# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_49
_database_code_depnum_ccdc_archive 'CCDC 2027104'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2019-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        11111
_chemical_formula_moiety         'C27 H20 O5 S'
_chemical_formula_sum            'C27 H20 O5 S'
_chemical_formula_weight         456.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.4747(3)
_cell_length_b                   9.9600(2)
_cell_length_c                   17.0946(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.047(2)
_cell_angle_gamma                90
_cell_volume                     2259.05(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.1200
_cell_measurement_theta_min      2.5630
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20912
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.266
_diffrn_reflns_theta_max         67.266
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -20.00   0.50    0.50    --   40.90 -82.00   0.00   52
  2  ω     20.00  68.00   0.50    0.50    --   40.90 -82.00  90.00   96
  3  ω     34.00  60.00   0.50    0.50    --   40.90 -65.00 -30.00   52
  4  ω    -47.00 -17.00   0.50    0.50    --   40.90 -82.00 -30.00   60
  5  ω    -44.00   5.00   0.50    0.50    --   40.90 -65.00  90.00   98
  6  ω    -48.00  28.00   0.50    0.50    --   40.90 -82.00-150.00  152
  7  ω     17.00  60.00   0.50    0.50    --   40.90  54.00 -60.00   86
  8  ω     25.00  68.00   0.50    0.50    --   40.90 -82.00 -90.00   86
  9  ω    -46.00 -10.00   0.50    0.50    --   40.90 -65.00  60.00   72
 10  ω    -12.00  16.00   0.50    0.50    --   40.90 -82.00 -30.00   56
 11  ω    -12.00  60.00   0.50    0.50    --   40.90 -82.00-180.00  144
 12  ω     34.00  64.00   0.50    0.50    --   40.90 -65.00  90.00   60
 13  ω     39.00  64.00   0.50    0.50    --   40.90 -82.00-150.00   50
 14  ω    -47.00 -21.00   0.50    0.50    --   40.90 -82.00-180.00   52
 15  ω    -39.00  70.00   0.50    0.50    --   40.90 -32.00 -90.00  218
 16  ω     17.00  68.00   0.50    0.50    --   40.90 -82.00   0.00  102
 17  ω    -48.00 -10.00   0.50    0.50    --   40.90 -82.00  90.00   76
 18  ω     30.00  75.00   0.50    0.50    --   40.90 -32.00 120.00   90
 19  ω    -24.00  16.00   0.50    0.50    --   40.90 -65.00 -30.00   80
 20  ω      1.00  58.00   0.50    0.50    --   40.90 -65.00  60.00  114
 21  ω    -32.00  -6.00   0.50    0.50    --   40.90 -32.00 120.00   52
 22  ω     22.00  65.00   0.50    0.50    --   40.90 -82.00 -30.00   86
 23  ω    105.00 130.00   0.50    0.50    --   40.90  54.00 -60.00   50
 24  ω      4.00  91.00   0.50    0.50    --   93.40 -82.00 150.00  174
 25  ω     69.00  96.00   0.50    0.50    --   93.40 -82.00  30.00   54
 26  ω    144.00 170.00   0.50    0.50    --   93.40  17.00-180.00   52
 27  ω     80.00 106.00   0.50    0.50    --   93.40  17.00-180.00   52
 28  ω      7.00  78.00   0.50    0.50    --   93.40  17.00-180.00  142
 29  ω     50.00 100.00   0.50    0.50    --   93.40 -82.00-120.00  100
 30  ω     69.00  95.00   0.50    0.50    --   93.40 -82.00 -90.00   52
 31  ω      5.00  31.00   0.50    0.50    --   93.40  -8.00 150.00   52
 32  ω     27.00  53.00   0.50    0.50    --   93.40 -82.00 120.00   52
 33  ω     75.00 110.00   0.50    0.50    --   93.40 -82.00 -30.00   70
 34  ω      6.00  98.00   0.50    0.50    --   93.40 -82.00-180.00  184
 35  ω     13.00 121.00   0.50    0.50    --   93.40 -82.00 -60.00  216
 36  ω      4.00 103.00   0.50    0.50    --   93.40 -82.00-150.00  198
 37  ω      5.00  89.00   0.50    0.50    --   93.40 -82.00  60.00  168
 38  ω      7.00 112.00   0.50    0.50    --   93.40 -33.00 -60.00  210
 39  ω     12.00  66.00   0.50    0.50    --   93.40 -82.00 -90.00  108
 40  ω     42.00  93.00   0.50    0.50    --   93.40 -82.00   0.00  102
 41  ω     68.00 123.00   0.50    0.50    --   93.40 -42.00 150.00  110
 42  ω    106.00 182.00   0.50    0.50    --   93.40  50.00   0.00  152
 43  ω     19.00 102.00   0.50    0.50    --   93.40 -82.00  90.00  166
 44  ω     35.00 183.00   0.50    0.50    --   93.40  -8.00 150.00  296
 45  ω      6.00 110.00   0.50    0.50    --   93.40 -59.00 -60.00  208
 46  ω     92.00 118.00   0.50    0.50    --   93.40 -82.00 120.00   52
 47  ω     14.00  60.00   0.50    0.50    --   93.40 -77.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0568099000
_diffrn_orient_matrix_UB_12      0.1287200000
_diffrn_orient_matrix_UB_13      0.0159986000
_diffrn_orient_matrix_UB_21      -0.0985428000
_diffrn_orient_matrix_UB_22      -0.0590917000
_diffrn_orient_matrix_UB_23      -0.0466748000
_diffrn_orient_matrix_UB_31      -0.0237781000
_diffrn_orient_matrix_UB_32      -0.0622946000
_diffrn_orient_matrix_UB_33      0.0769710000
_diffrn_oxdiff_digest_frames     
;
019928edf27d80df0d25049f45ff18c49a000295ce7
;
_diffrn_oxdiff_digest_hkl        
;
01791c93c666686a49437ae13ac9435b95f6c8
;
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3346
_reflns_number_total             4026
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.121
_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)+(0.0983P)²+0.1152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1629
_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:
 C31(H31), C15(H15), C21(H21), C30(H30), C14(H14), C11(H11), C27(H27),
 C12(H12), C28(H28), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C)
;
_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
S8 S 0.53200(4) 0.75319(6) 0.47698(3) 0.0612(2) Uani 1 1 d . . . . .
O3 O 0.41796(9) 0.55880(13) 0.67785(7) 0.0452(3) Uani 1 1 d . . . . .
O25 O 0.26216(10) 0.61588(14) 0.62466(8) 0.0553(4) Uani 1 1 d . . . . .
O24 O 0.54392(11) 0.38299(14) 0.77028(10) 0.0662(5) Uani 1 1 d . . . . .
O32 O 0.89554(13) 0.73968(15) 0.95724(10) 0.0668(5) Uani 1 1 d . . . . .
O16 O 0.98863(11) 0.65091(17) 0.65728(11) 0.0711(5) Uani 1 1 d . . . . .
C5 C 0.39357(14) 0.68244(18) 0.55614(10) 0.0417(4) Uani 1 1 d . . . . .
C4 C 0.35000(14) 0.62083(18) 0.61885(11) 0.0429(4) Uani 1 1 d . . . . .
