# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_to053
_database_code_depnum_ccdc_archive 'CCDC 1895435'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_vrf_PLAT910_to053               
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections have never been measured or have been omitted 
during refinement due to poor Fo/Fc statistics. 
;

_chemical_name_common            ? #?# use for preliminary identification
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       rod #?# e.g.: 
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.445 #?# in millimeters
_exptl_crystal_size_mid          0.080 #?# in millimeters
_exptl_crystal_size_min          0.031 #?# in millimeters
_exptl_crystal_density_method    ?
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
 ?
;
_audit_creation_date             
;
'Tue May 19 13:17:12 2015'
;

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             2.00_kW #?# in kW
_diffrn_source_voltage           50_kV #?# in kV
_diffrn_source_current           40_mA #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   89.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3473   57.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   24.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.2535  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   89.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3473   57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   42.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3473  -57.0000  -60.0000 93

;
_diffrn_detector_area_resol_mean 15.9809

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      0.0098162000
_diffrn_orient_matrix_UB_12      0.0043993000
_diffrn_orient_matrix_UB_13      -0.0346354000
_diffrn_orient_matrix_UB_21      -0.0489760000
_diffrn_orient_matrix_UB_22      -0.0045623000
_diffrn_orient_matrix_UB_23      -0.0071049000
_diffrn_orient_matrix_UB_31      -0.0040846000
_diffrn_orient_matrix_UB_32      0.0655507000
_diffrn_orient_matrix_UB_33      0.0018164000

_cell_length_a                   14.1538(12)
_cell_length_b                   10.7714(8)
_cell_length_c                   20.0319(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3054.0(4)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    945
_cell_measurement_theta_min      4.5180
_cell_measurement_theta_max      20.3690
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77416
_exptl_absorpt_correction_T_max  1.00000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_reflns_number            14906 #xl
_diffrn_reflns_av_R_equivalents  0.1427 #xl
_diffrn_reflns_av_unetI/netI     0.1281 #xl
_diffrn_reflns_limit_h_min       -13 #xl
_diffrn_reflns_limit_h_max       16 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -23 #xl
_diffrn_reflns_limit_l_max       23 #xl
_diffrn_reflns_theta_min         4.174 #xl
_diffrn_reflns_theta_max         24.998 #xl
_diffrn_measured_fraction_theta_max 0.995 #xl
_diffrn_reflns_theta_full        25.240 #xl
_diffrn_measured_fraction_theta_full 0.968 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.995 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.968 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.995 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.968 #xl

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a' #?# style: 'P 21/c' 'R -3 m'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61

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

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'

_reflns_number_total             2672 #xl
_reflns_number_gt                1296 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?# mixed --> _refine_special_details
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         2672 #xl
_refine_ls_number_parameters     177 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.1567 #xl
_refine_ls_R_factor_gt           0.0652 #xl
_refine_ls_wR_factor_ref         0.1493 #xl
_refine_ls_wR_factor_gt          0.1240 #xl
_refine_ls_goodness_of_fit_ref   0.927 #xl
_refine_ls_restrained_S_all      0.927 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.270 #xl
_refine_diff_density_min         -0.266 #xl
_refine_diff_density_rms         0.066 #xl

_refine_special_details          
;
 ?
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?

_computing_publication_material  ?

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
C1 C 0.5275(3) 0.4887(4) 0.3159(2) 0.0382(11) Uani 1 1 d . . . . .
C2 C 0.6554(3) 0.3680(4) 0.3666(2) 0.0530(13) Uani 1 1 d . . . . .
H2A H 0.6125 0.2969 0.3632 0.079 Uiso 1 1 calc R U . . .
H2B H 0.6600 0.3944 0.4133 0.079 Uiso 1 1 calc R U . . .
H2C H 0.7181 0.3441 0.3503 0.079 Uiso 1 1 calc R U . . .
C3 C 0.6890(3) 0.5545(4) 0.2972(2) 0.0564(14) Uani 1 1 d . . . . .
H3A H 0.6757 0.5657 0.2496 0.085 Uiso 1 1 calc R U . . .
H3B H 0.7523 0.5193 0.3028 0.085 Uiso 1 1 calc R U . . .
H3C H 0.6857 0.6350 0.3199 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3777(3) 0.4047(4) 0.3487(2) 0.0357(11) Uani 1 1 d . . . . .
C5 C 0.3280(3) 0.4827(4) 0.3904(2) 0.0346(11) Uani 1 1 d . . . . .
C6 C 0.2314(3) 0.4661(4) 0.3896(2) 0.0377(11) Uani 1 1 d . . . . .
C7 C 0.1865(3) 0.3790(4) 0.3507(2) 0.0464(12) Uani 1 1 d . . . . .
H7 H 0.1196 0.3713 0.3516 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2401(3) 0.3031(4) 0.3105(2) 0.0550(14) Uani 1 1 d . . . . .
H8 H 0.2104 0.2419 0.2835 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3375(3) 0.3160(4) 0.3094(2) 0.0468(12) Uani 1 1 d . . . . .
H9 H 0.3754 0.2642 0.2819 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3754(3) 0.5746(3) 0.4354(2) 0.0462(12) Uani 1 1 d . . . . .
H10A H 0.4307 0.6095 0.4128 0.069 Uiso 1 1 calc R U . . .
H10B H 0.3953 0.5331 0.4765 0.069 Uiso 1 1 calc R U . . .
H10C H 0.3310 0.6415 0.4463 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1556(3) 0.5162(4) 0.4920(2) 0.0389(11) Uani 1 1 d . . . . .
C12 C 0.0727(3) 0.5921(4) 0.5893(2) 0.0652(15) Uani 1 1 d . . . . .
H12A H 0.0446 0.6706 0.6040 0.098 Uiso 1 1 calc R U . . .
H12B H 0.1268 0.5719 0.6179 0.098 Uiso 1 1 calc R U . . .
H12C H 0.0256 0.5258 0.5924 0.098 Uiso 1 1 calc R U . . .
C13 C 0.0747(3) 0.7154(4) 0.4844(2) 0.0673(16) Uani 1 1 d . . . . .
H13A H 0.1299 0.7541 0.4634 0.101 Uiso 1 1 calc R U . . .
H13B H 0.0457 0.7741 0.5156 0.101 Uiso 1 1 calc R U . . .
H13C H 0.0288 0.6925 0.4499 0.101 Uiso 1 1 calc R U . . .
N1 N 0.6190(3) 0.4702(3) 0.32624(17) 0.0451(10) Uani 1 1 d . . . . .
N2 N 0.1044(3) 0.6041(3) 0.52058(18) 0.0466(10) Uani 1 1 d . . . . .
O1 O 0.4766(2) 0.4055(2) 0.35216(13) 0.0388(7) Uani 1 1 d . . . . .
O2 O 0.1750(2) 0.5459(2) 0.42777(14) 0.0448(8) Uani 1 1 d . . . . .
S1 S 0.47986(9) 0.59539(11) 0.26726(6) 0.0572(4) Uani 1 1 d . . . . .
S2 S 0.19307(10) 0.38758(10) 0.52795(6) 0.0525(4) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.327(5) . ?
C1 O1 1.361(4) . ?
C1 S1 1.650(4) . ?
C2 N1 1.459(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.464(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.362(5) . ?
C4 C5 1.379(5) . ?
C4 O1 1.402(5) . ?
C5 C6 1.378(5) . ?
C5 C10 1.498(5) . ?
C6 C7 1.375(6) . ?
C6 O2 1.401(4) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.323(5) . ?
C11 O2 1.353(5) . ?
C11 S2 1.649(4) . ?
C12 N2 1.454(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.462(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N1 C1 O1 109.5(3) . . ?
N1 C1 S1 126.6(3) . . ?
O1 C1 S1 123.9(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 124.3(4) . . ?
C9 C4 O1 116.8(4) . . ?
C5 C4 O1 118.4(4) . . ?
C6 C5 C4 114.8(4) . . ?
C6 C5 C10 122.5(4) . . ?
C4 C5 C10 122.6(4) . . ?
C7 C6 C5 123.6(4) . . ?
C7 C6 O2 117.7(4) . . ?
C5 C6 O2 118.6(4) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 118.5(4) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 O2 110.7(4) . . ?
N2 C11 S2 126.0(4) . . ?
O2 C11 S2 123.3(3) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 C2 123.0(4) . . ?
C1 N1 C3 120.3(3) . . ?
C2 N1 C3 116.7(4) . . ?
C11 N2 C12 121.0(4) . . ?
C11 N2 C13 121.9(4) . . ?
C12 N2 C13 117.0(4) . . ?
C1 O1 C4 120.4(3) . . ?
C11 O2 C6 119.3(3) . . ?

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
C9 C4 C5 C6 -0.7(6) . . . . ?
O1 C4 C5 C6 -172.7(3) . . . . ?
C9 C4 C5 C10 176.8(4) . . . . ?
O1 C4 C5 C10 4.8(6) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C10 C5 C6 C7 -177.3(4) . . . . ?
C4 C5 C6 O2 -176.6(3) . . . . ?
C10 C5 C6 O2 5.9(6) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
O2 C6 C7 C8 177.2(4) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C5 C4 C9 C8 0.7(6) . . . . ?
O1 C4 C9 C8 172.8(4) . . . . ?
C7 C8 C9 C4 -0.1(7) . . . . ?
O1 C1 N1 C2 4.6(5) . . . . ?
S1 C1 N1 C2 -175.6(3) . . . . ?
O1 C1 N1 C3 -174.9(3) . . . . ?
S1 C1 N1 C3 4.8(6) . . . . ?
O2 C11 N2 C12 178.6(4) . . . . ?
S2 C11 N2 C12 -2.0(6) . . . . ?
O2 C11 N2 C13 0.5(6) . . . . ?
S2 C11 N2 C13 179.8(3) . . . . ?
N1 C1 O1 C4 -178.8(3) . . . . ?
S1 C1 O1 C4 1.5(5) . . . . ?
C9 C4 O1 C1 101.0(4) . . . . ?
C5 C4 O1 C1 -86.4(4) . . . . ?
N2 C11 O2 C6 177.9(4) . . . . ?
S2 C11 O2 C6 -1.5(5) . . . . ?
C7 C6 O2 C11 94.1(5) . . . . ?
C5 C6 O2 C11 -89.0(5) . . . . ?

_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.
;

_audit_block_code                C13H18N2O2S2_to053_carell
_audit_creation_method           SHELXL-2014
_shelxl_version_number           2014-3
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H18 N2 O2 S2'
_chemical_formula_sum            'C13 H18 N2 O2 S2'
_chemical_formula_weight         298.41 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            8 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1264 #?# check!

####################################################################### 
# 
# 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_wv669
_database_code_depnum_ccdc_archive 'CCDC 1895437'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_chemical_name_common            KH-195
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.060 #?# in millimeters
_exptl_crystal_size_mid          0.050 #?# in millimeters
_exptl_crystal_size_min          0.050 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      109.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   5.1535(2)
_cell_length_b                   7.3073(3)
_cell_length_c                   16.2864(7)
_cell_angle_alpha                81.694(2)
_cell_angle_beta                 82.410(2)
_cell_angle_gamma                74.5610(10)
_cell_volume                     582.16(4)
_cell_measurement_temperature    109.(2) #?# in K
_cell_measurement_reflns_used    5507
_cell_measurement_theta_min      2.9111
_cell_measurement_theta_max      30.5213
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            10443 #xl
_diffrn_reflns_av_R_equivalents  0.0352 #xl
_diffrn_reflns_av_unetI/netI     0.0407 #xl
_diffrn_reflns_limit_h_min       -7 #xl
_diffrn_reflns_limit_h_max       7 #xl
_diffrn_reflns_limit_k_min       -10 #xl
_diffrn_reflns_limit_k_max       10 #xl
_diffrn_reflns_limit_l_min       -23 #xl
_diffrn_reflns_limit_l_max       23 #xl
_diffrn_reflns_theta_min         2.540 #xl
_diffrn_reflns_theta_max         30.508 #xl
_diffrn_measured_fraction_theta_max 0.997 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.998 #xl

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

_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'

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'

_reflns_number_total             3549 #xl
_reflns_number_gt                3016 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+0.3712P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3549 #xl
_refine_ls_number_parameters     163 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0459 #xl
_refine_ls_R_factor_gt           0.0367 #xl
_refine_ls_wR_factor_ref         0.0995 #xl
_refine_ls_wR_factor_gt          0.0941 #xl
_refine_ls_goodness_of_fit_ref   1.076 #xl
_refine_ls_restrained_S_all      1.076 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.521 #xl
_refine_diff_density_min         -0.407 #xl
_refine_diff_density_rms         0.071 #xl

_refine_special_details          
;
H(C) constr
H(O) refall
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

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 0.81941(7) 0.19329(5) 0.35101(2) 0.01442(10) Uani 1 1 d . . . . .
S2 S 0.07277(8) 0.39704(6) 0.13165(2) 0.01861(11) Uani 1 1 d . . . . .
O2 O 1.2703(2) 0.00704(16) 0.43775(7) 0.0163(2) Uani 1 1 d . . . . .
O1 O 1.2847(2) 0.23788(17) 0.51277(7) 0.0187(2) Uani 1 1 d . . . . .
H1 H 1.432(6) 0.143(5) 0.5309(19) 0.062(9) Uiso 1 1 d . . . . .
O4 O 0.1422(3) 0.7618(2) 0.02600(10) 0.0349(3) Uani 1 1 d . . . . .
O3 O -0.2861(3) 0.9268(2) 0.05175(10) 0.0369(4) Uani 1 1 d . . . . .
H3 H -0.187(6) 1.061(4) 0.0135(18) 0.057(8) Uiso 1 1 d . . . . .
C1 C 0.5528(3) 0.3766(2) 0.31015(9) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.4271(3) 0.3268(2) 0.24815(9) 0.0137(3) Uani 1 1 d . . . . .
C3 C 0.2147(3) 0.4653(2) 0.21213(9) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.1254(3) 0.6469(2) 0.24008(10) 0.0160(3) Uani 1 1 d . . . . .
H4 H -0.021649 0.738950 0.216722 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2517(3) 0.6916(2) 0.30166(10) 0.0161(3) Uani 1 1 d . . . . .
H5 H 0.190371 0.814649 0.320243 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4668(3) 0.5588(2) 0.33664(10) 0.0148(3) Uani 1 1 d . . . . .
H6 H 0.554668 0.591451 0.378103 0.018 Uiso 1 1 calc R U . . .
C7 C 0.9388(3) 0.3087(2) 0.42361(10) 0.0142(3) Uani 1 1 d . . . . .
H7A H 0.990077 0.424865 0.394946 0.017 Uiso 1 1 calc R U . . .
H7B H 0.795106 0.346633 0.469143 0.017 Uiso 1 1 calc R U . . .
C8 C 1.1806(3) 0.1683(2) 0.45827(9) 0.0141(3) Uani 1 1 d . . . . .
C9 C -0.1902(3) 0.6034(3) 0.10327(11) 0.0210(3) Uani 1 1 d . . . . .
H9A H -0.306705 0.566949 0.068111 0.025 Uiso 1 1 calc R U . . .
H9B H -0.303250 0.644727 0.154603 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0923(4) 0.7722(3) 0.05653(11) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.5239(3) 0.1290(2) 0.22117(11) 0.0199(3) Uani 1 1 d . . . . .
H11A H 0.398810 0.111099 0.184400 0.030 Uiso 1 1 calc R U . . .
H11B H 0.530824 0.033797 0.270375 0.030 Uiso 1 1 calc R U . . .
H11C H 0.704838 0.113453 0.191208 0.030 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
S1 C1 1.7690(15) . ?
S1 C7 1.8014(15) . ?
S2 C3 1.7716(15) . ?
S2 C9 1.7889(17) . ?
O2 C8 1.2234(18) . ?
O1 C8 1.3175(18) . ?
O1 H1 0.93(3) . ?
O4 C10 1.232(2) . ?
O3 C10 1.294(2) . ?
O3 H3 1.27(3) . ?
C1 C6 1.399(2) . ?
C1 C2 1.406(2) . ?
C2 C3 1.405(2) . ?
C2 C11 1.508(2) . ?
C3 C4 1.405(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.504(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C1 S1 C7 102.91(7) . . ?
C3 S2 C9 103.84(8) . . ?
C8 O1 H1 107.4(19) . . ?
C10 O3 H3 107.8(13) . . ?
C6 C1 C2 121.07(13) . . ?
C6 C1 S1 123.79(12) . . ?
C2 C1 S1 115.13(11) . . ?
C3 C2 C1 118.53(13) . . ?
C3 C2 C11 121.68(14) . . ?
C1 C2 C11 119.79(13) . . ?
C4 C3 C2 120.21(14) . . ?
C4 C3 S2 123.32(12) . . ?
C2 C3 S2 116.47(11) . . ?
C5 C4 C3 119.99(14) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.87(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.29(14) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C8 C7 S1 107.48(10) . . ?
C8 C7 H7A 110.2 . . ?
S1 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
S1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O2 C8 O1 123.88(14) . . ?
O2 C8 C7 123.39(13) . . ?
O1 C8 C7 112.73(13) . . ?
C10 C9 S2 114.85(12) . . ?
C10 C9 H9A 108.6 . . ?
S2 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
S2 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
O4 C10 O3 124.27(18) . . ?
O4 C10 C9 123.96(17) . . ?
O3 C10 C9 111.76(16) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C7 S1 C1 C6 -2.83(15) . . . . ?
C7 S1 C1 C2 177.66(11) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
S1 C1 C2 C3 -179.50(11) . . . . ?
C6 C1 C2 C11 -179.80(14) . . . . ?
S1 C1 C2 C11 -0.27(19) . . . . ?
C1 C2 C3 C4 -2.3(2) . . . . ?
C11 C2 C3 C4 178.53(15) . . . . ?
C1 C2 C3 S2 177.70(11) . . . . ?
C11 C2 C3 S2 -1.5(2) . . . . ?
C9 S2 C3 C4 -1.22(16) . . . . ?
C9 S2 C3 C2 178.82(12) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
S2 C3 C4 C5 -178.13(12) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
S1 C1 C6 C5 -178.73(12) . . . . ?
C1 S1 C7 C8 -176.26(10) . . . . ?
S1 C7 C8 O2 0.36(19) . . . . ?
S1 C7 C8 O1 -179.75(11) . . . . ?
C3 S2 C9 C10 71.42(14) . . . . ?
S2 C9 C10 O4 13.2(2) . . . . ?
S2 C9 C10 O3 -167.78(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.93(3) 1.72(3) 2.6452(16) 172(3) 2_856
O3 H3 O4 1.27(3) 1.42(3) 2.674(2) 166(2) 2_575
O3 H3 O3 1.27(3) 2.55(3) 3.540(3) 133.1(18) 2_575

