# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171026_s3_yq
_audit_block_doi                 10.5517/ccdc.csd.cc1z3s3z
_database_code_depnum_ccdc_archive 'CCDC 1820881'
loop_
_audit_author_name
_audit_author_address
'Daibing Luo' 'Sichuan University'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H24 S'
_chemical_formula_sum            'C32 H24 S'
_chemical_formula_weight         440.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9419(11)
_cell_length_b                   17.6599(17)
_cell_length_c                   18.1494(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4789.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7570
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13409
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   24.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   10.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -99.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   38.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -19.0000 -120.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0282531000
_diffrn_orient_matrix_UB_12      0.0322204000
_diffrn_orient_matrix_UB_13      -0.0014089000
_diffrn_orient_matrix_UB_21      -0.0361273000
_diffrn_orient_matrix_UB_22      -0.0231848000
_diffrn_orient_matrix_UB_23      -0.0116461000
_diffrn_orient_matrix_UB_31      -0.0123306000
_diffrn_orient_matrix_UB_32      -0.0059841000
_diffrn_orient_matrix_UB_33      0.0372823000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2136
_reflns_number_total             4881
_reflns_odcompleteness_completeness 99.52
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      0.955
_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)+(0.1023P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.48985(8) 0.82964(6) 0.40618(7) 0.0723(4) Uani 1 1 d . . . . .
C1 C 0.2016(2) 0.75107(18) 0.3758(2) 0.0447(8) Uani 1 1 d . . . . .
C2 C 0.2657(3) 0.7376(2) 0.3219(2) 0.0514(9) Uani 1 1 d . . . . .
H2 H 0.2502 0.7106 0.2799 0.062 Uiso 1 1 calc R . . . .
C3 C 0.3518(3) 0.7637(2) 0.3300(2) 0.0584(10) Uani 1 1 d . . . . .
H3 H 0.3931 0.7557 0.2925 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3779(3) 0.8015(2) 0.3931(2) 0.0524(9) Uani 1 1 d . . . . .
C5 C 0.3139(3) 0.81827(19) 0.4455(2) 0.0536(10) Uani 1 1 d . . . . .
H5 H 0.3297 0.8459 0.4871 0.064 Uiso 1 1 calc R . . . .
C6 C 0.2265(2) 0.79425(19) 0.4366(2) 0.0501(9) Uani 1 1 d . . . . .
H6 H 0.1837 0.8071 0.4717 0.060 Uiso 1 1 calc R . . . .
C7 C 0.1091(2) 0.7183(2) 0.36815(18) 0.0450(8) Uani 1 1 d . . . . .
C8 C 0.0984(2) 0.6431(2) 0.37065(19) 0.0479(9) Uani 1 1 d . . . . .
C9 C 0.0357(2) 0.77377(19) 0.35745(19) 0.0480(9) Uani 1 1 d . . . . .
C10 C -0.0451(3) 0.7674(2) 0.3950(2) 0.0586(10) Uani 1 1 d . . . . .
H10 H -0.0537 0.7270 0.4271 0.070 Uiso 1 1 calc R . . . .
C11 C -0.1122(3) 0.8193(3) 0.3856(3) 0.0740(13) Uani 1 1 d . . . . .
H11 H -0.1660 0.8137 0.4109 0.089 Uiso 1 1 calc R . . . .
C12 C -0.1002(3) 0.8801(3) 0.3386(3) 0.0828(15) Uani 1 1 d . . . . .
H12 H -0.1457 0.9153 0.3320 0.099 Uiso 1 1 calc R . . . .
C13 C -0.0214(3) 0.8880(2) 0.3022(3) 0.0760(13) Uani 1 1 d . . . . .
H13 H -0.0129 0.9290 0.2707 0.091 Uiso 1 1 calc R . . . .
C14 C 0.0463(3) 0.8358(2) 0.3116(2) 0.0601(10) Uani 1 1 d . . . . .
H14 H 0.1000 0.8423 0.2866 0.072 Uiso 1 1 calc R . . . .
C15 C 0.0113(2) 0.60530(19) 0.3525(2) 0.0489(9) Uani 1 1 d . . . . .
C16 C -0.0271(3) 0.6137(2) 0.2829(2) 0.0590(10) Uani 1 1 d . . . . .
