0.5894(5) 0.7103(4) 0.043(2) Uani 1 1 d . . .
H9 H 0.3881 0.5718 0.7443 0.051 Uiso 1 1 calc R . .
C10 C -0.0774(13) 0.5723(4) 0.6388(4) 0.0357(19) Uani 1 1 d . . .
H10 H -0.1942 0.5888 0.6729 0.043 Uiso 1 1 calc R . .
C11 C -0.0029(13) 0.6354(4) 0.5950(4) 0.040(2) Uani 1 1 d . . .
H11 H -0.1454 0.6554 0.5698 0.048 Uiso 1 1 calc R . .
C12 C 0.1072(13) 0.6932(4) 0.6450(4) 0.039(2) Uani 1 1 d . . .
H12 H -0.0237 0.7136 0.6719 0.047 Uiso 1 1 calc R . .
C13 C -0.1875(14) 0.5110(4) 0.5958(5) 0.049(2) Uani 1 1 d . . .
H13A H -0.0859 0.4997 0.5565 0.059 Uiso 1 1 calc R . .
H13B H -0.1961 0.4686 0.6258 0.059 Uiso 1 1 calc R . .
C14 C 0.1052(19) 1.0793(6) 0.0501(6) 0.090(4) Uani 1 1 d . . .
H14A H -0.0309 1.0934 0.0766 0.136 Uiso 1 1 calc R . .
H14B H 0.0507 1.0585 0.0055 0.136 Uiso 1 1 calc R . .
H14C H 0.2023 1.1207 0.0412 0.136 Uiso 1 1 calc R . .
C15 C 0.2520(16) 1.0248(5) 0.0925(5) 0.059(3) Uani 1 1 d . . .
C16 C 0.1820(15) 1.0036(5) 0.1591(5) 0.051(2) Uani 1 1 d . . .
H16 H 0.0426 1.0227 0.1771 0.062 Uiso 1 1 calc R . .
C17 C 0.3134(13) 0.9554(5) 0.1988(5) 0.047(2) Uani 1 1 d . . .
H17 H 0.2603 0.9420 0.2433 0.057 Uiso 1 1 calc R . .
C18 C 0.5212(14) 0.9258(4) 0.1754(4) 0.042(2) Uani 1 1 d . . .
C19 C 0.5939(16) 0.9459(6) 0.1080(5) 0.062(3) Uani 1 1 d . . .
H19 H 0.7319 0.9262 0.0897 0.074 Uiso 1 1 calc R . .
C20 C 0.4573(19) 0.9959(6) 0.0683(5) 0.071(3) Uani 1 1 d . . .
H20 H 0.5087 1.0098 0.0238 0.086 Uiso 1 1 calc R . .
C21 C 0.5377(13) 0.8360(5) 0.2928(4) 0.039(2) Uani 1 1 d . . .
C22 C 0.5593(13) 0.8670(5) 0.3561(5) 0.045(2) Uani 1 1 d . . .
H22 H 0.6641 0.9058 0.3605 0.054 Uiso 1 1 calc R . .
C23 C 0.3116(13) 0.7802(5) 0.4112(4) 0.039(2) Uani 1 1 d . . .
H23 H 0.1844 0.7827 0.4457 0.046 Uiso 1 1 calc R . .
C24 C 0.1921(13) 0.7732(5) 0.3380(4) 0.044(2) Uani 1 1 d . . .
H21 H 0.0796 0.8133 0.3311 0.053 Uiso 1 1 calc R . .
C25 C 0.3662(14) 0.7751(5) 0.2779(4) 0.044(2) Uani 1 1 d . . .
H25A H 0.2773 0.7838 0.2325 0.053 Uiso 1 1 calc R . .
C26 C 0.4796(14) 0.7206(4) 0.4347(4) 0.044(2) Uani 1 1 d . . .
H26A H 0.4008 0.6746 0.4273 0.052 Uiso 1 1 calc R . .
H26B H 0.6212 0.7216 0.4062 0.052 Uiso 1 1 calc R . .
