# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1920581'
loop_
_audit_author_name
_audit_author_address
'Magda Monari'
;University of Bologna
Italy
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Why?  
RESPONSE: The crystal did not diffract to high angles. The crystal quality was
poor and it was not possible to find a better quality crystal despite several
crystallization attempts.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 N O3 S'
_chemical_formula_weight         471.59

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.601(3)
_cell_length_b                   8.8913(17)
_cell_length_c                   20.126(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.802(18)
_cell_angle_gamma                90
_cell_volume                     2642.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1400
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      23.23

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10326
_diffrn_reflns_av_unetI/netI     0.1797
_diffrn_reflns_av_R_equivalents  0.1542
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.447
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             4557
_reflns_number_gt                1744
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0969P)²+4.3976P] 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_number_reflns         4557
_refine_ls_number_parameters     295
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2670
_refine_ls_R_factor_gt           0.1178
_refine_ls_wR_factor_ref         0.3219
_refine_ls_wR_factor_gt          0.2514
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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
S S 0.63323(16) 0.6698(3) 0.51675(12) 0.0919(9) Uani 1 1 d . . . . .
O2 O 0.9344(4) 0.3402(6) 0.7961(3) 0.0883(18) Uani 1 1 d . . . . .
N N 0.8245(4) 0.4736(6) 0.7201(3) 0.0680(18) Uani 1 1 d . . . . .
O1 O 0.7152(4) 0.6387(7) 0.6641(3) 0.096(2) Uani 1 1 d . . . . .
O3 O 0.9059(5) 0.2892(7) 0.6827(3) 0.116(3) Uani 1 1 d . . . . .
C26 C 0.7684(5) 0.5425(9) 0.6573(4) 0.073(2) Uani 1 1 d . . . . .
C12 C 0.7410(5) 0.4768(7) 0.4607(4) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.695426 0.519779 0.419434 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7755(5) 0.4948(8) 0.5908(4) 0.077(3) Uani 1 1 d . . . . .
H25 H 0.820493 0.424788 0.592534 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7246(5) 0.5402(7) 0.5266(4) 0.063(2) Uani 1 1 d . . . . .
C16 C 0.7309(6) 0.2997(8) 0.4568(4) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.781355 0.257271 0.494837 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8356(5) 0.5253(8) 0.4593(4) 0.073(2) Uani 1 1 d . . . . .
H13A H 0.847744 0.474314 0.420685 0.087 Uiso 1 1 calc R U . . .
H13B H 0.880600 0.491788 0.502403 0.087 Uiso 1 1 calc R U . . .
C28 C 0.9006(6) 0.4394(10) 0.8393(4) 0.086(3) Uani 1 1 d . . . . .
H28B H 0.948096 0.505917 0.866730 0.103 Uiso 1 1 calc R U . . .
H28A H 0.878050 0.381542 0.871067 0.103 Uiso 1 1 calc R U . . .
C19 C 0.7385(6) 0.2410(7) 0.3876(4) 0.071(2) Uani 1 1 d . . . . .
C27 C 0.8896(6) 0.3611(9) 0.7279(5) 0.081(3) Uani 1 1 d . . . . .
C24 C 0.6744(6) 0.2798(8) 0.3233(5) 0.086(3) Uani 1 1 d . . . . .
H24 H 0.627316 0.344586 0.322677 0.103 Uiso 1 1 calc R U . . .
C29 C 0.8240(6) 0.5295(10) 0.7881(4) 0.084(3) Uani 1 1 d . . . . .
H29B H 0.766474 0.509611 0.795292 0.101 Uiso 1 1 calc R U . . .
H29A H 0.836256 0.636620 0.792673 0.101 Uiso 1 1 calc R U . . .
C14 C 0.8476(6) 0.6973(8) 0.4515(4) 0.079(2) Uani 1 1 d . . . . .
H14A H 0.805362 0.730523 0.407035 0.094 Uiso 1 1 calc R U . . .
H14B H 0.832760 0.749453 0.488654 0.094 Uiso 1 1 calc R U . . .