H16 H -0.0006 0.6457 0.2486 0.071 Uiso 1 1 calc R . . . .
C17 C -0.1041(3) 0.5749(2) 0.2645(3) 0.0691(12) Uani 1 1 d . . . . .
H17 H -0.1281 0.5803 0.2176 0.083 Uiso 1 1 calc R . . . .
C18 C -0.1450(3) 0.5292(3) 0.3137(3) 0.0761(13) Uani 1 1 d . . . . .
H18 H -0.1973 0.5038 0.3008 0.091 Uiso 1 1 calc R . . . .
C19 C -0.1090(3) 0.5203(3) 0.3831(3) 0.0789(14) Uani 1 1 d . . . . .
H19 H -0.1374 0.4894 0.4173 0.095 Uiso 1 1 calc R . . . .
C20 C -0.0303(3) 0.5575(2) 0.4019(2) 0.0636(11) Uani 1 1 d . . . . .
H20 H -0.0053 0.5500 0.4483 0.076 Uiso 1 1 calc R . . . .
C21 C 0.1721(3) 0.58875(19) 0.3888(2) 0.0504(9) Uani 1 1 d . . . . .
C22 C 0.1849(3) 0.5252(2) 0.3453(2) 0.0580(10) Uani 1 1 d . . . . .
H22 H 0.1469 0.5162 0.3057 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2532(3) 0.4754(2) 0.3600(3) 0.0685(12) Uani 1 1 d . . . . .
H23 H 0.2612 0.4333 0.3299 0.082 Uiso 1 1 calc R . . . .
C24 C 0.3100(3) 0.4868(3) 0.4185(3) 0.0729(13) Uani 1 1 d . . . . .
H24 H 0.3565 0.4532 0.4279 0.087 Uiso 1 1 calc R . . . .
C25 C 0.2967(3) 0.5485(2) 0.4627(3) 0.0721(13) Uani 1 1 d . . . . .
H25 H 0.3347 0.5567 0.5025 0.087 Uiso 1 1 calc R . . . .
C26 C 0.2280(3) 0.5989(2) 0.4495(2) 0.0630(11) Uani 1 1 d . . . . .
H26 H 0.2190 0.6397 0.4811 0.076 Uiso 1 1 calc R . . . .
C27 C 0.5470(3) 0.7418(2) 0.3990(2) 0.0600(11) Uani 1 1 d . . . . .
C28 C 0.5093(3) 0.6736(3) 0.4199(2) 0.0671(12) Uani 1 1 d . . . . .
H28 H 0.4509 0.6723 0.4375 0.080 Uiso 1 1 calc R . . . .
C29 C 0.5578(3) 0.6078(3) 0.4148(2) 0.0771(13) Uani 1 1 d . . . . .
H29 H 0.5313 0.5622 0.4281 0.092 Uiso 1 1 calc R . . . .
C30 C 0.6461(4) 0.6082(3) 0.3899(3) 0.0851(15) Uani 1 1 d . . . . .
H30 H 0.6788 0.5635 0.3869 0.102 Uiso 1 1 calc R . . . .
C31 C 0.6833(3) 0.6752(4) 0.3700(2) 0.0824(15) Uani 1 1 d . . . . .
H31 H 0.7425 0.6761 0.3543 0.099 Uiso 1 1 calc R . . . .
C32 C 0.6354(3) 0.7425(3) 0.3724(2) 0.0740(13) Uani 1 1 d . . . . .
H32 H 0.6615 0.7875 0.3566 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
S1 C4 1.762(4) . ?
S1 C27 1.776(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.392(5) . ?
C1 C7 1.504(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(5) . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.337(5) . ?
C7 C9 1.484(5) . ?
C8 C15 1.500(5) . ?
C8 C21 1.497(5) . ?
C9 C10 1.390(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(5) . ?
C15 C20 1.380(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C26 1.394(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(6) . ?
C27 C32 1.407(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.356(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(6) . ?
C32 H32 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
C4 S1 C27 101.57(19) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 C7 120.2(3) . . ?
C6 C1 C7 122.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 S1 121.0(3) . . ?
C5 C4 S1 120.3(3) . . ?
C5 C4 C3 118.6(4) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 119.3(3) . . ?
C8 C7 C9 124.8(3) . . ?
C9 C7 C1 115.9(3) . . ?
C7 C8 C15 122.6(3) . . ?
