# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_KA437_0m
_database_code_depnum_ccdc_archive 'CCDC 1866550'
_audit_update_record             
;
2018-09-08 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'4-benzoyl-3-(dibenzo[b,d]thophen-4-yl)-8a-methyl-3,4,4a,5-tetrahydro-2H chromen-6(8a H)-one'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H24 O3 S'
_chemical_formula_sum            'C29 H24 O3 S'
_chemical_formula_weight         452.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   7.942(4)
_cell_length_b                   16.844(10)
_cell_length_c                   17.488(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2339(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8030
_cell_measurement_theta_min      2.327
_cell_measurement_theta_max      23.843

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25848
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5384
_reflns_number_gt                3563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     1.000
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5384
_refine_ls_number_parameters     330
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2909(4) 0.41858(16) 0.24532(15) 0.0523(7) Uani 1 1 d . . . . .
O2 O -0.2300(4) 0.5674(3) 0.2732(3) 0.1025(15) Uani 1 1 d . . . . .
O3 O 0.2423(4) 0.56332(18) 0.47792(18) 0.0681(9) Uani 1 1 d . . . . .
S1 S 0.28298(13) 0.33484(6) 0.50841(6) 0.0502(3) Uani 1 1 d . . . . .
C1 C 0.3628(6) 0.2866(2) 0.5892(2) 0.0483(10) Uani 1 1 d . . . . .
C2 C 0.2716(7) 0.2369(3) 0.6369(3) 0.0685(14) Uani 1 1 d . . . . .
H2 H 0.159868 0.224275 0.626514 0.082 Uiso 1 1 calc R U . . .
C3 C 0.3529(9) 0.2067(3) 0.7006(3) 0.0816(16) Uani 1 1 d . . . . .
H3 H 0.294400 0.173992 0.734238 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5189(8) 0.2244(3) 0.7150(3) 0.0752(15) Uani 1 1 d . . . . .
H4 H 0.570991 0.202986 0.757898 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6085(7) 0.2725(3) 0.6676(3) 0.0602(12) Uani 1 1 d . . . . .
H5 H 0.720726 0.283708 0.678144 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5313(5) 0.3050(2) 0.6030(2) 0.0444(9) Uani 1 1 d . . . . .
C7 C 0.5973(5) 0.3599(2) 0.5464(2) 0.0393(9) Uani 1 1 d . . . . .
C8 C 0.4765(4) 0.3823(2) 0.4929(2) 0.0357(8) Uani 1 1 d . . . . .
C9 C 0.7597(5) 0.3915(3) 0.5402(2) 0.0480(10) Uani 1 1 d . . . . .
H9 H 0.844274 0.375564 0.573605 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7920(5) 0.4461(3) 0.4845(2) 0.0517(10) Uani 1 1 d . . . . .
H10 H 0.898730 0.468555 0.481280 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6694(5) 0.4686(2) 0.4327(2) 0.0462(9) Uani 1 1 d . . . . .
H11 H 0.695590 0.506078 0.395508 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5077(4) 0.4365(2) 0.4348(2) 0.0371(8) Uani 1 1 d . . . . .
C13 C 0.3761(4) 0.4542(2) 0.3745(2) 0.0383(8) Uani 1 1 d . . . . .
H13 H 0.267620 0.434636 0.393400 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4176(5) 0.4092(2) 0.3020(2) 0.0483(10) Uani 1 1 d . . . . .
H14A H 0.524176 0.428071 0.281955 0.058 Uiso 1 1 calc R U . . .
H14B H 0.429932 0.353271 0.313937 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2616(5) 0.4988(2) 0.2215(2) 0.0462(9) Uani 1 1 d . . . . .
C16 C 0.4079(6) 0.5322(3) 0.1753(3) 0.0640(13) Uani 1 1 d . . . . .
H16A H 0.435481 0.496156 0.134694 0.096 Uiso 1 1 calc R U . . .
H16B H 0.503915 0.538788 0.208070 0.096 Uiso 1 1 calc R U . . .
H16C H 0.376564 0.582655 0.154165 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1117(6) 0.4899(3) 0.1682(3) 0.0665(14) Uani 1 1 d . . . . .
H17 H 0.132030 0.469513 0.119670 0.080 Uiso 1 1 calc R U . . .
C18 C -0.0449(6) 0.5087(3) 0.1854(3) 0.0740(16) Uani 1 1 d . . . . .
H18 H -0.128690 0.501229 0.148898 0.089 Uiso 1 1 calc R U . . .