C27 C 0.5623(17) 0.2228(6) 0.9609(5) 0.088(4) Uani 1 1 d . . .
H27A H 0.6405 0.2683 0.9681 0.131 Uiso 1 1 calc R . .
H27B H 0.5488 0.1990 1.0059 0.131 Uiso 1 1 calc R . .
H27C H 0.4049 0.2303 0.9394 0.131 Uiso 1 1 calc R . .
C28 C 0.7087(14) 0.1766(5) 0.9120(5) 0.050(2) Uani 1 1 d . . .
C29 C 0.9216(14) 0.2043(5) 0.8849(4) 0.052(2) Uani 1 1 d . . .
H29 H 0.9733 0.2501 0.8982 0.063 Uiso 1 1 calc R . .
C30 C 1.0531(14) 0.1644(5) 0.8393(4) 0.048(2) Uani 1 1 d . . .
H30 H 1.1916 0.1838 0.8210 0.057 Uiso 1 1 calc R . .
C31 C 0.9825(13) 0.0953(5) 0.8199(4) 0.039(2) Uani 1 1 d . . .
C32 C 0.7728(13) 0.0671(4) 0.8457(4) 0.041(2) Uani 1 1 d . . .
H32 H 0.7214 0.0213 0.8325 0.049 Uiso 1 1 calc R . .
C33 C 0.6399(15) 0.1089(5) 0.8918(5) 0.054(2) Uani 1 1 d . . .
H33 H 0.4997 0.0899 0.9094 0.065 Uiso 1 1 calc R . .
C34 C 0.9673(13) -0.0051(5) 0.7102(5) 0.041(2) Uani 1 1 d . . .
C35 C 0.9567(14) -0.0765(5) 0.7177(4) 0.043(2) Uani 1 1 d . . .
H35 H 1.0539 -0.0966 0.7539 0.052 Uiso 1 1 calc R . .
C36 C 0.6880(13) -0.0926(5) 0.6160(4) 0.039(2) Uani 1 1 d . . .
H36 H 0.5452 -0.1224 0.6067 0.047 Uiso 1 1 calc R . .
C37 C 0.6025(14) -0.0162(4) 0.6334(4) 0.041(2) Uani 1 1 d . . .
H37 H 0.5032 -0.0196 0.6752 0.049 Uiso 1 1 calc R . .
C38 C 0.8160(12) 0.0331(4) 0.6534(4) 0.039(2) Uani 1 1 d . . .
H45 H 0.7554 0.0781 0.6732 0.047 Uiso 1 1 calc R . .
C39 C 0.8449(14) -0.0990(4) 0.5522(4) 0.041(2) Uani 1 1 d . . .
H39A H 0.7700 -0.0735 0.5120 0.049 Uiso 1 1 calc R . .
H39B H 0.9993 -0.0768 0.5634 0.049 Uiso 1 1 calc R . .
O1 O 0.1257(8) 0.5406(3) 0.6783(3) 0.0456(14) Uani 1 1 d . . .
O2 O -0.4207(9) 0.5287(3) 0.5685(3) 0.0565(17) Uani 1 1 d . . .
H2A H -0.4134 0.5642 0.5428 0.085 Uiso 1 1 calc R . .
O3 O 0.1682(8) 0.6156(3) 0.5437(3) 0.0420(14) Uani 1 1 d . . .
H8 H 0.2009 0.5728 0.5481 0.063 Uiso 1 1 calc R . .
O4 O 0.2113(9) 0.7505(3) 0.6067(3) 0.0453(15) Uani 1 1 d . . .
H4A H 0.1103 0.7677 0.5786 0.068 Uiso 1 1 calc R . .
O5 O 0.4437(9) 0.8478(3) 0.4152(3) 0.0441(14) Uani 1 1 d . . .
O6 O 0.5490(9) 0.7290(3) 0.5086(3) 0.0491(16) Uani 1 1 d . . .
H6A H 0.4293 0.7274 0.5326 0.074 Uiso 1 1 calc R . .