C7 C8 C21 123.8(3) . . ?
C21 C8 C15 113.6(3) . . ?
C10 C9 C7 121.6(3) . . ?
C14 C9 C7 121.1(3) . . ?
C14 C9 C10 117.2(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.3(4) . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C8 120.6(3) . . ?
C20 C15 C8 121.3(3) . . ?
C20 C15 C16 118.0(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.7(4) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C8 119.7(3) . . ?
C22 C21 C26 118.1(4) . . ?
C26 C21 C8 122.1(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 S1 123.0(3) . . ?
C28 C27 C32 119.0(4) . . ?
C32 C27 S1 118.0(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(5) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.9(5) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.1(5) . . ?
C31 C32 H32 120.4 . . ?

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 C4 C5 C6 -178.0(3) . . . . ?
S1 C27 C28 C29 -178.3(3) . . . . ?
S1 C27 C32 C31 176.5(3) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C1 C7 C8 C15 -170.7(3) . . . . ?
C1 C7 C8 C21 6.9(5) . . . . ?
C1 C7 C9 C10 -136.3(4) . . . . ?
C1 C7 C9 C14 41.2(5) . . . . ?
C2 C1 C6 C5 -4.5(5) . . . . ?
C2 C1 C7 C8 65.8(4) . . . . ?
C2 C1 C7 C9 -113.6(4) . . . . ?
C2 C3 C4 S1 175.9(3) . . . . ?
C2 C3 C4 C5 -5.3(6) . . . . ?
C3 C4 C5 C6 3.3(6) . . . . ?
C4 S1 C27 C28 -30.8(4) . . . . ?
C4 S1 C27 C32 150.7(3) . . . . ?
C4 C5 C6 C1 1.7(5) . . . . ?
C6 C1 C2 C3 2.5(5) . . . . ?
C6 C1 C7 C8 -113.0(4) . . . . ?
C6 C1 C7 C9 67.5(4) . . . . ?
C7 C1 C2 C3 -176.4(3) . . . . ?
C7 C1 C6 C5 174.4(3) . . . . ?
C7 C8 C15 C16 60.2(5) . . . . ?
C7 C8 C15 C20 -124.1(4) . . . . ?
C7 C8 C21 C22 -133.0(4) . . . . ?
C7 C8 C21 C26 48.3(5) . . . . ?
C7 C9 C10 C11 179.1(4) . . . . ?
C7 C9 C14 C13 -179.1(4) . . . . ?
C8 C7 C9 C10 44.3(5) . . . . ?
C8 C7 C9 C14 -138.2(4) . . . . ?
C8 C15 C16 C17 175.7(3) . . . . ?
C8 C15 C20 C19 -177.2(4) . . . . ?
C8 C21 C22 C23 178.6(3) . . . . ?
C8 C21 C26 C25 -178.0(4) . . . . ?
C9 C7 C8 C15 8.6(5) . . . . ?
C9 C7 C8 C21 -173.8(3) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C9 C14 C13 -1.5(6) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C9 0.6(7) . . . . ?
C14 C9 C10 C11 1.5(6) . . . . ?
C15 C8 C21 C22 44.9(5) . . . . ?
C15 C8 C21 C26 -133.9(4) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C15 2.0(7) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
C21 C8 C15 C16 -117.7(4) . . . . ?
C21 C8 C15 C20 58.1(5) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C21 C26 C25 3.2(6) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 -2.0(6) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C27 S1 C4 C3 -57.5(4) . . . . ?
C27 S1 C4 C5 123.7(3) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C28 C27 C32 C31 -2.0(6) . . . . ?
C28 C29 C30 C31 -0.6(7) . . . . ?
C29 C30 C31 C32 -1.3(7) . . . . ?
C30 C31 C32 C27 2.6(7) . . . . ?