_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.
;

_audit_block_code                C11H12O4S2_wv669_dube
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 O4 S2'
_chemical_formula_sum            'C11 H12 O4 S2'
_chemical_formula_weight         272.33 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             284 #?# check!

####################################################################### 
# 
# 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_tv292
_database_code_depnum_ccdc_archive 'CCDC 1895441'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;
# end Validation Reply Form

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_PLAT111_tv292               
; PROBLEM: 
ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE:  The disorder was handled by a split model. The sof ratio 
refined to 0.59/0.41. C- and O-atoms of minor part refined isotropically.
According to synthesis the S atoms bound to the phenyl moiety are m-oriented.
This excludes an centrosymmetric as well as a C2-symmetric symmetry of the
molecule and, thus, a refinement in C2/c with the molecule located on a special
site. Of course the structure can be refined in C2/c , however, with a 
significantly worse result. The sof ratio obtained is Cc is 0.59/0.41 as stated
above, significantly deviating from 0,5/0.5. The inversion twin refinement 
leads to a BASF value of 0.29, far from 0.5. 
;
_vrf_PLAT113_tv292               
; 
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/c Check 
RESPONSE: The disorder was handled by a split model. The sof ratio 
refined to 0.59/0.41. C- and O-atoms of minor part refined isotropically.
According to synthesis the S atoms bound to the phenyl moiety are m-oriented.
This excludes an centrosymmetric as well as a C2-symmetric symmetry of the
molecule and, thus, a refinement in C2/c with the molecule located on a special
site. Of course the structure can be refined in C2/c , however, with a 
significantly worse result. The sof ratio obtained is Cc is 0.59/0.41 as stated
above, significantly deviating from 0,5/0.5. The inversion twin refinement 
leads to a BASF value of 0.29, far from 0.5. 
;

_chemical_name_common            ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100 #?# in millimeters
_exptl_crystal_size_mid          0.040 #?# in millimeters
_exptl_crystal_size_min          0.020 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   19.6986(13)
_cell_length_b                   10.9502(8)
_cell_length_c                   16.5805(11)
_cell_angle_alpha                90
_cell_angle_beta                 122.9876(17)
_cell_angle_gamma                90
_cell_volume                     2999.9(4)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    6305
_cell_measurement_theta_min      2.9293
_cell_measurement_theta_max      25.3711
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_T_max  0.9580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS 2014/4'

_diffrn_reflns_number            17248 #xl
_diffrn_reflns_av_R_equivalents  0.0346 #xl
_diffrn_reflns_av_unetI/netI     0.0374 #xl
_diffrn_reflns_limit_h_min       -23 #xl
_diffrn_reflns_limit_h_max       23 #xl
_diffrn_reflns_limit_k_min       -13 #xl
_diffrn_reflns_limit_k_max       13 #xl
_diffrn_reflns_limit_l_min       -19 #xl
_diffrn_reflns_limit_l_max       18 #xl
_diffrn_reflns_theta_min         3.015 #xl
_diffrn_reflns_theta_max         25.40 #xl
_diffrn_measured_fraction_theta_max 0.997 #xl
_diffrn_reflns_theta_full        25.400 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9

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

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'

_reflns_number_total             5271 #xl
_reflns_number_gt                4567 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.998 #xl
_reflns_Friedel_fraction_max     0.997 #xl
_reflns_Friedel_fraction_full    0.997 #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.1272P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin. BASF 0.27.
;
_refine_ls_abs_structure_Flack   0.27(13) #xl
_refine_ls_number_reflns         5271 #xl
_refine_ls_number_parameters     405 #xl
_refine_ls_number_restraints     8 #xl
_refine_ls_R_factor_all          0.0457 #xl
_refine_ls_R_factor_gt           0.0369 #xl
_refine_ls_wR_factor_ref         0.0921 #xl
_refine_ls_wR_factor_gt          0.0880 #xl
_refine_ls_goodness_of_fit_ref   1.043 #xl
_refine_ls_restrained_S_all      1.044 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.241 #xl
_refine_diff_density_min         -0.163 #xl
_refine_diff_density_rms         0.038 #xl

_refine_special_details          
;
 Refined as a 2-component inversion twin. BASF 0.27.
 Disorder handled by a split model. sof ratio 0.59/0.41.
 C- and O-atoms of minor part refined isotropically.
 
 According to synthesis the S atoms bound to the phenyl moiety are m-oriented.
 This excludes a refinement in C2/c with a C2-symmetric molecule. The structure
 can be refined in C2/c of course, however, with a significantly worse result.
 
 ISOR applied to refine O2.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

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
C1 C 0.7336(3) 0.7714(4) 0.3680(3) 0.0298(11) Uani 1 1 d . . . . .
C2 C 0.6953(4) 0.8808(4) 0.3673(4) 0.0444(14) Uani 1 1 d . . . . .
H2 H 0.717486 0.957529 0.366720 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6260(4) 0.8752(5) 0.3674(4) 0.0433(14) Uani 1 1 d . . . . .
H3 H 0.599962 0.948578 0.366906 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5935(3) 0.7638(4) 0.3682(4) 0.0326(11) Uani 1 1 d . . . . .
C5 C 0.6301(3) 0.6570(4) 0.3676(4) 0.0208(9) Uani 1 1 d . . . . .
C6 C 0.7002(3) 0.6583(4) 0.3673(4) 0.0209(9) Uani 1 1 d . . . . .
C8 C 0.8202(3) 0.6076(4) 0.3653(4) 0.0281(10) Uani 1 1 d . . . . .
C9 C 0.8767(3) 0.5411(4) 0.3626(4) 0.0282(11) Uani 1 1 d . . . . .
H9 H 0.875061 0.454919 0.367721 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9408(3) 0.5931(4) 0.3524(3) 0.0243(11) Uani 1 1 d . . . . .
C11 C 1.0115(3) 0.6469(3) 0.4315(3) 0.0253(10) Uani 1 1 d . . . . .
C12 C 1.0664(3) 0.6984(4) 0.4146(4) 0.0290(10) Uani 1 1 d . . . . .
H12 H 1.113961 0.735257 0.466388 0.035 Uiso 1 1 calc R U . . .
C13 C 1.0537(3) 0.6975(4) 0.3239(4) 0.0304(10) Uani 1 1 d . . . . .
H13 H 1.091440 0.736664 0.313578 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9876(3) 0.6409(4) 0.2492(4) 0.0318(11) Uani 1 1 d . . . . .
H14 H 0.980296 0.639332 0.187725 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9303(3) 0.5853(3) 0.2621(3) 0.0267(9) Uani 1 1 d . . . . .
C16 C 1.0261(3) 0.6422(4) 0.5316(4) 0.0319(11) Uani 1 1 d . . . . .
H16 H 0.975066 0.668253 0.526145 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0942(3) 0.7262(5) 0.6042(4) 0.0393(11) Uani 1 1 d . . . . .
H17A H 1.097497 0.723654 0.665376 0.059 Uiso 1 1 calc R U . . .
H17B H 1.083093 0.809992 0.579517 0.059 Uiso 1 1 calc R U . . .
H17C H 1.145664 0.698756 0.614426 0.059 Uiso 1 1 calc R U . . .
C18 C 1.0446(3) 0.5118(4) 0.5696(4) 0.0358(11) Uani 1 1 d . . . . .
H18A H 1.057002 0.510376 0.635401 0.054 Uiso 1 1 calc R U . . .
H18B H 1.091294 0.481201 0.569396 0.054 Uiso 1 1 calc R U . . .
H18C H 0.997540 0.459837 0.528450 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8581(3) 0.5199(4) 0.1799(4) 0.0368(11) Uani 1 1 d . . . . .
H19 H 0.838585 0.461172 0.209244 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8799(4) 0.4441(5) 0.1193(4) 0.0486(14) Uani 1 1 d . . . . .
H20A H 0.835093 0.388974 0.077231 0.073 Uiso 1 1 calc R U . . .
H20B H 0.928778 0.396145 0.161863 0.073 Uiso 1 1 calc R U . . .
H20C H 0.889899 0.498865 0.080033 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7891(3) 0.6092(6) 0.1198(4) 0.0518(14) Uani 1 1 d . . . . .
H21A H 0.741680 0.564528 0.069376 0.078 Uiso 1 1 calc R U . . .
H21B H 0.805935 0.669300 0.090255 0.078 Uiso 1 1 calc R U . . .
H21C H 0.775206 0.651362 0.161140 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5086(3) 0.5991(4) 0.3680(4) 0.0261(10) Uani 1 1 d . . . . .
C24 C 0.4529(3) 0.5351(4) 0.3701(3) 0.0240(10) Uani 1 1 d . . . . .
H24 H 0.454492 0.448830 0.365209 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3872(3) 0.5876(4) 0.3797(3) 0.0230(10) Uani 1 1 d . . . . .
C26 C 0.3188(3) 0.6435(4) 0.3025(4) 0.0261(10) Uani 1 1 d . . . . .
C27 C 0.2629(3) 0.6973(4) 0.3201(4) 0.0282(10) Uani 1 1 d . . . . .
H27 H 0.215660 0.735488 0.268837 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2760(3) 0.6952(4) 0.4109(4) 0.0299(10) Uani 1 1 d . . . . .
H28 H 0.238958 0.734724 0.422024 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3429(3) 0.6359(4) 0.4856(3) 0.0273(10) Uani 1 1 d . . . . .
H29 H 0.350834 0.633789 0.547493 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3986(3) 0.5792(3) 0.4711(3) 0.0270(10) Uani 1 1 d . . . . .
C31 C 0.3036(3) 0.6419(4) 0.2026(3) 0.0259(9) Uani 1 1 d . . . . .
H31 H 0.354760 0.668310 0.208527 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2850(3) 0.5106(4) 0.1621(4) 0.0339(11) Uani 1 1 d . . . . .
H32A H 0.277905 0.509933 0.098877 0.051 Uiso 1 1 calc R U . . .
H32B H 0.235179 0.481809 0.155844 0.051 Uiso 1 1 calc R U . . .
H32C H 0.329926 0.456655 0.205946 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2364(3) 0.7270(4) 0.1311(4) 0.0343(11) Uani 1 1 d . . . . .
H33A H 0.236254 0.730966 0.071929 0.052 Uiso 1 1 calc R U . . .
H33B H 0.245549 0.808906 0.159062 0.052 Uiso 1 1 calc R U . . .
H33C H 0.184086 0.696056 0.116170 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4718(3) 0.5133(4) 0.5525(3) 0.0311(10) Uani 1 1 d . . . . .
H34 H 0.490741 0.454247 0.522709 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5411(4) 0.6006(5) 0.6138(5) 0.0490(14) Uani 1 1 d . . . . .
H35A H 0.589119 0.554158 0.661027 0.074 Uiso 1 1 calc R U . . .
H35B H 0.525766 0.656674 0.647364 0.074 Uiso 1 1 calc R U . . .
H35C H 0.553111 0.647421 0.572662 0.074 Uiso 1 1 calc R U . . .
C36 C 0.4513(4) 0.4393(5) 0.6148(4) 0.0450(13) Uani 1 1 d . . . . .
H36A H 0.497772 0.388312 0.659588 0.067 Uiso 1 1 calc R U . . .
H36B H 0.404393 0.387161 0.573573 0.067 Uiso 1 1 calc R U . . .
H36C H 0.438760 0.495116 0.651119 0.067 Uiso 1 1 calc R U . . .
S1 S 0.81767(12) 0.7761(3) 0.36530(14) 0.0198(8) Uani 0.591(8) 1 d . . P A 1
S2 S 0.58666(11) 0.5146(3) 0.36780(13) 0.0165(7) Uani 0.591(8) 1 d . . P A 1
C22 C 0.5167(8) 0.7249(11) 0.3681(8) 0.017(2) Uani 0.591(8) 1 d . . P A 1
O2 O 0.4696(4) 0.8035(5) 0.3687(5) 0.0313(17) Uani 0.591(8) 1 d . U P A 1
C7 C 0.7478(10) 0.5657(11) 0.3653(11) 0.025(4) Uani 0.591(8) 1 d . . P A 1
O1 O 0.7321(5) 0.4516(8) 0.3615(6) 0.035(2) Uani 0.591(8) 1 d . . P A 1
S1B S 0.7448(3) 0.5124(6) 0.3664(3) 0.0285(19) Uani 0.409(8) 1 d . . P A 2
S2B S 0.5124(4) 0.7747(4) 0.3698(3) 0.0337(16) Uani 0.409(8) 1 d . . P A 2
O2B O 0.5971(6) 0.4577(12) 0.3703(7) 0.031(3) Uiso 0.409(8) 1 d . . P A 2
C7B C 0.8109(12) 0.729(2) 0.3645(14) 0.043(6) Uiso 0.409(8) 1 d . . P A 2
C22B C 0.5817(11) 0.5632(18) 0.3689(13) 0.034(5) Uiso 0.409(8) 1 d . . P A 2
O1B O 0.8566(7) 0.7998(8) 0.3638(6) 0.038(3) Uiso 0.409(8) 1 d . . P A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.399(6) . ?
C1 C2 1.411(8) . ?
C1 C7B 1.62(2) . ?
C1 S1 1.682(5) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 C22 1.570(15) . ?
C4 S2B 1.616(9) . ?
C5 C6 1.384(3) . ?
C5 C22B 1.409(18) . ?
C5 S2 1.778(5) . ?
C6 C7 1.394(16) . ?
C6 S1B 1.828(7) . ?
C8 C7B 1.34(2) . ?
C8 C9 1.350(7) . ?
C8 C7 1.499(17) . ?
C8 S1B 1.823(8) . ?
C8 S1 1.846(5) . ?
C9 C10 1.477(6) . ?
C9 H9 0.9500 . ?
C10 C15 1.399(7) . ?
C10 C11 1.421(7) . ?
C11 C12 1.375(6) . ?
C11 C16 1.524(7) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(6) . ?
C14 H14 0.9500 . ?
C15 C19 1.510(7) . ?
C16 C18 1.523(6) . ?
C16 C17 1.529(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.524(8) . ?
C19 C20 1.536(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.318(6) . ?
C23 C22 1.387(14) . ?
C23 C22B 1.486(18) . ?
C23 S2 1.797(5) . ?
C23 S2B 1.924(7) . ?
C24 C25 1.502(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(6) . ?
C25 C30 1.408(7) . ?
C26 C27 1.411(6) . ?
C26 C31 1.514(7) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.517(6) . ?
C31 C33 1.524(7) . ?
C31 C32 1.544(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.517(8) . ?
C34 C36 1.530(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C22 O2 1.270(14) . ?
C7 O1 1.280(14) . ?
O2B C22B 1.19(2) . ?
C7B O1B 1.19(3) . ?