C17 C 0.6436(8) 0.2450(9) 0.4668(5) 0.094(3) Uani 1 1 d . . . . .
H17 H 0.589273 0.273118 0.433374 0.113 Uiso 1 1 calc R U . . .
C20 C 0.8110(6) 0.1469(9) 0.3860(5) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.856134 0.122263 0.427645 0.105 Uiso 1 1 calc R U . . .
C23 C 0.6799(8) 0.2227(9) 0.2600(5) 0.105(4) Uani 1 1 d . . . . .
H23 H 0.635709 0.246794 0.217782 0.126 Uiso 1 1 calc R U . . .
C21 C 0.8152(7) 0.0911(10) 0.3225(7) 0.105(3) Uani 1 1 d . . . . .
H21 H 0.861726 0.026252 0.322042 0.126 Uiso 1 1 calc R U . . .
C22 C 0.7508(10) 0.1314(11) 0.2604(6) 0.112(4) Uani 1 1 d . . . . .
H22 H 0.755360 0.096134 0.218211 0.135 Uiso 1 1 calc R U . . .
C15 C 0.9436(6) 0.7400(10) 0.4544(5) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.983001 0.735865 0.502115 0.164 Uiso 1 1 calc R U . . .
H15C H 0.943497 0.840070 0.436500 0.164 Uiso 1 1 calc R U . . .
H15B H 0.964535 0.670789 0.426389 0.164 Uiso 1 1 calc R U . . .
C18 C 0.6396(10) 0.1619(13) 0.5186(6) 0.156(5) Uani 1 1 d . . . . .
H18B H 0.692629 0.131747 0.552945 0.187 Uiso 1 1 calc R U . . .
H18A H 0.583714 0.132382 0.521502 0.187 Uiso 1 1 calc R U . . .
C1 C 0.5273(7) 0.6187(10) 0.3763(4) 0.073(5) Uani 0.508(10) 1 d G . P A 1
H1 H 0.502049 0.534998 0.390604 0.088 Uiso 0.508(10) 1 calc R U P A 1
C2 C 0.5905(7) 0.7062(13) 0.4256(4) 0.074(4) Uani 0.508(10) 1 d G . P A 1
C3 C 0.6282(6) 0.8312(11) 0.4042(6) 0.074(4) Uani 0.508(10) 1 d G . P A 1
H3 H 0.670457 0.889814 0.437239 0.089 Uiso 0.508(10) 1 calc R U P A 1
C4 C 0.6028(6) 0.8687(9) 0.3335(6) 0.097(7) Uani 0.508(10) 1 d G U P A 1
H4 H 0.628100 0.952364 0.319148 0.116 Uiso 0.508(10) 1 calc R U P A 1
C5 C 0.5397(5) 0.7812(8) 0.2841(5) 0.068(5) Uani 0.508(10) 1 d G U P A 1
C6 C 0.5019(5) 0.6561(8) 0.3055(4) 0.078(5) Uani 0.508(10) 1 d G . P A 1
C7 C 0.4388(7) 0.5686(10) 0.2562(6) 0.093(6) Uani 0.508(10) 1 d G . P A 1
H7 H 0.413532 0.484918 0.270507 0.112 Uiso 0.508(10) 1 calc R U P A 1
C8 C 0.4134(8) 0.6060(14) 0.1854(5) 0.127(10) Uani 0.508(10) 1 d G U P A 1
H8 H 0.371172 0.547462 0.152415 0.153 Uiso 0.508(10) 1 calc R U P A 1
C9 C 0.4512(10) 0.7311(16) 0.1640(4) 0.144(15) Uani 0.508(10) 1 d G U P A 1
H9 H 0.434195 0.756143 0.116685 0.173 Uiso 0.508(10) 1 calc R U P A 1
C10 C 0.5143(9) 0.8186(13) 0.2134(5) 0.136(10) Uani 0.508(10) 1 d G U P A 1
H10 H 0.539578 0.902281 0.199045 0.164 Uiso 0.508(10) 1 calc R U P A 1
C1B C 0.5901(7) 0.7767(11) 0.3767(4) 0.060(5) Uiso 0.492(10) 1 d G . P A 2
H1B H 0.632946 0.851828 0.394270 0.072 Uiso 0.492(10) 1 calc R U P A 2
