# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_DP03128-S3_a
_database_code_depnum_ccdc_archive 'CCDC 2441977'
loop_
_audit_author_name
_audit_author_address
'Dipun Kumar Penthi'
;IIT Bhubaneswar
India
;
_audit_update_record             
;
2025-04-08 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_audit_creation_method           'APEX6 v2024.9-0'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'4-chloro-2-((3,5-di-tert-butyl-4-hydroxyphenyl)(isopropylsulfonyl)methyl)phenyl acetate'
_chemical_name_common            ?
_chemical_formula_sum            'C52 H68 Cl2 O10 S2'

loop_
_chemical_formula_moiety
'C26 H34 Cl O5 S'

_chemical_formula_weight         988.08
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.0409(12)
_cell_length_b                   19.190(3)
_cell_length_c                   24.995(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5295.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.2736
_cell_measurement_theta_max      26.111
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8963
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           0.8
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;[mo_DP03128_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 50.00 
mm theta=   6.489 deg phi= 360.000 deg omega= 272.717 deg chi=  22.000 deg, 
width=   0.600, images= 600, first=   1, secs/image=  10.000, secs/degree=  
16.667, wavelength= 0.71073, kilovolts=  50.000, milliamps=   0.800, 
temperature=     n/a]
[mo_DP03128_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 50.00
 mm theta=   6.489 deg phi= 360.000 deg omega=   4.536 deg chi= -44.500 deg, 
width=   0.600, images= 207, first=   1, secs/image=  10.000, secs/degree=  
16.667, wavelength= 0.71073, kilovolts=  50.000, milliamps=   0.800, 
temperature=     n/a]
[mo_DP03128_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 50.00
 mm theta=   6.489 deg phi= 153.000 deg omega=   4.536 deg chi= -44.500 deg, 
width=   0.600, images= 207, first=   1, secs/image=  10.000, secs/degree=  
16.667, wavelength= 0.71073, kilovolts=  50.000, milliamps=   0.800, 
temperature=     n/a]
;
_diffrn_measurement_bruker_total_exposure_time 10140.0
_diffrn_reflns_number            108253
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         28.518
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  321.415
_diffrn_reflns_bruker_number_gt  53488
_reflns_number_total             13329
_reflns_number_gt                8447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000
_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       ?
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0636P)²+1.1641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13329
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 50.00153 6.4885 272.717 359.9999 22.00002 0.6 600 10.0 0.71073 50.0 0.8 0.0
Omega 50.0004 6.4885 4.536041 359.9997 -44.50009999999997 0.6 207 10.0 0.71073
50.0 0.8 0.0
Omega 50.0004 6.4885 4.536041 152.9997 -44.50009999999997 0.6 207 10.0 0.71073
50.0 0.8 0.0

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
Cl1 Cl 0.64682(19) 0.31690(8) 0.60181(6) 0.0903(5) Uani 1 1 d . . . . .
Cl2 Cl 1.14446(16) 0.31334(8) 0.05453(7) 0.0851(5) Uani 1 1 d . . . . .
S1 S 0.50643(9) 0.38190(6) 0.39284(4) 0.0419(3) Uani 1 1 d . . . . .
S2 S 1.00880(10) 0.37937(6) 0.26258(4) 0.0476(3) Uani 1 1 d . . . . .
O1 O 0.5676(3) 0.57290(16) 0.48200(15) 0.0589(9) Uani 1 1 d . . . . .
O2 O 0.4656(3) 0.4037(2) 0.34141(12) 0.0655(10) Uani 1 1 d . . . . .
O3 O 0.4572(3) 0.31883(16) 0.41496(14) 0.0550(8) Uani 1 1 d . . . . .
O4 O -0.0288(3) 0.49578(17) 0.46727(14) 0.0593(9) Uani 1 1 d . . . . .
O5 O 0.7603(4) 0.6013(3) 0.4700(3) 0.142(3) Uani 1 1 d . . . . .
O6 O 1.0712(3) 0.57101(15) 0.17298(13) 0.0506(8) Uani 1 1 d . . . . .
O7 O 0.9597(3) 0.3977(2) 0.31365(14) 0.0786(12) Uani 1 1 d . . . . .
O8 O 0.9690(3) 0.31581(18) 0.23832(16) 0.0700(11) Uani 1 1 d . . . . .
O9 O 0.4734(3) 0.49690(16) 0.19251(15) 0.0593(9) Uani 1 1 d . . . . .
O10 O 1.2669(4) 0.5932(2) 0.1883(2) 0.0982(16) Uani 1 1 d . . . . .
C1 C 0.1462(5) 0.3076(3) 0.5248(2) 0.0693(15) Uani 1 1 d . . . . .
H18 H 0.181726 0.286795 0.493633 0.104 Uiso 1 1 calc R U . . .
H19 H 0.096870 0.273762 0.542915 0.104 Uiso 1 1 calc R U . . .
H1 H 0.209184 0.323219 0.548448 0.104 Uiso 1 1 calc R U . . .
C2 C 0.0679(4) 0.3696(2) 0.5082(2) 0.0491(11) Uani 1 1 d . . . . .