C6 C 0.33941(15) 0.74528(17) 0.48586(11) 0.0443(5) Uani 1 1 d . . . . .
C2 C 0.52042(14) 0.56671(18) 0.68312(11) 0.0422(4) Uani 1 1 d . . . . .
C10 C 0.67552(14) 0.63366(18) 0.63111(11) 0.0441(5) Uani 1 1 d . . . . .
C1 C 0.56473(14) 0.62546(17) 0.62612(11) 0.0434(4) Uani 1 1 d . . . . .
C9 C 0.49625(14) 0.68189(19) 0.56039(11) 0.0448(5) Uani 1 1 d . . . . .
C23 C 0.57241(15) 0.49603(18) 0.75713(11) 0.0463(5) Uani 1 1 d . . . . .
C31 C 0.66551(15) 0.70436(19) 0.80920(12) 0.0471(5) Uani 1 1 d . . . . .
H31 H 0.619416 0.755941 0.774991 0.057 Uiso 1 1 calc R . . . .
C26 C 0.65368(14) 0.56534(18) 0.81015(11) 0.0446(5) Uani 1 1 d . . . . .
C15 C 0.73678(15) 0.51999(19) 0.64752(12) 0.0488(5) Uani 1 1 d . . . . .
H15 H 0.707208 0.436710 0.652291 0.059 Uiso 1 1 calc R . . . .
C21 C 0.23612(16) 0.76763(18) 0.46148(12) 0.0480(5) Uani 1 1 d . . . . .
H21 H 0.191118 0.740035 0.493772 0.058 Uiso 1 1 calc R . . . .
C30 C 0.74386(16) 0.76647(19) 0.85780(12) 0.0504(5) Uani 1 1 d . . . . .
H30 H 0.750567 0.859344 0.856626 0.061 Uiso 1 1 calc R . . . .
C29 C 0.81298(15) 0.6900(2) 0.90866(12) 0.0510(5) Uani 1 1 d . . . . .
C13 C 0.88550(15) 0.6532(2) 0.64861(12) 0.0531(5) Uani 1 1 d . . . . .
C20 C 0.19998(17) 0.8305(2) 0.38964(12) 0.0550(5) Uani 1 1 d . . . . .
C14 C 0.83983(16) 0.5295(2) 0.65668(13) 0.0561(5) Uani 1 1 d . . . . .
H14 H 0.879353 0.453161 0.668314 0.067 Uiso 1 1 calc R . . . .
C11 C 0.72238(16) 0.75569(19) 0.62354(14) 0.0531(5) Uani 1 1 d . . . . .
H11 H 0.683148 0.832469 0.612558 0.064 Uiso 1 1 calc R . . . .
C27 C 0.72214(16) 0.4901(2) 0.86362(12) 0.0551(5) Uani 1 1 d . . . . .
H27 H 0.714181 0.397591 0.866282 0.066 Uiso 1 1 calc R . . . .
C7 C 0.40676(17) 0.7874(2) 0.43649(12) 0.0538(5) Uani 1 1 d . . . . .
C12 C 0.82606(16) 0.7661(2) 0.63193(14) 0.0571(6) Uani 1 1 d . . . . .
H12 H 0.855719 0.849017 0.626338 0.068 Uiso 1 1 calc R . . . .
C28 C 0.80103(17) 0.5514(2) 0.91227(13) 0.0596(6) Uani 1 1 d . . . . .
H28 H 0.846345 0.500485 0.947521 0.071 Uiso 1 1 calc R . . . .
C18 C 0.37131(18) 0.8492(3) 0.36390(13) 0.0651(6) Uani 1 1 d . . . . .
H18 H 0.415849 0.875896 0.331001 0.078 Uiso 1 1 calc R . . . .
C19 C 0.26992(19) 0.8700(2) 0.34175(13) 0.0642(6) Uani 1 1 d . . . . .
H19 H 0.246394 0.911708 0.293391 0.077 Uiso 1 1 calc R . . . .
C22 C 0.08963(19) 0.8556(2) 0.36375(15) 0.0704(7) Uani 1 1 d . . . . .
H22A H 0.054739 0.771414 0.355437 0.106 Uiso 1 1 calc GR . . . .
H22B H 0.079034 0.905994 0.315120 0.106 Uiso 1 1 calc GR . . . .
H22C H 0.064321 0.905619 0.404088 0.106 Uiso 1 1 calc GR . . . .
C17 C 1.03937(18) 0.7736(3) 0.6499(2) 0.0802(8) Uani 1 1 d . . . . .
H17A H 1.016876 0.810522 0.597931 0.120 Uiso 1 1 calc GR . . . .
H17B H 1.110671 0.757764 0.657361 0.120 Uiso 1 1 calc GR . . . .
H17C H 1.024934 0.835776 0.689340 0.120 Uiso 1 1 calc GR . . . .
C33 C 0.9155(2) 0.8797(3) 0.95342(19) 0.0912(9) Uani 1 1 d . . . . .
H33A H 0.921107 0.903581 0.899973 0.137 Uiso 1 1 calc GR . . . .
H33B H 0.977384 0.900489 0.988328 0.137 Uiso 1 1 calc GR . . . .
H33C H 0.861301 0.929385 0.969397 0.137 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
S8 C9 1.7347(18) . ?
S8 C7 1.742(2) . ?
O3 C4 1.384(2) . ?
O3 C2 1.370(2) . ?
O25 C4 1.206(2) . ?
O24 C23 1.223(2) . ?
O32 C29 1.360(3) . ?
O32 C33 1.424(3) . ?
O16 C13 1.372(2) . ?
O16 C17 1.417(3) . ?
C5 C4 1.446(2) . ?
C5 C6 1.436(3) . ?
C5 C9 1.373(3) . ?
C6 C21 1.399(3) . ?
C6 C7 1.407(3) . ?
C2 C1 1.361(3) . ?
C2 C23 1.509(3) . ?
C10 C1 1.483(3) . ?
C10 C15 1.400(3) . ?
C10 C11 1.386(3) . ?
C1 C9 1.438(3) . ?
C23 C26 1.467(3) . ?
C31 H31 0.9300 . ?
C31 C26 1.394(3) . ?
C31 C30 1.372(3) . ?
C26 C27 1.398(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(3) . ?
C29 C28 1.392(3) . ?
C13 C14 1.395(3) . ?
C13 C12 1.381(3) . ?
C20 C19 1.408(3) . ?
C20 C22 1.497(3) . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(3) . ?
C7 C18 1.393(3) . ?
C12 H12 0.9300 . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.368(3) . ?
C19 H19 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C9 S8 C7 91.03(9) . . ?
C2 O3 C4 123.60(14) . . ?
C29 O32 C33 117.98(19) . . ?
C13 O16 C17 118.12(18) . . ?
C6 C5 C4 126.34(17) . . ?
C9 C5 C4 119.67(17) . . ?
C9 C5 C6 113.98(16) . . ?
O3 C4 C5 115.29(16) . . ?
O25 C4 O3 117.13(16) . . ?
O25 C4 C5 127.57(19) . . ?
C21 C6 C5 130.73(17) . . ?