C2B C 0.5706(8) 0.6750(13) 0.4223(4) 0.056(5) Uiso 0.492(10) 1 d G . P A 2
C3B C 0.5066(8) 0.5627(12) 0.3960(5) 0.085(7) Uiso 0.492(10) 1 d G . P A 2
H3B H 0.493512 0.494700 0.426536 0.102 Uiso 0.492(10) 1 calc R U P A 2
C4B C 0.4622(7) 0.5521(10) 0.3242(5) 0.069(5) Uiso 0.492(10) 1 d G . P A 2
H4B H 0.419392 0.476987 0.306685 0.083 Uiso 0.492(10) 1 calc R U P A 2
C5B C 0.4818(6) 0.6538(8) 0.2787(4) 0.054(5) Uiso 0.492(10) 1 d G . P A 2
C6B C 0.5457(5) 0.7661(8) 0.3049(4) 0.068(6) Uiso 0.492(10) 1 d G . P A 2
C7B C 0.5653(8) 0.8678(11) 0.2593(5) 0.094(7) Uiso 0.492(10) 1 d G . P A 2
H7B H 0.608105 0.942895 0.276897 0.112 Uiso 0.492(10) 1 calc R U P A 2
C8B C 0.5209(10) 0.8572(14) 0.1875(5) 0.108(8) Uiso 0.492(10) 1 d G . P A 2
H8B H 0.533987 0.925188 0.157046 0.129 Uiso 0.492(10) 1 calc R U P A 2
C9B C 0.4569(10) 0.7449(16) 0.1613(4) 0.105(11) Uiso 0.492(10) 1 d G . P A 2
H9B H 0.427211 0.737770 0.113251 0.127 Uiso 0.492(10) 1 calc R U P A 2
C10B C 0.4374(8) 0.6432(13) 0.2069(4) 0.086(6) Uiso 0.492(10) 1 d G . P A 2
H10B H 0.394551 0.568060 0.189305 0.103 Uiso 0.492(10) 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
S C2 1.768(8) . ?
S C11 1.794(7) . ?
S C2B 1.837(8) . ?
O2 C27 1.338(10) . ?
O2 C28 1.452(10) . ?
N C27 1.399(10) . ?
N C26 1.423(9) . ?
N C29 1.458(9) . ?
O1 C26 1.230(8) . ?
O3 C27 1.203(10) . ?
C26 C25 1.443(10) . ?
C12 C11 1.537(9) . ?
C12 C13 1.547(10) . ?
C12 C16 1.582(9) . ?
C12 H12 0.9800 . ?
C25 C11 1.341(9) . ?
C25 H25 0.9300 . ?
C16 C17 1.519(12) . ?
C16 C19 1.527(10) . ?
C16 H16 0.9800 . ?
C13 C14 1.554(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C28 C29 1.529(10) . ?
C28 H28B 0.9700 . ?
C28 H28A 0.9700 . ?
C19 C24 1.399(10) . ?
C19 C20 1.416(11) . ?
C24 C23 1.401(12) . ?
C24 H24 0.9300 . ?
C29 H29B 0.9700 . ?
C29 H29A 0.9700 . ?
C14 C15 1.528(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C18 1.297(12) . ?
C17 H17 0.9300 . ?
C20 C21 1.392(12) . ?
C20 H20 0.9300 . ?
C23 C22 1.369(14) . ?
C23 H23 0.9300 . ?
C21 C22 1.374(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15B 0.9600 . ?
C18 H18B 0.9300 . ?
C18 H18A 0.9300 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9300 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9300 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9300 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9300 . ?
C10B H10B 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
C2 S C11 104.7(4) . . ?
C11 S C2B 105.6(5) . . ?
C27 O2 C28 111.1(6) . . ?
C27 N C26 128.5(7) . . ?
C27 N C29 111.3(7) . . ?
C26 N C29 119.9(6) . . ?
O1 C26 N 116.4(7) . . ?
