# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2007a0205
_database_code_depnum_ccdc_archive 'CCDC 2090187'
loop_
_audit_author_name
_audit_author_address
'Chengpeng Li'
;Griffith University
Australia
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 O4 S2'
_chemical_formula_sum            'C14 H12 O4 S2'
_chemical_formula_weight         308.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H12O4S2
_chemical_oxdiff_usercomment     'Spot C'
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'

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

_cell_length_a                   13.9393(3)
_cell_length_b                   12.5328(2)
_cell_length_c                   7.40660(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.018(2)
_cell_angle_gamma                90
_cell_volume                     1286.79(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10967
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      36.1000
_cell_measurement_theta_min      4.2620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17191
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.746
_diffrn_reflns_theta_min         3.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -59.00   1.00    7.50    --  -27.92-178.00 120.00   34
  2  ω    -68.00 -18.00   1.00    7.50    --  -27.92 -38.00 120.00   50
  3  ω    -48.00 -15.00   1.00    7.50    --   29.17 -19.00  90.00   33
  4  ω      5.00  94.00   1.00    7.50    --   29.17  38.00   0.00   89
  5  ω    -41.00  53.00   1.00    7.50    --   29.17 -38.00 -60.00   94
  6  ω     -4.00  63.00   1.00    7.50    --   29.17 -19.00  90.00   67
  7  ω     -4.00 109.00   1.00    7.50    --   29.17  19.00 120.00  113
  8  ω     61.00  87.00   1.00    7.50    --   29.21  38.00-150.00   26
  9  ω   -115.00 -55.00   1.00   10.00    --  -28.27 178.00 150.00   60
 10  ω     -3.00  66.00   1.00   10.00    --   29.21  77.00-150.00   69
 11  ω    -45.00  54.00   1.00   10.00    --   29.21 -38.00  30.00   99
 12  ω    -53.00 -41.00   1.00   10.00    --  -28.27 -77.00   0.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374038000
_diffrn_orient_matrix_UB_12      -0.0385536000
_diffrn_orient_matrix_UB_13      0.0035658000
_diffrn_orient_matrix_UB_21      0.0152729000
_diffrn_orient_matrix_UB_22      0.0210829000
_diffrn_orient_matrix_UB_23      -0.0811432000
_diffrn_orient_matrix_UB_31      0.0313744000
_diffrn_orient_matrix_UB_32      0.0356928000
_diffrn_orient_matrix_UB_33      0.0517303000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                5812
_reflns_number_total             6033
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.02
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2659 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.045
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C13(H13A,H13B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.74026(3) 0.84923(3) 0.32337(4) 0.01953(7) Uani 1 1 d . . . . .
S2 S 0.64426(3) 0.58936(3) 0.19357(5) 0.02346(8) Uani 1 1 d . . . . .
O3 O 0.39588(8) 0.82901(9) 0.22631(15) 0.01966(19) Uani 1 1 d . . . . .
O1 O 0.50652(9) 0.74492(8) 0.67090(14) 0.01934(19) Uani 1 1 d . . . . .
O4 O 0.34517(9) 0.71158(9) 0.43417(16) 0.0228(2) Uani 1 1 d . . . . .
O2 O 0.43334(9) 0.90386(8) 0.59034(14) 0.0204(2) Uani 1 1 d . . . . .
C5 C 0.63011(10) 0.79442(10) 0.35671(18) 0.0154(2) Uani 1 1 d . . . . .
C6 C 0.58004(10) 0.85901(10) 0.46421(18) 0.0148(2) Uani 1 1 d . . . . .
C10 C 0.48653(10) 0.81878(10) 0.52533(17) 0.0148(2) Uani 1 1 d . . . . .
C7 C 0.63034(11) 0.95394(10) 0.51751(18) 0.0176(2) Uani 1 1 d . . . . .
H7 H 0.606297 1.006553 0.589014 0.021 Uiso 1 1 calc R U . . .
C9 C 0.42769(10) 0.75702(10) 0.36926(18) 0.0155(2) Uani 1 1 d . . . . .