C21 C6 C7 119.08(19) . . ?
C7 C6 C5 110.18(18) . . ?
O3 C2 C23 110.09(14) . . ?
C1 C2 O3 122.73(17) . . ?
C1 C2 C23 127.11(17) . . ?
C15 C10 C1 121.30(16) . . ?
C11 C10 C1 120.89(17) . . ?
C11 C10 C15 117.74(18) . . ?
C2 C1 C10 123.08(17) . . ?
C2 C1 C9 115.19(17) . . ?
C9 C1 C10 121.72(16) . . ?
C5 C9 S8 112.13(15) . . ?
C5 C9 C1 123.11(16) . . ?
C1 C9 S8 124.74(14) . . ?
O24 C23 C2 117.95(17) . . ?
O24 C23 C26 122.97(18) . . ?
C26 C23 C2 119.07(16) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C26 121.22(19) . . ?
C31 C26 C23 122.33(18) . . ?
C31 C26 C27 118.43(19) . . ?
C27 C26 C23 119.23(17) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.06(18) . . ?
C14 C15 H15 119.5 . . ?
C6 C21 H21 119.6 . . ?
C20 C21 C6 120.82(19) . . ?
C20 C21 H21 119.6 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.60(18) . . ?
C29 C30 H30 120.2 . . ?
O32 C29 C30 124.84(18) . . ?
O32 C29 C28 114.99(19) . . ?
C30 C29 C28 120.2(2) . . ?
O16 C13 C14 115.50(18) . . ?
O16 C13 C12 125.20(19) . . ?
C12 C13 C14 119.30(18) . . ?
C21 C20 C19 118.2(2) . . ?
C21 C20 C22 120.9(2) . . ?
C19 C20 C22 120.8(2) . . ?
C15 C14 C13 120.31(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.61(18) . . ?
C12 C11 H11 119.2 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.72(19) . . ?
C28 C27 H27 119.6 . . ?
C6 C7 S8 112.64(16) . . ?
C18 C7 S8 126.74(17) . . ?
C18 C7 C6 120.6(2) . . ?
C13 C12 C11 119.98(18) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C7 C18 H18 120.5 . . ?
C19 C18 C7 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C20 C19 H19 118.9 . . ?
C18 C19 C20 122.3(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
O16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O32 C33 H33A 109.5 . . ?
O32 C33 H33B 109.5 . . ?
O32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
S8 C7 C18 C19 -179.06(18) . . . . ?
O3 C2 C1 C10 -179.59(15) . . . . ?
O3 C2 C1 C9 1.4(3) . . . . ?
O3 C2 C23 O24 48.8(2) . . . . ?
O3 C2 C23 C26 -130.76(17) . . . . ?
O24 C23 C26 C31 -159.86(19) . . . . ?
O24 C23 C26 C27 20.3(3) . . . . ?
O32 C29 C28 C27 -177.7(2) . . . . ?
O16 C13 C14 C15 -178.68(19) . . . . ?
O16 C13 C12 C11 179.2(2) . . . . ?
C5 C6 C21 C20 -179.48(19) . . . . ?
C5 C6 C7 S8 -1.2(2) . . . . ?
C5 C6 C7 C18 178.86(19) . . . . ?
C4 O3 C2 C1 -6.7(3) . . . . ?
C4 O3 C2 C23 176.13(15) . . . . ?
C4 C5 C6 C21 2.7(3) . . . . ?
C4 C5 C6 C7 -176.82(17) . . . . ?
C4 C5 C9 S8 176.94(13) . . . . ?
C4 C5 C9 C1 -1.7(3) . . . . ?
C6 C5 C4 O3 175.75(16) . . . . ?
C6 C5 C4 O25 -3.0(3) . . . . ?
C6 C5 C9 S8 -2.1(2) . . . . ?
C6 C5 C9 C1 179.26(16) . . . . ?
C6 C21 C20 C19 0.6(3) . . . . ?
C6 C21 C20 C22 -179.46(18) . . . . ?
C6 C7 C18 C19 0.9(3) . . . . ?
C2 O3 C4 O25 -173.76(16) . . . . ?
C2 O3 C4 C5 7.3(2) . . . . ?
C2 C1 C9 S8 -175.83(14) . . . . ?
C2 C1 C9 C5 2.7(3) . . . . ?
C2 C23 C26 C31 19.6(3) . . . . ?
C2 C23 C26 C27 -160.25(17) . . . . ?
C10 C1 C9 S8 5.2(3) . . . . ?
C10 C1 C9 C5 -176.33(17) . . . . ?
C10 C15 C14 C13 -0.9(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C1 C2 C23 O24 -128.2(2) . . . . ?
C1 C2 C23 C26 52.3(3) . . . . ?
C1 C10 C15 C14 -176.15(18) . . . . ?
C1 C10 C11 C12 176.8(2) . . . . ?
C9 S8 C7 C6 0.10(16) . . . . ?
C9 S8 C7 C18 -180.0(2) . . . . ?
C9 C5 C4 O3 -3.1(2) . . . . ?
C9 C5 C4 O25 178.11(18) . . . . ?
C9 C5 C6 C21 -178.43(18) . . . . ?
C9 C5 C6 C7 2.1(2) . . . . ?
C23 C2 C1 C10 -3.0(3) . . . . ?
C23 C2 C1 C9 178.03(16) . . . . ?
C23 C26 C27 C28 177.85(19) . . . . ?
C31 C26 C27 C28 -2.0(3) . . . . ?
C31 C30 C29 O32 177.42(19) . . . . ?
C31 C30 C29 C28 -2.1(3) . . . . ?
C26 C31 C30 C29 0.3(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C15 C10 C1 C2 50.3(3) . . . . ?
C15 C10 C1 C9 -130.79(19) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C21 C6 C7 S8 179.24(14) . . . . ?
C21 C6 C7 C18 -0.7(3) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C30 C31 C26 C23 -178.09(17) . . . . ?
C30 C31 C26 C27 1.8(3) . . . . ?
C30 C29 C28 C27 1.9(3) . . . . ?
C14 C13 C12 C11 0.1(3) . . . . ?
C11 C10 C1 C2 -126.5(2) . . . . ?
C11 C10 C1 C9 52.4(3) . . . . ?
C11 C10 C15 C14 0.7(3) . . . . ?
C7 S8 C9 C5 1.11(15) . . . . ?
C7 S8 C9 C1 179.77(17) . . . . ?
C7 C6 C21 C20 0.0(3) . . . . ?
C7 C18 C19 C20 -0.3(4) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C22 C20 C19 C18 179.6(2) . . . . ?
C17 O16 C13 C14 -179.9(2) . . . . ?
C17 O16 C13 C12 1.0(3) . . . . ?
C33 O32 C29 C30 -2.9(3) . . . . ?