O1 C26 C25 124.3(7) . . ?
N C26 C25 119.3(7) . . ?
C11 C12 C13 109.8(6) . . ?
C11 C12 C16 111.5(6) . . ?
C13 C12 C16 110.9(6) . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C16 C12 H12 108.2 . . ?
C11 C25 C26 127.3(7) . . ?
C11 C25 H25 116.3 . . ?
C26 C25 H25 116.3 . . ?
C25 C11 C12 120.6(6) . . ?
C25 C11 S 120.2(6) . . ?
C12 C11 S 119.2(5) . . ?
C17 C16 C19 110.3(7) . . ?
C17 C16 C12 113.0(7) . . ?
C19 C16 C12 110.5(6) . . ?
C17 C16 H16 107.6 . . ?
C19 C16 H16 107.6 . . ?
C12 C16 H16 107.6 . . ?
C12 C13 C14 115.0(6) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O2 C28 C29 105.7(6) . . ?
O2 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
O2 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
H28B C28 H28A 108.7 . . ?
C24 C19 C20 117.6(8) . . ?
C24 C19 C16 121.1(8) . . ?
C20 C19 C16 121.3(7) . . ?
O3 C27 O2 122.3(8) . . ?
O3 C27 N 128.2(8) . . ?
O2 C27 N 109.5(8) . . ?
C19 C24 C23 121.1(9) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N C29 C28 102.4(7) . . ?
N C29 H29B 111.3 . . ?
C28 C29 H29B 111.3 . . ?
N C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
H29B C29 H29A 109.2 . . ?
C15 C14 C13 112.9(7) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C18 C17 C16 124.5(12) . . ?
C18 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C21 C20 C19 120.3(9) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C22 C21 C20 120.3(10) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C17 C18 H18B 120.0 . . ?
C17 C18 H18A 120.0 . . ?
H18B C18 H18A 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 S 114.3(6) . . ?
C1 C2 S 125.6(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B S 116.9(5) . . ?
C1B C2B S 122.9(5) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C10B 120.0 . . ?
C4B C5B C10B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C1B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C5B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C5B C10B H10B 120.0 . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1920582'
loop_
_audit_author_name
_audit_author_address
'Magda Monari'
;University of Bologna
Italy
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 O2 S'
_chemical_formula_weight         326.43

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.771(2)
_cell_length_b                   9.830(5)
_cell_length_c                   11.268(3)
_cell_angle_alpha                112.31(3)
_cell_angle_beta                 98.03(2)
_cell_angle_gamma                110.42(2)
_cell_volume                     891.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.49

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15707
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4408
_reflns_number_gt                3963
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0554P)²+0.5660P] 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         4408
_refine_ls_number_parameters     295
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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
S S 0.43479(4) 0.67956(5) 0.91269(4) 0.03447(13) Uani 1 1 d . . . . .
O2 O -0.05228(13) 0.34928(15) 0.82481(12) 0.0371(3) Uani 1 1 d . . . . .
O1 O 0.16473(13) 0.56822(15) 0.97496(11) 0.0368(3) Uani 1 1 d . . . . .
C13 C 0.09450(17) 0.45261(19) 0.86113(16) 0.0307(3) Uani 1 1 d . . . . .
C11 C 0.30891(17) 0.5036(2) 0.76267(15) 0.0322(3) Uani 1 1 d . . . . .
C12 C 0.16292(18) 0.4160(2) 0.75382(16) 0.0338(3) Uani 1 1 d . . . . .
H12 H 0.099548 0.322251 0.669990 0.041 Uiso 1 1 calc R U . . .
C14 C 0.36187(19) 0.4449(2) 0.63956(16) 0.0412(4) Uani 1 1 d . . . . .
H14 H 0.471706 0.522794 0.663468 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2679(2) 0.4468(2) 0.52012(17) 0.0502(5) Uani 1 1 d D . . . .