C3 C 0.1447(4) 0.4244(2) 0.47829(16) 0.0372(9) Uani 1 1 d . . . . .
C4 C 0.2670(4) 0.4147(2) 0.47058(17) 0.0388(9) Uani 1 1 d . . . . .
H14 H 0.302892 0.374415 0.483809 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3389(3) 0.4627(2) 0.44393(16) 0.0345(9) Uani 1 1 d . . . . .
C6 C 0.4751(3) 0.4535(2) 0.43758(17) 0.0387(9) Uani 1 1 d . . . . .
H33 H 0.503480 0.495465 0.419023 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5449(3) 0.4508(2) 0.48894(16) 0.0370(9) Uani 1 1 d . . . . .
C8 C 0.5950(4) 0.5115(2) 0.50939(18) 0.0419(10) Uani 1 1 d . . . . .
C9 C 0.6541(6) 0.6165(3) 0.4658(3) 0.0763(16) Uani 1 1 d . . . . .
C10 C 0.6048(7) 0.6794(3) 0.4402(3) 0.092(2) Uani 1 1 d . . . . .
H3 H 0.653195 0.691084 0.409571 0.138 Uiso 1 1 calc R U . . .
H34 H 0.606115 0.717326 0.465207 0.138 Uiso 1 1 calc R U . . .
H2 H 0.522952 0.670754 0.429071 0.138 Uiso 1 1 calc R U . . .
C11 C 0.5607(4) 0.3906(2) 0.51859(17) 0.0449(10) Uani 1 1 d . . . . .
H6 H 0.526671 0.348871 0.507060 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6275(4) 0.3926(3) 0.56555(18) 0.0514(12) Uani 1 1 d . . . . .
C13 C 0.6777(4) 0.4531(3) 0.5844(2) 0.0551(12) Uani 1 1 d . . . . .
H5 H 0.722934 0.453236 0.615745 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6598(4) 0.5136(3) 0.55604(19) 0.0520(12) Uani 1 1 d . . . . .
H4 H 0.691346 0.555584 0.568432 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6684(4) 0.3744(2) 0.38991(19) 0.0475(11) Uani 1 1 d . . . . .
H13 H 0.697664 0.360276 0.425297 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6992(5) 0.3175(3) 0.3506(2) 0.0750(17) Uani 1 1 d . . . . .
H7 H 0.680158 0.332841 0.315018 0.112 Uiso 1 1 calc R U . . .
H8 H 0.652924 0.276559 0.358856 0.112 Uiso 1 1 calc R U . . .
H9 H 0.783995 0.307004 0.352918 0.112 Uiso 1 1 calc R U . . .
C17 C 0.7262(4) 0.4432(3) 0.3758(2) 0.0654(15) Uani 1 1 d . . . . .
H10 H 0.812709 0.438353 0.376229 0.098 Uiso 1 1 calc R U . . .
H11 H 0.702226 0.477833 0.401392 0.098 Uiso 1 1 calc R U . . .
H12 H 0.700368 0.457209 0.340710 0.098 Uiso 1 1 calc R U . . .
C18 C 0.2839(4) 0.5212(2) 0.42316(16) 0.0372(9) Uani 1 1 d . . . . .
H32 H 0.330834 0.552985 0.404177 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1606(4) 0.5346(2) 0.42956(17) 0.0380(9) Uani 1 1 d . . . . .
C20 C 0.0930(4) 0.4853(2) 0.45793(18) 0.0406(10) Uani 1 1 d . . . . .
C21 C 0.0113(5) 0.3998(3) 0.5588(2) 0.0713(15) Uani 1 1 d . . . . .
H15 H -0.040643 0.438052 0.549435 0.107 Uiso 1 1 calc R U . . .
H16 H 0.074144 0.416002 0.582240 0.107 Uiso 1 1 calc R U . . .
H17 H -0.035224 0.364441 0.576525 0.107 Uiso 1 1 calc R U . . .
C22 C -0.0317(5) 0.3410(3) 0.4706(3) 0.0742(17) Uani 1 1 d . . . . .
H20 H 0.004871 0.323731 0.438377 0.111 Uiso 1 1 calc R U . . .
H21 H -0.087443 0.377731 0.461873 0.111 Uiso 1 1 calc R U . . .
H22 H -0.074356 0.303944 0.488159 0.111 Uiso 1 1 calc R U . . .
C23 C 0.1035(4) 0.6021(2) 0.4070(2) 0.0495(11) Uani 1 1 d . . . . .
C24 C 0.0620(5) 0.6488(3) 0.4528(3) 0.0746(17) Uani 1 1 d . . . . .
H23 H 0.032520 0.692114 0.438628 0.112 Uiso 1 1 calc R U . . .
H24 H 0.129001 0.657727 0.476317 0.112 Uiso 1 1 calc R U . . .
H25 H -0.001558 0.626044 0.472303 0.112 Uiso 1 1 calc R U . . .
C25 C -0.0016(5) 0.5860(3) 0.3689(2) 0.0683(14) Uani 1 1 d . . . . .
H26 H -0.031489 0.628630 0.353682 0.102 Uiso 1 1 calc R U . . .
H27 H -0.065514 0.563355 0.388269 0.102 Uiso 1 1 calc R U . . .