C32 C27 C28 C29 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_171026_s2_yq
_audit_block_doi                 10.5517/ccdc.csd.cc1z3s51
_database_code_depnum_ccdc_archive 'CCDC 1820883'
loop_
_audit_author_name
_audit_author_address
'Daibing Luo' 'Sichuan University'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H24 O2 S'
_chemical_formula_sum            'C32 H24 O2 S'
_chemical_formula_weight         472.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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           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                   13.7068(13)
_cell_length_b                   16.8217(15)
_cell_length_c                   11.5705(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.319(10)
_cell_angle_gamma                90
_cell_volume                     2573.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4610
_cell_measurement_theta_min      3.3090
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00    0.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   84.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   18.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   20.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -57.0000  150.0000 67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0531601000
_diffrn_orient_matrix_UB_12      -0.0051923000
_diffrn_orient_matrix_UB_13      -0.0197073000
_diffrn_orient_matrix_UB_21      -0.0064155000
_diffrn_orient_matrix_UB_22      0.0417761000
_diffrn_orient_matrix_UB_23      -0.0062464000
_diffrn_orient_matrix_UB_31      0.0030854000
_diffrn_orient_matrix_UB_32      -0.0026133000
_diffrn_orient_matrix_UB_33      -0.0601224000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4591
_reflns_number_total             7293
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      0.915
_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)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5613(8)
 0.4387(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.96556(4) 0.93680(4) 0.69968(6) 0.05208(19) Uani 1 1 d . . . . .
O1 O 1.02937(11) 0.94129(10) 0.61925(14) 0.0658(5) Uani 1 1 d . . . . .
O2 O 0.99758(12) 0.88964(10) 0.80636(14) 0.0709(5) Uani 1 1 d . . . . .
C1 C 0.66556(14) 0.83502(12) 0.48563(18) 0.0355(5) Uani 1 1 d . . . . .
C2 C 0.71954(16) 0.88682(13) 0.43271(19) 0.0455(6) Uani 1 1 d . . . . .
H2 H 0.6940 0.9003 0.3524 0.055 Uiso 1 1 calc R . . . .
C3 C 0.81028(16) 0.91868(14) 0.49672(19) 0.0473(6) Uani 1 1 d . . . . .
H3 H 0.8468 0.9519 0.4593 0.057 Uiso 1 1 calc R . . . .
C4 C 0.84652(15) 0.90097(13) 0.61695(19) 0.0398(5) Uani 1 1 d . . . . .
C5 C 0.79184(16) 0.85279(14) 0.67254(18) 0.0455(6) Uani 1 1 d . . . . .
H5 H 0.8155 0.8423 0.7541 0.055 Uiso 1 1 calc R . . . .
C6 C 0.70161(15) 0.81993(13) 0.60733(18) 0.0414(6) Uani 1 1 d . . . . .
H6 H 0.6648 0.7874 0.6454 0.050 Uiso 1 1 calc R . . . .
C7 C 0.57047(14) 0.79735(13) 0.41070(17) 0.0347(5) Uani 1 1 d . . . . .
C8 C 0.55543(14) 0.71797(13) 0.40550(16) 0.0348(5) Uani 1 1 d . . . . .
C9 C 0.49324(14) 0.85443(13) 0.34302(18) 0.0356(5) Uani 1 1 d . . . . .
C10 C 0.45817(17) 0.91438(14) 0.4026(2) 0.0493(6) Uani 1 1 d . . . . .
H10 H 0.4846 0.9197 0.4850 0.059 Uiso 1 1 calc R . . . .
C11 C 0.38459(17) 0.96675(15) 0.3425(2) 0.0573(7) Uani 1 1 d . . . . .
H11 H 0.3609 1.0061 0.3847 0.069 Uiso 1 1 calc R . . . .
C12 C 0.34659(17) 0.96096(14) 0.2215(2) 0.0523(7) Uani 1 1 d . . . . .
H12 H 0.2976 0.9966 0.1808 0.063 Uiso 1 1 calc R . . . .
C13 C 0.38094(18) 0.90255(15) 0.1604(2) 0.0556(7) Uani 1 1 d . . . . .
H13 H 0.3552 0.8985 0.0778 0.067 Uiso 1 1 calc R . . . .
C14 C 0.45372(17) 0.84936(14) 0.22057(19) 0.0464(6) Uani 1 1 d . . . . .
H14 H 0.4763 0.8097 0.1779 0.056 Uiso 1 1 calc R . . . .
C15 C 0.45629(14) 0.68428(12) 0.33775(18) 0.0361(5) Uani 1 1 d . . . . .
C16 C 0.36775(16) 0.70369(14) 0.3664(2) 0.0508(6) Uani 1 1 d . . . . .
H16 H 0.3695 0.7380 0.4299 0.061 Uiso 1 1 calc R . . . .