H18B H 0.299572 0.401576 0.439886 0.060 Uiso 0.632(17) 1 calc R U P A 1
H18A H 0.157551 0.376102 0.498556 0.060 Uiso 0.632(17) 1 calc R U P A 1
H18C H 0.168734 0.347194 0.478829 0.060 Uiso 0.369(18) 1 calc R U P A 2
H18D H 0.322924 0.436041 0.452168 0.060 Uiso 0.369(18) 1 calc R U P A 2
C15 C 0.3540(2) 0.2744(3) 0.60272(19) 0.0507(5) Uani 1 1 d . . . . .
H15B H 0.401018 0.247325 0.529877 0.061 Uiso 0.631(18) 1 calc R U P A 1
H15A H 0.244251 0.194399 0.564784 0.061 Uiso 0.631(18) 1 calc R U P A 1
H15C H 0.250800 0.197572 0.593715 0.061 Uiso 0.368(17) 1 calc R U P A 2
H15D H 0.375358 0.230762 0.516174 0.061 Uiso 0.368(17) 1 calc R U P A 2
C1 C 0.72487(14) 0.73424(16) 0.89122(14) 0.0294(5) Uani 0.660(3) 1 d G . P B 1
H1 H 0.719561 0.659804 0.926917 0.035 Uiso 0.660(3) 1 calc R U P B 1
C2 C 0.60288(13) 0.77368(19) 0.87198(16) 0.0316(6) Uani 0.660(3) 1 d G . P B 1
C3 C 0.61065(13) 0.88259(19) 0.81976(16) 0.0365(6) Uani 0.660(3) 1 d G . P B 1
H3 H 0.527274 0.909551 0.806608 0.044 Uiso 0.660(3) 1 calc R U P B 1
C4 C 0.74039(16) 0.95204(17) 0.78677(17) 0.0379(6) Uani 0.660(3) 1 d G . P B 1
H4 H 0.745699 1.026476 0.751072 0.045 Uiso 0.660(3) 1 calc R U P B 1
C5 C 0.86238(12) 0.91260(14) 0.80600(13) 0.0287(6) Uani 0.660(3) 1 d G . P B 1
C6 C 0.85462(11) 0.80369(13) 0.85823(11) 0.0276(6) Uani 0.660(3) 1 d G . P B 1
C7 C 0.97660(15) 0.7642(2) 0.87747(16) 0.0380(6) Uani 0.660(3) 1 d G . P B 1
H7 H 0.971290 0.689808 0.913167 0.046 Uiso 0.660(3) 1 calc R U P B 1
C8 C 1.10635(14) 0.8337(3) 0.8445(2) 0.0406(8) Uani 0.660(3) 1 d G . P B 1
H8 H 1.189719 0.806730 0.857633 0.049 Uiso 0.660(3) 1 calc R U P B 1
C9 C 1.11411(15) 0.9426(3) 0.7923(2) 0.059(2) Uani 0.660(3) 1 d G . P B 1
H9 H 1.202793 0.990066 0.769711 0.071 Uiso 0.660(3) 1 calc R U P B 1
C10 C 0.99213(16) 0.9820(2) 0.7730(2) 0.0443(8) Uani 0.660(3) 1 d G . P B 1
H10 H 0.997443 1.056481 0.737322 0.053 Uiso 0.660(3) 1 calc R U P B 1
C16 C 0.4316(9) 0.2488(10) 0.7163(7) 0.0468(13) Uani 0.631(18) 1 d . . P A 1
H16 H 0.412672 0.290941 0.800156 0.056 Uiso 0.631(18) 1 calc R U P A 1
C17 C 0.5215(12) 0.1742(18) 0.7084(9) 0.069(2) Uani 0.631(18) 1 d . . P A 1
H17A H 0.543841 0.129976 0.626723 0.083 Uiso 0.631(18) 1 calc R U P A 1
H17B H 0.563904 0.164620 0.784388 0.083 Uiso 0.631(18) 1 calc R U P A 1
C19 C 0.2900(7) 0.6185(7) 0.5510(6) 0.0461(11) Uani 0.632(17) 1 d D . P A 1
H19A H 0.280785 0.668711 0.642229 0.055 Uiso 0.632(17) 1 calc R U P A 1
H19B H 0.397665 0.680585 0.557565 0.055 Uiso 0.632(17) 1 calc R U P A 1