H28 H 0.026272 0.555929 0.340757 0.102 Uiso 1 1 calc R U . . .
C26 C 0.1980(5) 0.6432(3) 0.3747(3) 0.083(2) Uani 1 1 d . . . . .
H29 H 0.228308 0.614625 0.346171 0.124 Uiso 1 1 calc R U . . .
H30 H 0.263608 0.656506 0.397714 0.124 Uiso 1 1 calc R U . . .
H31 H 0.160988 0.684269 0.359970 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6365(5) 0.3050(3) 0.1391(3) 0.090(2) Uani 1 1 d . . . . .
H55 H 0.583374 0.269395 0.125870 0.136 Uiso 1 1 calc R U . . .
H56 H 0.679160 0.287986 0.169913 0.136 Uiso 1 1 calc R U . . .
H35 H 0.693669 0.317449 0.111766 0.136 Uiso 1 1 calc R U . . .
C28 C 0.5621(4) 0.3693(2) 0.1547(2) 0.0523(12) Uani 1 1 d . . . . .
C29 C 0.6422(4) 0.4247(2) 0.18157(18) 0.0406(10) Uani 1 1 d . . . . .
C30 C 0.7669(4) 0.4140(2) 0.18763(17) 0.0392(10) Uani 1 1 d . . . . .
H48 H 0.801457 0.373516 0.173992 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8403(4) 0.4619(2) 0.21330(17) 0.0374(9) Uani 1 1 d . . . . .
C32 C 0.9766(3) 0.4519(2) 0.21903(16) 0.0373(9) Uani 1 1 d . . . . .
H67 H 1.006407 0.493456 0.237698 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0461(3) 0.4487(2) 0.16663(16) 0.0356(9) Uani 1 1 d . . . . .
C34 C 1.0969(4) 0.5087(2) 0.14643(18) 0.0388(10) Uani 1 1 d . . . . .
C35 C 1.1637(5) 0.6106(3) 0.1919(2) 0.0568(12) Uani 1 1 d . . . . .
C36 C 1.1185(6) 0.6754(3) 0.2160(3) 0.0845(19) Uani 1 1 d . . . . .
H37 H 1.085632 0.704887 0.188603 0.127 Uiso 1 1 calc R U . . .
H68 H 1.183882 0.699080 0.233663 0.127 Uiso 1 1 calc R U . . .
H36 H 1.056431 0.664597 0.241617 0.127 Uiso 1 1 calc R U . . .
C37 C 1.0609(4) 0.3887(2) 0.13688(18) 0.0441(10) Uani 1 1 d . . . . .
H40 H 1.026300 0.347151 0.148528 0.053 Uiso 1 1 calc R U . . .
C38 C 1.1264(4) 0.3900(2) 0.09009(19) 0.0486(11) Uani 1 1 d . . . . .
C39 C 1.1769(4) 0.4504(3) 0.0712(2) 0.0520(12) Uani 1 1 d . . . . .
H39 H 1.221083 0.450483 0.039565 0.062 Uiso 1 1 calc R U . . .
C40 C 1.1615(4) 0.5100(2) 0.09946(19) 0.0493(11) Uani 1 1 d . . . . .
H38 H 1.194538 0.551563 0.087107 0.059 Uiso 1 1 calc R U . . .
C41 C 1.1704(4) 0.3771(2) 0.26888(18) 0.0455(10) Uani 1 1 d . . . . .
H47 H 1.204789 0.365105 0.233934 0.055 Uiso 1 1 calc R U . . .
C42 C 1.2205(5) 0.4463(3) 0.2855(3) 0.0743(17) Uani 1 1 d . . . . .
H41 H 1.306166 0.442274 0.291274 0.111 Uiso 1 1 calc R U . . .
H42 H 1.182028 0.461067 0.318083 0.111 Uiso 1 1 calc R U . . .
H43 H 1.205358 0.480037 0.257954 0.111 Uiso 1 1 calc R U . . .
C43 C 1.2000(5) 0.3187(3) 0.3078(3) 0.0821(19) Uani 1 1 d . . . . .
H44 H 1.164273 0.276085 0.295339 0.123 Uiso 1 1 calc R U . . .
H45 H 1.168105 0.329964 0.342453 0.123 Uiso 1 1 calc R U . . .
H46 H 1.286231 0.313231 0.310111 0.123 Uiso 1 1 calc R U . . .
C44 C 0.7886(4) 0.5213(2) 0.23357(17) 0.0383(9) Uani 1 1 d . . . . .
H66 H 0.837745 0.553103 0.251413 0.046 Uiso 1 1 calc R U . . .
C45 C 0.6654(4) 0.5361(2) 0.22850(16) 0.0373(9) Uani 1 1 d . . . . .
C46 C 0.5937(4) 0.4868(2) 0.20092(18) 0.0394(10) Uani 1 1 d . . . . .
C47 C 0.4624(5) 0.3462(3) 0.1926(3) 0.0848(19) Uani 1 1 d . . . . .
H49 H 0.410661 0.384993 0.200601 0.127 Uiso 1 1 calc R U . . .
H50 H 0.497822 0.328969 0.225121 0.127 Uiso 1 1 calc R U . . .