C4 C 0.58799(10) 0.69498(10) 0.28688(18) 0.0159(2) Uani 1 1 d . . . . .
C8 C 0.71834(11) 0.95941(12) 0.4518(2) 0.0203(2) Uani 1 1 d . . . . .
H8 H 0.761227 1.015909 0.473859 0.024 Uiso 1 1 calc R U . . .
C3 C 0.49164(10) 0.67428(10) 0.29476(17) 0.0153(2) Uani 1 1 d . . . . .
C11 C 0.29686(12) 0.85238(13) 0.2443(2) 0.0242(3) Uani 1 1 d . . . . .
H11A H 0.261516 0.867770 0.127323 0.029 Uiso 1 1 calc R U . . .
H11B H 0.290884 0.912403 0.325031 0.029 Uiso 1 1 calc R U . . .
C14 C 0.49410(12) 0.80083(14) 0.8345(2) 0.0224(3) Uani 1 1 d . . . . .
H14A H 0.553332 0.835898 0.882800 0.027 Uiso 1 1 calc R U . . .
H14B H 0.473272 0.753106 0.925849 0.027 Uiso 1 1 calc R U . . .
C2 C 0.46351(12) 0.57199(12) 0.2241(2) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.400925 0.545588 0.218767 0.025 Uiso 1 1 calc R U . . .
C13 C 0.41655(12) 0.88132(13) 0.7739(2) 0.0219(3) Uani 1 1 d . . . . .
H13A H 0.352743 0.851468 0.779636 0.026 Uiso 1 1 calc R U . . .
H13B H 0.423164 0.945201 0.848074 0.026 Uiso 1 1 calc R U . . .
C1 C 0.53881(13) 0.51708(12) 0.1649(2) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.533742 0.448913 0.115244 0.030 Uiso 1 1 calc R U . . .
C12 C 0.26163(11) 0.75027(14) 0.3242(3) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.209133 0.764246 0.397155 0.031 Uiso 1 1 calc R U . . .
H12B H 0.240114 0.699560 0.229600 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.7233(14) . ?
S1 C8 1.7223(16) . ?
S2 C4 1.7201(13) . ?
S2 C1 1.7206(18) . ?
O3 C9 1.4259(16) . ?
O3 C11 1.431(2) . ?
O1 C10 1.4262(16) . ?
O1 C14 1.4259(18) . ?
O4 C9 1.4123(17) . ?
O4 C12 1.434(2) . ?
O2 C10 1.4118(16) . ?
O2 C13 1.4315(19) . ?
C5 C6 1.3759(18) . ?
C5 C4 1.4497(19) . ?
C6 C10 1.511(2) . ?
C6 C7 1.4159(18) . ?
C10 C9 1.5522(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(2) . ?
C9 C3 1.5092(19) . ?
C4 C3 1.3751(19) . ?
C8 H8 0.9300 . ?
C3 C2 1.4242(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.513(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.512(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.365(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 H1 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
C8 S1 C5 91.61(7) . . ?
C4 S2 C1 92.01(7) . . ?
C9 O3 C11 106.76(12) . . ?
C14 O1 C10 106.98(11) . . ?
C9 O4 C12 108.19(12) . . ?
C10 O2 C13 108.59(11) . . ?
C6 C5 S1 111.23(10) . . ?
C6 C5 C4 120.08(12) . . ?
C4 C5 S1 128.69(10) . . ?
C5 C6 C10 118.89(11) . . ?
C5 C6 C7 112.91(12) . . ?
C7 C6 C10 127.91(12) . . ?
O1 C10 C6 109.68(11) . . ?
O1 C10 C9 106.58(10) . . ?
O2 C10 O1 107.48(10) . . ?
O2 C10 C6 110.53(11) . . ?
O2 C10 C9 112.04(11) . . ?
C6 C10 C9 110.39(10) . . ?
C6 C7 H7 123.9 . . ?
C8 C7 C6 112.29(13) . . ?
C8 C7 H7 123.9 . . ?
O3 C9 C10 109.65(11) . . ?
O3 C9 C3 108.23(11) . . ?