O7 O 0.0569(9) 0.7078(3) 0.3352(3) 0.0583(17) Uani 1 1 d . . .
H14 H 0.0719 0.6871 0.3737 0.088 Uiso 1 1 calc R . .
O8 O 0.4983(10) 0.7102(3) 0.2732(3) 0.0600(17) Uani 1 1 d . . .
H8A H 0.6416 0.7184 0.2809 0.090 Uiso 1 1 calc R . .
O9 O 0.8190(10) -0.1225(3) 0.6779(3) 0.0508(15) Uani 1 1 d . . .
O10 O 0.8804(9) -0.1722(3) 0.5330(3) 0.0501(16) Uani 1 1 d . . .
H10A H 0.7505 -0.1906 0.5220 0.075 Uiso 1 1 calc R . .
O11 O 0.4549(9) 0.0097(3) 0.5763(3) 0.0550(17) Uani 1 1 d . . .
H11A H 0.5074 0.0483 0.5625 0.082 Uiso 1 1 calc R . .
O12 O 0.9603(8) 0.0495(3) 0.5939(3) 0.0483(15) Uani 1 1 d . . .
H12A H 1.0972 0.0345 0.6018 0.072 Uiso 1 1 calc R . .
S1 S 0.5056(4) 0.71052(15) 0.74240(13) 0.0571(7) Uani 1 1 d . . .
S2 S 0.7185(4) 0.86743(13) 0.22407(13) 0.0547(7) Uani 1 1 d . . .
S3 S 1.1715(3) 0.04462(14) 0.76353(13) 0.0535(7) 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 1.528(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.369(13) . ?
C2 C7 1.398(13) . ?
C3 C4 1.365(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(12) . ?
C5 S1 1.776(8) . ?
C6 C7 1.378(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.326(10) . ?
C8 C12 1.494(10) . ?
C8 S1 1.754(8) . ?
C9 O1 1.361(10) . ?
C9 H9 0.9300 . ?
C10 O1 1.452(9) . ?
C10 C11 1.500(10) . ?
C10 C13 1.513(10) . ?
C10 H10 0.9800 . ?
C11 O3 1.429(9) . ?
C11 C12 1.539(11) . ?
C11 H11 0.9800 . ?
C12 O4 1.422(8) . ?
C12 H12 0.9800 . ?
C13 O2 1.416(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.508(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.359(13) . ?
C15 C16 1.381(12) . ?
C16 C17 1.362(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(11) . ?
C18 S2 1.771(9) . ?
C19 C20 1.398(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.322(10) . ?
C21 C25 1.500(11) . ?
C21 S2 1.767(8) . ?
C22 O5 1.352(9) . ?
C22 H22 0.9300 . ?
C23 O5 1.457(9) . ?
C23 C26 1.504(10) . ?
C23 C24 1.508(11) . ?
C23 H23 0.9800 . ?
C24 O7 1.430(9) . ?
C24 C25 1.517(11) . ?
C24 H21 0.9800 . ?
C25 O8 1.419(10) . ?
C25 H25A 0.9800 . ?
C26 O6 1.433(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.518(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.366(12) . ?
C28 C29 1.407(11) . ?
C29 C30 1.368(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 S3 1.790(8) . ?
C32 C33 1.397(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.337(10) . ?
C34 C38 1.509(11) . ?
C34 S3 1.749(8) . ?
C35 O9 1.352(9) . ?
C35 H35 0.9300 . ?
C36 O9 1.456(9) . ?
C36 C39 1.515(10) . ?
C36 C37 1.538(11) . ?
C36 H36 0.9800 . ?
C37 O11 1.408(9) . ?
C37 C38 1.537(10) . ?
C37 H37 0.9800 . ?
C38 O12 1.435(8) . ?
C38 H45 0.9800 . ?
C39 O10 1.424(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O2 H2A 0.8200 . ?
O3 H8 0.8200 . ?
O4 H4A 0.8200 . ?
O6 H6A 0.8200 . ?
O7 H14 0.8200 . ?