C17 C 0.27638(17) 0.67256(16) 0.3012(3) 0.0636(8) Uani 1 1 d . . . . .
H17 H 0.2174 0.6847 0.3227 0.076 Uiso 1 1 calc R . . . .
C18 C 0.2722(2) 0.62408(18) 0.2054(3) 0.0749(9) Uani 1 1 d . . . . .
H18 H 0.2102 0.6053 0.1598 0.090 Uiso 1 1 calc R . . . .
C19 C 0.3588(2) 0.60320(17) 0.1764(2) 0.0715(8) Uani 1 1 d . . . . .
H19 H 0.3561 0.5696 0.1119 0.086 Uiso 1 1 calc R . . . .
C20 C 0.45109(18) 0.63231(15) 0.2438(2) 0.0542(7) Uani 1 1 d . . . . .
H20 H 0.5103 0.6166 0.2254 0.065 Uiso 1 1 calc R . . . .
C21 C 0.63318(15) 0.65875(13) 0.46564(17) 0.0365(5) Uani 1 1 d . . . . .
C22 C 0.73420(16) 0.66553(14) 0.4669(2) 0.0488(6) Uani 1 1 d . . . . .
H22 H 0.7553 0.7072 0.4266 0.059 Uiso 1 1 calc R . . . .
C23 C 0.80377(18) 0.61030(17) 0.5281(3) 0.0678(8) Uani 1 1 d . . . . .
H23 H 0.8715 0.6153 0.5287 0.081 Uiso 1 1 calc R . . . .
C24 C 0.7740(2) 0.54838(17) 0.5878(3) 0.0741(9) Uani 1 1 d . . . . .
H24 H 0.8215 0.5122 0.6301 0.089 Uiso 1 1 calc R . . . .
C25 C 0.6747(2) 0.53995(14) 0.5850(2) 0.0614(7) Uani 1 1 d . . . . .
H25 H 0.6540 0.4976 0.6245 0.074 Uiso 1 1 calc R . . . .
C26 C 0.60489(17) 0.59416(14) 0.52338(19) 0.0473(6) Uani 1 1 d . . . . .
H26 H 0.5370 0.5872 0.5205 0.057 Uiso 1 1 calc R . . . .
C27 C 0.94580(15) 1.03450(15) 0.7429(2) 0.0473(6) Uani 1 1 d . . . . .
C28 C 0.9573(2) 1.09723(19) 0.6724(3) 0.0765(8) Uani 1 1 d . . . . .
H28 H 0.9721 1.0883 0.5995 0.092 Uiso 1 1 calc R . . . .
C29 C 0.9468(3) 1.1743(2) 0.7102(3) 0.1000(11) Uani 1 1 d . . . . .
H29 H 0.9551 1.2174 0.6632 0.120 Uiso 1 1 calc R . . . .
C30 C 0.9243(2) 1.1861(2) 0.8168(3) 0.0989(11) Uani 1 1 d . . . . .
H30 H 0.9177 1.2378 0.8422 0.119 Uiso 1 1 calc R . . . .
C31 C 0.9112(2) 1.1242(2) 0.8869(3) 0.0812(9) Uani 1 1 d . . . . .
H31 H 0.8949 1.1336 0.9588 0.097 Uiso 1 1 calc R . . . .
C32 C 0.92241(17) 1.04694(18) 0.8505(2) 0.0643(8) Uani 1 1 d . . . . .
H32 H 0.9143 1.0041 0.8979 0.077 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
S1 O1 1.4376(16) . ?
S1 O2 1.4350(16) . ?
S1 C4 1.765(2) . ?
S1 C27 1.759(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.387(3) . ?
C1 C7 1.502(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.350(3) . ?
C7 C9 1.489(3) . ?
C8 C15 1.490(3) . ?
C8 C21 1.490(3) . ?
C9 C10 1.378(3) . ?
C9 C14 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(3) . ?
C15 C20 1.382(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(3) . ?
C21 C26 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(3) . ?
C27 C32 1.382(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 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
O1 S1 C4 107.47(10) . . ?
O1 S1 C27 107.48(12) . . ?
O2 S1 O1 119.05(10) . . ?
O2 S1 C4 107.85(11) . . ?
O2 S1 C27 107.89(11) . . ?
C27 S1 C4 106.46(10) . . ?