O4 C9 O3 107.88(11) . . ?
O4 C9 C10 109.46(11) . . ?
O4 C9 C3 112.38(11) . . ?
C3 C9 C10 109.19(11) . . ?
C5 C4 S2 128.33(11) . . ?
C3 C4 S2 111.12(10) . . ?
C3 C4 C5 120.52(12) . . ?
S1 C8 H8 124.0 . . ?
C7 C8 S1 111.95(11) . . ?
C7 C8 H8 124.0 . . ?
C4 C3 C9 120.19(12) . . ?
C4 C3 C2 112.75(13) . . ?
C2 C3 C9 127.05(13) . . ?
O3 C11 H11A 111.2 . . ?
O3 C11 H11B 111.2 . . ?
O3 C11 C12 102.65(12) . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
O1 C14 H14A 111.2 . . ?
O1 C14 H14B 111.2 . . ?
O1 C14 C13 102.83(11) . . ?
H14A C14 H14B 109.1 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C3 C2 H2 123.8 . . ?
C1 C2 C3 112.36(14) . . ?
C1 C2 H2 123.8 . . ?
O2 C13 C14 103.34(12) . . ?
O2 C13 H13A 111.1 . . ?
O2 C13 H13B 111.1 . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
S2 C1 H1 124.1 . . ?
C2 C1 S2 111.76(11) . . ?
C2 C1 H1 124.1 . . ?
O4 C12 C11 103.34(12) . . ?
O4 C12 H12A 111.1 . . ?
O4 C12 H12B 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C5 C6 C10 -173.44(9) . . . . ?
S1 C5 C6 C7 0.91(15) . . . . ?
S1 C5 C4 S2 15.8(2) . . . . ?
S1 C5 C4 C3 -166.08(11) . . . . ?
S2 C4 C3 C9 -179.00(10) . . . . ?
S2 C4 C3 C2 -0.13(15) . . . . ?
O3 C9 C3 C4 84.46(15) . . . . ?
O3 C9 C3 C2 -94.22(16) . . . . ?
O3 C11 C12 O4 32.48(16) . . . . ?
O1 C10 C9 O3 173.60(11) . . . . ?
O1 C10 C9 O4 55.44(13) . . . . ?
O1 C10 C9 C3 -67.97(13) . . . . ?
O1 C14 C13 O2 -31.63(16) . . . . ?
O4 C9 C3 C4 -156.51(12) . . . . ?
O4 C9 C3 C2 24.80(19) . . . . ?
O2 C10 C9 O3 56.30(14) . . . . ?
O2 C10 C9 O4 -61.86(14) . . . . ?
O2 C10 C9 C3 174.73(11) . . . . ?
C5 S1 C8 C7 0.14(12) . . . . ?
C5 C6 C10 O1 77.54(15) . . . . ?
C5 C6 C10 O2 -164.13(12) . . . . ?
C5 C6 C10 C9 -39.61(16) . . . . ?
C5 C6 C7 C8 -0.82(17) . . . . ?
C5 C4 C3 C9 2.56(19) . . . . ?
C5 C4 C3 C2 -178.57(13) . . . . ?
C6 C5 C4 S2 -164.73(11) . . . . ?
C6 C5 C4 C3 13.4(2) . . . . ?
C6 C10 C9 O3 -67.35(13) . . . . ?
C6 C10 C9 O4 174.49(10) . . . . ?
C6 C10 C9 C3 51.08(13) . . . . ?
C6 C7 C8 S1 0.35(16) . . . . ?
C10 O1 C14 C13 30.99(16) . . . . ?
C10 O2 C13 C14 21.03(15) . . . . ?
C10 C6 C7 C8 172.91(12) . . . . ?
C10 C9 C3 C4 -34.85(16) . . . . ?
C10 C9 C3 C2 146.46(13) . . . . ?
C7 C6 C10 O1 -95.86(15) . . . . ?
C7 C6 C10 O2 22.47(18) . . . . ?
C7 C6 C10 C9 146.99(13) . . . . ?
C9 O3 C11 C12 -31.06(15) . . . . ?