O8 H8A 0.8200 . ?
O10 H10A 0.8200 . ?
O11 H11A 0.8200 . ?
O12 H12A 0.8200 . ?

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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.1(9) . . ?
C3 C2 C1 119.6(10) . . ?
C7 C2 C1 122.2(10) . . ?
C4 C3 C2 120.8(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.9(9) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.9(8) . . ?
C6 C5 S1 117.7(7) . . ?
C4 C5 S1 123.4(7) . . ?
C5 C6 C7 120.5(8) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.8(9) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C12 120.9(7) . . ?
C9 C8 S1 117.7(6) . . ?
C12 C8 S1 121.3(6) . . ?
C8 C9 O1 126.3(7) . . ?
C8 C9 H9 116.8 . . ?
O1 C9 H9 116.8 . . ?
O1 C10 C11 111.7(6) . . ?
O1 C10 C13 104.9(6) . . ?
C11 C10 C13 114.4(7) . . ?
O1 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C13 C10 H10 108.6 . . ?
O3 C11 C10 112.0(6) . . ?
O3 C11 C12 109.2(6) . . ?
C10 C11 C12 108.9(7) . . ?
O3 C11 H11 108.9 . . ?
C10 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
O4 C12 C8 112.5(6) . . ?
O4 C12 C11 112.1(6) . . ?
C8 C12 C11 110.1(6) . . ?
O4 C12 H12 107.3 . . ?
C8 C12 H12 107.3 . . ?
C11 C12 H12 107.3 . . ?
O2 C13 C10 111.3(6) . . ?
O2 C13 H13A 109.4 . . ?
C10 C13 H13A 109.4 . . ?
O2 C13 H13B 109.4 . . ?
C10 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.5(9) . . ?
C20 C15 C14 122.4(10) . . ?
C16 C15 C14 120.0(9) . . ?
C17 C16 C15 121.2(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 122.1(9) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 117.6(8) . . ?
C17 C18 S2 126.6(7) . . ?
C19 C18 S2 115.7(6) . . ?
C18 C19 C20 119.3(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 122.2(9) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C22 C21 C25 122.0(8) . . ?
C22 C21 S2 118.5(7) . . ?
C25 C21 S2 119.5(6) . . ?
C21 C22 O5 126.3(8) . . ?
C21 C22 H22 116.8 . . ?
O5 C22 H22 116.8 . . ?
O5 C23 C26 108.3(6) . . ?
O5 C23 C24 108.9(6) . . ?
C26 C23 C24 116.7(7) . . ?
O5 C23 H23 107.5 . . ?
C26 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
O7 C24 C23 108.6(7) . . ?
O7 C24 C25 110.2(7) . . ?
C23 C24 C25 113.7(6) . . ?
O7 C24 H21 108.0 . . ?
C23 C24 H21 108.0 . . ?
C25 C24 H21 108.0 . . ?
O8 C25 C21 109.0(6) . . ?
O8 C25 C24 112.0(7) . . ?
C21 C25 C24 107.6(7) . . ?
O8 C25 H25A 109.4 . . ?
C21 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O6 C26 C23 110.1(6) . . ?
O6 C26 H26A 109.6 . . ?
C23 C26 H26A 109.6 . . ?
O6 C26 H26B 109.6 . . ?
C23 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.9(9) . . ?
C33 C28 C27 122.6(8) . . ?
C29 C28 C27 119.5(9) . . ?
C30 C29 C28 120.6(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.9(8) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.5(8) . . ?
C32 C31 S3 122.1(7) . . ?
C30 C31 S3 118.4(6) . . ?
C31 C32 C33 118.8(8) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C28 C33 C32 122.3(8) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C38 121.1(7) . . ?
C35 C34 S3 119.7(7) . . ?
C38 C34 S3 119.1(6) . . ?
C34 C35 O9 126.6(8) . . ?
C34 C35 H35 116.7 . . ?
O9 C35 H35 116.7 . . ?
O9 C36 C39 108.2(6) . . ?