C19 C -0.0898(5) 0.5405(3) 0.2593(3) 0.0721(16) Uani 1 1 d . . . . .
C20 C 0.0404(5) 0.5358(3) 0.3205(3) 0.0586(12) Uani 1 1 d . . . . .
H20A H 0.036852 0.483416 0.343579 0.070 Uiso 1 1 calc R U . . .
H20B H 0.014291 0.574313 0.359962 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2182(4) 0.5514(2) 0.2903(2) 0.0409(9) Uani 1 1 d . . . . .
H21 H 0.221798 0.606709 0.272841 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3543(4) 0.5421(2) 0.3539(2) 0.0377(8) Uani 1 1 d . . . . .
H22 H 0.461587 0.561709 0.333647 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3060(5) 0.5931(2) 0.4216(2) 0.0465(10) Uani 1 1 d . . . . .
C24 C 0.3263(12) 0.6799(4) 0.4136(5) 0.053(2) Uani 0.729(19) 1 d G U P A 1
C25 C 0.2102(12) 0.7293(4) 0.4492(6) 0.080(3) Uani 0.729(19) 1 d G U P A 1
H25 H 0.120548 0.707593 0.476296 0.095 Uiso 0.729(19) 1 calc R U P A 1
C26 C 0.2281(12) 0.8113(4) 0.4444(7) 0.100(3) Uani 0.729(19) 1 d G U P A 1
H26 H 0.150398 0.844351 0.468198 0.120 Uiso 0.729(19) 1 calc R U P A 1
C27 C 0.3621(11) 0.8437(4) 0.4039(6) 0.092(3) Uani 0.729(19) 1 d G U P A 1
H27 H 0.374040 0.898551 0.400684 0.111 Uiso 0.729(19) 1 calc R U P A 1
C28 C 0.4782(11) 0.7943(7) 0.3683(5) 0.080(3) Uani 0.729(19) 1 d G U P A 1
H28 H 0.567834 0.815993 0.341268 0.096 Uiso 0.729(19) 1 calc R U P A 1
C29 C 0.4603(11) 0.7123(6) 0.3732(6) 0.060(3) Uani 0.729(19) 1 d G U P A 1
H29 H 0.537987 0.679234 0.349366 0.072 Uiso 0.729(19) 1 calc R U P A 1
C24D C 0.333(3) 0.6836(11) 0.4215(14) 0.058(6) Uani 0.271(19) 1 d G U P A 2
C25D C 0.261(3) 0.7244(12) 0.4823(16) 0.076(5) Uani 0.271(19) 1 d G U P A 2
H25D H 0.201166 0.696818 0.519488 0.091 Uiso 0.271(19) 1 calc R U P A 2
C26D C 0.278(3) 0.8063(12) 0.4875(17) 0.097(6) Uani 0.271(19) 1 d G U P A 2
H26D H 0.229827 0.833596 0.528159 0.116 Uiso 0.271(19) 1 calc R U P A 2
C27D C 0.368(3) 0.8475(12) 0.4319(16) 0.091(6) Uani 0.271(19) 1 d G U P A 2
H27D H 0.379141 0.902336 0.435327 0.109 Uiso 0.271(19) 1 calc R U P A 2
C28D C 0.440(4) 0.8067(16) 0.3710(13) 0.064(5) Uani 0.271(19) 1 d G U P A 2
H28D H 0.499798 0.834299 0.333825 0.077 Uiso 0.271(19) 1 calc R U P A 2
C29D C 0.423(4) 0.7248(16) 0.3658(13) 0.049(5) Uani 0.271(19) 1 d G U P A 2
H29D H 0.471140 0.697522 0.325152 0.058 Uiso 0.271(19) 1 calc R U P A 2


_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
O1 C14 1.422(5) . ?
O1 C15 1.434(5) . ?
O2 C19 1.227(6) . ?
O3 C23 1.216(5) . ?
S1 C1 1.749(4) . ?
S1 C8 1.754(4) . ?
C1 C2 1.386(6) . ?
C1 C6 1.395(6) . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.452(5) . ?
C7 C8 1.393(5) . ?
C7 C9 1.399(5) . ?
C8 C12 1.388(5) . ?
C9 C10 1.363(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.515(5) . ?
C13 C14 1.513(5) . ?
C13 C22 1.533(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.519(6) . ?
C15 C16 1.522(6) . ?
C15 C21 1.534(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.318(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.445(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.490(6) . ?
C20 C21 1.531(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.558(5) . ?
C21 H21 0.9800 . ?
