# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_5184
_database_code_depnum_ccdc_archive 'CCDC 1919688'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-11-06
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 O3 S'
_chemical_formula_sum            'C16 H18 O3 S'
_chemical_formula_weight         290.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.860(3)
_cell_length_b                   8.4885(4)
_cell_length_c                   14.325(2)
_cell_angle_alpha                90
_cell_angle_beta                 136.68(3)
_cell_angle_gamma                90
_cell_volume                     1489.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1990
_cell_measurement_temperature    105.6
_cell_measurement_theta_max      70.9331
_cell_measurement_theta_min      4.4953
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2624
_diffrn_reflns_point_group_measured_fraction_full 0.566
_diffrn_reflns_point_group_measured_fraction_max 0.550
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.071
_diffrn_reflns_theta_min         6.069
_diffrn_ambient_temperature      105.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00  -19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00  -21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  159.0000  -70.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   72.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00   54.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega  -28.00    0.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   82.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega  128.00  165.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  159.0000  102.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   65.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -118.0000 -136.0000 49

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -30.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0647716000
_diffrn_orient_matrix_UB_12      0.0117602000
_diffrn_orient_matrix_UB_13      -0.1507210000
_diffrn_orient_matrix_UB_21      -0.0108636000
_diffrn_orient_matrix_UB_22      0.1793633000
_diffrn_orient_matrix_UB_23      0.0036243000
_diffrn_orient_matrix_UB_31      0.1072302000
_diffrn_orient_matrix_UB_32      0.0248605000
_diffrn_orient_matrix_UB_33      0.0431681000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.148
_reflns_Friedel_fraction_full    0.152
_reflns_Friedel_fraction_max     0.142
_reflns_number_gt                1569
_reflns_number_total             1579
_reflns_odcompleteness_completeness 97.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.031(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32990(4) 0.43269(6) 0.09886(5) 0.01501(15) Uani 1 1 d . . . . .
O3 O 0.18298(15) -0.0664(2) -0.07265(19) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.42142(18) -0.0471(2) 0.2684(2) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.33850(16) -0.1206(2) -0.0092(2) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.3271(2) 0.1116(3) 0.0759(2) 0.0135(5) Uani 1 1 d . . . . .
C9 C 0.1912(2) 0.2180(3) -0.3272(3) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.2104 0.1673 -0.3651 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4015(2) 0.0862(3) 0.2222(3) 0.0166(5) Uani 1 1 d . . . . .
C11 C 0.0718(2) 0.3903(3) -0.3508(3) 0.0185(5) Uani 1 1 d . . . . .
H11 H 0.0102 0.4542 -0.4048 0.022 Uiso 1 1 calc R U . . .
C1 C 0.2853(2) -0.0381(3) -0.0067(3) 0.0147(5) Uani 1 1 d . . . . .
C16 C 0.0740(2) -0.1534(3) -0.3040(3) 0.0225(6) Uani 1 1 d . . . . .
H16A H 0.0336 -0.2406 -0.3657 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1278 -0.1200 -0.2997 0.034 Uiso 1 1 calc R U . . .
H16C H 0.0250 -0.0678 -0.3356 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4402(2) 0.5100(3) 0.3544(3) 0.0224(5) Uani 1 1 d . . . . .
H14A H 0.5033 0.5311 0.3737 0.034 Uiso 1 1 calc R U . . .
H14B H 0.4629 0.4871 0.4376 0.034 Uiso 1 1 calc R U . . .
H14C H 0.3934 0.6006 0.3120 0.034 Uiso 1 1 calc R U . . .
C6 C 0.29596(19) 0.2544(3) 0.0154(2) 0.0135(5) Uani 1 1 d . . . . .
C7 C 0.22818(19) 0.2758(3) -0.1318(2) 0.0138(5) Uani 1 1 d . . . . .
C4 C 0.4553(2) 0.2284(3) 0.3148(2) 0.0175(5) Uani 1 1 d . . . . .
H4A H 0.5159 0.2610 0.3306 0.021 Uiso 1 1 calc R U . . .
H4B H 0.4848 0.1985 0.4018 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1296(2) -0.2030(3) -0.1648(3) 0.0227(6) Uani 1 1 d . . . . .
H15A H 0.0763 -0.2472 -0.1705 0.027 Uiso 1 1 calc R U . . .
H15B H 0.1835 -0.2834 -0.1295 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2809(2) 0.3245(3) 0.2313(3) 0.0211(5) Uani 1 1 d . . . . .
H13A H 0.2345 0.4147 0.1967 0.032 Uiso 1 1 calc R U . . .
H13B H 0.3065 0.2904 0.3146 0.032 Uiso 1 1 calc R U . . .
H13C H 0.2405 0.2408 0.1656 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2555(2) 0.1988(3) -0.1900(3) 0.0162(5) Uani 1 1 d . . . . .
H8 H 0.3169 0.1346 -0.1367 0.019 Uiso 1 1 calc R U . . .
C12 C 0.1361(2) 0.3739(3) -0.2139(3) 0.0150(5) Uani 1 1 d . . . . .
H12 H 0.1182 0.4282 -0.1759 0.018 Uiso 1 1 calc R U . . .
C5 C 0.3783(2) 0.3683(3) 0.2582(2) 0.0146(5) Uani 1 1 d . . . . .
C10 C 0.0988(2) 0.3120(3) -0.4084(3) 0.0208(6) Uani 1 1 d . . . . .
H10 H 0.0551 0.3226 -0.5007 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.742(2) . ?
S1 C5 1.840(2) . ?
O3 C1 1.333(3) . ?
O3 C15 1.472(3) . ?
O1 C3 1.226(3) . ?
O2 C1 1.202(3) . ?
C2 C3 1.468(3) . ?
C2 C1 1.512(3) . ?
C2 C6 1.352(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(4) . ?
C9 C10 1.386(4) . ?
C3 C4 1.511(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C11 C10 1.390(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.503(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C5 1.533(3) . ?
C6 C7 1.493(3) . ?
C7 C8 1.397(4) . ?
C7 C12 1.402(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.529(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C5 1.529(3) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 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
C6 S1 C5 102.04(11) . . ?
C1 O3 C15 115.9(2) . . ?
C3 C2 C1 114.4(2) . . ?
C6 C2 C3 124.8(2) . . ?
C6 C2 C1 120.9(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
O1 C3 C2 120.8(2) . . ?
O1 C3 C4 121.0(2) . . ?
C2 C3 C4 118.2(2) . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
O3 C1 C2 110.4(2) . . ?
O2 C1 O3 125.4(2) . . ?
O2 C1 C2 124.2(2) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
C2 C6 S1 124.28(19) . . ?
C2 C6 C7 123.2(2) . . ?
C7 C6 S1 112.55(17) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 C12 118.9(2) . . ?
C12 C7 C6 120.5(2) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C3 C4 C5 113.7(2) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
O3 C15 C16 110.0(2) . . ?
O3 C15 H15A 109.7 . . ?
O3 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C5 S1 105.21(17) . . ?
C4 C5 S1 108.52(17) . . ?
C4 C5 C14 110.5(2) . . ?
C4 C5 C13 111.4(2) . . ?
C13 C5 S1 109.75(17) . . ?
C13 C5 C14 111.2(2) . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?