C33 O32 C29 C28 176.6(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 3.119
_oxdiff_exptl_absorpt_empirical_full_min 0.414
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2027105'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H14 Cl2 O3 S'
_chemical_formula_sum            'C25 H14 Cl2 O3 S'
_chemical_formula_weight         465.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   24.412(2)
_cell_length_b                   11.9331(12)
_cell_length_c                   14.5838(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.041(8)
_cell_angle_gamma                90
_cell_volume                     4247.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1790
_cell_measurement_theta_min      2.4190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_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  0.0517
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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    -28.00  85.00   1.00   20.00    --   30.00  54.00 240.00  113
  2  ω     -1.00 114.00   1.00   20.00    --   30.00  54.00 120.00  115
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086740000
_diffrn_orient_matrix_UB_12      -0.0129679000
_diffrn_orient_matrix_UB_13      0.0454538000
_diffrn_orient_matrix_UB_21      0.0210785000
_diffrn_orient_matrix_UB_22      -0.0346066000
_diffrn_orient_matrix_UB_23      -0.0173109000
_diffrn_orient_matrix_UB_31      0.0180658000
_diffrn_orient_matrix_UB_32      0.0464988000
_diffrn_orient_matrix_UB_33      -0.0002065000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2084
_reflns_number_total             3740
_reflns_odcompleteness_completeness 89.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.98
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         0.480
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2836
_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:
 C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C)
;
_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 0.42765(6) 0.13692(12) 0.59270(11) 0.0587(5) Uani 1 1 d . . . . .
Cl02 Cl 0.23009(8) 0.76056(17) 0.66295(15) 0.0949(7) Uani 1 1 d . . . . .
Cl03 Cl 0.20959(7) 0.44318(16) 0.45082(18) 0.1124(10) Uani 1 1 d . . . . .
O004 O 0.52273(14) 0.4465(3) 0.6481(3) 0.0535(10) Uani 1 1 d . . . . .
O005 O 0.59686(14) 0.3460(3) 0.6770(3) 0.0634(11) Uani 1 1 d . . . . .
O006 O 0.49233(19) 0.6430(4) 0.5835(4) 0.0865(15) Uani 1 1 d . . . . .
C007 C 0.5314(2) 0.1335(4) 0.6412(4) 0.0493(14) Uani 1 1 d . . . . .
C008 C 0.4606(2) 0.2619(4) 0.6140(3) 0.0469(13) Uani 1 1 d . . . . .
C009 C 0.5149(2) 0.2477(4) 0.6382(4) 0.0496(13) Uani 1 1 d . . . . .
C00A C 0.5486(2) 0.3434(5) 0.6566(3) 0.0482(13) Uani 1 1 d . . . . .
C00B C 0.4359(2) 0.3700(4) 0.6024(4) 0.0477(13) Uani 1 1 d . . . . .
C00C C 0.4004(2) 0.6257(4) 0.6254(4) 0.0527(14) Uani 1 1 d . . . . .
C00D C 0.4685(2) 0.4601(4) 0.6219(3) 0.0480(13) Uani 1 1 d . . . . .
C00E C 0.3797(2) 0.3805(4) 0.5635(4) 0.0519(14) Uani 1 1 d . . . . .
C00F C 0.4869(2) 0.0612(5) 0.6195(4) 0.0598(15) Uani 1 1 d . . . . .
C00G C 0.5828(2) 0.0833(5) 0.6616(4) 0.0643(16) Uani 1 1 d . . . . .
H00G H 0.613345 0.128562 0.671851 0.077 Uiso 1 1 calc R . . . .
C00H C 0.4561(2) 0.5813(5) 0.6093(4) 0.0634(16) Uani 1 1 d . . . . .
C00I C 0.3349(2) 0.3390(5) 0.6064(5) 0.0653(17) Uani 1 1 d . . . . .
H00I H 0.339768 0.298190 0.660309 0.078 Uiso 1 1 calc R . . . .
C00J C 0.2957(2) 0.7092(5) 0.6509(5) 0.0687(18) Uani 1 1 d . . . . .
C00K C 0.3715(2) 0.4389(5) 0.4811(4) 0.0585(15) Uani 1 1 d . . . . .
H00K H 0.401661 0.464849 0.449249 0.070 Uiso 1 1 calc R . . . .
C00L C 0.3675(2) 0.5855(5) 0.6942(5) 0.0687(17) Uani 1 1 d . . . . .
H00L H 0.380529 0.529348 0.733038 0.082 Uiso 1 1 calc R . . . .
C00M C 0.5882(3) -0.0283(6) 0.6662(5) 0.078(2) Uani 1 1 d . . . . .
C00N C 0.3192(3) 0.4587(5) 0.4464(4) 0.0678(18) Uani 1 1 d . . . . .
H00N H 0.313934 0.499586 0.392703 0.081 Uiso 1 1 calc R . . . .
C00O C 0.3803(3) 0.7111(5) 0.5689(4) 0.0650(17) Uani 1 1 d . . . . .
H00O H 0.401930 0.740336 0.522876 0.078 Uiso 1 1 calc R . . . .
C00P C 0.4929(3) -0.0523(5) 0.6186(5) 0.0737(19) Uani 1 1 d . . . . .
H00P H 0.463343 -0.098084 0.602680 0.088 Uiso 1 1 calc R . . . .
C00Q C 0.2754(2) 0.4167(5) 0.4931(5) 0.076(2) Uani 1 1 d . . . . .
C00R C 0.2823(2) 0.3562(5) 0.5718(6) 0.080(2) Uani 1 1 d . . . . .
H00R H 0.252171 0.326856 0.601755 0.096 Uiso 1 1 calc R . . . .
C00S C 0.3279(3) 0.7522(5) 0.5818(5) 0.0704(18) Uani 1 1 d . . . . .
H00S H 0.314261 0.808857 0.543987 0.084 Uiso 1 1 calc R . . . .
C00T C 0.3159(3) 0.6274(6) 0.7057(5) 0.0760(19) Uani 1 1 d . . . . .
H00T H 0.294290 0.598993 0.752250 0.091 Uiso 1 1 calc R . . . .
C00U C 0.5432(3) -0.0990(6) 0.6414(4) 0.078(2) Uani 1 1 d . . . . .
H00U H 0.547663 -0.176401 0.640505 0.093 Uiso 1 1 calc R . . . .
C00V C 0.6427(3) -0.0823(8) 0.6925(6) 0.115(3) Uani 1 1 d . . . . .
H00A H 0.672088 -0.034267 0.674306 0.173 Uiso 1 1 calc GR . . . .
H00B H 0.645758 -0.153279 0.662097 0.173 Uiso 1 1 calc GR . . . .
H00C H 0.644518 -0.093314 0.757679 0.173 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
S001 C008 1.720(5) . ?
S001 C00F 1.745(6) . ?
Cl02 C00J 1.726(6) . ?
Cl03 C00Q 1.739(6) . ?
O004 C00A 1.387(6) . ?
O004 C00D 1.380(5) . ?
O005 C00A 1.210(6) . ?
O006 C00H 1.216(7) . ?
C007 C009 1.421(7) . ?
C007 C00F 1.418(8) . ?
C007 C00G 1.418(7) . ?
C008 C009 1.377(6) . ?
C008 C00B 1.433(7) . ?
C009 C00A 1.430(7) . ?
C00B C00D 1.366(7) . ?
C00B C00E 1.480(7) . ?
C00C C00H 1.483(8) . ?
C00C C00L 1.382(9) . ?
C00C C00O 1.394(8) . ?