C2 C1 C6 118.36(19) . . ?
C2 C1 C7 119.57(18) . . ?
C6 C1 C7 122.1(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 S1 120.51(18) . . ?
C5 C4 S1 119.21(16) . . ?
C5 C4 C3 120.24(19) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 122.83(18) . . ?
C8 C7 C9 122.37(18) . . ?
C9 C7 C1 114.80(18) . . ?
C7 C8 C15 120.47(18) . . ?
C7 C8 C21 123.95(18) . . ?
C15 C8 C21 115.58(18) . . ?
C10 C9 C7 120.15(18) . . ?
C10 C9 C14 117.7(2) . . ?
C14 C9 C7 122.1(2) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.8(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 121.5(2) . . ?
C16 C15 C20 118.2(2) . . ?
C20 C15 C8 120.31(19) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.0(2) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C8 122.6(2) . . ?
C26 C21 C8 119.57(19) . . ?
C26 C21 C22 117.8(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 S1 120.0(2) . . ?
C28 C27 C32 120.7(3) . . ?
C32 C27 S1 119.2(2) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 119.1(3) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?

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 C4 C5 C6 -175.75(17) . . . . ?
S1 C27 C28 C29 -176.6(2) . . . . ?
S1 C27 C32 C31 177.19(19) . . . . ?
O1 S1 C4 C3 -31.9(2) . . . . ?
O1 S1 C4 C5 145.73(18) . . . . ?
O1 S1 C27 C28 22.6(2) . . . . ?
O1 S1 C27 C32 -155.02(17) . . . . ?
O2 S1 C4 C3 -161.43(18) . . . . ?
O2 S1 C4 C5 16.2(2) . . . . ?
O2 S1 C27 C28 152.11(19) . . . . ?
O2 S1 C27 C32 -25.5(2) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C1 C7 C8 C15 174.87(18) . . . . ?
C1 C7 C8 C21 -4.5(3) . . . . ?
C1 C7 C9 C10 -55.5(3) . . . . ?
C1 C7 C9 C14 125.0(2) . . . . ?
C2 C1 C6 C5 -3.2(3) . . . . ?
C2 C1 C7 C8 125.8(2) . . . . ?
C2 C1 C7 C9 -54.7(2) . . . . ?
C2 C3 C4 S1 176.79(17) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C4 S1 C27 C28 -92.3(2) . . . . ?
C4 S1 C27 C32 90.07(18) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C6 C1 C2 C3 4.3(3) . . . . ?
C6 C1 C7 C8 -54.4(3) . . . . ?
C6 C1 C7 C9 125.1(2) . . . . ?
C7 C1 C2 C3 -175.9(2) . . . . ?
C7 C1 C6 C5 177.05(19) . . . . ?
C7 C8 C15 C16 -59.2(3) . . . . ?
C7 C8 C15 C20 120.7(2) . . . . ?
C7 C8 C21 C22 -41.5(3) . . . . ?
C7 C8 C21 C26 138.3(2) . . . . ?
C7 C9 C10 C11 -178.2(2) . . . . ?
C7 C9 C14 C13 179.0(2) . . . . ?
C8 C7 C9 C10 124.0(2) . . . . ?
C8 C7 C9 C14 -55.4(3) . . . . ?
C8 C15 C16 C17 179.1(2) . . . . ?
C8 C15 C20 C19 -177.1(2) . . . . ?
C8 C21 C22 C23 177.5(2) . . . . ?
C8 C21 C26 C25 -176.89(19) . . . . ?
C9 C7 C8 C15 -4.6(3) . . . . ?
C9 C7 C8 C21 176.00(18) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C14 C9 C10 C11 1.2(3) . . . . ?
C15 C8 C21 C22 139.1(2) . . . . ?
C15 C8 C21 C26 -41.1(3) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C15 C20 C19 2.9(3) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C15 -2.0(4) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
C21 C8 C15 C16 120.2(2) . . . . ?
C21 C8 C15 C20 -59.8(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C21 C26 C25 2.9(3) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C21 -1.4(3) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
C27 S1 C4 C3 83.0(2) . . . . ?
C27 S1 C4 C5 -99.3(2) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C27 C32 C31 -0.4(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 1.0(5) . . . . ?