C9 O4 C12 C11 -22.26(16) . . . . ?
C9 C3 C2 C1 179.06(14) . . . . ?
C4 S2 C1 C2 0.20(14) . . . . ?
C4 C5 C6 C10 6.98(19) . . . . ?
C4 C5 C6 C7 -178.67(12) . . . . ?
C4 C3 C2 C1 0.29(18) . . . . ?
C8 S1 C5 C6 -0.60(11) . . . . ?
C8 S1 C5 C4 178.94(13) . . . . ?
C3 C2 C1 S2 -0.31(18) . . . . ?
C11 O3 C9 O4 18.20(15) . . . . ?
C11 O3 C9 C10 -100.94(13) . . . . ?
C11 O3 C9 C3 140.04(12) . . . . ?
C14 O1 C10 O2 -18.82(15) . . . . ?
C14 O1 C10 C6 101.38(13) . . . . ?
C14 O1 C10 C9 -139.10(12) . . . . ?
C13 O2 C10 O1 -2.36(15) . . . . ?
C13 O2 C10 C6 -122.03(13) . . . . ?
C13 O2 C10 C9 114.40(12) . . . . ?
C1 S2 C4 C5 178.25(13) . . . . ?
C1 S2 C4 C3 -0.03(11) . . . . ?
C12 O4 C9 O3 3.49(16) . . . . ?
C12 O4 C9 C10 122.75(12) . . . . ?
C12 O4 C9 C3 -115.75(13) . . . . ?

_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
####################################################################### 
# 
# 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_a20112704a1179
_database_code_depnum_ccdc_archive 'CCDC 2090190'
loop_
_audit_author_name
_audit_author_address
'Chengpeng Li'
;Griffith University
Australia
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 O4 S2'
_chemical_formula_sum            'C14 H12 O4 S2'
_chemical_formula_weight         308.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     SPOT-B-6
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.3942(2)
_cell_length_b                   8.4872(2)
_cell_length_c                   13.8579(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.512(2)
_cell_angle_gamma                90
_cell_volume                     1303.03(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8980
_cell_measurement_theta_min      3.9660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.093
_diffrn_reflns_theta_min         3.990
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -17.00   1.00    1.00    --  -41.14 -57.00 120.00   90
  2  ω    -59.00  32.00   1.00    1.00    --  -41.14  57.00 -90.00   91
  3  ω     24.00  60.00   1.00    1.00    --   41.14 -57.00 -90.00   36
  4  ω     91.00 137.00   1.00    3.00    --  107.79  61.00   0.00   46
  5  ω     89.00 161.00   1.00    3.00    --  107.79  30.00 150.00   72
  6  ω     55.00 101.00   1.00    3.00    --  107.79-125.00-180.00   46
  7  ω     82.00 150.00   1.00    3.00    --  107.79  45.00-150.00   68
  8  ω     36.00 137.00   1.00    3.00    --  107.79 -61.00 120.00  101
  9  ω    100.00 174.00   1.00    3.00    --  107.79  88.00-136.00   74
 10  ω     37.00  64.00   1.00    3.00    --  107.79-125.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670537000
_diffrn_orient_matrix_UB_12      -0.1586838000
_diffrn_orient_matrix_UB_13      0.0188822000
_diffrn_orient_matrix_UB_21      0.0408482000
_diffrn_orient_matrix_UB_22      0.0401382000
_diffrn_orient_matrix_UB_23      0.1111750000
_diffrn_orient_matrix_UB_31      -0.1147422000
_diffrn_orient_matrix_UB_32      -0.0788017000
_diffrn_orient_matrix_UB_33      0.0183235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2451
_reflns_number_total             2566
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.6584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00G(H00C,H00D), C00H(H00F,H00G), C00J(H00H,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00E(H00E), C00I(H00I), C00K(H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S001 S -0.00916(3) 0.62968(4) 0.39478(2) 0.01896(10) Uani 1 1 d . . . . .
S002 S 0.16643(3) 0.27855(4) 0.41966(3) 0.01992(10) Uani 1 1 d . . . . .