C00D C00H 1.488(8) . ?
C00E C00I 1.362(8) . ?
C00E C00K 1.400(8) . ?
C00F C00P 1.362(9) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.340(9) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.387(7) . ?
C00J C00S 1.387(10) . ?
C00J C00T 1.350(8) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.384(8) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.369(8) . ?
C00M C00U 1.426(10) . ?
C00M C00V 1.521(9) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.374(10) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.386(9) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.384(9) . ?
C00Q C00R 1.364(10) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 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
C008 S001 C00F 91.5(3) . . ?
C00D O004 C00A 124.1(4) . . ?
C00F C007 C009 111.2(5) . . ?
C00F C007 C00G 117.4(5) . . ?
C00G C007 C009 131.3(5) . . ?
C009 C008 S001 112.6(4) . . ?
C009 C008 C00B 122.9(5) . . ?
C00B C008 S001 124.4(4) . . ?
C007 C009 C00A 126.8(5) . . ?
C008 C009 C007 113.3(5) . . ?
C008 C009 C00A 119.8(5) . . ?
O004 C00A C009 115.7(4) . . ?
O005 C00A O004 116.0(5) . . ?
O005 C00A C009 128.3(5) . . ?
C008 C00B C00E 120.4(5) . . ?
C00D C00B C008 116.2(4) . . ?
C00D C00B C00E 123.2(5) . . ?
C00L C00C C00H 122.5(5) . . ?
C00L C00C C00O 118.7(6) . . ?
C00O C00C C00H 118.8(6) . . ?
O004 C00D C00H 109.9(4) . . ?
C00B C00D O004 121.3(4) . . ?
C00B C00D C00H 128.5(5) . . ?
C00I C00E C00B 122.6(5) . . ?
C00I C00E C00K 118.2(5) . . ?
C00K C00E C00B 119.1(5) . . ?
C007 C00F S001 111.3(4) . . ?
C00P C00F S001 126.9(5) . . ?
C00P C00F C007 121.8(6) . . ?
C007 C00G H00G 119.5 . . ?
C00M C00G C007 121.0(6) . . ?
C00M C00G H00G 119.5 . . ?
O006 C00H C00C 120.5(5) . . ?
O006 C00H C00D 118.6(5) . . ?
C00C C00H C00D 120.9(5) . . ?
C00E C00I H00I 119.2 . . ?
C00E C00I C00R 121.6(6) . . ?
C00R C00I H00I 119.2 . . ?
C00S C00J Cl02 118.8(5) . . ?
C00T C00J Cl02 121.7(6) . . ?
C00T C00J C00S 119.5(6) . . ?
C00E C00K H00K 119.5 . . ?
C00N C00K C00E 120.9(6) . . ?
C00N C00K H00K 119.5 . . ?
C00C C00L H00L 119.6 . . ?
C00T C00L C00C 120.7(6) . . ?
C00T C00L H00L 119.6 . . ?
C00G C00M C00U 120.1(6) . . ?
C00G C00M C00V 121.2(7) . . ?
C00U C00M C00V 118.6(7) . . ?
C00K C00N H00N 120.7 . . ?
C00Q C00N C00K 118.6(6) . . ?
C00Q C00N H00N 120.7 . . ?
C00C C00O H00O 120.2 . . ?
C00S C00O C00C 119.6(7) . . ?
C00S C00O H00O 120.2 . . ?
C00F C00P H00P 120.3 . . ?
C00F C00P C00U 119.5(6) . . ?
C00U C00P H00P 120.3 . . ?
C00N C00Q Cl03 118.8(6) . . ?
C00R C00Q Cl03 119.6(6) . . ?
C00R C00Q C00N 121.7(6) . . ?
C00I C00R H00R 120.5 . . ?
C00Q C00R C00I 118.9(6) . . ?
C00Q C00R H00R 120.5 . . ?
C00J C00S H00S 119.9 . . ?
C00O C00S C00J 120.3(6) . . ?
C00O C00S H00S 119.9 . . ?
C00J C00T C00L 121.2(7) . . ?
C00J C00T H00T 119.4 . . ?
C00L C00T H00T 119.4 . . ?
C00M C00U H00U 120.0 . . ?
C00P C00U C00M 119.9(6) . . ?
C00P C00U H00U 120.0 . . ?
C00M C00V H00A 109.5 . . ?
C00M C00V H00B 109.5 . . ?
C00M C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?

_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 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 2027106'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H14 Cl2 O3 S'
_chemical_formula_sum            'C25 H14 Cl2 O3 S'
_chemical_formula_weight         465.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2168(14)
_cell_length_b                   16.0869(15)
_cell_length_c                   11.7492(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.206(11)
_cell_angle_gamma                90
_cell_volume                     2079.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6330
_cell_measurement_theta_min      3.1080
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  93.00   1.00   50.00    --   30.00  54.00  60.00   26
  2  ω    -74.00 108.00   1.00   50.00    --   30.00  54.00 -90.00  182
  3  ω     -9.00  16.00   1.00   50.00    --   30.00  54.00  60.00   25
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341349000
_diffrn_orient_matrix_UB_12      0.0365093000
_diffrn_orient_matrix_UB_13      0.0047246000
_diffrn_orient_matrix_UB_21      0.0547125000
_diffrn_orient_matrix_UB_22      0.0232045000
_diffrn_orient_matrix_UB_23      0.0145226000
_diffrn_orient_matrix_UB_31      -0.0023163000
_diffrn_orient_matrix_UB_32      0.0085066000
_diffrn_orient_matrix_UB_33      -0.0595610000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2578
_reflns_number_total             3661
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         0.636
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.134
_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)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1784
_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:
 C00A(H00A), C00H(H00H), C00I(H00I), C00K(H00K), C00O(H00O), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00Q(H00B,H00C,H00D)
;
_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 0.63389(9) 0.35280(5) 0.41588(7) 0.0438(3) Uani 1 1 d . . . . .
Cl02 Cl 0.17003(9) 0.36272(6) 0.88576(10) 0.0588(3) Uani 1 1 d . . . . .
Cl03 Cl 0.53360(11) 0.14342(7) 0.69615(10) 0.0672(4) Uani 1 1 d . . . . .
O004 O 0.5187(2) 0.42061(13) 0.69360(18) 0.0385(6) Uani 1 1 d . . . . .
O005 O 0.6726(2) 0.55659(15) 0.6831(2) 0.0502(7) Uani 1 1 d . . . . .
O006 O 0.2998(2) 0.26848(17) 0.7206(2) 0.0590(7) Uani 1 1 d . . . . .
C007 C 0.6627(3) 0.5021(2) 0.6081(3) 0.0362(8) Uani 1 1 d . . . . .
C008 C 0.5844(3) 0.43133(19) 0.6080(3) 0.0334(7) Uani 1 1 d . . . . .
C009 C 0.7322(3) 0.50361(19) 0.5134(3) 0.0349(7) Uani 1 1 d . . . . .
C00A C 0.8122(3) 0.5701(2) 0.5103(3) 0.0406(8) Uani 1 1 d . . . . .
H00A H 0.815343 0.612230 0.565079 0.049 Uiso 1 1 calc R . . . .