H51 H 0.415695 0.309843 0.176110 0.127 Uiso 1 1 calc R U . . .
C48 C 0.5062(6) 0.3976(3) 0.1031(2) 0.0761(16) Uani 1 1 d . . . . .
H52 H 0.569491 0.411843 0.079132 0.114 Uiso 1 1 calc R U . . .
H53 H 0.455680 0.436923 0.111313 0.114 Uiso 1 1 calc R U . . .
H54 H 0.458345 0.361919 0.086489 0.114 Uiso 1 1 calc R U . . .
C49 C 0.6109(4) 0.6037(2) 0.25134(19) 0.0464(11) Uani 1 1 d . . . . .
C50 C 0.5666(5) 0.6515(2) 0.2064(2) 0.0603(14) Uani 1 1 d . . . . .
H57 H 0.634233 0.665773 0.184932 0.091 Uiso 1 1 calc R U . . .
H58 H 0.528370 0.691795 0.221646 0.091 Uiso 1 1 calc R U . . .
H59 H 0.509413 0.626839 0.184545 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7068(5) 0.6445(3) 0.2824(2) 0.0705(16) Uani 1 1 d . . . . .
H60 H 0.770290 0.658500 0.258488 0.106 Uiso 1 1 calc R U . . .
H61 H 0.739827 0.615531 0.310105 0.106 Uiso 1 1 calc R U . . .
H62 H 0.670346 0.685037 0.298107 0.106 Uiso 1 1 calc R U . . .
C52 C 0.5083(5) 0.5880(3) 0.2909(2) 0.0682(15) Uani 1 1 d . . . . .
H63 H 0.442716 0.565740 0.272346 0.102 Uiso 1 1 calc R U . . .
H64 H 0.480233 0.630738 0.306533 0.102 Uiso 1 1 calc R U . . .
H65 H 0.537694 0.557695 0.318557 0.102 Uiso 1 1 calc R U . . .


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
Cl1 C12 1.726(5) . ?
Cl2 C38 1.730(5) . ?
S1 O2 1.425(3) . ?
S1 O3 1.437(3) . ?
S1 C15 1.795(4) . ?
S1 C6 1.806(4) . ?
S2 O7 1.431(4) . ?
S2 O8 1.431(4) . ?
S2 C41 1.791(4) . ?
S2 C32 1.803(4) . ?
O1 C9 1.333(6) . ?
O1 C8 1.397(5) . ?
O4 C20 1.380(5) . ?
O5 C9 1.213(7) . ?
O6 C35 1.358(6) . ?
O6 C34 1.396(5) . ?
O9 C46 1.358(5) . ?
O10 C35 1.191(6) . ?
C1 C2 1.529(7) . ?
C1 H18 0.9600 . ?
C1 H19 0.9600 . ?
C1 H1 0.9600 . ?
C2 C21 1.525(7) . ?
C2 C3 1.544(6) . ?
C2 C22 1.547(7) . ?
C3 C4 1.377(6) . ?
C3 C20 1.397(6) . ?
C4 C5 1.385(6) . ?
C4 H14 0.9300 . ?
C5 C18 1.378(5) . ?
C5 C6 1.523(5) . ?
C6 C7 1.498(6) . ?
C6 H33 0.9800 . ?
C7 C11 1.383(6) . ?
C7 C8 1.388(6) . ?
C8 C14 1.368(6) . ?
C9 C10 1.470(8) . ?
C10 H3 0.9600 . ?
C10 H34 0.9600 . ?
C10 H2 0.9600 . ?
C11 C12 1.387(6) . ?
C11 H6 0.9300 . ?
C12 C13 1.369(7) . ?
C13 C14 1.375(7) . ?
C13 H5 0.9300 . ?
C14 H4 0.9300 . ?
C15 C16 1.507(6) . ?
C15 C17 1.508(7) . ?
C15 H13 0.9800 . ?
C16 H7 0.9600 . ?
C16 H8 0.9600 . ?
C16 H9 0.9600 . ?
C17 H10 0.9600 . ?
C17 H11 0.9600 . ?
C17 H12 0.9600 . ?
C18 C19 1.395(5) . ?
C18 H32 0.9300 . ?
C19 C20 1.397(6) . ?
C19 C23 1.549(6) . ?
C21 H15 0.9600 . ?
C21 H16 0.9600 . ?
C21 H17 0.9600 . ?
C22 H20 0.9600 . ?
C22 H21 0.9600 . ?
C22 H22 0.9600 . ?
C23 C24 1.524(7) . ?
C23 C25 1.533(7) . ?
C23 C26 1.537(7) . ?
C24 H23 0.9600 . ?
C24 H24 0.9600 . ?
C24 H25 0.9600 . ?
C25 H26 0.9600 . ?
C25 H27 0.9600 . ?
C25 H28 0.9600 . ?
C26 H29 0.9600 . ?
C26 H30 0.9600 . ?
C26 H31 0.9600 . ?
C27 C28 1.533(7) . ?
C27 H55 0.9600 . ?
C27 H56 0.9600 . ?
C27 H35 0.9600 . ?
C28 C47 1.520(7) . ?