C22 C23 1.513(5) . ?
C22 H22 0.9800 . ?
C23 C24 1.476(8) . ?
C23 C24D 1.54(2) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C24D C25D 1.3900 . ?
C24D C29D 1.3900 . ?
C25D C26D 1.3900 . ?
C25D H25D 0.9300 . ?
C26D C27D 1.3900 . ?
C26D H26D 0.9300 . ?
C27D C28D 1.3900 . ?
C27D H27D 0.9300 . ?
C28D C29D 1.3900 . ?
C28D H28D 0.9300 . ?
C29D H29D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 C15 115.0(3) . . ?
C1 S1 C8 91.11(19) . . ?
C2 C1 C6 122.1(4) . . ?
C2 C1 S1 125.3(4) . . ?
C6 C1 S1 112.6(3) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 C7 111.7(3) . . ?
C5 C6 C7 130.0(4) . . ?
C8 C7 C9 118.7(3) . . ?
C8 C7 C6 112.5(3) . . ?
C9 C7 C6 128.9(3) . . ?
C12 C8 C7 123.2(3) . . ?
C12 C8 S1 124.7(3) . . ?
C7 C8 S1 112.1(3) . . ?
C10 C9 C7 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C7 C9 H9 120.5 . . ?
C9 C10 C11 121.3(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C8 C12 C11 116.0(3) . . ?
C8 C12 C13 121.0(3) . . ?
C11 C12 C13 122.8(3) . . ?
C14 C13 C12 109.5(3) . . ?
C14 C13 C22 108.1(3) . . ?
C12 C13 C22 115.6(3) . . ?
C14 C13 H13 107.8 . . ?
C12 C13 H13 107.8 . . ?
C22 C13 H13 107.8 . . ?
O1 C14 C13 112.0(3) . . ?
O1 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O1 C15 C17 102.2(3) . . ?
O1 C15 C16 112.2(4) . . ?
C17 C15 C16 108.1(3) . . ?
O1 C15 C21 110.6(3) . . ?
C17 C15 C21 111.2(4) . . ?
C16 C15 C21 112.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 125.2(5) . . ?
C18 C17 H17 117.4 . . ?
C15 C17 H17 117.4 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
O2 C19 C18 122.6(5) . . ?
O2 C19 C20 120.5(6) . . ?
C18 C19 C20 116.9(4) . . ?
C19 C20 C21 112.5(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C15 112.2(4) . . ?
C20 C21 C22 112.1(3) . . ?
C15 C21 C22 110.2(3) . . ?
C20 C21 H21 107.3 . . ?
C15 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C23 C22 C13 113.1(3) . . ?
C23 C22 C21 109.0(3) . . ?
C13 C22 C21 110.1(3) . . ?
C23 C22 H22 108.2 . . ?
C13 C22 H22 108.2 . . ?
C21 C22 H22 108.2 . . ?
O3 C23 C24 122.0(5) . . ?
O3 C23 C22 120.3(4) . . ?
C24 C23 C22 117.4(4) . . ?
O3 C23 C24D 118.0(10) . . ?
C22 C23 C24D 121.7(10) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C23 118.6(6) . . ?
C29 C24 C23 121.4(6) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C25D C24D C29D 120.0 . . ?
C25D C24D C23 115.4(14) . . ?
C29D C24D C23 124.6(14) . . ?
C24D C25D C26D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C27D C26D C25D 120.0 . . ?
C27D C26D H26D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C26D C27D C28D 120.0 . . ?
C26D C27D H27D 120.0 . . ?
C28D C27D H27D 120.0 . . ?
C27D C28D C29D 120.0 . . ?
C27D C28D H28D 120.0 . . ?
C29D C28D H28D 120.0 . . ?
C28D C29D C24D 120.0 . . ?
C28D C29D H29D 120.0 . . ?
C24D C29D H29D 120.0 . . ?

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
C8 S1 C1 C2 177.3(4) . . . . ?
C8 S1 C1 C6 -0.9(3) . . . . ?
C6 C1 C2 C3 1.2(7) . . . . ?
S1 C1 C2 C3 -176.9(4) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
S1 C1 C6 C5 177.7(3) . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
S1 C1 C6 C7 0.0(4) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C7 177.1(4) . . . . ?
C1 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C7 C8 -176.2(4) . . . . ?
C1 C6 C7 C9 -179.2(4) . . . . ?
C5 C6 C7 C9 3.5(7) . . . . ?
C9 C7 C8 C12 -2.1(6) . . . . ?
C6 C7 C8 C12 177.6(3) . . . . ?