C00B C 0.5644(3) 0.36654(18) 0.5319(3) 0.0349(7) Uani 1 1 d . . . . .
C00C C 0.4794(3) 0.31142(19) 0.5709(3) 0.0365(7) Uani 1 1 d . . . . .
C00D C 0.4296(3) 0.2346(2) 0.5092(3) 0.0401(8) Uani 1 1 d . . . . .
C00E C 0.7263(3) 0.4415(2) 0.4287(3) 0.0368(8) Uani 1 1 d . . . . .
C00F C 0.8866(3) 0.5761(2) 0.4301(3) 0.0452(9) Uani 1 1 d . . . . .
C00G C 0.4116(3) 0.35101(19) 0.8744(3) 0.0404(8) Uani 1 1 d . . . . .
C00H C 0.8017(3) 0.4467(2) 0.3475(3) 0.0457(9) Uani 1 1 d . . . . .
H00H H 0.798716 0.405313 0.291825 0.055 Uiso 1 1 calc R . . . .
C00I C 0.3694(4) 0.2412(2) 0.3929(3) 0.0497(9) Uani 1 1 d . . . . .
H00I H 0.358647 0.293023 0.357199 0.060 Uiso 1 1 calc R . . . .
C00J C 0.4565(3) 0.34734(19) 0.6700(3) 0.0379(8) Uani 1 1 d . . . . .
C00K C 0.8802(3) 0.5124(2) 0.3489(3) 0.0495(9) Uani 1 1 d . . . . .
H00K H 0.930148 0.514318 0.294448 0.059 Uiso 1 1 calc R . . . .
C00L C 0.3796(3) 0.3192(2) 0.7531(3) 0.0410(8) Uani 1 1 d . . . . .
C00M C 0.3244(4) 0.3684(2) 0.9419(3) 0.0456(9) Uani 1 1 d . . . . .
C00N C 0.4461(3) 0.1568(2) 0.5588(3) 0.0448(9) Uani 1 1 d . . . . .
C00O C 0.3263(4) 0.1709(3) 0.3323(4) 0.0589(11) Uani 1 1 d . . . . .
H00O H 0.287699 0.175191 0.255014 0.071 Uiso 1 1 calc R . . . .
C00P C 0.5324(3) 0.3593(3) 0.9269(3) 0.0542(10) Uani 1 1 d . . . . .
H00P H 0.591735 0.348612 0.883425 0.065 Uiso 1 1 calc R . . . .
C00Q C 0.9719(4) 0.6485(2) 0.4281(4) 0.0625(11) Uani 1 1 d . . . . .
H00B H 0.932103 0.690264 0.375809 0.094 Uiso 1 1 calc GR . . . .
H00C H 1.043510 0.629673 0.402452 0.094 Uiso 1 1 calc GR . . . .
H00D H 0.994180 0.671462 0.504633 0.094 Uiso 1 1 calc GR . . . .
C00R C 0.3397(4) 0.0945(3) 0.3845(4) 0.0604(11) Uani 1 1 d . . . . .
H00R H 0.308247 0.047716 0.342662 0.072 Uiso 1 1 calc R . . . .
C00S C 0.3592(4) 0.3926(3) 1.0557(3) 0.0613(11) Uani 1 1 d . . . . .
H00S H 0.300366 0.404087 1.099397 0.074 Uiso 1 1 calc R . . . .
C00T C 0.3990(4) 0.0858(2) 0.4978(4) 0.0593(11) Uani 1 1 d . . . . .
H00T H 0.407423 0.033835 0.533101 0.071 Uiso 1 1 calc R . . . .
C00U C 0.5685(4) 0.3831(3) 1.0417(4) 0.0729(13) Uani 1 1 d . . . . .
H00U H 0.650492 0.387470 1.075273 0.087 Uiso 1 1 calc R . . . .
C00V C 0.4798(5) 0.4001(3) 1.1052(4) 0.0741(14) Uani 1 1 d . . . . .
H00V H 0.502183 0.416767 1.182170 0.089 Uiso 1 1 calc R . . . .


_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 1.711(3) . ?
S001 C00E 1.753(3) . ?
Cl02 C00M 1.732(4) . ?
Cl03 C00N 1.731(4) . ?
O004 C008 1.368(4) . ?
O004 C00J 1.370(4) . ?
O005 C007 1.232(4) . ?
O006 C00L 1.216(4) . ?
C007 C008 1.438(4) . ?
C007 C009 1.478(4) . ?
C008 C00B 1.363(4) . ?
C009 C00A 1.402(4) . ?
C009 C00E 1.403(4) . ?
C00A H00A 0.9300 . ?
C00A C00F 1.379(5) . ?
C00B C00C 1.440(4) . ?
C00C C00D 1.485(5) . ?
C00C C00J 1.368(4) . ?
C00D C00I 1.406(5) . ?
C00D C00N 1.378(5) . ?
C00E C00H 1.395(4) . ?
C00F C00K 1.391(5) . ?
C00F C00Q 1.510(5) . ?
C00G C00L 1.491(5) . ?
C00G C00M 1.401(5) . ?
C00G C00P 1.383(5) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.373(5) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.374(5) . ?
C00J C00L 1.493(4) . ?
C00K H00K 0.9300 . ?
C00M C00S 1.374(5) . ?
C00N C00T 1.396(5) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.368(6) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.385(6) . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00Q H00D 0.9600 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.375(6) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.370(6) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.382(6) . ?
C00V H00V 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
C00B S001 C00E 100.36(15) . . ?
C008 O004 C00J 106.6(2) . . ?
O005 C007 C008 122.3(3) . . ?
O005 C007 C009 122.6(3) . . ?
C008 C007 C009 115.1(3) . . ?
O004 C008 C007 121.0(3) . . ?
C00B C008 O004 110.0(3) . . ?
C00B C008 C007 129.0(3) . . ?
C00A C009 C007 117.8(3) . . ?
C00A C009 C00E 117.9(3) . . ?
C00E C009 C007 124.3(3) . . ?
C009 C00A H00A 118.4 . . ?
C00F C00A C009 123.1(3) . . ?
C00F C00A H00A 118.4 . . ?
C008 C00B S001 125.4(2) . . ?
C008 C00B C00C 107.3(3) . . ?
C00C C00B S001 127.3(2) . . ?
C00B C00C C00D 124.5(3) . . ?
C00J C00C C00B 104.8(3) . . ?
C00J C00C C00D 130.7(3) . . ?
C00I C00D C00C 118.4(3) . . ?
C00N C00D C00C 122.9(3) . . ?
C00N C00D C00I 118.7(3) . . ?
C009 C00E S001 125.9(2) . . ?
C00H C00E S001 114.7(3) . . ?
C00H C00E C009 119.4(3) . . ?
C00A C00F C00K 117.4(3) . . ?
C00A C00F C00Q 122.2(3) . . ?
C00K C00F C00Q 120.4(3) . . ?
C00M C00G C00L 123.0(3) . . ?
C00P C00G C00L 119.5(3) . . ?
C00P C00G C00M 117.3(3) . . ?
C00E C00H H00H 119.6 . . ?
C00K C00H C00E 120.7(3) . . ?