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 C1 C2 120.3(4) . . ?
C6 C1 C7B 101.0(9) . . ?
C2 C1 C7B 138.7(9) . . ?
C6 C1 S1 119.5(4) . . ?
C2 C1 S1 120.2(4) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C22 106.1(6) . . ?
C3 C4 C22 133.7(5) . . ?
C5 C4 S2B 126.1(4) . . ?
C3 C4 S2B 113.7(4) . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 C22B 104.9(9) . . ?
C6 C5 C22B 133.8(9) . . ?
C4 C5 S2 119.3(4) . . ?
C6 C5 S2 119.4(4) . . ?
C5 C6 C7 132.6(7) . . ?
C5 C6 C1 118.4(5) . . ?
C7 C6 C1 109.0(7) . . ?
C5 C6 S1B 118.4(4) . . ?
C1 C6 S1B 123.2(4) . . ?
C7B C8 C9 130.1(10) . . ?
C9 C8 C7 129.5(6) . . ?
C7B C8 S1B 117.3(10) . . ?
C9 C8 S1B 112.5(4) . . ?
C9 C8 S1 124.2(4) . . ?
C7 C8 S1 106.3(6) . . ?
C8 C9 C10 124.6(4) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C15 C10 C11 120.8(4) . . ?
C15 C10 C9 117.5(4) . . ?
C11 C10 C9 121.6(4) . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C16 122.1(4) . . ?
C10 C11 C16 120.0(4) . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.9(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 118.4(4) . . ?
C14 C15 C19 120.8(4) . . ?
C10 C15 C19 120.8(4) . . ?
C18 C16 C11 110.0(4) . . ?
C18 C16 C17 109.2(4) . . ?
C11 C16 C17 113.7(4) . . ?
C18 C16 H16 107.9 . . ?
C11 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C21 110.6(4) . . ?
C15 C19 C20 112.6(4) . . ?
C21 C19 C20 112.8(5) . . ?
C15 C19 H19 106.8 . . ?
C21 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 C22 128.7(7) . . ?
C24 C23 C22B 132.5(8) . . ?
C24 C23 S2 116.9(4) . . ?
C22 C23 S2 114.4(7) . . ?
C24 C23 S2B 123.9(4) . . ?
C22B C23 S2B 103.6(8) . . ?
C23 C24 C25 125.2(4) . . ?
C23 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
C26 C25 C30 121.6(4) . . ?
C26 C25 C24 121.9(4) . . ?
C30 C25 C24 116.5(4) . . ?
C25 C26 C27 117.7(4) . . ?
C25 C26 C31 120.9(4) . . ?
C27 C26 C31 121.3(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 118.6(4) . . ?
C29 C30 C34 121.0(4) . . ?
C25 C30 C34 120.4(4) . . ?
C26 C31 C33 114.5(3) . . ?
C26 C31 C32 110.2(4) . . ?
C33 C31 C32 109.3(4) . . ?
C26 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 111.6(4) . . ?
C35 C34 C36 110.6(4) . . ?
C30 C34 C36 112.4(4) . . ?
C35 C34 H34 107.3 . . ?
C30 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 S1 C8 89.8(2) . . ?
C5 S2 C23 87.8(2) . . ?
O2 C22 C23 126.1(11) . . ?
O2 C22 C4 121.6(9) . . ?
C23 C22 C4 112.3(8) . . ?
O1 C7 C6 124.3(14) . . ?
O1 C7 C8 120.2(14) . . ?
C6 C7 C8 115.4(9) . . ?
C8 S1B C6 84.1(4) . . ?
C4 S2B C23 87.5(3) . . ?
O1B C7B C8 123.1(16) . . ?
O1B C7B C1 122.6(16) . . ?
C8 C7B C1 114.3(16) . . ?
O2B C22B C5 122.6(15) . . ?
O2B C22B C23 119.5(14) . . ?
C5 C22B C23 117.9(14) . . ?

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
C6 C1 C2 C3 1.0(6) . . . . ?
C7B C1 C2 C3 177.2(11) . . . . ?
S1 C1 C2 C3 178.6(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C2 C3 C4 C22 -179.6(7) . . . . ?
C2 C3 C4 S2B 179.2(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C22 C4 C5 C6 179.8(5) . . . . ?
S2B C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C5 C22B 179.9(8) . . . . ?
S2B C4 C5 C22B -0.2(10) . . . . ?
C3 C4 C5 S2 -179.5(4) . . . . ?
C22 C4 C5 S2 -0.5(6) . . . . ?
C4 C5 C6 C7 -178.9(10) . . . . ?
S2 C5 C6 C7 1.4(9) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C22B C5 C6 C1 -178.6(12) . . . . ?
S2 C5 C6 C1 -179.5(5) . . . . ?
C4 C5 C6 S1B -179.9(5) . . . . ?
C22B C5 C6 S1B 1.2(11) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
C7B C1 C6 C5 -178.6(7) . . . . ?
S1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C7 178.2(8) . . . . ?
S1 C1 C6 C7 0.6(9) . . . . ?
C2 C1 C6 S1B 179.1(4) . . . . ?
C7B C1 C6 S1B 1.6(8) . . . . ?
C7B C8 C9 C10 -3.7(14) . . . . ?
C7 C8 C9 C10 173.1(9) . . . . ?
S1B C8 C9 C10 174.2(4) . . . . ?
S1 C8 C9 C10 -4.6(8) . . . . ?
C8 C9 C10 C15 -102.8(6) . . . . ?
C8 C9 C10 C11 78.5(6) . . . . ?
C15 C10 C11 C12 4.4(6) . . . . ?
C9 C10 C11 C12 -176.9(4) . . . . ?
C15 C10 C11 C16 -173.4(4) . . . . ?
C9 C10 C11 C16 5.3(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C16 C11 C12 C13 177.4(4) . . . . ?
C11 C12 C13 C14 -2.6(7) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C10 2.5(6) . . . . ?
C13 C14 C15 C19 -178.5(4) . . . . ?
C11 C10 C15 C14 -5.4(6) . . . . ?
C9 C10 C15 C14 175.8(4) . . . . ?
C11 C10 C15 C19 175.5(4) . . . . ?
C9 C10 C15 C19 -3.2(6) . . . . ?
C12 C11 C16 C18 -108.1(4) . . . . ?
C10 C11 C16 C18 69.5(5) . . . . ?
C12 C11 C16 C17 14.7(6) . . . . ?
C10 C11 C16 C17 -167.7(4) . . . . ?
C14 C15 C19 C21 -86.2(5) . . . . ?
C10 C15 C19 C21 92.9(5) . . . . ?
C14 C15 C19 C20 41.0(6) . . . . ?
C10 C15 C19 C20 -140.0(4) . . . . ?
C22 C23 C24 C25 -4.2(11) . . . . ?
C22B C23 C24 C25 172.8(10) . . . . ?
S2 C23 C24 C25 174.1(4) . . . . ?
S2B C23 C24 C25 -3.5(8) . . . . ?
C23 C24 C25 C26 76.6(7) . . . . ?
C23 C24 C25 C30 -102.5(6) . . . . ?
C30 C25 C26 C27 3.1(6) . . . . ?
C24 C25 C26 C27 -175.9(4) . . . . ?
C30 C25 C26 C31 -174.5(4) . . . . ?
C24 C25 C26 C31 6.5(6) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C31 C26 C27 C28 178.1(4) . . . . ?
C26 C27 C28 C29 -2.5(7) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C28 C29 C30 C25 2.4(6) . . . . ?
C28 C29 C30 C34 -179.6(4) . . . . ?
C26 C25 C30 C29 -4.6(6) . . . . ?
C24 C25 C30 C29 174.5(4) . . . . ?
C26 C25 C30 C34 177.4(4) . . . . ?
C24 C25 C30 C34 -3.5(6) . . . . ?
C25 C26 C31 C33 -168.5(4) . . . . ?
C27 C26 C31 C33 13.9(5) . . . . ?
C25 C26 C31 C32 67.8(5) . . . . ?
C27 C26 C31 C32 -109.8(4) . . . . ?
C29 C30 C34 C35 -84.2(5) . . . . ?
C25 C30 C34 C35 93.8(5) . . . . ?
C29 C30 C34 C36 40.8(6) . . . . ?
C25 C30 C34 C36 -141.3(4) . . . . ?
C6 C1 S1 C8 -1.2(4) . . . . ?
C2 C1 S1 C8 -178.8(4) . . . . ?
C9 C8 S1 C1 179.4(5) . . . . ?
C7 C8 S1 C1 1.3(7) . . . . ?
C4 C5 S2 C23 0.4(4) . . . . ?
C6 C5 S2 C23 -179.9(3) . . . . ?
C24 C23 S2 C5 -178.7(4) . . . . ?
C22 C23 S2 C5 -0.1(6) . . . . ?
C24 C23 C22 O2 -1.2(16) . . . . ?
S2 C23 C22 O2 -179.6(9) . . . . ?
C24 C23 C22 C4 178.2(5) . . . . ?
S2 C23 C22 C4 -0.1(10) . . . . ?
C5 C4 C22 O2 179.9(9) . . . . ?
C3 C4 C22 O2 -1.3(15) . . . . ?
C5 C4 C22 C23 0.4(9) . . . . ?
C3 C4 C22 C23 179.2(6) . . . . ?
C5 C6 C7 O1 1(2) . . . . ?
C1 C6 C7 O1 -178.0(14) . . . . ?
C5 C6 C7 C8 179.7(5) . . . . ?
C1 C6 C7 C8 0.5(13) . . . . ?
C9 C8 C7 O1 -1(2) . . . . ?
S1 C8 C7 O1 177.3(13) . . . . ?
C9 C8 C7 C6 -179.2(7) . . . . ?
S1 C8 C7 C6 -1.3(12) . . . . ?
C7B C8 S1B C6 -0.8(11) . . . . ?
C9 C8 S1B C6 -179.0(4) . . . . ?
C5 C6 S1B C8 179.5(3) . . . . ?
C1 C6 S1B C8 -0.7(5) . . . . ?
C5 C4 S2B C23 -0.8(6) . . . . ?
C3 C4 S2B C23 179.1(4) . . . . ?
C9 C8 C7B O1B -2(3) . . . . ?
S1B C8 C7B O1B 179.9(14) . . . . ?
C9 C8 C7B C1 179.7(6) . . . . ?
S1B C8 C7B C1 1.8(17) . . . . ?
C6 C1 C7B O1B 179.8(16) . . . . ?
C2 C1 C7B O1B 3(3) . . . . ?
C6 C1 C7B C8 -2.1(14) . . . . ?
C2 C1 C7B C8 -178.7(7) . . . . ?
C4 C5 C22B O2B -178.8(15) . . . . ?
C6 C5 C22B O2B 0(2) . . . . ?
C4 C5 C22B C23 1.5(15) . . . . ?
C6 C5 C22B C23 -179.5(6) . . . . ?
C24 C23 C22B O2B 1(2) . . . . ?
S2B C23 C22B O2B 178.3(14) . . . . ?
C24 C23 C22B C5 -178.9(8) . . . . ?
S2B C23 C22B C5 -2.0(14) . . . . ?

_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.
;

_audit_block_code                C36H38O2S2_tv292_carell
_audit_creation_method           SHELXL-2016/6
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 O2 S2'
_chemical_formula_sum            'C36 H38 O2 S2'
_chemical_formula_weight         566.78 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1208 #?# check!


####################################################################### 
# 
# 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_xv069
_database_code_depnum_ccdc_archive 'CCDC 1895440'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_chemical_name_common            KH-11
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100 #?# in millimeters
_exptl_crystal_size_mid          0.070 #?# in millimeters
_exptl_crystal_size_min          0.040 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      103.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   9.4599(7)
_cell_length_b                   10.4995(8)
_cell_length_c                   17.9405(13)
_cell_angle_alpha                82.254(2)
_cell_angle_beta                 86.522(3)
_cell_angle_gamma                88.292(2)
_cell_volume                     1762.0(2)
_cell_measurement_temperature    103.(2) #?# in K
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.8117
_cell_measurement_theta_max      27.0896
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            27902 #xl
_diffrn_reflns_av_R_equivalents  0.0535 #xl
_diffrn_reflns_av_unetI/netI     0.0517 #xl
_diffrn_reflns_limit_h_min       -12 #xl
_diffrn_reflns_limit_h_max       12 #xl
_diffrn_reflns_limit_k_min       -13 #xl
_diffrn_reflns_limit_k_max       13 #xl
_diffrn_reflns_limit_l_min       -22 #xl
_diffrn_reflns_limit_l_max       22 #xl
_diffrn_reflns_theta_min         2.501 #xl
_diffrn_reflns_theta_max         27.102 #xl
_diffrn_measured_fraction_theta_max 0.998 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

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

_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'

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'

_reflns_number_total             7749 #xl
_reflns_number_gt                6137 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+0.8010P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         7749 #xl
_refine_ls_number_parameters     484 #xl
_refine_ls_number_restraints     41 #xl
_refine_ls_R_factor_all          0.0660 #xl
_refine_ls_R_factor_gt           0.0501 #xl
_refine_ls_wR_factor_ref         0.1452 #xl
_refine_ls_wR_factor_gt          0.1333 #xl
_refine_ls_goodness_of_fit_ref   1.045 #xl
_refine_ls_restrained_S_all      1.045 #xl
_refine_ls_shift/su_max          0.021 #xl
_refine_ls_shift/su_mean         0.001 #xl
_refine_diff_density_max         0.345 #xl
_refine_diff_density_min         -0.303 #xl
_refine_diff_density_rms         0.066 #xl

_refine_special_details          
;
Three of four tBu groups are disordered. Split models have been applied to +
describe the disorder.the sof ratios are 0.75/0,25, 0.87/0,13 and 0.83/0.17.
The minor parts have been refined isotropically. Geometric restraints have 
been applied to model the minor parts similarly to the main parts (SAME
instruction in SHELXL).
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