C28 C48 1.529(7) . ?
C28 C29 1.536(6) . ?
C29 C46 1.394(6) . ?
C29 C30 1.401(6) . ?
C30 C31 1.382(6) . ?
C30 H48 0.9300 . ?
C31 C44 1.373(6) . ?
C31 C32 1.525(5) . ?
C32 C33 1.519(5) . ?
C32 H67 0.9800 . ?
C33 C34 1.377(5) . ?
C33 C37 1.381(6) . ?
C34 C40 1.374(6) . ?
C35 C36 1.469(7) . ?
C36 H37 0.9600 . ?
C36 H68 0.9600 . ?
C36 H36 0.9600 . ?
C37 C38 1.376(6) . ?
C37 H40 0.9300 . ?
C38 C39 1.370(7) . ?
C39 C40 1.354(7) . ?
C39 H39 0.9300 . ?
C40 H38 0.9300 . ?
C41 C42 1.498(7) . ?
C41 C43 1.519(6) . ?
C41 H47 0.9800 . ?
C42 H41 0.9600 . ?
C42 H42 0.9600 . ?
C42 H43 0.9600 . ?
C43 H44 0.9600 . ?
C43 H45 0.9600 . ?
C43 H46 0.9600 . ?
C44 C45 1.395(6) . ?
C44 H66 0.9300 . ?
C45 C46 1.413(6) . ?
C45 C49 1.539(6) . ?
C47 H49 0.9600 . ?
C47 H50 0.9600 . ?
C47 H51 0.9600 . ?
C48 H52 0.9600 . ?
C48 H53 0.9600 . ?
C48 H54 0.9600 . ?
C49 C51 1.528(7) . ?
C49 C50 1.530(7) . ?
C49 C52 1.534(7) . ?
C50 H57 0.9600 . ?
C50 H58 0.9600 . ?
C50 H59 0.9600 . ?
C51 H60 0.9600 . ?
C51 H61 0.9600 . ?
C51 H62 0.9600 . ?
C52 H63 0.9600 . ?
C52 H64 0.9600 . ?
C52 H65 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
O2 S1 O3 118.3(2) . . ?
O2 S1 C15 107.6(2) . . ?
O3 S1 C15 109.0(2) . . ?
O2 S1 C6 105.9(2) . . ?
O3 S1 C6 109.29(19) . . ?
C15 S1 C6 106.1(2) . . ?
O7 S2 O8 118.1(2) . . ?
O7 S2 C41 107.8(2) . . ?
O8 S2 C41 108.8(2) . . ?
O7 S2 C32 105.9(2) . . ?
O8 S2 C32 110.0(2) . . ?
C41 S2 C32 105.53(19) . . ?
C9 O1 C8 121.5(4) . . ?
C35 O6 C34 119.4(3) . . ?
C2 C1 H18 109.5 . . ?
C2 C1 H19 109.5 . . ?
H18 C1 H19 109.5 . . ?
C2 C1 H1 109.5 . . ?
H18 C1 H1 109.5 . . ?
H19 C1 H1 109.5 . . ?
C21 C2 C1 107.6(4) . . ?
C21 C2 C3 111.6(4) . . ?
C1 C2 C3 110.6(4) . . ?
C21 C2 C22 110.3(4) . . ?
C1 C2 C22 106.9(4) . . ?
C3 C2 C22 109.7(4) . . ?
C4 C3 C20 117.5(4) . . ?
C4 C3 C2 121.0(4) . . ?
C20 C3 C2 121.5(4) . . ?
C3 C4 C5 122.7(4) . . ?
C3 C4 H14 118.7 . . ?
C5 C4 H14 118.7 . . ?
C18 C5 C4 118.1(4) . . ?
C18 C5 C6 119.3(4) . . ?
C4 C5 C6 122.6(4) . . ?
C7 C6 C5 115.0(3) . . ?
C7 C6 S1 113.9(3) . . ?
C5 C6 S1 110.0(3) . . ?
C7 C6 H33 105.7 . . ?
C5 C6 H33 105.7 . . ?
S1 C6 H33 105.7 . . ?
C11 C7 C8 116.9(4) . . ?
C11 C7 C6 123.6(4) . . ?
C8 C7 C6 119.4(4) . . ?
C14 C8 C7 123.2(4) . . ?
C14 C8 O1 120.4(4) . . ?
C7 C8 O1 116.2(4) . . ?
O5 C9 O1 121.0(6) . . ?
O5 C9 C10 126.4(6) . . ?
O1 C9 C10 112.5(5) . . ?
C9 C10 H3 109.5 . . ?
C9 C10 H34 109.5 . . ?
H3 C10 H34 109.5 . . ?
C9 C10 H2 109.5 . . ?
H3 C10 H2 109.5 . . ?
H34 C10 H2 109.5 . . ?
C7 C11 C12 119.8(4) . . ?
C7 C11 H6 120.1 . . ?
C12 C11 H6 120.1 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 Cl1 118.9(4) . . ?
C11 C12 Cl1 119.1(4) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H5 120.6 . . ?
C14 C13 H5 120.6 . . ?
C8 C14 C13 119.2(4) . . ?