C00K C00H H00H 119.6 . . ?
C00D C00I H00I 120.2 . . ?
C00O C00I C00D 119.7(4) . . ?
C00O C00I H00I 120.2 . . ?
O004 C00J C00L 117.7(3) . . ?
C00C C00J O004 111.3(3) . . ?
C00C C00J C00L 131.0(3) . . ?
C00F C00K H00K 119.3 . . ?
C00H C00K C00F 121.5(3) . . ?
C00H C00K H00K 119.3 . . ?
O006 C00L C00G 123.8(3) . . ?
O006 C00L C00J 118.8(3) . . ?
C00G C00L C00J 117.3(3) . . ?
C00G C00M Cl02 122.0(3) . . ?
C00S C00M Cl02 117.3(3) . . ?
C00S C00M C00G 120.7(4) . . ?
C00D C00N Cl03 120.8(3) . . ?
C00D C00N C00T 121.3(4) . . ?
C00T C00N Cl03 117.8(3) . . ?
C00I C00O H00O 119.6 . . ?
C00R C00O C00I 120.7(4) . . ?
C00R C00O H00O 119.6 . . ?
C00G C00P H00P 118.8 . . ?
C00G C00P C00U 122.5(4) . . ?
C00U C00P H00P 118.8 . . ?
C00F C00Q H00B 109.5 . . ?
C00F C00Q H00C 109.5 . . ?
C00F C00Q H00D 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
H00C C00Q H00D 109.5 . . ?
C00O C00R H00R 119.5 . . ?
C00O C00R C00T 121.0(4) . . ?
C00T C00R H00R 119.5 . . ?
C00M C00S H00S 119.7 . . ?
C00V C00S C00M 120.5(4) . . ?
C00V C00S H00S 119.7 . . ?
C00N C00T H00T 120.7 . . ?
C00R C00T C00N 118.5(4) . . ?
C00R C00T H00T 120.7 . . ?
C00P C00U H00U 120.8 . . ?
C00V C00U C00P 118.4(4) . . ?
C00V C00U H00U 120.8 . . ?
C00S C00V C00U 120.6(4) . . ?
C00S C00V H00V 119.7 . . ?
C00U C00V H00V 119.7 . . ?

_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 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# 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_2-dengqimhyang
_database_code_depnum_ccdc_archive 'CCDC 2027107'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 O3 S'
_chemical_formula_sum            'C24 H14 O3 S'
_chemical_formula_weight         382.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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                   9.5944(2)
_cell_length_b                   19.6642(4)
_cell_length_c                   10.0633(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.728(2)
_cell_angle_gamma                90
_cell_volume                     1798.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.5210
_cell_measurement_theta_min      4.4900
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.030
_diffrn_reflns_theta_min         4.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     40.00  65.00   0.50    0.10    --   43.18  82.00  45.00   50
  2  ω    -93.00 -67.00   0.50    0.39    --  -90.25  82.00  45.00   52
  3  ω    -72.00  14.00   0.50    0.10    --  -43.18  82.00  45.00  172
  4  ω     79.00 175.00   0.50    0.39    --  109.88  82.00  45.00  192
  5  ω     97.00 122.00   0.50    0.39    --  109.88 125.00  90.00   50
  6  ω    140.00 166.00   0.50    0.39    --  109.88  61.00   0.00   52
  7  ω     88.00 135.00   0.50    0.39    --  109.88  61.00   0.00   94
  8  ω   -108.00 -33.00   0.50    0.10    --  -43.18 -57.00-180.00  150
  9  ω     37.00  63.00   0.50    0.39    --  109.88 -61.00  60.00   52
 10  ω     90.00 123.00   0.50    0.39    --  109.88 -61.00  60.00   66
 11  ω     92.00 139.00   0.50    0.39    --  109.88 -82.00 -76.00   94
 12  ω     63.00  89.00   0.50    0.39    --  109.88 -82.00 -76.00   52
 13  ω     37.00 112.00   0.50    0.39    --  109.88-125.00 -90.00  150
 14  ω     96.00 121.00   0.50    0.39    --  109.88-125.00-180.00   50
 15  ω     38.00  81.00   0.50    0.39    --  109.88-125.00-180.00   86
 16  ω     37.00 108.00   0.50    0.39    --  109.88 -94.00 -90.00  142
 17  ω     42.00  78.00   0.50    0.39    --  109.88 -94.00 120.00   72
 18  ω   -103.00 -13.00   0.50    0.10    --  -43.18 -82.00 -76.00  180
 19  ω   -145.00-120.00   0.50    0.39    --  -90.25 -94.00   0.00   50
 20  ω   -111.00 -80.00   0.50    0.39    --  -90.25 -94.00  30.00   62
 21  ω   -110.00 -85.00   0.50    0.39    --  -90.25 -94.00   0.00   50
 22  ω   -136.00-111.00   0.50    0.39    --  -90.25 -82.00 -76.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189900000
_diffrn_orient_matrix_UB_12      0.0658178000
_diffrn_orient_matrix_UB_13      -0.0753995000
_diffrn_orient_matrix_UB_21      0.1621823000
_diffrn_orient_matrix_UB_22      -0.0185211000
_diffrn_orient_matrix_UB_23      0.0232063000
_diffrn_orient_matrix_UB_31      -0.0457321000
_diffrn_orient_matrix_UB_32      -0.0382420000
_diffrn_orient_matrix_UB_33      -0.1410205000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3198
_reflns_number_total             3623
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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         1.117
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.053
_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)+(0.0588P)²+2.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O002, C00K
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O004, C00S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C00A, C00K
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O002 \\sim C00K: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04
4.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
;
_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
S01 S 0.34301(7) 0.84035(3) 0.42731(6) 0.03074(18) Uani 1 1 d . . . . .
O002 O 0.47589(18) 0.66711(8) 0.31058(17) 0.0273(4) Uani 1 1 d . U . . .
O003 O 0.7015(2) 0.71916(8) 0.11840(18) 0.0307(4) Uani 1 1 d . . . . .
O004 O 0.2614(2) 0.61257(9) 0.4034(2) 0.0405(5) Uani 1 1 d . U . . .
C005 C 0.5321(3) 0.77927(11) 0.2956(2) 0.0252(5) Uani 1 1 d . . . . .
C006 C 0.5613(3) 0.71337(11) 0.2698(2) 0.0257(5) Uani 1 1 d . . . . .
C007 C 0.7193(2) 0.61392(11) 0.2365(2) 0.0247(5) Uani 1 1 d . . . . .
C008 C 0.6639(3) 0.68439(12) 0.2017(2) 0.0253(5) Uani 1 1 d . . . . .
C009 C 0.6057(3) 0.84181(11) 0.2729(2) 0.0250(5) Uani 1 1 d . . . . .
C00A C 0.4188(3) 0.77524(12) 0.3605(2) 0.0261(5) Uani 1 1 d . U . . .
C00B C 0.7423(3) 0.58490(12) 0.3685(3) 0.0280(5) Uani 1 1 d . . . . .
H00B H 0.715548 0.608413 0.436759 0.034 Uiso 1 1 calc R . . . .