O9 C36 C37 109.5(6) . . ?
C39 C36 C37 115.7(7) . . ?
O9 C36 H36 107.7 . . ?
C39 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
O11 C37 C38 113.9(7) . . ?
O11 C37 C36 109.4(6) . . ?
C38 C37 C36 111.1(6) . . ?
O11 C37 H37 107.4 . . ?
C38 C37 H37 107.4 . . ?
C36 C37 H37 107.4 . . ?
O12 C38 C34 109.6(6) . . ?
O12 C38 C37 112.9(6) . . ?
C34 C38 C37 107.2(7) . . ?
O12 C38 H45 109.0 . . ?
C34 C38 H45 109.0 . . ?
C37 C38 H45 109.0 . . ?
O10 C39 C36 111.5(7) . . ?
O10 C39 H39A 109.3 . . ?
C36 C39 H39A 109.3 . . ?
O10 C39 H39B 109.3 . . ?
C36 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C9 O1 C10 114.2(6) . . ?
C13 O2 H2A 109.5 . . ?
C11 O3 H8 109.5 . . ?
C12 O4 H4A 109.5 . . ?
C22 O5 C23 116.2(6) . . ?
C26 O6 H6A 109.5 . . ?
C24 O7 H14 109.5 . . ?
C25 O8 H8A 109.5 . . ?
C35 O9 C36 117.0(6) . . ?
C39 O10 H10A 109.5 . . ?
C37 O11 H11A 109.5 . . ?
C38 O12 H12A 109.5 . . ?
C8 S1 C5 102.8(4) . . ?
C21 S2 C18 102.6(4) . . ?
C34 S3 C31 103.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 2.6(14) . . . . ?
C1 C2 C3 C4 -179.4(9) . . . . ?
C2 C3 C4 C5 -1.7(14) . . . . ?
C3 C4 C5 C6 0.6(13) . . . . ?
C3 C4 C5 S1 177.6(7) . . . . ?
C4 C5 C6 C7 -0.6(13) . . . . ?
S1 C5 C6 C7 -177.8(7) . . . . ?
C5 C6 C7 C2 1.6(14) . . . . ?
C3 C2 C7 C6 -2.6(14) . . . . ?
C1 C2 C7 C6 179.4(9) . . . . ?
C12 C8 C9 O1 0.9(12) . . . . ?
S1 C8 C9 O1 -176.3(6) . . . . ?
O1 C10 C11 O3 60.3(8) . . . . ?
C13 C10 C11 O3 -58.6(8) . . . . ?
O1 C10 C11 C12 -60.7(8) . . . . ?
C13 C10 C11 C12 -179.6(6) . . . . ?
C9 C8 C12 O4 -143.9(7) . . . . ?
S1 C8 C12 O4 33.2(9) . . . . ?
C9 C8 C12 C11 -18.1(10) . . . . ?
S1 C8 C12 C11 159.0(5) . . . . ?
O3 C11 C12 O4 49.5(8) . . . . ?
C10 C11 C12 O4 172.1(6) . . . . ?
O3 C11 C12 C8 -76.5(8) . . . . ?
C10 C11 C12 C8 46.1(8) . . . . ?
O1 C10 C13 O2 165.1(6) . . . . ?
C11 C10 C13 O2 -72.2(8) . . . . ?
C20 C15 C16 C17 -0.3(14) . . . . ?
C14 C15 C16 C17 -179.0(9) . . . . ?
C15 C16 C17 C18 0.5(14) . . . . ?
C16 C17 C18 C19 -1.1(13) . . . . ?
C16 C17 C18 S2 175.4(7) . . . . ?
C17 C18 C19 C20 1.5(13) . . . . ?
S2 C18 C19 C20 -175.4(8) . . . . ?
C16 C15 C20 C19 0.8(16) . . . . ?
C14 C15 C20 C19 179.4(10) . . . . ?
C18 C19 C20 C15 -1.4(16) . . . . ?
C25 C21 C22 O5 2.9(12) . . . . ?