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 0.13591(5) 0.56843(5) 0.60473(3) 0.02878(14) Uani 1 1 d . . . . .
S2 S 0.50772(5) 0.60802(4) 0.36024(2) 0.02473(13) Uani 1 1 d . . . . .
O1 O 0.27887(16) 0.41712(13) 0.42909(8) 0.0337(3) Uani 1 1 d . . . . .
O2 O 0.67039(19) 0.91937(15) 0.40937(9) 0.0467(4) Uani 1 1 d . . . . .
C1 C 0.2713(2) 0.65644(18) 0.55183(10) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.3260(3) 0.7686(2) 0.57040(12) 0.0374(5) Uani 1 1 d . . . . .
H2 H 0.288590 0.805504 0.613133 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4362(3) 0.8248(2) 0.52511(12) 0.0406(5) Uani 1 1 d . . . . .
H3 H 0.477302 0.899989 0.537658 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4882(2) 0.77243(19) 0.46085(11) 0.0314(4) Uani 1 1 d . . . . .
C5 C 0.4306(2) 0.66097(17) 0.44241(10) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.3221(2) 0.60130(17) 0.48854(10) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.2528(2) 0.48144(18) 0.48031(10) 0.0254(4) Uani 1 1 d . . . . .
C8 C 0.1482(2) 0.44699(18) 0.54544(10) 0.0269(4) Uani 1 1 d . . . . .
C9 C 0.0808(2) 0.33458(18) 0.55460(10) 0.0279(4) Uani 1 1 d . . . . .
H9 H 0.100476 0.284192 0.514860 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0168(2) 0.27621(19) 0.61429(11) 0.0276(4) Uani 1 1 d . . . . .
C11 C -0.0686(2) 0.33790(19) 0.67567(11) 0.0280(4) Uani 1 1 d . . . . .
H11 H -0.043181 0.424121 0.677857 0.034 Uiso 1 1 calc R U . . .
C12 C -0.1560(2) 0.27523(19) 0.73300(11) 0.0281(4) Uani 1 1 d . . . . .
C13 C -0.1921(2) 0.1496(2) 0.72783(11) 0.0348(5) Uani 1 1 d . . . . .
H13 H -0.251256 0.105630 0.767084 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1450(2) 0.0849(2) 0.66728(12) 0.0352(5) Uani 1 1 d . . . . .
C15 C -0.0571(2) 0.15080(19) 0.61093(11) 0.0304(4) Uani 1 1 d . . . . .
H15 H -0.023892 0.109219 0.569157 0.036 Uiso 1 1 calc R U . . .
C16 C -0.2037(2) 0.3411(2) 0.80235(11) 0.0309(4) Uani 1 1 d . . . . .
C17 C -0.2210(3) 0.4865(2) 0.78131(14) 0.0515(7) Uani 1 1 d . . . . .
H17A H -0.258308 0.524942 0.825506 0.077 Uiso 1 1 calc R U . . .
H17B H -0.286875 0.504646 0.740931 0.077 Uiso 1 1 calc R U . . .
H17C H -0.128725 0.523103 0.763995 0.077 Uiso 1 1 calc R U . . .
C18 C -0.0900(2) 0.3128(3) 0.85978(13) 0.0519(7) Uani 1 1 d . . . . .
H18A H -0.119707 0.350428 0.905505 0.078 Uiso 1 1 calc R U . . .
H18B H -0.000528 0.350344 0.838276 0.078 Uiso 1 1 calc R U . . .
H18C H -0.077063 0.219620 0.872345 0.078 Uiso 1 1 calc R U . . .
C19 C -0.3445(2) 0.2896(2) 0.83874(13) 0.0384(5) Uani 1 1 d . . . . .
H19A H -0.375615 0.338671 0.879740 0.058 Uiso 1 1 calc R U . . .
H19B H -0.332206 0.198703 0.858929 0.058 Uiso 1 1 calc R U . . .
H19C H -0.415841 0.298335 0.800902 0.058 Uiso 1 1 calc R U . . .
C20 C -0.1825(8) -0.0557(7) 0.6674(4) 0.0481(13) Uani 0.831(6) 1 d D U P A 1
C21 C -0.3414(5) -0.0772(4) 0.6908(3) 0.0716(14) Uani 0.831(6) 1 d D . P A 1
H21A H -0.364903 -0.166110 0.686391 0.107 Uiso 0.831(6) 1 calc R U P A 1
H21B H -0.399530 -0.018143 0.657645 0.107 Uiso 0.831(6) 1 calc R U P A 1
H21C H -0.360256 -0.061085 0.743036 0.107 Uiso 0.831(6) 1 calc R U P A 1
C22 C -0.1571(6) -0.0959(3) 0.5889(2) 0.0792(18) Uani 0.831(6) 1 d D . P A 1
H22A H -0.190871 -0.183305 0.589297 0.119 Uiso 0.831(6) 1 calc R U P A 1
H22B H -0.055591 -0.093487 0.574368 0.119 Uiso 0.831(6) 1 calc R U P A 1
H22C H -0.208671 -0.036525 0.552615 0.119 Uiso 0.831(6) 1 calc R U P A 1
C23 C -0.0914(6) -0.1381(3) 0.7216(3) 0.0908(18) Uani 0.831(6) 1 d D . P A 1
H23A H -0.110026 -0.228952 0.720056 0.136 Uiso 0.831(6) 1 calc R U P A 1
H23B H -0.113522 -0.117366 0.772780 0.136 Uiso 0.831(6) 1 calc R U P A 1
H23C H 0.008703 -0.121514 0.707393 0.136 Uiso 0.831(6) 1 calc R U P A 1
C20B C -0.186(3) -0.054(3) 0.6562(14) 0.038(4) Uani 0.169(6) 1 d D U P A 2
C21B C -0.0454(18) -0.1394(19) 0.6544(12) 0.070(6) Uiso 0.169(6) 1 d D . P A 2
H21D H -0.069432 -0.229913 0.656022 0.105 Uiso 0.169(6) 1 calc R U P A 2
H21E H 0.008529 -0.129230 0.698119 0.105 Uiso 0.169(6) 1 calc R U P A 2
H21F H 0.011945 -0.111777 0.608030 0.105 Uiso 0.169(6) 1 calc R U P A 2
C22B C -0.272(2) -0.1170(19) 0.7262(10) 0.060(5) Uiso 0.169(6) 1 d D . P A 2
H22D H -0.309086 -0.198909 0.716146 0.090 Uiso 0.169(6) 1 calc R U P A 2
H22E H -0.351718 -0.059633 0.738299 0.090 Uiso 0.169(6) 1 calc R U P A 2
H22F H -0.211463 -0.132383 0.768948 0.090 Uiso 0.169(6) 1 calc R U P A 2
C23B C -0.261(2) -0.061(2) 0.5871(10) 0.068(6) Uiso 0.169(6) 1 d D . P A 2
H23D H -0.293777 -0.148914 0.587081 0.101 Uiso 0.169(6) 1 calc R U P A 2
H23E H -0.196703 -0.037790 0.542806 0.101 Uiso 0.169(6) 1 calc R U P A 2
H23F H -0.342869 -0.001421 0.585417 0.101 Uiso 0.169(6) 1 calc R U P A 2
C24 C 0.6013(2) 0.82386(19) 0.40647(12) 0.0337(5) Uani 1 1 d . . . . .
C25 C 0.6178(2) 0.74301(18) 0.34358(11) 0.0271(4) Uani 1 1 d . . . . .
C26 C 0.6976(2) 0.78169(19) 0.28086(11) 0.0298(4) Uani 1 1 d . . . . .
H26 H 0.750794 0.856762 0.281724 0.036 Uiso 1 1 calc R U . . .
C27 C 0.71342(19) 0.72341(19) 0.21141(11) 0.0272(4) Uani 1 1 d . . . . .
C28 C 0.70661(19) 0.59129(19) 0.21041(11) 0.0276(4) Uani 1 1 d . . . . .
H28 H 0.696351 0.535504 0.256614 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7147(2) 0.5396(2) 0.14235(12) 0.0327(5) Uani 1 1 d . . . . .
C30 C 0.7295(2) 0.6243(2) 0.07596(12) 0.0395(5) Uani 1 1 d . . . . .
H30 H 0.733044 0.590365 0.029400 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7395(2) 0.7570(3) 0.07450(12) 0.0407(5) Uani 1 1 d . . . . .
C32 C 0.7327(2) 0.8051(2) 0.14305(11) 0.0330(4) Uani 1 1 d . . . . .
H32 H 0.741185 0.894910 0.143706 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7097(7) 0.3892(7) 0.1460(4) 0.0391(14) Uani 0.752(5) 1 d D U P B 1
C34 C 0.7120(4) 0.3506(4) 0.0660(2) 0.0533(10) Uani 0.752(5) 1 d D . P B 1
H34A H 0.703756 0.257156 0.069386 0.080 Uiso 0.752(5) 1 calc R U P B 1
H34B H 0.801270 0.377034 0.038528 0.080 Uiso 0.752(5) 1 calc R U P B 1
H34C H 0.632440 0.393076 0.039382 0.080 Uiso 0.752(5) 1 calc R U P B 1
C35 C 0.8389(4) 0.3293(3) 0.1848(2) 0.0521(10) Uani 0.752(5) 1 d D . P B 1
H35A H 0.841627 0.236341 0.183086 0.078 Uiso 0.752(5) 1 calc R U P B 1
H35B H 0.833457 0.345607 0.237463 0.078 Uiso 0.752(5) 1 calc R U P B 1
H35C H 0.924958 0.367265 0.158980 0.078 Uiso 0.752(5) 1 calc R U P B 1
C36 C 0.5751(4) 0.3396(3) 0.1896(2) 0.0535(10) Uani 0.752(5) 1 d D . P B 1
H36A H 0.574875 0.245552 0.193608 0.080 Uiso 0.752(5) 1 calc R U P B 1
H36B H 0.492482 0.375648 0.163004 0.080 Uiso 0.752(5) 1 calc R U P B 1
H36C H 0.571210 0.365499 0.240129 0.080 Uiso 0.752(5) 1 calc R U P B 1
C33B C 0.7153(19) 0.406(3) 0.1347(11) 0.039(4) Uani 0.248(5) 1 d D U P B 2
C34B C 0.8637(13) 0.3606(14) 0.1067(8) 0.076(4) Uiso 0.248(5) 1 d D . P B 2
H34D H 0.859618 0.271211 0.096958 0.114 Uiso 0.248(5) 1 calc R U P B 2
H34E H 0.931290 0.366518 0.145356 0.114 Uiso 0.248(5) 1 calc R U P B 2
H34F H 0.894263 0.415158 0.060207 0.114 Uiso 0.248(5) 1 calc R U P B 2
C35B C 0.6873(16) 0.3262(14) 0.2121(8) 0.074(4) Uiso 0.248(5) 1 d D . P B 2
H35D H 0.692643 0.234511 0.206623 0.111 Uiso 0.248(5) 1 calc R U P B 2
H35E H 0.592842 0.347936 0.232846 0.111 Uiso 0.248(5) 1 calc R U P B 2
H35F H 0.758701 0.345042 0.246212 0.111 Uiso 0.248(5) 1 calc R U P B 2
C36B C 0.6066(17) 0.3779(16) 0.0801(9) 0.089(5) Uiso 0.248(5) 1 d D . P B 2
H36D H 0.596540 0.284661 0.083011 0.133 Uiso 0.248(5) 1 calc R U P B 2
H36E H 0.638347 0.413275 0.028652 0.133 Uiso 0.248(5) 1 calc R U P B 2
H36F H 0.515101 0.417419 0.093508 0.133 Uiso 0.248(5) 1 calc R U P B 2
C37 C 0.7611(5) 0.8467(5) 0.0000(3) 0.0534(10) Uani 0.872(5) 1 d D U P C 1
C38 C 0.6290(4) 0.8369(5) -0.0459(2) 0.0810(15) Uani 0.872(5) 1 d D . P C 1
H38A H 0.637971 0.895840 -0.093101 0.121 Uiso 0.872(5) 1 calc R U P C 1
H38B H 0.543730 0.859895 -0.016420 0.121 Uiso 0.872(5) 1 calc R U P C 1
H38C H 0.621869 0.748609 -0.057226 0.121 Uiso 0.872(5) 1 calc R U P C 1
C39 C 0.7774(5) 0.9861(4) 0.01079(19) 0.0774(13) Uani 0.872(5) 1 d D . P C 1
H39A H 0.792750 1.038235 -0.038460 0.116 Uiso 0.872(5) 1 calc R U P C 1
H39B H 0.858769 0.993439 0.041156 0.116 Uiso 0.872(5) 1 calc R U P C 1
H39C H 0.691364 1.016670 0.036656 0.116 Uiso 0.872(5) 1 calc R U P C 1
C40 C 0.8941(4) 0.8012(5) -0.04418(18) 0.0744(13) Uani 0.872(5) 1 d D . P C 1
H40A H 0.907812 0.857333 -0.092197 0.112 Uiso 0.872(5) 1 calc R U P C 1
H40B H 0.881737 0.712661 -0.053876 0.112 Uiso 0.872(5) 1 calc R U P C 1
H40C H 0.977232 0.804659 -0.014515 0.112 Uiso 0.872(5) 1 calc R U P C 1
C37B C 0.726(3) 0.827(3) -0.0084(17) 0.052(5) Uani 0.128(5) 1 d D U P C 2
C38B C 0.732(2) 0.7432(17) -0.0736(8) 0.058(6) Uiso 0.128(5) 1 d D . P C 2
H38D H 0.731277 0.799262 -0.121908 0.087 Uiso 0.128(5) 1 calc R U P C 2
H38E H 0.648733 0.688132 -0.068144 0.087 Uiso 0.128(5) 1 calc R U P C 2
H38F H 0.818139 0.689588 -0.071885 0.087 Uiso 0.128(5) 1 calc R U P C 2
C39B C 0.865(2) 0.895(2) -0.0174(14) 0.061(6) Uiso 0.128(5) 1 d D . P C 2
H39D H 0.871274 0.949589 -0.066271 0.091 Uiso 0.128(5) 1 calc R U P C 2
H39E H 0.942906 0.831534 -0.014959 0.091 Uiso 0.128(5) 1 calc R U P C 2
H39F H 0.870136 0.948325 0.023062 0.091 Uiso 0.128(5) 1 calc R U P C 2
C40B C 0.595(3) 0.916(3) -0.0095(19) 0.087(9) Uiso 0.128(5) 1 d D . P C 2
H40D H 0.590972 0.967579 -0.059203 0.131 Uiso 0.128(5) 1 calc R U P C 2
H40E H 0.600272 0.973443 0.029036 0.131 Uiso 0.128(5) 1 calc R U P C 2
H40F H 0.509339 0.864782 0.000968 0.131 Uiso 0.128(5) 1 calc R U P C 2


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 C1 1.755(2) . ?
S1 C8 1.7643(19) . ?
S2 C5 1.7553(18) . ?
S2 C25 1.7659(19) . ?
O1 C7 1.221(2) . ?
O2 C24 1.222(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.396(2) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C24 1.468(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.465(3) . ?
C7 C8 1.497(3) . ?
C8 C9 1.344(3) . ?
C9 C10 1.453(3) . ?
C9 H9 0.9500 . ?
C10 C15 1.392(3) . ?
C10 C11 1.407(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 C16 1.541(3) . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C20 1.528(7) . ?
C14 C20B 1.56(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.527(3) . ?
C16 C17 1.529(3) . ?
C16 C18 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.506(9) . ?
C20 C22 1.528(7) . ?
C20 C21 1.551(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20B C23B 1.48(2) . ?
C20B C22B 1.54(2) . ?
C20B C21B 1.58(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C25 1.499(3) . ?
C25 C26 1.339(3) . ?
C26 C27 1.458(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 C32 1.404(3) . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C33B 1.43(3) . ?
C29 C33 1.574(8) . ?
C30 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C37 1.535(5) . ?
C31 C37B 1.58(3) . ?
C32 H32 0.9500 . ?
C33 C36 1.520(8) . ?
C33 C35 1.521(7) . ?
C33 C34 1.542(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33B C36B 1.524(17) . ?
C33B C35B 1.536(18) . ?
C33B C34B 1.546(17) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C39 1.515(6) . ?
C37 C40 1.544(6) . ?
C37 C38 1.551(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37B C39B 1.504(18) . ?
C37B C40B 1.53(2) . ?
C37B C38B 1.549(19) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?