C00C C 0.7586(3) 0.57781(12) 0.1344(3) 0.0304(5) Uani 1 1 d . . . . .
H00C H 0.743112 0.596842 0.046200 0.037 Uiso 1 1 calc R . . . .
C00D C 0.7589(3) 0.84382(12) 0.3056(3) 0.0286(5) Uani 1 1 d . . . . .
H00D H 0.814188 0.804836 0.338220 0.034 Uiso 1 1 calc R . . . .
C00E C 0.5254(3) 0.90077(13) 0.2235(3) 0.0321(5) Uani 1 1 d . . . . .
H00E H 0.423519 0.900195 0.200661 0.039 Uiso 1 1 calc R . . . .
C00F C 0.1997(3) 0.72296(14) 0.4771(3) 0.0329(5) Uani 1 1 d . . . . .
C00G C 0.2225(3) 0.79339(15) 0.4919(3) 0.0327(6) Uani 1 1 d . . . . .
C00H C 0.1435(3) 0.83256(14) 0.5613(3) 0.0329(6) Uani 1 1 d . . . . .
H00H H 0.160204 0.879076 0.573439 0.040 Uiso 1 1 calc R . . . .
C00I C 0.0415(3) 0.80128(14) 0.6109(3) 0.0327(5) Uani 1 1 d . . . . .
H00I H -0.010122 0.826734 0.657465 0.039 Uiso 1 1 calc R . . . .
C00J C 0.7480(3) 0.96192(14) 0.2415(3) 0.0364(6) Uani 1 1 d . . . . .
H00J H 0.795531 1.001902 0.231600 0.044 Uiso 1 1 calc R . . . .
C00K C 0.3891(3) 0.70689(13) 0.3648(3) 0.0330(5) Uani 1 1 d . U . . .
C00L C 0.8054(3) 0.52072(13) 0.3973(3) 0.0331(5) Uani 1 1 d . . . . .
H00L H 0.821227 0.501234 0.485140 0.040 Uiso 1 1 calc R . . . .
C00M C 0.8285(3) 0.90331(13) 0.2899(3) 0.0324(5) Uani 1 1 d . . . . .
H00M H 0.930349 0.904040 0.311886 0.039 Uiso 1 1 calc R . . . .
C00N C 0.8204(3) 0.51402(13) 0.1640(3) 0.0363(6) Uani 1 1 d . . . . .
H00N H 0.845733 0.489980 0.095566 0.044 Uiso 1 1 calc R . . . .
C00O C 0.0936(3) 0.69328(15) 0.5261(3) 0.0372(6) Uani 1 1 d . . . . .
H00O H 0.075539 0.646842 0.514314 0.045 Uiso 1 1 calc R . . . .
C00P C 0.8449(3) 0.48572(13) 0.2952(3) 0.0360(6) Uani 1 1 d . . . . .
H00P H 0.888012 0.442968 0.315138 0.043 Uiso 1 1 calc R . . . .
C00Q C 0.5963(3) 0.96052(14) 0.2080(3) 0.0389(6) Uani 1 1 d . . . . .
H00Q H 0.541632 0.999638 0.175137 0.047 Uiso 1 1 calc R . . . .
C00R C 0.0154(3) 0.73175(15) 0.5916(3) 0.0362(6) Uani 1 1 d . . . . .
H00R H -0.055487 0.711226 0.623172 0.043 Uiso 1 1 calc R . . . .
C00S C 0.2805(3) 0.67464(13) 0.4135(3) 0.0333(5) Uani 1 1 d . 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
S01 C00A 1.713(2) . ?
S01 C00G 1.760(3) . ?
O002 C006 1.372(3) . ?
O002 C00K 1.377(3) . ?
O003 C008 1.222(3) . ?
O004 C00S 1.233(3) . ?
C005 C006 1.368(3) . ?
C005 C009 1.473(3) . ?
C005 C00A 1.438(3) . ?
C006 C008 1.482(3) . ?
C007 C008 1.485(3) . ?
C007 C00B 1.397(3) . ?
C007 C00C 1.397(3) . ?
C009 C00D 1.399(3) . ?
C009 C00E 1.392(3) . ?
C00A C00K 1.377(3) . ?
C00B C00L 1.389(3) . ?
C00C C00N 1.378(4) . ?
C00D C00M 1.381(3) . ?
C00E C00Q 1.391(4) . ?
C00F C00G 1.403(4) . ?
C00F C00O 1.393(4) . ?
C00F C00S 1.494(4) . ?
C00G C00H 1.412(4) . ?
C00H C00I 1.378(4) . ?
C00I C00R 1.392(4) . ?
C00J C00M 1.386(4) . ?
C00J C00Q 1.385(4) . ?
C00K C00S 1.433(4) . ?
C00L C00P 1.386(4) . ?
C00N C00P 1.381(4) . ?
C00O C00R 1.374(4) . ?

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
C00A S01 C00G 99.49(12) . . ?
C006 O002 C00K 103.73(18) . . ?
C006 C005 C009 128.6(2) . . ?
C006 C005 C00A 105.4(2) . . ?
C00A C005 C009 125.9(2) . . ?
O002 C006 C008 115.62(19) . . ?
C005 C006 O002 113.1(2) . . ?
C005 C006 C008 131.2(2) . . ?
C00B C007 C008 122.7(2) . . ?
C00C C007 C008 117.5(2) . . ?
C00C C007 C00B 119.6(2) . . ?
O003 C008 C006 119.2(2) . . ?
O003 C008 C007 121.4(2) . . ?
C006 C008 C007 119.4(2) . . ?
C00D C009 C005 120.5(2) . . ?
C00E C009 C005 120.8(2) . . ?
C00E C009 C00D 118.6(2) . . ?
C005 C00A S01 127.93(18) . . ?
C00K C00A S01 126.77(19) . . ?
C00K C00A C005 105.2(2) . . ?
C00L C00B C007 119.7(2) . . ?
C00N C00C C007 120.2(2) . . ?
C00M C00D C009 120.4(2) . . ?
C00Q C00E C009 120.6(2) . . ?
C00G C00F C00S 126.1(2) . . ?
C00O C00F C00G 118.9(2) . . ?
C00O C00F C00S 115.1(2) . . ?
C00F C00G S01 125.3(2) . . ?
C00F C00G C00H 120.1(2) . . ?
C00H C00G S01 114.7(2) . . ?
C00I C00H C00G 119.5(3) . . ?
C00H C00I C00R 120.3(2) . . ?
C00Q C00J C00M 119.5(2) . . ?
O002 C00K C00A 112.6(2) . . ?
O002 C00K C00S 118.8(2) . . ?
C00A C00K C00S 128.5(2) . . ?
C00P C00L C00B 120.0(2) . . ?
C00D C00M C00J 120.6(2) . . ?
C00C C00N C00P 120.2(2) . . ?
C00R C00O C00F 120.9(3) . . ?
C00N C00P C00L 120.3(2) . . ?
C00J C00Q C00E 120.2(2) . . ?
C00O C00R C00I 120.4(3) . . ?
O004 C00S C00F 125.5(2) . . ?
O004 C00S C00K 121.0(2) . . ?
C00K C00S C00F 113.5(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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.780