C20 C 0.1960(13) 0.6475(15) 0.4658(12) 0.115(4) Uani 0.632(17) 1 d D . P A 1
H20A H 0.222906 0.627323 0.382178 0.173 Uiso 0.632(17) 1 calc R U P A 1
H20B H 0.211895 0.761296 0.511763 0.173 Uiso 0.632(17) 1 calc R U P A 1
H20C H 0.087846 0.573947 0.444313 0.173 Uiso 0.632(17) 1 calc R U P A 1
C16B C 0.4728(17) 0.2958(17) 0.7145(13) 0.056(3) Uani 0.368(17) 1 d . . P A 2
H16A H 0.443439 0.323337 0.798162 0.068 Uiso 0.368(17) 1 calc R U P A 2
H16B H 0.573439 0.384438 0.732494 0.068 Uiso 0.368(17) 1 calc R U P A 2
C17B C 0.481(3) 0.133(3) 0.667(2) 0.084(5) Uani 0.368(17) 1 d . . P A 2
H17C H 0.377107 0.044033 0.633304 0.126 Uiso 0.368(17) 1 calc R U P A 2
H17D H 0.543030 0.132365 0.743498 0.126 Uiso 0.368(17) 1 calc R U P A 2
H17E H 0.528642 0.117314 0.595342 0.126 Uiso 0.368(17) 1 calc R U P A 2
C19B C 0.230(2) 0.5974(13) 0.5435(10) 0.063(3) Uani 0.369(18) 1 d D . P A 2
H19C H 0.225868 0.664758 0.628367 0.076 Uiso 0.369(18) 1 calc R U P A 2
C20B C 0.2047(16) 0.6228(12) 0.4393(11) 0.052(3) Uani 0.369(18) 1 d D . P A 2
H20D H 0.209592 0.553099 0.355827 0.063 Uiso 0.369(18) 1 calc R U P A 2
H20E H 0.181251 0.711120 0.446473 0.063 Uiso 0.369(18) 1 calc R U P A 2
C1B C 0.6783(2) 0.8354(3) 0.8385(3) 0.0290(10) Uani 0.340(3) 1 d G . P B 2
H1B H 0.619274 0.886570 0.816632 0.035 Uiso 0.340(3) 1 calc R U P B 2
C2B C 0.6206(2) 0.7251(3) 0.8883(3) 0.0294(12) Uani 0.340(3) 1 d G . P B 2
C3B C 0.7069(3) 0.6502(3) 0.9202(3) 0.0316(10) Uani 0.340(3) 1 d G . P B 2
H3B H 0.667477 0.574852 0.954287 0.038 Uiso 0.340(3) 1 calc R U P B 2
C4B C 0.8509(3) 0.6856(3) 0.9024(3) 0.0315(10) Uani 0.340(3) 1 d G . P B 2
H4B H 0.909893 0.634458 0.924216 0.038 Uiso 0.340(3) 1 calc R U P B 2
C5B C 0.9086(2) 0.7959(3) 0.8526(2) 0.0242(11) Uani 0.340(3) 1 d G . P B 2
C6B C 0.8223(2) 0.8708(2) 0.8206(2) 0.0298(12) Uani 0.340(3) 1 d G . P B 2
C7B C 0.8799(3) 0.9811(3) 0.7708(3) 0.0374(12) Uani 0.340(3) 1 d G . P B 2
H7B H 0.820953 1.032263 0.748954 0.045 Uiso 0.340(3) 1 calc R U P B 2
C8B C 1.0239(3) 1.0165(4) 0.7529(3) 0.0370(15) Uani 0.340(3) 1 d G . P B 2
H8B H 1.063370 1.091874 0.718880 0.044 Uiso 0.340(3) 1 calc R U P B 2
C9B C 1.1103(3) 0.9416(4) 0.7849(4) 0.025(2) Uani 0.340(3) 1 d G . P B 2
H9B H 1.208683 0.965823 0.772670 0.031 Uiso 0.340(3) 1 calc R U P B 2
C10B C 1.0526(2) 0.8313(4) 0.8347(3) 0.0424(16) Uani 0.340(3) 1 d G . P B 2
H10B H 1.111582 0.780160 0.856533 0.051 Uiso 0.340(3) 1 calc R U P B 2
H2O H -0.085(3) 0.375(3) 0.891(3) 0.069(8) Uiso 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
S C11 1.7544(19) . ?