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
C1 S1 C8 92.29(9) . . ?
C5 S2 C25 91.11(9) . . ?
C2 C1 C6 122.26(18) . . ?
C2 C1 S1 124.51(15) . . ?
C6 C1 S1 113.22(14) . . ?
C3 C2 C1 118.14(18) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.82(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.27(19) . . ?
C5 C4 C24 112.96(16) . . ?
C3 C4 C24 126.76(18) . . ?
C6 C5 C4 119.61(16) . . ?
C6 C5 S2 125.84(14) . . ?
C4 C5 S2 114.55(14) . . ?
C5 C6 C1 118.87(17) . . ?
C5 C6 C7 127.52(16) . . ?
C1 C6 C7 113.60(16) . . ?
O1 C7 C6 125.21(17) . . ?
O1 C7 C8 124.86(17) . . ?
C6 C7 C8 109.91(15) . . ?
C9 C8 C7 121.20(17) . . ?
C9 C8 S1 127.98(15) . . ?
C7 C8 S1 110.78(13) . . ?
C8 C9 C10 131.63(17) . . ?
C8 C9 H9 114.2 . . ?
C10 C9 H9 114.2 . . ?
C15 C10 C11 118.85(18) . . ?
C15 C10 C9 117.42(17) . . ?
C11 C10 C9 123.71(17) . . ?
C12 C11 C10 121.24(18) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 117.96(18) . . ?
C11 C12 C16 120.52(17) . . ?
C13 C12 C16 121.42(17) . . ?
C12 C13 C14 122.89(19) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 117.49(19) . . ?
C15 C14 C20 122.4(3) . . ?
C13 C14 C20 120.0(3) . . ?
C15 C14 C20B 116.9(10) . . ?
C13 C14 C20B 125.6(10) . . ?
C14 C15 C10 121.57(18) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C19 C16 C17 108.14(18) . . ?
C19 C16 C18 108.63(18) . . ?
C17 C16 C18 109.3(2) . . ?
C19 C16 C12 111.73(16) . . ?
C17 C16 C12 111.26(17) . . ?
C18 C16 C12 107.70(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 109.5(5) . . ?
C23 C20 C14 108.5(5) . . ?
C22 C20 C14 111.0(4) . . ?
C23 C20 C21 110.2(5) . . ?
C22 C20 C21 106.8(5) . . ?
C14 C20 C21 110.8(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23B C20B C22B 111(2) . . ?
C23B C20B C14 114.1(18) . . ?
C22B C20B C14 110.0(18) . . ?
C23B C20B C21B 109.3(19) . . ?
C22B C20B C21B 104.0(17) . . ?
C14 C20B C21B 107.9(19) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O2 C24 C4 126.59(18) . . ?
O2 C24 C25 123.96(18) . . ?
C4 C24 C25 109.42(16) . . ?
C26 C25 C24 120.87(17) . . ?
C26 C25 S2 127.10(15) . . ?
C24 C25 S2 111.71(14) . . ?
C25 C26 C27 128.36(18) . . ?
C25 C26 H26 115.8 . . ?
C27 C26 H26 115.8 . . ?
C28 C27 C32 119.30(18) . . ?
C28 C27 C26 122.64(18) . . ?
C32 C27 C26 118.05(18) . . ?
C27 C28 C29 120.94(19) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 117.8(2) . . ?
C30 C29 C33B 116.4(8) . . ?
C28 C29 C33B 125.8(8) . . ?
C30 C29 C33 124.3(3) . . ?
C28 C29 C33 117.9(3) . . ?
C29 C30 C31 123.07(19) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 C37 120.9(3) . . ?
C30 C31 C37 121.4(3) . . ?
C32 C31 C37B 131.0(10) . . ?
C30 C31 C37B 110.0(9) . . ?
C31 C32 C27 121.1(2) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C36 C33 C35 110.0(5) . . ?
C36 C33 C34 108.7(5) . . ?
C35 C33 C34 108.8(4) . . ?
C36 C33 C29 110.0(4) . . ?
C35 C33 C29 108.9(4) . . ?
C34 C33 C29 110.5(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C33B C36B 111.2(14) . . ?
C29 C33B C35B 110.0(14) . . ?
C36B C33B C35B 110.7(16) . . ?
C29 C33B C34B 110.8(15) . . ?
C36B C33B C34B 109.3(15) . . ?
C35B C33B C34B 104.7(14) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39 C37 C31 113.2(3) . . ?
C39 C37 C40 109.2(4) . . ?
C31 C37 C40 109.0(3) . . ?
C39 C37 C38 108.5(4) . . ?
C31 C37 C38 107.5(3) . . ?
C40 C37 C38 109.4(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39B C37B C40B 114(2) . . ?
C39B C37B C38B 104.7(18) . . ?
C40B C37B C38B 112(2) . . ?
C39B C37B C31 98.4(17) . . ?
C40B C37B C31 108(2) . . ?
C38B C37B C31 118(2) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 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
C8 S1 C1 C2 -176.1(2) . . . . ?
C8 S1 C1 C6 2.80(16) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
S1 C1 C2 C3 177.51(18) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C2 C3 C4 C24 178.0(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C24 C4 C5 C6 -179.83(18) . . . . ?
C3 C4 C5 S2 -179.98(17) . . . . ?
C24 C4 C5 S2 0.8(2) . . . . ?
C25 S2 C5 C6 177.50(18) . . . . ?
C25 S2 C5 C4 -3.20(16) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
S2 C5 C6 C1 -179.42(14) . . . . ?
C4 C5 C6 C7 -177.20(18) . . . . ?
S2 C5 C6 C7 2.1(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
S1 C1 C6 C5 -179.30(14) . . . . ?
C2 C1 C6 C7 178.37(19) . . . . ?
S1 C1 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 O1 -2.1(3) . . . . ?
C1 C6 C7 O1 179.30(18) . . . . ?
C5 C6 C7 C8 176.07(18) . . . . ?
C1 C6 C7 C8 -2.5(2) . . . . ?
O1 C7 C8 C9 4.7(3) . . . . ?
C6 C7 C8 C9 -173.52(18) . . . . ?
O1 C7 C8 S1 -177.33(16) . . . . ?
C6 C7 C8 S1 4.48(19) . . . . ?
C1 S1 C8 C9 173.69(19) . . . . ?
C1 S1 C8 C7 -4.14(15) . . . . ?
C7 C8 C9 C10 175.67(19) . . . . ?
S1 C8 C9 C10 -2.0(3) . . . . ?
C8 C9 C10 C15 -173.3(2) . . . . ?
C8 C9 C10 C11 4.8(3) . . . . ?
C15 C10 C11 C12 1.3(3) . . . . ?
C9 C10 C11 C12 -176.75(18) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C12 C16 175.94(17) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C16 C12 C13 C14 -176.95(19) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C12 C13 C14 C20 176.7(4) . . . . ?
C12 C13 C14 C20B -177.4(12) . . . . ?
C13 C14 C15 C10 0.1(3) . . . . ?
C20 C14 C15 C10 -175.7(4) . . . . ?
C20B C14 C15 C10 178.4(11) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
C9 C10 C15 C14 177.05(19) . . . . ?
C11 C12 C16 C19 153.84(19) . . . . ?
C13 C12 C16 C19 -29.8(3) . . . . ?
C11 C12 C16 C17 32.9(3) . . . . ?
C13 C12 C16 C17 -150.8(2) . . . . ?
C11 C12 C16 C18 -86.9(2) . . . . ?
C13 C12 C16 C18 89.4(2) . . . . ?
C15 C14 C20 C23 100.6(4) . . . . ?
C13 C14 C20 C23 -75.2(5) . . . . ?
C15 C14 C20 C22 -19.8(7) . . . . ?
C13 C14 C20 C22 164.4(4) . . . . ?
C15 C14 C20 C21 -138.3(4) . . . . ?
C13 C14 C20 C21 45.9(6) . . . . ?
C15 C14 C20B C23B -59(2) . . . . ?
C13 C14 C20B C23B 118.8(16) . . . . ?
C15 C14 C20B C22B 175.2(12) . . . . ?
C13 C14 C20B C22B -7(2) . . . . ?
C15 C14 C20B C21B 62.4(17) . . . . ?
C13 C14 C20B C21B -119.5(14) . . . . ?
C5 C4 C24 O2 -179.3(2) . . . . ?
C3 C4 C24 O2 1.6(4) . . . . ?
C5 C4 C24 C25 2.6(3) . . . . ?
C3 C4 C24 C25 -176.5(2) . . . . ?
O2 C24 C25 C26 -9.2(3) . . . . ?
C4 C24 C25 C26 169.00(19) . . . . ?
O2 C24 C25 S2 176.90(19) . . . . ?
C4 C24 C25 S2 -4.9(2) . . . . ?
C5 S2 C25 C26 -168.9(2) . . . . ?
C5 S2 C25 C24 4.60(15) . . . . ?
C24 C25 C26 C27 -172.73(19) . . . . ?
S2 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 -32.8(3) . . . . ?
C25 C26 C27 C32 145.5(2) . . . . ?
C32 C27 C28 C29 -1.8(3) . . . . ?
C26 C27 C28 C29 176.53(18) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C33B 177.0(9) . . . . ?
C27 C28 C29 C33 178.6(3) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C33B C29 C30 C31 -176.0(8) . . . . ?
C33 C29 C30 C31 -177.3(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C29 C30 C31 C37 177.8(3) . . . . ?
C29 C30 C31 C37B -169.2(10) . . . . ?
C30 C31 C32 C27 -1.3(3) . . . . ?
C37 C31 C32 C27 -179.8(2) . . . . ?
C37B C31 C32 C27 164.4(12) . . . . ?
C28 C27 C32 C31 2.5(3) . . . . ?
C26 C27 C32 C31 -175.90(19) . . . . ?
C30 C29 C33 C36 -124.4(4) . . . . ?
C28 C29 C33 C36 57.1(5) . . . . ?
C30 C29 C33 C35 115.0(4) . . . . ?
C28 C29 C33 C35 -63.5(5) . . . . ?
C30 C29 C33 C34 -4.3(6) . . . . ?
C28 C29 C33 C34 177.1(3) . . . . ?
C30 C29 C33B C36B -53.0(15) . . . . ?
C28 C29 C33B C36B 130.0(11) . . . . ?
C30 C29 C33B C35B -176.0(8) . . . . ?
C28 C29 C33B C35B 7.0(16) . . . . ?
C30 C29 C33B C34B 68.7(13) . . . . ?
C28 C29 C33B C34B -108.3(12) . . . . ?
C32 C31 C37 C39 1.6(5) . . . . ?
C30 C31 C37 C39 -176.8(3) . . . . ?
C32 C31 C37 C40 123.3(3) . . . . ?
C30 C31 C37 C40 -55.1(4) . . . . ?
C32 C31 C37 C38 -118.2(4) . . . . ?
C30 C31 C37 C38 63.4(4) . . . . ?
C32 C31 C37B C39B 71.1(18) . . . . ?
C30 C31 C37B C39B -122.3(13) . . . . ?
C32 C31 C37B C40B -48(2) . . . . ?
C30 C31 C37B C40B 118.4(16) . . . . ?
C32 C31 C37B C38B -177.1(12) . . . . ?
C30 C31 C37B C38B -11(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.
;

_audit_block_code                C40H46O2S2_xv069_dube
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 O2 S2'
_chemical_formula_sum            'C40 H46 O2 S2'
_chemical_formula_weight         622.89 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             668 #?# check!

####################################################################### 
# 
# 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_tv269
_database_code_depnum_ccdc_archive 'CCDC 1895438'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_chemical_name_common            ? #?# use for preliminary identification
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       platelet #?# e.g.: 
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090 #?# in millimeters
_exptl_crystal_size_mid          0.050 #?# in millimeters
_exptl_crystal_size_min          0.020 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
 ?
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   11.3446(8)
_cell_length_b                   17.7470(13)
_cell_length_c                   17.3945(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.039(2)
_cell_angle_gamma                90
_cell_volume                     3475.7(4)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    5341
_cell_measurement_theta_min      2.9228
_cell_measurement_theta_max      24.1289
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'

_diffrn_reflns_number            35232 #xl
_diffrn_reflns_av_R_equivalents  0.0954 #xl
_diffrn_reflns_av_unetI/netI     0.0565 #xl
_diffrn_reflns_limit_h_min       -12 #xl
_diffrn_reflns_limit_h_max       13 #xl
_diffrn_reflns_limit_k_min       -20 #xl
_diffrn_reflns_limit_k_max       20 #xl
_diffrn_reflns_limit_l_min       -19 #xl
_diffrn_reflns_limit_l_max       20 #xl
_diffrn_reflns_theta_min         2.277 #xl
_diffrn_reflns_theta_max         24.14 #xl
_diffrn_measured_fraction_theta_max 0.997 #xl
_diffrn_reflns_theta_full        24.190 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n' #?# style: 'P 21/c' 'R -3 m'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14

_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'

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'

_reflns_number_total             5579 #xl
_reflns_number_gt                3976 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+2.4571P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?# mixed --> _refine_special_details
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         5579 #xl
_refine_ls_number_parameters     419 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0798 #xl
_refine_ls_R_factor_gt           0.0463 #xl
_refine_ls_wR_factor_ref         0.1098 #xl
_refine_ls_wR_factor_gt          0.0976 #xl
_refine_ls_goodness_of_fit_ref   1.028 #xl
_refine_ls_restrained_S_all      1.028 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.280 #xl
_refine_diff_density_min         -0.262 #xl
_refine_diff_density_rms         0.053 #xl

_refine_special_details          
;
 ?
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?

_computing_publication_material  ?