O003 O 0.29160(9) 0.85840(12) 0.22724(7) 0.0182(2) Uani 1 1 d . . . . .
O004 O 0.36350(9) 0.79361(12) 0.38895(7) 0.0180(2) Uani 1 1 d . . . . .
O005 O 0.26804(9) 0.54178(12) 0.16913(7) 0.0188(2) Uani 1 1 d . . . . .
O006 O 0.45248(9) 0.58032(13) 0.27036(7) 0.0194(2) Uani 1 1 d . . . . .
C007 C 0.16292(12) 0.73426(17) 0.32326(10) 0.0153(3) Uani 1 1 d . . . . .
C008 C 0.19553(12) 0.45617(16) 0.36946(10) 0.0158(3) Uani 1 1 d . . . . .
C009 C 0.08278(13) 0.86286(17) 0.32121(10) 0.0185(3) Uani 1 1 d . . . . .
H009 H 0.095189 0.962657 0.297727 0.022 Uiso 1 1 calc R U . . .
C00A C 0.32729(12) 0.57833(17) 0.26802(10) 0.0154(3) Uani 1 1 d . . . . .
C00B C 0.12542(12) 0.59953(17) 0.36142(10) 0.0158(3) Uani 1 1 d . . . . .
C00C C 0.28586(12) 0.74219(16) 0.29960(9) 0.0149(3) Uani 1 1 d . . . . .
C00D C 0.29405(12) 0.44521(17) 0.32872(10) 0.0159(3) Uani 1 1 d . . . . .
C00E C 0.34563(13) 0.29214(17) 0.33745(10) 0.0190(3) Uani 1 1 d . . . . .
H00E H 0.412833 0.264866 0.313771 0.023 Uiso 1 1 calc R U . . .
C00F C 0.52619(13) 0.63159(19) 0.36369(11) 0.0231(3) Uani 1 1 d . . . . .
H00A H 0.610468 0.631045 0.360900 0.028 Uiso 1 1 calc R U . . .
H00B H 0.516498 0.560263 0.415962 0.028 Uiso 1 1 calc R U . . .
C00G C 0.22672(13) 0.81407(19) 0.12934(10) 0.0215(3) Uani 1 1 d . . . . .
H00C H 0.233131 0.897103 0.082749 0.026 Uiso 1 1 calc R U . . .
H00D H 0.142009 0.799733 0.128418 0.026 Uiso 1 1 calc R U . . .
C00H C 0.27739(14) 0.66368(19) 0.09884(10) 0.0226(3) Uani 1 1 d . . . . .
H00F H 0.232863 0.633286 0.032960 0.027 Uiso 1 1 calc R U . . .
H00G H 0.361261 0.678808 0.097137 0.027 Uiso 1 1 calc R U . . .
C00I C -0.01452(13) 0.82320(18) 0.35766(11) 0.0207(3) Uani 1 1 d . . . . .
H00I H -0.076315 0.892533 0.361902 0.025 Uiso 1 1 calc R U . . .
C00J C 0.48937(13) 0.79490(19) 0.38566(11) 0.0221(3) Uani 1 1 d . . . . .
H00H H 0.538386 0.830270 0.448881 0.027 Uiso 1 1 calc R U . . .
H00J H 0.501541 0.866976 0.334557 0.027 Uiso 1 1 calc R U . . .
C00K C 0.28571(13) 0.18992(18) 0.38433(11) 0.0206(3) Uani 1 1 d . . . . .
H00K H 0.306684 0.084541 0.395941 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00B 1.7210(14) . ?
S001 C00I 1.7180(16) . ?
S002 C008 1.7245(14) . ?
S002 C00K 1.7215(15) . ?
O003 C00C 1.4189(16) . ?
O003 C00G 1.4353(17) . ?
O004 C00C 1.4123(16) . ?
O004 C00J 1.4455(17) . ?
O005 C00A 1.4134(16) . ?
O005 C00H 1.4420(18) . ?
O006 C00A 1.4193(16) . ?
O006 C00F 1.4352(18) . ?
C007 C009 1.4190(19) . ?