C8 C14 H4 120.4 . . ?
C13 C14 H4 120.4 . . ?
C16 C15 C17 112.7(4) . . ?
C16 C15 S1 108.0(3) . . ?
C17 C15 S1 111.1(3) . . ?
C16 C15 H13 108.3 . . ?
C17 C15 H13 108.3 . . ?
S1 C15 H13 108.3 . . ?
C15 C16 H7 109.5 . . ?
C15 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
C15 C16 H9 109.5 . . ?
H7 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
C15 C17 H10 109.5 . . ?
C15 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
C15 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
C5 C18 C19 122.4(4) . . ?
C5 C18 H32 118.8 . . ?
C19 C18 H32 118.8 . . ?
C18 C19 C20 117.1(4) . . ?
C18 C19 C23 120.6(4) . . ?
C20 C19 C23 122.3(4) . . ?
O4 C20 C3 117.3(4) . . ?
O4 C20 C19 120.5(4) . . ?
C3 C20 C19 122.2(4) . . ?
C2 C21 H15 109.5 . . ?
C2 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C2 C21 H17 109.5 . . ?
H15 C21 H17 109.5 . . ?
H16 C21 H17 109.5 . . ?
C2 C22 H20 109.5 . . ?
C2 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C2 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C24 C23 C25 111.0(4) . . ?
C24 C23 C26 107.3(5) . . ?
C25 C23 C26 106.9(4) . . ?
C24 C23 C19 109.9(4) . . ?
C25 C23 C19 111.4(4) . . ?
C26 C23 C19 110.2(4) . . ?
C23 C24 H23 109.5 . . ?
C23 C24 H24 109.5 . . ?
H23 C24 H24 109.5 . . ?
C23 C24 H25 109.5 . . ?
H23 C24 H25 109.5 . . ?
H24 C24 H25 109.5 . . ?
C23 C25 H26 109.5 . . ?
C23 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C23 C25 H28 109.5 . . ?
H26 C25 H28 109.5 . . ?
H27 C25 H28 109.5 . . ?
C23 C26 H29 109.5 . . ?
C23 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C23 C26 H31 109.5 . . ?
H29 C26 H31 109.5 . . ?
H30 C26 H31 109.5 . . ?
C28 C27 H55 109.5 . . ?
C28 C27 H56 109.5 . . ?
H55 C27 H56 109.5 . . ?
C28 C27 H35 109.5 . . ?
H55 C27 H35 109.5 . . ?
H56 C27 H35 109.5 . . ?
C47 C28 C48 109.7(4) . . ?
C47 C28 C27 108.1(5) . . ?
C48 C28 C27 106.7(5) . . ?
C47 C28 C29 110.3(4) . . ?
C48 C28 C29 110.8(4) . . ?
C27 C28 C29 111.0(4) . . ?
C46 C29 C30 117.7(4) . . ?
C46 C29 C28 121.5(4) . . ?
C30 C29 C28 120.8(4) . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H48 119.0 . . ?
C29 C30 H48 119.0 . . ?
C44 C31 C30 118.7(4) . . ?
C44 C31 C32 118.6(4) . . ?
C30 C31 C32 122.6(4) . . ?
C33 C32 C31 115.0(3) . . ?
C33 C32 S2 112.9(3) . . ?
C31 C32 S2 110.3(3) . . ?
C33 C32 H67 105.9 . . ?
C31 C32 H67 105.9 . . ?
S2 C32 H67 105.9 . . ?
C34 C33 C37 116.9(4) . . ?
C34 C33 C32 119.2(4) . . ?
C37 C33 C32 123.9(4) . . ?
C40 C34 C33 122.6(4) . . ?
C40 C34 O6 119.8(4) . . ?
C33 C34 O6 117.3(4) . . ?
O10 C35 O6 122.4(5) . . ?
O10 C35 C36 126.4(5) . . ?
O6 C35 C36 111.2(5) . . ?
C35 C36 H37 109.5 . . ?
C35 C36 H68 109.5 . . ?
H37 C36 H68 109.5 . . ?
C35 C36 H36 109.5 . . ?
H37 C36 H36 109.5 . . ?
H68 C36 H36 109.5 . . ?
C38 C37 C33 120.3(4) . . ?
C38 C37 H40 119.8 . . ?
C33 C37 H40 119.8 . . ?
C39 C38 C37 121.4(4) . . ?
C39 C38 Cl2 119.7(4) . . ?
C37 C38 Cl2 118.8(4) . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C34 119.7(4) . . ?
C39 C40 H38 120.2 . . ?
C34 C40 H38 120.2 . . ?
C42 C41 C43 113.4(4) . . ?
C42 C41 S2 111.8(3) . . ?
C43 C41 S2 106.7(3) . . ?
C42 C41 H47 108.3 . . ?
C43 C41 H47 108.3 . . ?
S2 C41 H47 108.3 . . ?
C41 C42 H41 109.5 . . ?
C41 C42 H42 109.5 . . ?
H41 C42 H42 109.5 . . ?
C41 C42 H43 109.5 . . ?
H41 C42 H43 109.5 . . ?
H42 C42 H43 109.5 . . ?
C41 C43 H44 109.5 . . ?