C9 C7 C8 S1 178.5(3) . . . . ?
C6 C7 C8 S1 -1.9(4) . . . . ?
C1 S1 C8 C12 -177.8(3) . . . . ?
C1 S1 C8 C7 1.6(3) . . . . ?
C8 C7 C9 C10 3.3(6) . . . . ?
C6 C7 C9 C10 -176.3(4) . . . . ?
C7 C9 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C7 C8 C12 C11 -0.2(5) . . . . ?
S1 C8 C12 C11 179.1(3) . . . . ?
C7 C8 C12 C13 175.4(3) . . . . ?
S1 C8 C12 C13 -5.3(5) . . . . ?
C10 C11 C12 C8 1.4(6) . . . . ?
C10 C11 C12 C13 -174.1(4) . . . . ?
C8 C12 C13 C14 -100.6(4) . . . . ?
C11 C12 C13 C14 74.6(5) . . . . ?
C8 C12 C13 C22 136.9(3) . . . . ?
C11 C12 C13 C22 -47.8(5) . . . . ?
C15 O1 C14 C13 59.8(4) . . . . ?
C12 C13 C14 O1 175.3(3) . . . . ?
C22 C13 C14 O1 -57.9(4) . . . . ?
C14 O1 C15 C17 -174.6(3) . . . . ?
C14 O1 C15 C16 69.8(4) . . . . ?
C14 O1 C15 C21 -56.1(4) . . . . ?
O1 C15 C17 C18 103.8(6) . . . . ?
C16 C15 C17 C18 -137.6(5) . . . . ?
C21 C15 C17 C18 -14.3(7) . . . . ?
C15 C17 C18 C19 -0.2(8) . . . . ?
C17 C18 C19 O2 170.7(5) . . . . ?
C17 C18 C19 C20 -12.2(8) . . . . ?
O2 C19 C20 C21 -144.4(5) . . . . ?
C18 C19 C20 C21 38.4(7) . . . . ?
C19 C20 C21 C15 -52.4(5) . . . . ?
C19 C20 C21 C22 -177.1(4) . . . . ?
O1 C15 C21 C20 -73.4(4) . . . . ?
C17 C15 C21 C20 39.5(4) . . . . ?
C16 C15 C21 C20 160.5(3) . . . . ?
O1 C15 C21 C22 52.3(4) . . . . ?
C17 C15 C21 C22 165.2(3) . . . . ?
C16 C15 C21 C22 -73.7(4) . . . . ?
C14 C13 C22 C23 177.9(3) . . . . ?
C12 C13 C22 C23 -58.9(4) . . . . ?
C14 C13 C22 C21 55.7(4) . . . . ?
C12 C13 C22 C21 178.8(3) . . . . ?
C20 C21 C22 C23 -52.9(4) . . . . ?
C15 C21 C22 C23 -178.7(3) . . . . ?
C20 C21 C22 C13 71.7(4) . . . . ?
C15 C21 C22 C13 -54.1(4) . . . . ?
C13 C22 C23 O3 -21.0(5) . . . . ?
C21 C22 C23 O3 101.8(4) . . . . ?
C13 C22 C23 C24 163.9(5) . . . . ?
C21 C22 C23 C24 -73.3(5) . . . . ?
C13 C22 C23 C24D 159.7(12) . . . . ?
C21 C22 C23 C24D -77.5(12) . . . . ?
O3 C23 C24 C25 -29.9(8) . . . . ?
C22 C23 C24 C25 145.1(6) . . . . ?
O3 C23 C24 C29 148.5(5) . . . . ?
C22 C23 C24 C29 -36.5(7) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 178.5(6) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C23 C24 C29 C28 -178.4(6) . . . . ?
O3 C23 C24D C25D -8.4(18) . . . . ?
C22 C23 C24D C25D 170.9(12) . . . . ?
O3 C23 C24D C29D 171.7(12) . . . . ?
C22 C23 C24D C29D -9.0(19) . . . . ?
C29D C24D C25D C26D 0.0 . . . . ?
C23 C24D C25D C26D -179.9(18) . . . . ?
C24D C25D C26D C27D 0.0 . . . . ?
C25D C26D C27D C28D 0.0 . . . . ?
C26D C27D C28D C29D 0.0 . . . . ?
C27D C28D C29D C24D 0.0 . . . . ?
C25D C24D C29D C28D 0.0 . . . . ?
C23 C24D C29D C28D 180(2) . . . . ?

_refine_diff_density_max         0.158
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and Hexane'