S C2 1.7991(12) . ?
S C2B 1.7994(17) . ?
O2 C13 1.3268(19) . ?
O2 H2O 0.84(3) . ?
O1 C13 1.229(2) . ?
C13 C12 1.450(2) . ?
C11 C12 1.351(2) . ?
C11 C14 1.525(2) . ?
C12 H12 0.9500 . ?
C14 C18 1.530(3) . ?
C14 C15 1.536(3) . ?
C14 H14 1.0000 . ?
C18 C19 1.515(6) . ?
C18 C19B 1.585(12) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C15 C16B 1.483(15) . ?
C15 C16 1.544(7) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C16 C17 1.319(14) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C19 C20 1.411(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16B C17B 1.52(3) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C19B C20B 1.299(12) . ?
C19B H19C 0.9500 . ?
C20B H20D 0.9500 . ?
C20B H20E 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?

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
C11 S C2 105.73(8) . . ?
C11 S C2B 104.05(11) . . ?
C13 O2 H2O 109.3(19) . . ?
O1 C13 O2 122.83(14) . . ?
O1 C13 C12 123.64(14) . . ?
O2 C13 C12 113.52(14) . . ?
C12 C11 C14 118.39(14) . . ?
C12 C11 S 120.71(12) . . ?
C14 C11 S 120.90(11) . . ?
C11 C12 C13 125.68(15) . . ?
C11 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
C11 C14 C18 110.78(16) . . ?
C11 C14 C15 110.79(15) . . ?
C18 C14 C15 111.44(15) . . ?
C11 C14 H14 107.9 . . ?
C18 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C19 C18 C14 111.5(3) . . ?
C14 C18 C19B 119.9(4) . . ?
C19 C18 H18B 109.3 . . ?
C14 C18 H18B 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C14 C18 H18A 109.3 . . ?
H18B C18 H18A 108.0 . . ?
C14 C18 H18C 107.4 . . ?
C19B C18 H18C 107.3 . . ?
C14 C18 H18D 107.4 . . ?
C19B C18 H18D 107.4 . . ?
H18C C18 H18D 106.9 . . ?
C16B C15 C14 106.2(5) . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 H15B 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C14 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
H15B C15 H15A 107.2 . . ?
C16B C15 H15C 110.5 . . ?
C14 C15 H15C 110.5 . . ?
C16B C15 H15D 110.5 . . ?
C14 C15 H15D 110.5 . . ?
H15C C15 H15D 108.7 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 S 120.79(8) . . ?
C1 C2 S 119.20(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C17 C16 C15 126.4(6) . . ?
C17 C16 H16 116.8 . . ?
C15 C16 H16 116.8 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19A 106.9 . . ?
C18 C19 H19A 106.9 . . ?
C20 C19 H19B 106.9 . . ?
C18 C19 H19B 106.9 . . ?
H19A C19 H19B 106.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16B C17B 105.8(13) . . ?
C15 C16B H16A 110.6 . . ?
C17B C16B H16A 110.6 . . ?
C15 C16B H16B 110.6 . . ?
C17B C16B H16B 110.6 . . ?
H16A C16B H16B 108.7 . . ?
C16B C17B H17C 109.5 . . ?
C16B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17C C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C20B C19B C18 115.8(9) . . ?
C20B C19B H19C 122.1 . . ?
C18 C19B H19C 122.1 . . ?
C19B C20B H20D 120.0 . . ?
C19B C20B H20E 120.0 . . ?
H20D C20B H20E 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B S 119.72(14) . . ?
C1B C2B S 120.28(14) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C10B 120.0 . . ?
C4B C5B C10B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C1B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C5B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C5B C10B H10B 120.0 . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.050