C41 C43 H45 109.5 . . ?
H44 C43 H45 109.5 . . ?
C41 C43 H46 109.5 . . ?
H44 C43 H46 109.5 . . ?
H45 C43 H46 109.5 . . ?
C31 C44 C45 122.7(4) . . ?
C31 C44 H66 118.6 . . ?
C45 C44 H66 118.6 . . ?
C44 C45 C46 117.0(4) . . ?
C44 C45 C49 121.2(4) . . ?
C46 C45 C49 121.7(4) . . ?
O9 C46 C29 116.3(4) . . ?
O9 C46 C45 121.9(4) . . ?
C29 C46 C45 121.8(4) . . ?
C28 C47 H49 109.5 . . ?
C28 C47 H50 109.5 . . ?
H49 C47 H50 109.5 . . ?
C28 C47 H51 109.5 . . ?
H49 C47 H51 109.5 . . ?
H50 C47 H51 109.5 . . ?
C28 C48 H52 109.5 . . ?
C28 C48 H53 109.5 . . ?
H52 C48 H53 109.5 . . ?
C28 C48 H54 109.5 . . ?
H52 C48 H54 109.5 . . ?
H53 C48 H54 109.5 . . ?
C51 C49 C50 106.7(4) . . ?
C51 C49 C52 106.5(4) . . ?
C50 C49 C52 110.7(4) . . ?
C51 C49 C45 110.5(4) . . ?
C50 C49 C45 111.0(4) . . ?
C52 C49 C45 111.3(4) . . ?
C49 C50 H57 109.5 . . ?
C49 C50 H58 109.5 . . ?
H57 C50 H58 109.5 . . ?
C49 C50 H59 109.5 . . ?
H57 C50 H59 109.5 . . ?
H58 C50 H59 109.5 . . ?
C49 C51 H60 109.5 . . ?
C49 C51 H61 109.5 . . ?
H60 C51 H61 109.5 . . ?
C49 C51 H62 109.5 . . ?
H60 C51 H62 109.5 . . ?
H61 C51 H62 109.5 . . ?
C49 C52 H63 109.5 . . ?
C49 C52 H64 109.5 . . ?
H63 C52 H64 109.5 . . ?
C49 C52 H65 109.5 . . ?
H63 C52 H65 109.5 . . ?
H64 C52 H65 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
C21 C2 C3 C4 118.4(5) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C22 C2 C3 C4 -119.0(5) . . . . ?
C21 C2 C3 C20 -61.8(6) . . . . ?
C1 C2 C3 C20 178.6(4) . . . . ?
C22 C2 C3 C20 60.9(6) . . . . ?
C20 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C5 180.0(4) . . . . ?
C3 C4 C5 C18 -1.9(6) . . . . ?
C3 C4 C5 C6 177.2(4) . . . . ?
C18 C5 C6 C7 118.0(4) . . . . ?
C4 C5 C6 C7 -61.0(5) . . . . ?
C18 C5 C6 S1 -111.8(4) . . . . ?
C4 C5 C6 S1 69.1(5) . . . . ?
O2 S1 C6 C7 -161.8(3) . . . . ?
O3 S1 C6 C7 69.7(3) . . . . ?
C15 S1 C6 C7 -47.6(4) . . . . ?
O2 S1 C6 C5 67.5(3) . . . . ?
O3 S1 C6 C5 -61.0(3) . . . . ?
C15 S1 C6 C5 -178.4(3) . . . . ?
C5 C6 C7 C11 84.8(5) . . . . ?
S1 C6 C7 C11 -43.4(5) . . . . ?
C5 C6 C7 C8 -93.8(5) . . . . ?
S1 C6 C7 C8 138.0(3) . . . . ?
C11 C7 C8 C14 1.2(6) . . . . ?
C6 C7 C8 C14 179.9(4) . . . . ?
C11 C7 C8 O1 -173.5(4) . . . . ?
C6 C7 C8 O1 5.1(6) . . . . ?
C9 O1 C8 C14 57.1(7) . . . . ?
C9 O1 C8 C7 -128.0(5) . . . . ?
C8 O1 C9 O5 6.8(10) . . . . ?
C8 O1 C9 C10 -177.2(5) . . . . ?
C8 C7 C11 C12 -1.9(6) . . . . ?
C6 C7 C11 C12 179.5(4) . . . . ?
C7 C11 C12 C13 1.0(7) . . . . ?
C7 C11 C12 Cl1 -179.7(3) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
Cl1 C12 C13 C14 -178.5(4) . . . . ?
C7 C8 C14 C13 0.5(7) . . . . ?
O1 C8 C14 C13 175.0(4) . . . . ?
C12 C13 C14 C8 -1.5(7) . . . . ?
O2 S1 C15 C16 -64.0(4) . . . . ?
O3 S1 C15 C16 65.4(4) . . . . ?
C6 S1 C15 C16 -177.0(3) . . . . ?
O2 S1 C15 C17 60.1(4) . . . . ?
O3 S1 C15 C17 -170.5(3) . . . . ?
C6 S1 C15 C17 -52.9(4) . . . . ?
C4 C5 C18 C19 2.1(6) . . . . ?
