# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_fzw-20190909
_database_code_depnum_ccdc_archive 'CCDC 1953609'
loop_
_audit_author_name
_audit_author_address
Jiang
;zhengzhou university
China
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-09-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H16 O3 S2'
_chemical_formula_sum            'C22 H16 O3 S2'
_chemical_formula_weight         392.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3571(2)
_cell_length_b                   12.7753(6)
_cell_length_c                   13.8969(6)
_cell_angle_alpha                74.461(4)
_cell_angle_beta                 86.616(3)
_cell_angle_gamma                85.790(3)
_cell_volume                     913.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4739
_cell_measurement_temperature    295.5(3)
_cell_measurement_theta_max      71.3710
_cell_measurement_theta_min      5.4860
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7397
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         62.482
_diffrn_reflns_theta_min         3.597
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.5(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -9.00   1.00    1.11    --  -35.62 137.00-128.00   87
  2  ω    -94.00  -7.00   1.00    1.11    --  -35.62 133.00  54.00   87
  3  ω     29.00  94.00   1.00    1.11    --   35.62-133.00 -14.00   65
  4  ω     31.00  96.00   1.00    1.11    --   35.62-137.00 168.00   65
  5  ω     39.00 127.00   1.00    4.43    --  107.12-137.00 168.00   88
  6  ω     90.00 176.00   1.00    4.43    --  107.12 133.00  54.00   86
  7  ω     87.00 175.00   1.00    4.43    --  107.12 137.00-128.00   88
  8  ω     39.00 123.00   1.00    4.43    --  107.12-133.00 -14.00   84
  9  ω   -105.00 -17.00   1.00    1.11    --  -35.62 -38.00 -90.00   88
 10  ω   -107.00  -6.00   1.00    1.11    --  -35.62 -19.00 150.00  101
 11  ω   -108.00 -35.00   1.00    1.11    --  -35.62-178.00  30.00   73
 12  ω     19.00 103.00   1.00    1.11    --   35.62  57.00 -90.00   84
 13  ω     57.00 108.00   1.00    1.11    --   35.62 178.00  90.00   51
 14  ω     57.00 108.00   1.00    1.11    --   35.62 178.00 150.00   51
 15  ω     57.00 108.00   1.00    1.11    --   35.62 178.00 -90.00   51
 16  ω    100.00 177.00   1.00    4.43    --  107.12 111.00 150.00   77
 17  ω     36.00 146.00   1.00    4.43    --  107.12 -15.00-180.00  110
 18  ω     80.00 140.00   1.00    4.43    --  107.12  77.00  30.00   60
 19  ω     41.00 134.00   1.00    4.43    --  107.12 -77.00 -60.00   93
 20  ω     49.00 125.00   1.00    4.43    --  107.12 -30.00   0.00   76
 21  ω     41.00 102.00   1.00    4.43    --  107.12 -77.00 120.00   61
 22  ω     75.00 101.00   1.00    4.43    --  107.12 -95.00  60.00   26
 23  ω    106.00 132.00   1.00    4.43    --  107.12 111.00 120.00   26
 24  ω     42.00 118.00   1.00    4.43    --  107.12 -61.00-180.00   76
 25  ω     39.00  65.00   1.00    4.43    --  107.12 -95.00 120.00   26
 26  ω     85.00 110.00   1.00    4.43    --  107.12 -95.00 120.00   25
 27  ω     94.00 132.00   1.00    4.43    --  107.12  61.00 -30.00   38
 28  ω     45.00  71.00   1.00    4.43    --  107.12 -45.00 -60.00   26
 29  ω     39.00 129.00   1.00    4.43    --  107.12 -30.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0115234000
_diffrn_orient_matrix_UB_12      0.0729903000
_diffrn_orient_matrix_UB_13      -0.1079928000
_diffrn_orient_matrix_UB_21      -0.0079795000
_diffrn_orient_matrix_UB_22      -0.1010927000
_diffrn_orient_matrix_UB_23      -0.0399609000
_diffrn_orient_matrix_UB_31      -0.2882523000
_diffrn_orient_matrix_UB_32      0.0132345000
_diffrn_orient_matrix_UB_33      0.0015114000
_diffrn_oxdiff_digest_frames     
;
016f7b44b857f9037158f882dce09ef3350003348e4
;
_diffrn_oxdiff_digest_hkl        
;
010f7daff303c77681589d4aeef2456bdf6421
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2640
_reflns_number_total             2919
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0579P)²+0.2021P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C9(H9), C6(H6), C26(H26), C25(H25), C23(H23), C12(H12), C7(H7),
 C14(H14), C8(H8), C16(H16), C15(H15), C13(H13)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S17 S 0.30666(8) 0.65857(4) 0.75594(4) 0.03682(17) Uani 1 1 d . . . . .