C007 C00B 1.369(2) . ?
C007 C00C 1.5129(18) . ?
C008 C00B 1.4455(19) . ?
C008 C00D 1.3725(19) . ?
C009 H009 0.9300 . ?
C009 C00I 1.363(2) . ?
C00A C00C 1.5636(19) . ?
C00A C00D 1.5088(19) . ?
C00D C00E 1.419(2) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.360(2) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00J 1.500(2) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00G C00H 1.502(2) . ?
C00H H00F 0.9700 . ?
C00H H00G 0.9700 . ?
C00I H00I 0.9300 . ?
C00J H00H 0.9700 . ?
C00J H00J 0.9700 . ?
C00K H00K 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I S001 C00B 91.90(7) . . ?
C00K S002 C008 91.62(7) . . ?
C00C O003 C00G 112.78(11) . . ?
C00C O004 C00J 113.42(10) . . ?
C00A O005 C00H 113.81(11) . . ?
C00A O006 C00F 113.42(10) . . ?
C009 C007 C00C 125.84(13) . . ?
C00B C007 C009 113.11(12) . . ?
C00B C007 C00C 120.60(12) . . ?
C00B C008 S002 127.74(10) . . ?
C00D C008 S002 111.07(11) . . ?
C00D C008 C00B 121.05(13) . . ?
C007 C009 H009 123.9 . . ?
C00I C009 C007 112.20(13) . . ?
C00I C009 H009 123.9 . . ?
O005 C00A O006 105.94(10) . . ?
O005 C00A C00C 111.07(11) . . ?
O005 C00A C00D 104.54(11) . . ?
O006 C00A C00C 110.52(11) . . ?
O006 C00A C00D 112.22(11) . . ?
C00D C00A C00C 112.24(11) . . ?
C007 C00B S001 110.96(10) . . ?
C007 C00B C008 121.06(12) . . ?
C008 C00B S001 127.99(11) . . ?
O003 C00C C007 112.45(11) . . ?
O003 C00C C00A 110.72(10) . . ?
O004 C00C O003 106.38(11) . . ?
O004 C00C C007 104.22(10) . . ?
O004 C00C C00A 110.61(11) . . ?
C007 C00C C00A 112.12(11) . . ?
C008 C00D C00A 120.97(12) . . ?
C008 C00D C00E 112.91(13) . . ?
C00E C00D C00A 125.45(12) . . ?
C00D C00E H00E 123.8 . . ?
C00K C00E C00D 112.37(13) . . ?
C00K C00E H00E 123.8 . . ?
O006 C00F H00A 109.8 . . ?
O006 C00F H00B 109.8 . . ?
O006 C00F C00J 109.31(12) . . ?
H00A C00F H00B 108.3 . . ?
C00J C00F H00A 109.8 . . ?
C00J C00F H00B 109.8 . . ?
O003 C00G H00C 109.7 . . ?
O003 C00G H00D 109.7 . . ?
O003 C00G C00H 110.00(12) . . ?
H00C C00G H00D 108.2 . . ?
C00H C00G H00C 109.7 . . ?
C00H C00G H00D 109.7 . . ?
O005 C00H C00G 109.01(11) . . ?
O005 C00H H00F 109.9 . . ?
O005 C00H H00G 109.9 . . ?
C00G C00H H00F 109.9 . . ?
C00G C00H H00G 109.9 . . ?
H00F C00H H00G 108.3 . . ?
S001 C00I H00I 124.1 . . ?
C009 C00I S001 111.83(11) . . ?
C009 C00I H00I 124.1 . . ?
O004 C00J C00F 109.03(12) . . ?
O004 C00J H00H 109.9 . . ?
O004 C00J H00J 109.9 . . ?
C00F C00J H00H 109.9 . . ?
C00F C00J H00J 109.9 . . ?
H00H C00J H00J 108.3 . . ?
S002 C00K H00K 124.0 . . ?
C00E C00K S002 112.03(11) . . ?
C00E C00K H00K 124.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S002 C008 C00B S001 -3.04(19) . . . . ?