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
C1 C 0.3401(2) 0.53483(14) 0.54441(14) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.2388(2) 0.56159(14) 0.49856(14) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.1671(2) 0.50594(14) 0.46100(14) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.1913(2) 0.42869(14) 0.47035(14) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.2935(2) 0.40436(14) 0.51470(14) 0.0175(6) Uani 1 1 d . . . . .
H5 H 0.3112 0.3522 0.5202 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3699(2) 0.45832(14) 0.55113(14) 0.0163(6) Uani 1 1 d . . . . .
C7 C 0.4856(2) 0.44485(15) 0.59778(14) 0.0174(6) Uani 1 1 d . . . . .
C8 C 0.5358(2) 0.51785(14) 0.62913(14) 0.0177(6) Uani 1 1 d . . . . .
C9 C 0.6382(2) 0.52011(14) 0.67769(14) 0.0185(6) Uani 1 1 d . . . . .
H9 H 0.6746 0.4726 0.6895 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7012(2) 0.58475(14) 0.71469(14) 0.0177(6) Uani 1 1 d . . . . .
C11 C 0.7842(2) 0.57234(14) 0.78005(14) 0.0192(6) Uani 1 1 d . . . . .
H11 H 0.8005 0.5222 0.7975 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8435(2) 0.63233(14) 0.82014(14) 0.0184(6) Uani 1 1 d . . . . .
C13 C 0.8183(2) 0.70432(14) 0.79234(14) 0.0187(6) Uani 1 1 d . . . . .
H13 H 0.8570 0.7457 0.8194 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7383(2) 0.71905(14) 0.72606(14) 0.0169(6) Uani 1 1 d . . . . .
C15 C 0.6808(2) 0.65833(14) 0.68814(15) 0.0177(6) Uani 1 1 d . . . . .
H15 H 0.6262 0.6670 0.6431 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2133(3) 0.64445(14) 0.49035(16) 0.0232(6) Uani 1 1 d . . . . .
H16A H 0.2686 0.6675 0.4581 0.035 Uiso 1 1 calc R U . . .
H16B H 0.2231 0.6681 0.5417 0.035 Uiso 1 1 calc R U . . .
H16C H 0.1316 0.6519 0.4659 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9286(2) 0.61889(15) 0.89453(15) 0.0213(6) Uani 1 1 d . . . . .
C18 C 0.9947(3) 0.54427(15) 0.89165(16) 0.0275(7) Uani 1 1 d . . . . .
H18A H 1.0347 0.5426 0.8448 0.041 Uiso 1 1 calc R U . . .
H18B H 0.9381 0.5025 0.8908 0.041 Uiso 1 1 calc R U . . .
H18C H 1.0538 0.5398 0.9375 0.041 Uiso 1 1 calc R U . . .
C19 C 1.0206(3) 0.68198(16) 0.90728(18) 0.0355(8) Uani 1 1 d . . . . .
H19A H 1.0601 0.6880 0.8606 0.053 Uiso 1 1 calc R U . . .
H19B H 1.0797 0.6692 0.9512 0.053 Uiso 1 1 calc R U . . .
H19C H 0.9811 0.7292 0.9182 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8554(3) 0.6173(2) 0.96265(16) 0.0402(8) Uani 1 1 d . . . . .
H20A H 0.8153 0.6659 0.9662 0.060 Uiso 1 1 calc R U . . .
H20B H 0.9080 0.6080 1.0107 0.060 Uiso 1 1 calc R U . . .
H20C H 0.7960 0.5771 0.9547 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7144(2) 0.80055(14) 0.69916(15) 0.0187(6) Uani 1 1 d . . . . .
C22 C 0.8319(2) 0.83841(15) 0.68721(16) 0.0250(7) Uani 1 1 d . . . . .
H22A H 0.8720 0.8087 0.6507 0.038 Uiso 1 1 calc R U . . .
H22B H 0.8827 0.8416 0.7369 0.038 Uiso 1 1 calc R U . . .
H22C H 0.8163 0.8892 0.6664 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6574(2) 0.84224(15) 0.76204(15) 0.0235(6) Uani 1 1 d . . . . .
H23A H 0.6352 0.8932 0.7441 0.035 Uiso 1 1 calc R U . . .
H23B H 0.7141 0.8452 0.8092 0.035 Uiso 1 1 calc R U . . .
H23C H 0.5862 0.8150 0.7732 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6323(3) 0.80403(15) 0.62234(15) 0.0263(7) Uani 1 1 d . . . . .
H24A H 0.6198 0.8567 0.6067 0.039 Uiso 1 1 calc R U . . .
H24B H 0.5559 0.7808 0.6289 0.039 Uiso 1 1 calc R U . . .
H24C H 0.6690 0.7768 0.5824 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0980(2) 0.38059(15) 0.42877(15) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.0068(2) 0.42816(15) 0.38229(15) 0.0209(6) Uani 1 1 d . . . . .
C27 C -0.0812(2) 0.39636(16) 0.33335(15) 0.0228(6) Uani 1 1 d . . . . .
H27 H -0.0831 0.3429 0.3362 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1736(2) 0.42822(16) 0.27721(15) 0.0233(6) Uani 1 1 d . . . . .
C29 C -0.1918(2) 0.50484(16) 0.26628(16) 0.0263(7) Uani 1 1 d . . . . .
H29 H -0.1482 0.5393 0.3006 0.032 Uiso 1 1 calc R U . . .
C30 C -0.2734(2) 0.53302(16) 0.20554(15) 0.0251(7) Uani 1 1 d . . . . .
C31 C -0.3373(2) 0.48024(17) 0.15797(16) 0.0275(7) Uani 1 1 d . . . . .
H31 H -0.3929 0.4981 0.1167 0.033 Uiso 1 1 calc R U . . .
C32 C -0.3240(2) 0.40312(17) 0.16760(15) 0.0270(7) Uani 1 1 d . . . . .
C33 C -0.2424(2) 0.37769(17) 0.22776(15) 0.0262(7) Uani 1 1 d . . . . .
H33 H -0.2326 0.3250 0.2359 0.031 Uiso 1 1 calc R U . . .
C34 C -0.2889(2) 0.61737(16) 0.19405(16) 0.0272(7) Uani 1 1 d . . . . .
C35 C -0.1679(3) 0.65399(17) 0.18723(17) 0.0331(7) Uani 1 1 d . . . . .
H35A H -0.1330 0.6312 0.1440 0.050 Uiso 1 1 calc R U . . .
H35B H -0.1149 0.6460 0.2354 0.050 Uiso 1 1 calc R U . . .
H35C H -0.1787 0.7082 0.1780 0.050 Uiso 1 1 calc R U . . .
C36 C -0.3429(3) 0.64881(17) 0.26350(16) 0.0327(7) Uani 1 1 d . . . . .
H36A H -0.3558 0.7031 0.2567 0.049 Uiso 1 1 calc R U . . .
H36B H -0.2885 0.6397 0.3109 0.049 Uiso 1 1 calc R U . . .
H36C H -0.4189 0.6238 0.2675 0.049 Uiso 1 1 calc R U . . .
C37 C -0.3716(3) 0.63686(18) 0.12035(17) 0.0355(8) Uani 1 1 d . . . . .
H37A H -0.3397 0.6154 0.0753 0.053 Uiso 1 1 calc R U . . .
H37B H -0.3774 0.6917 0.1148 0.053 Uiso 1 1 calc R U . . .
H37C H -0.4507 0.6159 0.1239 0.053 Uiso 1 1 calc R U . . .
C38 C -0.3983(3) 0.35054(17) 0.11030(16) 0.0312(7) Uani 1 1 d . . . . .
C39 C -0.5299(3) 0.3622(2) 0.11642(19) 0.0443(9) Uani 1 1 d . . . . .
H39A H -0.5514 0.4147 0.1043 0.067 Uiso 1 1 calc R U . . .
H39B H -0.5460 0.3505 0.1692 0.067 Uiso 1 1 calc R U . . .
H39C H -0.5770 0.3288 0.0797 0.067 Uiso 1 1 calc R U . . .
C40 C -0.3726(3) 0.36970(19) 0.02808(16) 0.0391(8) Uani 1 1 d . . . . .
H40A H -0.4134 0.3335 -0.0086 0.059 Uiso 1 1 calc R U . . .
H40B H -0.2868 0.3671 0.0257 0.059 Uiso 1 1 calc R U . . .
H40C H -0.4011 0.4207 0.0146 0.059 Uiso 1 1 calc R U . . .
C41 C -0.3675(3) 0.26799(18) 0.12507(18) 0.0430(9) Uani 1 1 d . . . . .
H41A H -0.4185 0.2366 0.0885 0.065 Uiso 1 1 calc R U . . .
H41B H -0.3799 0.2548 0.1782 0.065 Uiso 1 1 calc R U . . .
H41C H -0.2842 0.2594 0.1180 0.065 Uiso 1 1 calc R U . . .
O1 O 0.53473(16) 0.38395(10) 0.60901(10) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.09438(17) 0.31211(10) 0.43207(11) 0.0270(5) Uani 1 1 d . . . . .
S1 S 0.44390(6) 0.59438(4) 0.59695(4) 0.01897(18) Uani 1 1 d . . . . .
S2 S 0.03685(6) 0.52473(4) 0.39791(4) 0.02102(18) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.399(4) . ?
C1 C6 1.401(3) . ?
C1 S1 1.753(3) . ?
C2 C3 1.391(4) . ?
C2 C16 1.502(4) . ?
C3 C4 1.403(4) . ?
C3 S2 1.761(3) . ?
C4 C5 1.381(4) . ?
C4 C25 1.478(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.475(4) . ?
C7 O1 1.221(3) . ?
C7 C8 1.491(4) . ?
C8 C9 1.351(4) . ?
C8 S1 1.762(3) . ?
C9 C10 1.459(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.395(3) . ?
C10 C11 1.402(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 C17 1.535(3) . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 C21 1.534(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.526(4) . ?
C17 C20 1.528(4) . ?
C17 C19 1.529(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.528(4) . ?
C21 C22 1.530(4) . ?
C21 C24 1.533(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.218(3) . ?
C25 C26 1.494(4) . ?
C26 C27 1.353(4) . ?
C26 S2 1.762(3) . ?
C27 C28 1.456(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 C33 1.411(4) . ?
C29 C30 1.409(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(4) . ?
C30 C34 1.518(4) . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(4) . ?
C32 C38 1.539(4) . ?
C33 H33 0.9500 . ?
C34 C36 1.525(4) . ?
C34 C37 1.533(4) . ?
C34 C35 1.536(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.521(4) . ?
C38 C39 1.524(4) . ?
C38 C40 1.533(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 123.3(2) . . ?
C2 C1 S1 123.01(19) . . ?
C6 C1 S1 113.63(19) . . ?
C3 C2 C1 114.8(2) . . ?
C3 C2 C16 123.8(2) . . ?
C1 C2 C16 121.4(2) . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 S2 123.8(2) . . ?
C4 C3 S2 113.21(19) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 C25 126.5(2) . . ?
C3 C4 C25 112.9(2) . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 127.0(2) . . ?
C1 C6 C7 113.1(2) . . ?
O1 C7 C6 126.1(2) . . ?
O1 C7 C8 124.3(2) . . ?
C6 C7 C8 109.6(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 S1 127.3(2) . . ?
C7 C8 S1 111.63(19) . . ?
C8 C9 C10 129.5(2) . . ?
C8 C9 H9 115.2 . . ?
C10 C9 H9 115.2 . . ?
C15 C10 C11 118.9(2) . . ?
C15 C10 C9 122.5(2) . . ?
C11 C10 C9 118.6(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 117.5(2) . . ?
C13 C12 C17 121.3(2) . . ?
C11 C12 C17 121.1(2) . . ?
C12 C13 C14 123.0(2) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C21 122.2(2) . . ?
C13 C14 C21 119.9(2) . . ?
C14 C15 C10 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 109.0(2) . . ?
C18 C17 C19 108.1(2) . . ?
C20 C17 C19 109.1(2) . . ?
C18 C17 C12 111.6(2) . . ?
C20 C17 C12 108.2(2) . . ?
C19 C17 C12 110.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 109.7(2) . . ?
C23 C21 C24 109.8(2) . . ?
C22 C21 C24 108.0(2) . . ?
C23 C21 C14 108.2(2) . . ?
C22 C21 C14 109.3(2) . . ?
C24 C21 C14 111.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C4 125.4(2) . . ?
O2 C25 C26 124.3(2) . . ?
C4 C25 C26 110.2(2) . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 S2 128.1(2) . . ?
C25 C26 S2 110.96(19) . . ?
C26 C27 C28 132.4(3) . . ?
C26 C27 H27 113.8 . . ?
C28 C27 H27 113.8 . . ?
C29 C28 C33 118.6(3) . . ?
C29 C28 C27 123.8(3) . . ?
C33 C28 C27 117.5(3) . . ?
C28 C29 C30 121.7(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 116.9(3) . . ?
C31 C30 C34 122.8(3) . . ?
C29 C30 C34 120.3(3) . . ?
C32 C31 C30 123.5(3) . . ?
C32 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 C38 123.6(3) . . ?
C31 C32 C38 118.5(2) . . ?
C32 C33 C28 121.5(3) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C30 C34 C36 107.9(2) . . ?
C30 C34 C37 112.4(2) . . ?
C36 C34 C37 108.4(2) . . ?
C30 C34 C35 109.7(2) . . ?
C36 C34 C35 110.8(2) . . ?
C37 C34 C35 107.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C39 109.0(3) . . ?
C41 C38 C40 107.8(3) . . ?
C39 C38 C40 109.6(3) . . ?
C41 C38 C32 112.2(2) . . ?
C39 C38 C32 109.7(2) . . ?
C40 C38 C32 108.5(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 S1 C8 91.99(12) . . ?
C3 S2 C26 92.51(12) . . ?

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
C6 C1 C2 C3 1.5(4) . . . . ?
S1 C1 C2 C3 179.77(18) . . . . ?
C6 C1 C2 C16 -177.2(2) . . . . ?
S1 C1 C2 C16 1.0(3) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C16 C2 C3 C4 -178.9(2) . . . . ?
C1 C2 C3 S2 -178.22(18) . . . . ?
C16 C2 C3 S2 0.5(4) . . . . ?
C2 C3 C4 C5 -4.0(4) . . . . ?
S2 C3 C4 C5 176.55(19) . . . . ?
C2 C3 C4 C25 176.0(2) . . . . ?
S2 C3 C4 C25 -3.4(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C25 C4 C5 C6 -178.5(2) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C6 C7 -176.9(2) . . . . ?
C2 C1 C6 C5 -3.8(4) . . . . ?
S1 C1 C6 C5 177.76(19) . . . . ?
C2 C1 C6 C7 175.4(2) . . . . ?
S1 C1 C6 C7 -3.0(3) . . . . ?
C5 C6 C7 O1 3.3(4) . . . . ?
C1 C6 C7 O1 -175.9(2) . . . . ?
C5 C6 C7 C8 -177.5(2) . . . . ?
C1 C6 C7 C8 3.4(3) . . . . ?
O1 C7 C8 C9 -4.7(4) . . . . ?
C6 C7 C8 C9 176.0(2) . . . . ?
O1 C7 C8 S1 177.0(2) . . . . ?
C6 C7 C8 S1 -2.3(3) . . . . ?
C7 C8 C9 C10 -179.6(2) . . . . ?
S1 C8 C9 C10 -1.5(4) . . . . ?
C8 C9 C10 C15 -18.6(4) . . . . ?
C8 C9 C10 C11 160.6(3) . . . . ?
C15 C10 C11 C12 2.1(4) . . . . ?
C9 C10 C11 C12 -177.1(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C12 C17 176.2(2) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C17 C12 C13 C14 -177.9(2) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C12 C13 C14 C21 179.6(2) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
C21 C14 C15 C10 -178.2(2) . . . . ?
C11 C10 C15 C14 -1.7(4) . . . . ?
C9 C10 C15 C14 177.5(2) . . . . ?
C13 C12 C17 C18 -148.9(2) . . . . ?
C11 C12 C17 C18 34.3(3) . . . . ?
C13 C12 C17 C20 91.2(3) . . . . ?
C11 C12 C17 C20 -85.6(3) . . . . ?
C13 C12 C17 C19 -28.3(3) . . . . ?
C11 C12 C17 C19 154.8(2) . . . . ?
C15 C14 C21 C23 114.6(3) . . . . ?
C13 C14 C21 C23 -63.6(3) . . . . ?
C15 C14 C21 C22 -125.9(3) . . . . ?
C13 C14 C21 C22 55.9(3) . . . . ?
C15 C14 C21 C24 -6.4(3) . . . . ?
C13 C14 C21 C24 175.4(2) . . . . ?
C5 C4 C25 O2 5.3(4) . . . . ?
C3 C4 C25 O2 -174.7(2) . . . . ?
C5 C4 C25 C26 -175.4(2) . . . . ?
C3 C4 C25 C26 4.5(3) . . . . ?
O2 C25 C26 C27 -7.2(4) . . . . ?
C4 C25 C26 C27 173.5(2) . . . . ?
O2 C25 C26 S2 175.6(2) . . . . ?
C4 C25 C26 S2 -3.7(3) . . . . ?
C25 C26 C27 C28 -173.8(3) . . . . ?
S2 C26 C27 C28 2.9(5) . . . . ?
C26 C27 C28 C29 -3.6(5) . . . . ?
C26 C27 C28 C33 171.8(3) . . . . ?
C33 C28 C29 C30 -2.6(4) . . . . ?
C27 C28 C29 C30 172.8(2) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
C28 C29 C30 C34 -178.5(3) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C34 C30 C31 C32 179.9(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C30 C31 C32 C38 -179.0(2) . . . . ?
C31 C32 C33 C28 -0.9(4) . . . . ?
C38 C32 C33 C28 177.9(2) . . . . ?
C29 C28 C33 C32 2.2(4) . . . . ?
C27 C28 C33 C32 -173.5(2) . . . . ?
C31 C30 C34 C36 113.6(3) . . . . ?
C29 C30 C34 C36 -66.4(3) . . . . ?
C31 C30 C34 C37 -6.0(4) . . . . ?
C29 C30 C34 C37 174.0(2) . . . . ?
C31 C30 C34 C35 -125.6(3) . . . . ?
C29 C30 C34 C35 54.4(3) . . . . ?
C33 C32 C38 C41 -2.8(4) . . . . ?
C31 C32 C38 C41 176.0(3) . . . . ?
C33 C32 C38 C39 118.5(3) . . . . ?
C31 C32 C38 C39 -62.7(3) . . . . ?
C33 C32 C38 C40 -121.7(3) . . . . ?
C31 C32 C38 C40 57.0(3) . . . . ?
C2 C1 S1 C8 -177.0(2) . . . . ?
C6 C1 S1 C8 1.4(2) . . . . ?
C9 C8 S1 C1 -177.6(2) . . . . ?
C7 C8 S1 C1 0.64(19) . . . . ?
C2 C3 S2 C26 -178.4(2) . . . . ?
C4 C3 S2 C26 1.0(2) . . . . ?
C27 C26 S2 C3 -175.3(3) . . . . ?
C25 C26 S2 C3 1.59(19) . . . . ?