S2 C21 C22 O5 -176.9(6) . . . . ?
O5 C23 C24 O7 -178.2(5) . . . . ?
C26 C23 C24 O7 58.9(8) . . . . ?
O5 C23 C24 C25 58.7(9) . . . . ?
C26 C23 C24 C25 -64.2(10) . . . . ?
C22 C21 C25 O8 -106.4(8) . . . . ?
S2 C21 C25 O8 73.4(8) . . . . ?
C22 C21 C25 C24 15.2(11) . . . . ?
S2 C21 C25 C24 -165.0(6) . . . . ?
O7 C24 C25 O8 -48.1(8) . . . . ?
C23 C24 C25 O8 74.1(9) . . . . ?
O7 C24 C25 C21 -167.8(6) . . . . ?
C23 C24 C25 C21 -45.6(10) . . . . ?
O5 C23 C26 O6 65.7(7) . . . . ?
C24 C23 C26 O6 -171.0(6) . . . . ?
C33 C28 C29 C30 0.6(13) . . . . ?
C27 C28 C29 C30 -178.2(8) . . . . ?
C28 C29 C30 C31 -1.3(13) . . . . ?
C29 C30 C31 C32 1.6(12) . . . . ?
C29 C30 C31 S3 -176.9(6) . . . . ?
C30 C31 C32 C33 -1.1(11) . . . . ?
S3 C31 C32 C33 177.3(6) . . . . ?
C29 C28 C33 C32 -0.1(13) . . . . ?
C27 C28 C33 C32 178.6(8) . . . . ?
C31 C32 C33 C28 0.4(13) . . . . ?
C38 C34 C35 O9 0.4(13) . . . . ?
S3 C34 C35 O9 -176.0(6) . . . . ?
O9 C36 C37 O11 -173.9(6) . . . . ?
C39 C36 C37 O11 63.5(8) . . . . ?
O9 C36 C37 C38 59.6(8) . . . . ?
C39 C36 C37 C38 -63.0(8) . . . . ?
C35 C34 C38 O12 -100.6(9) . . . . ?
S3 C34 C38 O12 75.8(8) . . . . ?
C35 C34 C38 C37 22.2(10) . . . . ?
S3 C34 C38 C37 -161.4(5) . . . . ?
O11 C37 C38 O12 -54.1(8) . . . . ?
C36 C37 C38 O12 69.9(8) . . . . ?
O11 C37 C38 C34 -174.9(6) . . . . ?
C36 C37 C38 C34 -50.9(8) . . . . ?
O9 C36 C39 O10 66.8(8) . . . . ?
C37 C36 C39 O10 -169.9(6) . . . . ?
C8 C9 O1 C10 -13.6(11) . . . . ?
C11 C10 O1 C9 43.9(8) . . . . ?
C13 C10 O1 C9 168.3(6) . . . . ?
C21 C22 O5 C23 9.8(11) . . . . ?
C26 C23 O5 C22 88.9(7) . . . . ?
C24 C23 O5 C22 -38.9(8) . . . . ?
C34 C35 O9 C36 7.0(11) . . . . ?
C39 C36 O9 C35 90.7(8) . . . . ?
C37 C36 O9 C35 -36.2(8) . . . . ?
C9 C8 S1 C5 -109.9(7) . . . . ?
C12 C8 S1 C5 72.9(7) . . . . ?
C6 C5 S1 C8 -153.8(7) . . . . ?
C4 C5 S1 C8 29.1(8) . . . . ?
C22 C21 S2 C18 -98.3(7) . . . . ?
C25 C21 S2 C18 82.0(7) . . . . ?
C17 C18 S2 C21 18.1(9) . . . . ?
C19 C18 S2 C21 -165.3(7) . . . . ?
C35 C34 S3 C31 -112.0(7) . . . . ?
C38 C34 S3 C31 71.5(7) . . . . ?
C32 C31 S3 C34 36.6(7) . . . . ?
C30 C31 S3 C34 -144.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.42
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.067


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#                         END of data
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