S1 S 0.84123(10) 0.87875(4) 0.56845(4) 0.04095(17) Uani 1 1 d . . . . .
O19 O 0.2791(3) 0.72169(12) 0.82731(13) 0.0525(4) Uani 1 1 d . . . . .
O20 O 0.4895(3) 0.57334(13) 0.59211(13) 0.0542(4) Uani 1 1 d . . . . .
O18 O 0.0855(3) 0.63845(14) 0.71275(14) 0.0567(5) Uani 1 1 d . . . . .
C3 C 0.5236(3) 0.72192(15) 0.65793(14) 0.0303(4) Uani 1 1 d . . . . .
C5 C 0.7874(3) 0.69405(15) 0.50653(14) 0.0322(4) Uani 1 1 d . . . . .
C21 C 0.4635(3) 0.53300(15) 0.81450(14) 0.0319(4) Uani 1 1 d . . . . .
C10 C 0.9150(4) 0.78826(15) 0.49551(15) 0.0336(4) Uani 1 1 d . . . . .
C11 C 0.5625(3) 0.88801(15) 0.72641(15) 0.0325(4) Uani 1 1 d . . . . .
C2 C 0.6192(3) 0.81771(15) 0.65674(14) 0.0316(4) Uani 1 1 d . . . . .
C4 C 0.5908(4) 0.65768(16) 0.58541(15) 0.0345(4) Uani 1 1 d . . . . .
C22 C 0.6586(4) 0.53197(17) 0.87531(17) 0.0400(5) Uani 1 1 d . . . . .
H22 H 0.7072 0.5965 0.8855 0.048 Uiso 1 1 calc R . . . .
C24 C 0.7097(4) 0.33641(17) 0.90717(16) 0.0403(5) Uani 1 1 d . . . . .
C9 C 1.1118(4) 0.81375(18) 0.42507(17) 0.0440(5) Uani 1 1 d . . . . .
H9 H 1.1954 0.8768 0.4182 0.053 Uiso 1 1 calc R . . . .
C6 C 0.8595(4) 0.62734(17) 0.44339(17) 0.0419(5) Uani 1 1 d . . . . .
H6 H 0.7743 0.5651 0.4484 0.050 Uiso 1 1 calc R . . . .
C26 C 0.3868(4) 0.43794(18) 0.80014(17) 0.0414(5) Uani 1 1 d . . . . .
H26 H 0.2546 0.4394 0.7593 0.050 Uiso 1 1 calc R . . . .
C25 C 0.5095(4) 0.34029(17) 0.84749(18) 0.0449(5) Uani 1 1 d . . . . .
H25 H 0.4563 0.2758 0.8390 0.054 Uiso 1 1 calc R . . . .
C23 C 0.7808(4) 0.43377(18) 0.92085(18) 0.0447(5) Uani 1 1 d . . . . .
H23 H 0.9133 0.4327 0.9615 0.054 Uiso 1 1 calc R . . . .