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
S1 C6 C7 C8 131.1(2) . . . . ?
S1 C6 C7 C12 -48.7(3) . . . . ?
O1 C3 C4 C5 -139.0(3) . . . . ?
C2 C3 C4 C5 42.9(3) . . . . ?
C2 C6 C7 C8 -48.8(3) . . . . ?
C2 C6 C7 C12 131.4(2) . . . . ?
C3 C2 C1 O3 102.9(2) . . . . ?
C3 C2 C1 O2 -75.5(3) . . . . ?
C3 C2 C6 S1 -5.5(3) . . . . ?
C3 C2 C6 C7 174.3(2) . . . . ?
C3 C4 C5 S1 -62.3(3) . . . . ?
C3 C4 C5 C14 -177.2(2) . . . . ?
C3 C4 C5 C13 58.6(3) . . . . ?
C1 O3 C15 C16 -88.8(3) . . . . ?
C1 C2 C3 O1 -3.5(4) . . . . ?
C1 C2 C3 C4 174.7(2) . . . . ?
C1 C2 C6 S1 174.14(19) . . . . ?
C1 C2 C6 C7 -6.0(3) . . . . ?
C6 S1 C5 C14 163.99(17) . . . . ?
C6 S1 C5 C4 45.68(19) . . . . ?
C6 S1 C5 C13 -76.25(19) . . . . ?
C6 C2 C3 O1 176.2(2) . . . . ?
C6 C2 C3 C4 -5.6(4) . . . . ?
C6 C2 C1 O3 -76.8(3) . . . . ?
C6 C2 C1 O2 104.8(3) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
C6 C7 C12 C11 -178.3(2) . . . . ?
C15 O3 C1 O2 -5.7(4) . . . . ?
C15 O3 C1 C2 175.81(19) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C7 C12 C11 1.9(3) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C5 S1 C6 C2 -14.6(2) . . . . ?
C5 S1 C6 C7 165.47(16) . . . . ?
C10 C9 C8 C7 -0.7(4) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?

_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.757
_shelx_SHELXL_version_number     2014/7
_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.
;