_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.
;

_audit_block_code                C41H48O2S2_tv269_carell
_audit_creation_method           SHELXL-2014
_shelxl_version_number           2014-3
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H48 O2 S2'
_chemical_formula_sum            'C41 H48 O2 S2'
_chemical_formula_weight         636.91 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1368 #?# check!


####################################################################### 
# 
# 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_tv221
_database_code_depnum_ccdc_archive 'CCDC 1895436'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_chemical_name_common            ? #?# use for preliminary identification
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block #?# e.g.:
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100 #?# in millimeters
_exptl_crystal_size_mid          0.070 #?# in millimeters
_exptl_crystal_size_min          0.060 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
 ?
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   10.5966(4)
_cell_length_b                   11.0075(4)
_cell_length_c                   13.0168(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.2861(13)
_cell_angle_gamma                90
_cell_volume                     1477.67(10)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    6389
_cell_measurement_theta_min      2.9071
_cell_measurement_theta_max      26.3781
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9144
_exptl_absorpt_correction_T_max  0.9705
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'

_diffrn_reflns_number            18080 #xl
_diffrn_reflns_av_R_equivalents  0.0341 #xl
_diffrn_reflns_av_unetI/netI     0.0228 #xl
_diffrn_reflns_limit_h_min       -13 #xl
_diffrn_reflns_limit_h_max       12 #xl
_diffrn_reflns_limit_k_min       -13 #xl
_diffrn_reflns_limit_k_max       13 #xl
_diffrn_reflns_limit_l_min       -16 #xl
_diffrn_reflns_limit_l_max       16 #xl
_diffrn_reflns_theta_min         2.706 #xl
_diffrn_reflns_theta_max         26.36 #xl
_diffrn_measured_fraction_theta_max 0.997 #xl
_diffrn_reflns_theta_full        26.375 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c' #?# style: 'P 21/c' 'R -3 m'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

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

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'

_reflns_number_total             3006 #xl
_reflns_number_gt                2560 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+1.6323P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?# mixed --> _refine_special_details
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3006 #xl
_refine_ls_number_parameters     177 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0505 #xl
_refine_ls_R_factor_gt           0.0407 #xl
_refine_ls_wR_factor_ref         0.1012 #xl
_refine_ls_wR_factor_gt          0.0965 #xl
_refine_ls_goodness_of_fit_ref   1.101 #xl
_refine_ls_restrained_S_all      1.101 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.650 #xl
_refine_diff_density_min         -0.484 #xl
_refine_diff_density_rms         0.061 #xl

_refine_special_details          
;
 ?
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?

_computing_publication_material  ?

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
C1 C 0.41020(18) 0.45031(19) 0.80850(16) 0.0182(4) Uani 1 1 d . . . . .
C2 C -0.1640(2) 0.26937(19) 0.52145(17) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.19223(19) 0.31069(19) 0.79332(17) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.12456(18) 0.30715(18) 0.68716(16) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.06473(19) 0.19649(19) 0.64963(17) 0.0206(4) Uani 1 1 d . . . . .
C6 C 0.0761(2) 0.0944(2) 0.71401(19) 0.0259(5) Uani 1 1 d . . . . .
H6 H 0.0349 0.0207 0.6868 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1468(2) 0.0994(2) 0.8173(2) 0.0286(5) Uani 1 1 d . . . . .
H7 H 0.1564 0.0289 0.8605 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2035(2) 0.2078(2) 0.85740(18) 0.0255(5) Uani 1 1 d . . . . .
H8 H 0.2503 0.2123 0.9289 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1198(2) 0.41607(19) 0.61717(17) 0.0210(4) Uani 1 1 d . . . . .
H9A H 0.2064 0.4317 0.6054 0.032 Uiso 1 1 calc R U . . .
H9B H 0.0906 0.4869 0.6510 0.032 Uiso 1 1 calc R U . . .
H9C H 0.0592 0.4007 0.5493 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6125(2) 0.5567(2) 0.81638(19) 0.0266(5) Uani 1 1 d . . . . .
H10A H 0.6152 0.5042 0.7561 0.040 Uiso 1 1 calc R U . . .
H10B H 0.6791 0.5307 0.8779 0.040 Uiso 1 1 calc R U . . .
H10C H 0.6290 0.6410 0.7989 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4532(2) 0.6434(2) 0.90876(18) 0.0255(5) Uani 1 1 d . . . . .
H11A H 0.4836 0.7219 0.8884 0.038 Uiso 1 1 calc R U . . .
H11B H 0.4958 0.6258 0.9824 0.038 Uiso 1 1 calc R U . . .
H11C H 0.3591 0.6465 0.9013 0.038 Uiso 1 1 calc R U . . .
C12 C -0.3697(2) 0.3500(2) 0.4231(2) 0.0325(5) Uani 1 1 d . . . . .
H12A H -0.3671 0.4257 0.3840 0.049 Uiso 1 1 calc R U . . .
H12B H -0.3775 0.3690 0.4949 0.049 Uiso 1 1 calc R U . . .
H12C H -0.4444 0.3014 0.3873 0.049 Uiso 1 1 calc R U . . .
C13 C -0.2261(3) 0.2428(2) 0.32689(19) 0.0387(6) Uani 1 1 d . . . . .
H13A H -0.3049 0.2061 0.2837 0.058 Uiso 1 1 calc R U . . .
H13B H -0.1557 0.1831 0.3393 0.058 Uiso 1 1 calc R U . . .
H13C H -0.2015 0.3134 0.2899 0.058 Uiso 1 1 calc R U . . .
N1 N 0.48465(16) 0.54824(16) 0.84066(14) 0.0209(4) Uani 1 1 d . . . . .
N2 N -0.2505(2) 0.28147(18) 0.42762(15) 0.0295(4) Uani 1 1 d . . . . .
O1 O 0.43728(14) 0.36886(13) 0.75388(12) 0.0241(3) Uani 1 1 d . . . . .
O2 O -0.17870(14) 0.31123(14) 0.60402(11) 0.0234(3) Uani 1 1 d . . . . .
S1 S 0.26038(5) 0.44812(5) 0.85321(4) 0.02184(14) Uani 1 1 d . . . . .
S2 S -0.02270(6) 0.17960(5) 0.51607(5) 0.02753(16) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.219(2) . ?
C1 N1 1.345(3) . ?
C1 S1 1.812(2) . ?
C2 O2 1.212(3) . ?
C2 N2 1.354(3) . ?
C2 S2 1.809(2) . ?
C3 C8 1.395(3) . ?
C3 C4 1.403(3) . ?
C3 S1 1.777(2) . ?
C4 C5 1.408(3) . ?
C4 C9 1.500(3) . ?
C5 C6 1.391(3) . ?
C5 S2 1.782(2) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.464(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.460(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.461(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.457(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O1 C1 N1 124.85(18) . . ?
O1 C1 S1 121.24(16) . . ?
N1 C1 S1 113.91(15) . . ?
O2 C2 N2 124.4(2) . . ?
O2 C2 S2 121.21(16) . . ?
N2 C2 S2 114.40(16) . . ?
C8 C3 C4 121.3(2) . . ?
C8 C3 S1 117.28(17) . . ?
C4 C3 S1 121.31(16) . . ?
C3 C4 C5 116.94(19) . . ?
C3 C4 C9 120.95(18) . . ?
C5 C4 C9 122.10(19) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 S2 117.20(17) . . ?
C4 C5 S2 121.37(16) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 C11 124.41(18) . . ?
C1 N1 C10 119.35(17) . . ?
C11 N1 C10 115.93(18) . . ?
C2 N2 C13 124.1(2) . . ?
C2 N2 C12 119.12(19) . . ?
C13 N2 C12 116.4(2) . . ?
C3 S1 C1 99.68(9) . . ?
C5 S2 C2 98.90(10) . . ?

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 C3 C4 C5 2.3(3) . . . . ?
S1 C3 C4 C5 -174.67(14) . . . . ?
C8 C3 C4 C9 -176.28(19) . . . . ?
S1 C3 C4 C9 6.8(3) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C9 C4 C5 C6 176.41(18) . . . . ?
C3 C4 C5 S2 -179.35(14) . . . . ?
C9 C4 C5 S2 -0.8(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
S2 C5 C6 C7 177.46(16) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C3 -1.7(3) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
S1 C3 C8 C7 176.63(16) . . . . ?
O1 C1 N1 C11 -178.0(2) . . . . ?
S1 C1 N1 C11 2.3(3) . . . . ?
O1 C1 N1 C10 -4.7(3) . . . . ?
S1 C1 N1 C10 175.60(15) . . . . ?
O2 C2 N2 C13 172.9(2) . . . . ?
S2 C2 N2 C13 -9.0(3) . . . . ?
O2 C2 N2 C12 0.6(3) . . . . ?
S2 C2 N2 C12 178.71(15) . . . . ?
C8 C3 S1 C1 100.86(17) . . . . ?
C4 C3 S1 C1 -82.07(17) . . . . ?
O1 C1 S1 C3 -0.83(19) . . . . ?
N1 C1 S1 C3 178.86(15) . . . . ?
C6 C5 S2 C2 110.33(17) . . . . ?
C4 C5 S2 C2 -72.35(17) . . . . ?
O2 C2 S2 C5 -5.40(19) . . . . ?
N2 C2 S2 C5 176.43(16) . . . . ?

_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.
;

_audit_block_code                C13H18N2O2S2_tv221_carell
_audit_creation_method           SHELXL-2014
_shelxl_version_number           2014-3
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H18 N2 O2 S2'
_chemical_formula_sum            'C13 H18 N2 O2 S2'
_chemical_formula_weight         298.41 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             632 #?# check!


####################################################################### 
# 
# 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_rv383
_database_code_depnum_ccdc_archive 'CCDC 1895439'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_chemical_name_common            ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.204 #?# in millimeters
_exptl_crystal_size_mid          0.143 #?# in millimeters
_exptl_crystal_size_min          0.090 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   14.4032(7)
_cell_length_b                   9.2330(5)
_cell_length_c                   24.7181(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.6338(15)
_cell_angle_gamma                90
_cell_volume                     3280.5(3)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    160
_cell_measurement_theta_min      3.0845
_cell_measurement_theta_max      27.1982
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_T_max  0.9585
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            50989 #xl
_diffrn_reflns_av_R_equivalents  0.0374 #xl
_diffrn_reflns_av_unetI/netI     0.0253 #xl
_diffrn_reflns_limit_h_min       -17 #xl
_diffrn_reflns_limit_h_max       17 #xl
_diffrn_reflns_limit_k_min       -11 #xl
_diffrn_reflns_limit_k_max       11 #xl
_diffrn_reflns_limit_l_min       -30 #xl
_diffrn_reflns_limit_l_max       30 #xl
_diffrn_reflns_theta_min         3.051 #xl
_diffrn_reflns_theta_max         26.39 #xl
_diffrn_measured_fraction_theta_max 0.994 #xl
_diffrn_reflns_theta_full        25.240 #xl
_diffrn_measured_fraction_theta_full 0.996 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.994 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.996 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.994 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.996 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

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

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'

_reflns_number_total             6691 #xl
_reflns_number_gt                5314 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+1.5367P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         6691 #xl
_refine_ls_number_parameters     379 #xl
_refine_ls_number_restraints     6 #xl
_refine_ls_R_factor_all          0.0599 #xl
_refine_ls_R_factor_gt           0.0426 #xl
_refine_ls_wR_factor_ref         0.1143 #xl
_refine_ls_wR_factor_gt          0.1038 #xl
_refine_ls_goodness_of_fit_ref   1.051 #xl
_refine_ls_restrained_S_all      1.052 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.375 #xl
_refine_diff_density_min         -0.232 #xl
_refine_diff_density_rms         0.048 #xl

_refine_special_details          
;
ISOR applied for C34
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;