S002 C008 C00B C007 177.17(10) . . . . ?
S002 C008 C00D C00A 171.55(10) . . . . ?
S002 C008 C00D C00E 0.48(15) . . . . ?
O003 C00G C00H O005 58.90(15) . . . . ?
O005 C00A C00C O003 -49.28(14) . . . . ?
O005 C00A C00C O004 -166.95(10) . . . . ?
O005 C00A C00C C007 77.19(13) . . . . ?
O005 C00A C00D C008 -92.29(14) . . . . ?
O005 C00A C00D C00E 77.60(16) . . . . ?
O006 C00A C00C O003 68.00(13) . . . . ?
O006 C00A C00C O004 -49.67(14) . . . . ?
O006 C00A C00C C007 -165.53(10) . . . . ?
O006 C00A C00D C008 153.36(12) . . . . ?
O006 C00A C00D C00E -36.75(18) . . . . ?
O006 C00F C00J O004 59.14(15) . . . . ?
C007 C009 C00I S001 0.09(16) . . . . ?
C008 S002 C00K C00E 0.71(12) . . . . ?
C008 C00D C00E C00K 0.05(18) . . . . ?
C009 C007 C00B S001 0.20(15) . . . . ?
C009 C007 C00B C008 -179.97(12) . . . . ?
C009 C007 C00C O003 -31.80(18) . . . . ?
C009 C007 C00C O004 83.00(15) . . . . ?
C009 C007 C00C C00A -157.33(12) . . . . ?
C00A O005 C00H C00G -57.64(15) . . . . ?
C00A O006 C00F C00J -59.22(15) . . . . ?
C00A C00D C00E C00K -170.55(13) . . . . ?
C00B S001 C00I C009 0.02(11) . . . . ?
C00B C007 C009 C00I -0.19(17) . . . . ?
C00B C007 C00C O003 156.41(12) . . . . ?
C00B C007 C00C O004 -88.79(14) . . . . ?
C00B C007 C00C C00A 30.88(16) . . . . ?
C00B C008 C00D C00A -4.4(2) . . . . ?
C00B C008 C00D C00E -175.43(12) . . . . ?
C00C O003 C00G C00H -59.47(15) . . . . ?
C00C O004 C00J C00F -59.09(15) . . . . ?
C00C C007 C009 C00I -172.52(12) . . . . ?
C00C C007 C00B S001 172.98(10) . . . . ?
C00C C007 C00B C008 -7.20(19) . . . . ?
C00C C00A C00D C008 28.18(17) . . . . ?
C00C C00A C00D C00E -161.92(13) . . . . ?
C00D C008 C00B S001 172.13(11) . . . . ?
C00D C008 C00B C007 -7.7(2) . . . . ?
C00D C00A C00C O003 -165.90(11) . . . . ?
C00D C00A C00C O004 76.43(13) . . . . ?
C00D C00A C00C C007 -39.43(15) . . . . ?
C00D C00E C00K S002 -0.56(16) . . . . ?
C00F O006 C00A O005 174.01(11) . . . . ?
C00F O006 C00A C00C 53.61(14) . . . . ?
C00F O006 C00A C00D -72.50(15) . . . . ?
C00G O003 C00C O004 173.79(11) . . . . ?
C00G O003 C00C C007 -72.72(14) . . . . ?
C00G O003 C00C C00A 53.57(14) . . . . ?
C00H O005 C00A O006 -67.52(14) . . . . ?
C00H O005 C00A C00C 52.53(14) . . . . ?
C00H O005 C00A C00D 173.78(11) . . . . ?
C00I S001 C00B C007 -0.13(11) . . . . ?
C00I S001 C00B C008 -179.94(13) . . . . ?
C00J O004 C00C O003 -66.61(14) . . . . ?
C00J O004 C00C C007 174.37(11) . . . . ?
C00J O004 C00C C00A 53.69(14) . . . . ?
C00K S002 C008 C00B 174.89(13) . . . . ?
C00K S002 C008 C00D -0.67(11) . . . . ?

_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 1.593
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_exptl_crystal_preparation       Luminescent