C6 C5 C18 C19 -177.0(4) . . . . ?
C5 C18 C19 C20 -0.5(6) . . . . ?
C5 C18 C19 C23 178.1(4) . . . . ?
C4 C3 C20 O4 -178.0(4) . . . . ?
C2 C3 C20 O4 2.2(6) . . . . ?
C4 C3 C20 C19 1.5(6) . . . . ?
C2 C3 C20 C19 -178.3(4) . . . . ?
C18 C19 C20 O4 178.1(4) . . . . ?
C23 C19 C20 O4 -0.5(7) . . . . ?
C18 C19 C20 C3 -1.3(6) . . . . ?
C23 C19 C20 C3 -180.0(4) . . . . ?
C18 C19 C23 C24 -112.8(5) . . . . ?
C20 C19 C23 C24 65.8(6) . . . . ?
C18 C19 C23 C25 123.7(5) . . . . ?
C20 C19 C23 C25 -57.7(6) . . . . ?
C18 C19 C23 C26 5.2(6) . . . . ?
C20 C19 C23 C26 -176.2(5) . . . . ?
C47 C28 C29 C46 -57.9(6) . . . . ?
C48 C28 C29 C46 63.8(6) . . . . ?
C27 C28 C29 C46 -177.7(5) . . . . ?
C47 C28 C29 C30 121.8(5) . . . . ?
C48 C28 C29 C30 -116.5(5) . . . . ?
C27 C28 C29 C30 2.0(7) . . . . ?
C46 C29 C30 C31 2.0(6) . . . . ?
C28 C29 C30 C31 -177.7(4) . . . . ?
C29 C30 C31 C44 0.3(6) . . . . ?
C29 C30 C31 C32 -178.4(4) . . . . ?
C44 C31 C32 C33 -116.9(4) . . . . ?
C30 C31 C32 C33 61.9(5) . . . . ?
C44 C31 C32 S2 114.0(4) . . . . ?
C30 C31 C32 S2 -67.3(5) . . . . ?
O7 S2 C32 C33 167.2(3) . . . . ?
O8 S2 C32 C33 -64.1(3) . . . . ?
C41 S2 C32 C33 53.1(4) . . . . ?
O7 S2 C32 C31 -62.5(4) . . . . ?
O8 S2 C32 C31 66.2(4) . . . . ?
C41 S2 C32 C31 -176.6(3) . . . . ?
C31 C32 C33 C34 94.2(5) . . . . ?
S2 C32 C33 C34 -138.0(3) . . . . ?
C31 C32 C33 C37 -85.0(5) . . . . ?
S2 C32 C33 C37 42.9(5) . . . . ?
C37 C33 C34 C40 -1.2(6) . . . . ?
C32 C33 C34 C40 179.7(4) . . . . ?
C37 C33 C34 O6 173.0(4) . . . . ?
C32 C33 C34 O6 -6.2(6) . . . . ?
C35 O6 C34 C40 -62.6(6) . . . . ?
C35 O6 C34 C33 123.0(4) . . . . ?
C34 O6 C35 O10 -2.6(8) . . . . ?
C34 O6 C35 C36 177.2(4) . . . . ?
C34 C33 C37 C38 1.6(6) . . . . ?
C32 C33 C37 C38 -179.2(4) . . . . ?
C33 C37 C38 C39 -1.1(7) . . . . ?
C33 C37 C38 Cl2 179.1(3) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
Cl2 C38 C39 C40 179.8(4) . . . . ?
C38 C39 C40 C34 0.6(7) . . . . ?
C33 C34 C40 C39 0.0(7) . . . . ?
O6 C34 C40 C39 -174.0(4) . . . . ?
O7 S2 C41 C42 -60.3(4) . . . . ?
O8 S2 C41 C42 170.6(4) . . . . ?
C32 S2 C41 C42 52.6(4) . . . . ?
O7 S2 C41 C43 64.2(4) . . . . ?
O8 S2 C41 C43 -64.9(4) . . . . ?
C32 S2 C41 C43 177.1(4) . . . . ?
C30 C31 C44 C45 -1.2(6) . . . . ?
C32 C31 C44 C45 177.6(4) . . . . ?
C31 C44 C45 C46 -0.3(6) . . . . ?
C31 C44 C45 C49 -179.5(4) . . . . ?
C30 C29 C46 O9 177.4(4) . . . . ?
C28 C29 C46 O9 -2.9(6) . . . . ?
C30 C29 C46 C45 -3.5(6) . . . . ?
C28 C29 C46 C45 176.2(4) . . . . ?
C44 C45 C46 O9 -178.3(4) . . . . ?
C49 C45 C46 O9 0.9(7) . . . . ?
C44 C45 C46 C29 2.7(6) . . . . ?
C49 C45 C46 C29 -178.1(4) . . . . ?
C44 C45 C49 C51 -4.9(6) . . . . ?
C46 C45 C49 C51 176.0(4) . . . . ?
C44 C45 C49 C50 113.2(5) . . . . ?
C46 C45 C49 C50 -65.9(5) . . . . ?
C44 C45 C49 C52 -123.0(5) . . . . ?
C46 C45 C49 C52 57.9(6) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/ Hexane'