C12 C 0.3637(4) 0.96537(18) 0.71077(18) 0.0462(5) Uani 1 1 d . . . . .
H12 H 0.2602 0.9722 0.6577 0.055 Uiso 1 1 calc R . . . .
C7 C 1.0542(4) 0.6524(2) 0.37427(18) 0.0485(5) Uani 1 1 d . . . . .
H7 H 1.1007 0.6071 0.3331 0.058 Uiso 1 1 calc R . . . .
C14 C 0.4723(5) 1.02460(18) 0.85113(18) 0.0491(5) Uani 1 1 d . . . . .
H14 H 0.4395 1.0691 0.8941 0.059 Uiso 1 1 calc R . . . .
C8 C 1.1821(4) 0.7454(2) 0.36559(18) 0.0489(5) Uani 1 1 d . . . . .
H8 H 1.3158 0.7615 0.3194 0.059 Uiso 1 1 calc R . . . .
C16 C 0.7211(4) 0.8825(2) 0.80272(18) 0.0487(6) Uani 1 1 d . . . . .
H16 H 0.8593 0.8329 0.8123 0.058 Uiso 1 1 calc R . . . .
C15 C 0.6749(5) 0.9507(2) 0.86501(19) 0.0549(6) Uani 1 1 d . . . . .
H15 H 0.7816 0.9465 0.9165 0.066 Uiso 1 1 calc R . . . .
C13 C 0.3189(4) 1.03259(19) 0.7740(2) 0.0533(6) Uani 1 1 d . . . . .
H13 H 0.1833 1.0836 0.7640 0.064 Uiso 1 1 calc R . . . .
C27 C 0.8492(5) 0.2303(2) 0.9557(2) 0.0607(7) Uani 1 1 d . . . . .
H27A H 0.7538 0.1920 1.0133 0.091 Uiso 1 1 calc GR . . . .
H27B H 1.0090 0.2447 0.9757 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.8737 0.1868 0.9089 0.091 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S17 O19 1.4316(17) . ?
S17 O18 1.4286(17) . ?
S17 C3 1.7950(19) . ?
S17 C21 1.7677(19) . ?
S1 C10 1.742(2) . ?
S1 C2 1.7262(19) . ?
O20 C4 1.221(2) . ?
C3 C2 1.356(3) . ?
C3 C4 1.475(3) . ?
C5 C10 1.396(3) . ?
C5 C4 1.480(3) . ?
C5 C6 1.399(3) . ?
C21 C22 1.380(3) . ?
C21 C26 1.377(3) . ?
C10 C9 1.391(3) . ?
C11 C2 1.492(3) . ?
C11 C12 1.384(3) . ?
C11 C16 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C24 C25 1.384(3) . ?
C24 C23 1.390(3) . ?
C24 C27 1.507(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(3) . ?
C14 C13 1.366(3) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 S17 C3 108.36(9) . . ?
O19 S17 C21 107.28(10) . . ?
O18 S17 O19 117.90(11) . . ?
O18 S17 C3 109.17(10) . . ?
O18 S17 C21 109.25(10) . . ?
C21 S17 C3 103.99(8) . . ?
C2 S1 C10 105.48(10) . . ?
C2 C3 S17 120.89(15) . . ?
C2 C3 C4 125.43(18) . . ?
C4 C3 S17 113.62(13) . . ?
C10 C5 C4 123.40(17) . . ?
C10 C5 C6 118.18(18) . . ?
C6 C5 C4 118.31(17) . . ?
C22 C21 S17 119.18(15) . . ?
C26 C21 S17 119.68(15) . . ?
C26 C21 C22 121.12(18) . . ?
C5 C10 S1 122.69(15) . . ?
C9 C10 S1 116.51(15) . . ?
C9 C10 C5 120.80(18) . . ?
C12 C11 C2 120.73(18) . . ?
C16 C11 C2 119.95(17) . . ?