_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

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
C1 C -0.16990(12) 0.65018(19) 0.44600(7) 0.0268(4) Uani 1 1 d . . . . .
C2 C -0.08537(11) 0.70491(19) 0.47830(7) 0.0263(4) Uani 1 1 d . . . . .
C3 C -0.03502(11) 0.80630(18) 0.44484(7) 0.0236(3) Uani 1 1 d . . . . .
C4 C -0.07613(11) 0.82330(19) 0.39214(7) 0.0252(4) Uani 1 1 d . . . . .
C5 C -0.03897(11) 0.91203(19) 0.35329(7) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.04081(11) 0.98768(19) 0.37096(7) 0.0254(4) Uani 1 1 d . . . . .
C7 C 0.08249(11) 0.97440(18) 0.42375(7) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.16622(11) 1.06451(19) 0.43274(7) 0.0268(4) Uani 1 1 d . . . . .
C9 C 0.18322(11) 1.14688(19) 0.38214(7) 0.0272(4) Uani 1 1 d . . . . .
C10 C 0.04546(11) 0.88232(18) 0.46084(7) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.074167 0.871251 0.496275 0.030 Uiso 1 1 calc R U . . .
C11 C -0.08119(14) 0.9250(3) 0.29625(8) 0.0433(5) Uani 1 1 d . . . . .
H11A H -0.035378 0.895712 0.270701 0.065 Uiso 1 1 calc R U . . .
H11B H -0.099752 1.025690 0.289135 0.065 Uiso 1 1 calc R U . . .
H11C H -0.135943 0.862121 0.291770 0.065 Uiso 1 1 calc R U . . .
C12 C -0.23172(12) 0.55789(19) 0.46393(7) 0.0290(4) Uani 1 1 d . . . . .
H12 H -0.222714 0.523710 0.500137 0.035 Uiso 1 1 calc R U . . .
C13 C -0.31432(12) 0.50514(19) 0.43037(7) 0.0282(4) Uani 1 1 d . . . . .
C14 C -0.31058(13) 0.3667(2) 0.40682(7) 0.0314(4) Uani 1 1 d . . . . .
C15 C -0.38713(13) 0.3204(2) 0.37389(8) 0.0374(4) Uani 1 1 d . . . . .
H15 H -0.386366 0.226792 0.357981 0.045 Uiso 1 1 calc R U . . .
C16 C -0.46371(13) 0.4079(2) 0.36403(8) 0.0410(5) Uani 1 1 d . . . . .
H16 H -0.514592 0.375251 0.340871 0.049 Uiso 1 1 calc R U . . .
C17 C -0.46668(13) 0.5429(2) 0.38773(8) 0.0401(5) Uani 1 1 d . . . . .
H17 H -0.519968 0.602174 0.380664 0.048 Uiso 1 1 calc R U . . .
C18 C -0.39331(12) 0.5941(2) 0.42178(8) 0.0331(4) Uani 1 1 d . . . . .
C19 C -0.22436(15) 0.2732(2) 0.41545(8) 0.0410(5) Uani 1 1 d . . . . .
H19 H -0.193836 0.299732 0.451554 0.049 Uiso 1 1 calc R U . . .
C20 C -0.15412(17) 0.3030(3) 0.37302(12) 0.0608(7) Uani 1 1 d . . . . .
H20A H -0.180765 0.274220 0.337168 0.091 Uiso 1 1 calc R U . . .
H20B H -0.097208 0.247437 0.381854 0.091 Uiso 1 1 calc R U . . .
H20C H -0.139321 0.406634 0.372823 0.091 Uiso 1 1 calc R U . . .
C21 C -0.2449(2) 0.1121(2) 0.41685(10) 0.0588(7) Uani 1 1 d . . . . .
H21A H -0.291500 0.093072 0.443162 0.088 Uiso 1 1 calc R U . . .
H21B H -0.187615 0.059143 0.427467 0.088 Uiso 1 1 calc R U . . .
H21C H -0.268734 0.079996 0.380816 0.088 Uiso 1 1 calc R U . . .
C22 C -0.40176(13) 0.7375(2) 0.45142(9) 0.0404(5) Uani 1 1 d . . . . .
H22 H -0.337353 0.771324 0.462448 0.048 Uiso 1 1 calc R U . . .
C23 C -0.44864(19) 0.8556(3) 0.41676(11) 0.0620(7) Uani 1 1 d . . . . .
H23A H -0.415336 0.868484 0.383728 0.093 Uiso 1 1 calc R U . . .
H23B H -0.447613 0.946653 0.437188 0.093 Uiso 1 1 calc R U . . .
H23C H -0.513230 0.828005 0.406989 0.093 Uiso 1 1 calc R U . . .
C24 C -0.4524(2) 0.7139(3) 0.50299(10) 0.0638(7) Uani 1 1 d . . . . .
H24A H -0.516906 0.685515 0.493429 0.096 Uiso 1 1 calc R U . . .
H24B H -0.451603 0.803814 0.524070 0.096 Uiso 1 1 calc R U . . .
H24C H -0.421182 0.637089 0.524637 0.096 Uiso 1 1 calc R U . . .
C25 C 0.25451(11) 1.23710(19) 0.37836(7) 0.0273(4) Uani 1 1 d . . . . .
H25 H 0.293994 1.251052 0.410190 0.033 Uiso 1 1 calc R U . . .
C26 C 0.27840(11) 1.31812(19) 0.32927(7) 0.0256(4) Uani 1 1 d . . . . .
C27 C 0.26576(12) 1.4695(2) 0.32812(8) 0.0321(4) Uani 1 1 d . . . . .
C28 C 0.29355(14) 1.5457(2) 0.28346(9) 0.0417(5) Uani 1 1 d . . . . .
H28 H 0.286325 1.647970 0.282137 0.050 Uiso 1 1 calc R U . . .
C29 C 0.33156(13) 1.4745(2) 0.24098(8) 0.0411(5) Uani 1 1 d . . . . .
H29 H 0.350505 1.528226 0.210799 0.049 Uiso 1 1 calc R U . . .
C30 C 0.34225(12) 1.3258(2) 0.24203(8) 0.0352(4) Uani 1 1 d . . . . .
H30 H 0.367779 1.278379 0.212272 0.042 Uiso 1 1 calc R U . . .
C31 C 0.31631(11) 1.2446(2) 0.28587(7) 0.0277(4) Uani 1 1 d . . . . .
C32 C 0.21846(15) 1.5454(2) 0.37344(9) 0.0450(5) Uani 1 1 d . . . . .
H32 H 0.226807 1.481985 0.406183 0.054 Uiso 1 1 calc R U . . .
C33 C 0.11547(18) 1.5580(4) 0.36003(13) 0.0774(9) Uani 1 1 d . . . . .
H33A H 0.104056 1.625266 0.329650 0.116 Uiso 1 1 calc R U . . .
H33B H 0.085176 1.594472 0.391713 0.116 Uiso 1 1 calc R U . . .
H33C H 0.090073 1.462610 0.349970 0.116 Uiso 1 1 calc R U . . .
C34 C 0.2595(2) 1.6917(4) 0.38911(17) 0.0981(13) Uani 1 1 d . U . . .
H34A H 0.326158 1.680932 0.399003 0.147 Uiso 1 1 calc R U . . .
H34B H 0.228276 1.730431 0.420084 0.147 Uiso 1 1 calc R U . . .
H34C H 0.250786 1.758461 0.358379 0.147 Uiso 1 1 calc R U . . .
C35 C 0.33355(13) 1.0819(2) 0.28660(8) 0.0334(4) Uani 1 1 d . . . . .
H35 H 0.305951 1.041417 0.319493 0.040 Uiso 1 1 calc R U . . .
C36 C 0.28713(16) 1.0068(2) 0.23709(9) 0.0471(5) Uani 1 1 d . . . . .
H36A H 0.220362 1.028234 0.234802 0.071 Uiso 1 1 calc R U . . .
H36B H 0.296479 0.901952 0.240315 0.071 Uiso 1 1 calc R U . . .
H36C H 0.314716 1.041918 0.204302 0.071 Uiso 1 1 calc R U . . .
C37 C 0.43729(15) 1.0490(3) 0.29103(11) 0.0584(6) Uani 1 1 d . . . . .
H37A H 0.467104 1.095574 0.260998 0.088 Uiso 1 1 calc R U . . .
H37B H 0.446774 0.944053 0.289378 0.088 Uiso 1 1 calc R U . . .
H37C H 0.464790 1.086253 0.325549 0.088 Uiso 1 1 calc R U . . .
O1 O -0.06366(9) 0.66907(15) 0.52473(5) 0.0361(3) Uani 1 1 d . . . . .
O2 O 0.21557(9) 1.07220(15) 0.47423(5) 0.0383(3) Uani 1 1 d . . . . .
S1 S -0.17869(3) 0.72299(5) 0.37999(2) 0.03093(12) Uani 1 1 d . . . . .
S2 S 0.09887(3) 1.10782(6) 0.32949(2) 0.03312(13) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C12 1.329(2) . ?
C1 C2 1.501(2) . ?
C1 S1 1.7619(17) . ?
C2 O1 1.216(2) . ?
C2 C3 1.470(2) . ?
C3 C10 1.391(2) . ?
C3 C4 1.405(2) . ?
C4 C5 1.395(2) . ?
C4 S1 1.7533(17) . ?
C5 C6 1.391(2) . ?
C5 C11 1.504(2) . ?
C6 C7 1.407(2) . ?
C6 S2 1.7575(17) . ?
C7 C10 1.382(2) . ?
C7 C8 1.470(2) . ?
C8 O2 1.212(2) . ?
C8 C9 1.497(2) . ?
C9 C25 1.330(2) . ?
C9 S2 1.7604(17) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.489(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(3) . ?
C13 C18 1.408(3) . ?
C14 C15 1.395(2) . ?
C14 C19 1.517(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.523(3) . ?
C19 C21 1.517(3) . ?
C19 C20 1.528(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.518(3) . ?
C22 C24 1.524(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.484(2) . ?
C25 H25 0.9500 . ?
C26 C31 1.409(2) . ?
C26 C27 1.409(3) . ?
C27 C28 1.389(3) . ?
C27 C32 1.519(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.522(3) . ?
C32 C33 1.504(3) . ?
C32 C34 1.515(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.522(3) . ?
C35 C36 1.524(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C12 C1 C2 125.22(16) . . ?
C12 C1 S1 122.90(14) . . ?
C2 C1 S1 111.87(12) . . ?
O1 C2 C3 126.70(15) . . ?
O1 C2 C1 124.18(16) . . ?
C3 C2 C1 109.12(14) . . ?
C10 C3 C4 120.12(15) . . ?
C10 C3 C2 126.38(15) . . ?
C4 C3 C2 113.50(14) . . ?
C5 C4 C3 123.12(15) . . ?
C5 C4 S1 123.25(13) . . ?
C3 C4 S1 113.62(13) . . ?
C6 C5 C4 115.11(15) . . ?
C6 C5 C11 122.06(16) . . ?
C4 C5 C11 122.83(16) . . ?
C5 C6 C7 122.87(15) . . ?
C5 C6 S2 123.23(13) . . ?
C7 C6 S2 113.90(12) . . ?
C10 C7 C6 120.61(15) . . ?
C10 C7 C8 126.52(15) . . ?
C6 C7 C8 112.86(15) . . ?
O2 C8 C7 126.33(16) . . ?
O2 C8 C9 123.97(16) . . ?
C7 C8 C9 109.70(14) . . ?
C25 C9 C8 123.00(15) . . ?
C25 C9 S2 125.17(14) . . ?
C8 C9 S2 111.83(12) . . ?
C7 C10 C3 118.13(15) . . ?
C7 C10 H10 120.9 . . ?
C3 C10 H10 120.9 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 C13 123.55(16) . . ?
C1 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C14 C13 C18 121.27(16) . . ?
C14 C13 C12 118.53(16) . . ?
C18 C13 C12 120.19(16) . . ?
C15 C14 C13 118.06(18) . . ?
C15 C14 C19 121.13(17) . . ?
C13 C14 C19 120.78(16) . . ?
C16 C15 C14 121.20(19) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.08(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.42(19) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 117.94(18) . . ?
C17 C18 C22 120.39(17) . . ?
C13 C18 C22 121.55(16) . . ?
C14 C19 C21 113.75(19) . . ?
C14 C19 C20 111.86(17) . . ?
C21 C19 C20 109.3(2) . . ?
C14 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 113.55(18) . . ?
C23 C22 C24 110.8(2) . . ?
C18 C22 C24 109.56(18) . . ?
C23 C22 H22 107.5 . . ?
C18 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C25 C26 126.38(16) . . ?
C9 C25 H25 116.8 . . ?
C26 C25 H25 116.8 . . ?
C31 C26 C27 121.22(16) . . ?
C31 C26 C25 120.05(16) . . ?
C27 C26 C25 118.68(15) . . ?
C28 C27 C26 118.37(18) . . ?
C28 C27 C32 121.16(18) . . ?
C26 C27 C32 120.40(17) . . ?
C29 C28 C27 120.73(19) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.51(18) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 121.09(18) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 118.07(17) . . ?
C30 C31 C35 119.37(16) . . ?
C26 C31 C35 122.50(16) . . ?
C33 C32 C34 110.5(2) . . ?
C33 C32 C27 110.82(19) . . ?
C34 C32 C27 114.4(2) . . ?
C33 C32 H32 106.9 . . ?
C34 C32 H32 106.9 . . ?
C27 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C31 110.89(17) . . ?
C37 C35 C36 110.21(17) . . ?
C31 C35 C36 112.13(16) . . ?
C37 C35 H35 107.8 . . ?
C31 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 S1 C1 91.87(8) . . ?
C6 S2 C9 91.71(8) . . ?

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
C12 C1 C2 O1 0.8(3) . . . . ?
S1 C1 C2 O1 -179.15(15) . . . . ?
C12 C1 C2 C3 -179.27(17) . . . . ?
S1 C1 C2 C3 0.81(17) . . . . ?
O1 C2 C3 C10 -1.7(3) . . . . ?
C1 C2 C3 C10 178.33(16) . . . . ?
O1 C2 C3 C4 178.50(17) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C10 C3 C4 C5 1.5(3) . . . . ?
C2 C3 C4 C5 -178.72(15) . . . . ?
C10 C3 C4 S1 -178.29(13) . . . . ?
C2 C3 C4 S1 1.52(19) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
S1 C4 C5 C6 177.55(13) . . . . ?
C3 C4 C5 C11 177.43(18) . . . . ?
S1 C4 C5 C11 -2.8(3) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C11 C5 C6 C7 -178.51(18) . . . . ?
C4 C5 C6 S2 -179.08(13) . . . . ?
C11 C5 C6 S2 1.3(3) . . . . ?
C5 C6 C7 C10 0.7(3) . . . . ?
S2 C6 C7 C10 -179.12(13) . . . . ?
C5 C6 C7 C8 179.75(16) . . . . ?
S2 C6 C7 C8 -0.07(19) . . . . ?
C10 C7 C8 O2 -0.2(3) . . . . ?
C6 C7 C8 O2 -179.23(18) . . . . ?
C10 C7 C8 C9 179.27(16) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
O2 C8 C9 C25 -0.3(3) . . . . ?
C7 C8 C9 C25 -179.83(16) . . . . ?
O2 C8 C9 S2 179.15(15) . . . . ?
C7 C8 C9 S2 -0.38(18) . . . . ?
C6 C7 C10 C3 -1.5(2) . . . . ?
C8 C7 C10 C3 179.60(16) . . . . ?
C4 C3 C10 C7 0.5(2) . . . . ?
C2 C3 C10 C7 -179.33(15) . . . . ?
C2 C1 C12 C13 -179.42(16) . . . . ?
S1 C1 C12 C13 0.5(3) . . . . ?
C1 C12 C13 C14 100.8(2) . . . . ?
C1 C12 C13 C18 -78.0(2) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C12 C13 C14 C15 -177.80(16) . . . . ?
C18 C13 C14 C19 178.77(17) . . . . ?
C12 C13 C14 C19 0.1(2) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C19 C14 C15 C16 -177.01(19) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C13 1.6(3) . . . . ?
C16 C17 C18 C22 -174.52(19) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
C12 C13 C18 C17 176.60(17) . . . . ?
C14 C13 C18 C22 173.96(17) . . . . ?
C12 C13 C18 C22 -7.3(3) . . . . ?
C15 C14 C19 C21 -34.8(3) . . . . ?
C13 C14 C19 C21 147.40(19) . . . . ?
C15 C14 C19 C20 89.7(2) . . . . ?
C13 C14 C19 C20 -88.1(2) . . . . ?
C17 C18 C22 C23 -41.4(3) . . . . ?
C13 C18 C22 C23 142.6(2) . . . . ?
C17 C18 C22 C24 83.1(2) . . . . ?
C13 C18 C22 C24 -92.9(2) . . . . ?
C8 C9 C25 C26 177.40(16) . . . . ?
S2 C9 C25 C26 -2.0(3) . . . . ?
C9 C25 C26 C31 -72.7(2) . . . . ?
C9 C25 C26 C27 109.7(2) . . . . ?
C31 C26 C27 C28 -1.4(3) . . . . ?
C25 C26 C27 C28 176.14(16) . . . . ?
C31 C26 C27 C32 175.61(16) . . . . ?
C25 C26 C27 C32 -6.9(2) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C32 C27 C28 C29 -176.20(18) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
C29 C30 C31 C35 -177.09(16) . . . . ?
C27 C26 C31 C30 0.9(2) . . . . ?
C25 C26 C31 C30 -176.59(15) . . . . ?
C27 C26 C31 C35 178.11(16) . . . . ?
C25 C26 C31 C35 0.6(2) . . . . ?
C28 C27 C32 C33 85.1(3) . . . . ?
C26 C27 C32 C33 -91.8(2) . . . . ?
C28 C27 C32 C34 -40.7(3) . . . . ?
C26 C27 C32 C34 142.3(2) . . . . ?
C30 C31 C35 C37 66.7(2) . . . . ?
C26 C31 C35 C37 -110.5(2) . . . . ?
C30 C31 C35 C36 -57.0(2) . . . . ?
C26 C31 C35 C36 125.82(18) . . . . ?
C5 C4 S1 C1 179.38(15) . . . . ?
C3 C4 S1 C1 -0.86(14) . . . . ?
C12 C1 S1 C4 -179.93(16) . . . . ?
C2 C1 S1 C4 -0.01(13) . . . . ?
C5 C6 S2 C9 -179.95(15) . . . . ?
C7 C6 S2 C9 -0.14(14) . . . . ?
C25 C9 S2 C6 179.73(16) . . . . ?
C8 C9 S2 C6 0.30(13) . . . . ?

_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.
;

_audit_block_code                C37H40O2S2_rv383_dube
_audit_creation_method           SHELXL-2016/6
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H40 O2 S2'
_chemical_formula_sum            'C37 H40 O2 S2'
_chemical_formula_weight         580.81 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1240 #?# check!