C16 C11 C12 119.10(19) . . ?
C3 C2 S1 123.01(16) . . ?
C3 C2 C11 129.12(18) . . ?
C11 C2 S1 107.87(13) . . ?
O20 C4 C3 120.15(18) . . ?
O20 C4 C5 120.15(19) . . ?
C3 C4 C5 119.68(16) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C25 C24 C23 118.06(19) . . ?
C25 C24 C27 121.4(2) . . ?
C23 C24 C27 120.5(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C21 C26 H26 120.5 . . ?
C21 C26 C25 118.94(19) . . ?
C25 C26 H26 120.5 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
S17 C3 C2 S1 176.33(10) . . . . ?
S17 C3 C2 C11 -3.1(3) . . . . ?
S17 C3 C4 O20 4.3(2) . . . . ?
S17 C3 C4 C5 -173.73(13) . . . . ?
S17 C21 C22 C23 -179.95(16) . . . . ?
S17 C21 C26 C25 -179.21(16) . . . . ?
S1 C10 C9 C8 179.31(18) . . . . ?
O19 S17 C3 C2 -4.06(19) . . . . ?
O19 S17 C3 C4 173.31(13) . . . . ?
O19 S17 C21 C22 -40.39(18) . . . . ?
O19 S17 C21 C26 138.55(17) . . . . ?
O18 S17 C3 C2 125.53(17) . . . . ?
O18 S17 C3 C4 -57.09(16) . . . . ?
O18 S17 C21 C22 -169.27(16) . . . . ?
O18 S17 C21 C26 9.7(2) . . . . ?
C3 S17 C21 C22 74.28(18) . . . . ?
C3 S17 C21 C26 -106.78(17) . . . . ?
C5 C10 C9 C8 -0.1(3) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C21 S17 C3 C2 -117.97(16) . . . . ?
C21 S17 C3 C4 59.41(15) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C21 C26 C25 C24 -1.2(3) . . . . ?
C10 S1 C2 C3 -3.67(19) . . . . ?
C10 S1 C2 C11 175.84(12) . . . . ?
C10 C5 C4 O20 -178.66(19) . . . . ?
C10 C5 C4 C3 -0.6(3) . . . . ?
C10 C5 C6 C7 1.6(3) . . . . ?
C10 C9 C8 C7 1.3(4) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C11 C16 C15 C14 -0.4(4) . . . . ?
C2 S1 C10 C5 6.21(19) . . . . ?
C2 S1 C10 C9 -173.18(16) . . . . ?
C2 C3 C4 O20 -178.48(19) . . . . ?
C2 C3 C4 C5 3.5(3) . . . . ?
C2 C11 C12 C13 -177.7(2) . . . . ?
C2 C11 C16 C15 177.4(2) . . . . ?
C4 C3 C2 S1 -0.7(3) . . . . ?
C4 C3 C2 C11 179.89(17) . . . . ?
C4 C5 C10 S1 -4.6(3) . . . . ?
C4 C5 C10 C9 174.80(19) . . . . ?
C4 C5 C6 C7 -174.76(19) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C6 C5 C10 S1 179.32(15) . . . . ?
C6 C5 C10 C9 -1.3(3) . . . . ?
C6 C5 C4 O20 -2.6(3) . . . . ?
C6 C5 C4 C3 175.46(17) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
C25 C24 C23 C22 -1.0(3) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C12 C11 C2 S1 94.0(2) . . . . ?
C12 C11 C2 C3 -86.5(3) . . . . ?
C12 C11 C16 C15 2.6(4) . . . . ?
C16 C11 C2 S1 -80.6(2) . . . . ?
C16 C11 C2 C3 98.9(3) . . . . ?
C16 C11 C12 C13 -3.0(3) . . . . ?
C15 C14 C13 C12 1.1(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C27 C24 C25 C26 -177.7(2) . . . . ?
C27 C24 C23 C22 178.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.509