C30 C31 C32 C27 -0.6(4) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5613(8)
2 0.4387(8)

####################################################################### 
# 
# 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_171106_s3_yq
_audit_block_doi                 10.5517/ccdc.csd.cc1z3s40
_database_code_depnum_ccdc_archive 'CCDC 1820882'
loop_
_audit_author_name
_audit_author_address
'Daibing Luo' 'Sichuan University'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H24 O2 S'
_chemical_formula_sum            'C32 H24 O2 S'
_chemical_formula_weight         472.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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           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                   12.8357(4)
_cell_length_b                   8.1876(3)
_cell_length_c                   24.0614(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.159(3)
_cell_angle_gamma                90
_cell_volume                     2522.03(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0860
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00  -10.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   26.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -113.0000   47.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -74.00  -35.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -81.00  -51.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   51.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   57.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -56.00   12.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  113.0000  139.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0508976000
_diffrn_orient_matrix_UB_12      0.0325250000
_diffrn_orient_matrix_UB_13      -0.0017041000
_diffrn_orient_matrix_UB_21      0.0105282000
_diffrn_orient_matrix_UB_22      -0.0119133000
_diffrn_orient_matrix_UB_23      0.0290649000
_diffrn_orient_matrix_UB_31      0.0192235000
_diffrn_orient_matrix_UB_32      -0.0794009000
_diffrn_orient_matrix_UB_33      -0.0050876000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3813
_reflns_number_total             5141
_reflns_odcompleteness_completeness 99.80
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.022
_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)+(0.0454P)²+0.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.05809(4) 0.74687(6) 0.63960(2) 0.04223(15) Uani 1 1 d . . . . .
O1 O 0.09392(12) 0.64315(18) 0.68504(5) 0.0580(4) Uani 1 1 d . . . . .
O2 O -0.05141(10) 0.76061(18) 0.62404(6) 0.0575(4) Uani 1 1 d . . . . .
C1 C 0.22239(13) 0.5898(2) 0.48666(7) 0.0346(4) Uani 1 1 d . . . . .
C2 C 0.11905(13) 0.6422(2) 0.48191(7) 0.0422(5) Uani 1 1 d . . . . .
H2 H 0.0835 0.6462 0.4469 0.051 Uiso 1 1 calc R . . . .
C3 C 0.06793(13) 0.6884(2) 0.52810(8) 0.0422(5) Uani 1 1 d . . . . .
H3 H -0.0013 0.7228 0.5241 0.051 Uiso 1 1 calc R . . . .
C4 C 0.12055(13) 0.6832(2) 0.58017(7) 0.0358(4) Uani 1 1 d . . . . .
C5 C 0.22366(13) 0.6317(2) 0.58605(7) 0.0388(4) Uani 1 1 d . . . . .
H5 H 0.2589 0.6278 0.6212 0.047 Uiso 1 1 calc R . . . .
C6 C 0.27392(13) 0.5862(2) 0.53975(7) 0.0381(4) Uani 1 1 d . . . . .
H6 H 0.3433 0.5526 0.5440 0.046 Uiso 1 1 calc R . . . .
C7 C 0.27733(13) 0.5485(2) 0.43574(7) 0.0354(4) Uani 1 1 d . . . . .
C8 C 0.34498(13) 0.4219(2) 0.43395(7) 0.0359(4) Uani 1 1 d . . . . .
C9 C 0.24889(13) 0.6546(2) 0.38656(7) 0.0389(4) Uani 1 1 d . . . . .
C10 C 0.21221(16) 0.5843(3) 0.33639(8) 0.0530(5) Uani 1 1 d . . . . .
H10 H 0.2067 0.4713 0.3335 0.064 Uiso 1 1 calc R . . . .
C11 C 0.18385(19) 0.6805(4) 0.29076(9) 0.0689(7) Uani 1 1 d . . . . .
H11 H 0.1599 0.6318 0.2573 0.083 Uiso 1 1 calc R . . . .
C12 C 0.19060(18) 0.8469(4) 0.29426(10) 0.0706(7) Uani 1 1 d . . . . .
H12 H 0.1717 0.9108 0.2632 0.085 Uiso 1 1 calc R . . . .
C13 C 0.22532(17) 0.9195(3) 0.34360(10) 0.0625(6) Uani 1 1 d . . . . .
H13 H 0.2297 1.0327 0.3461 0.075 Uiso 1 1 calc R . . . .
C14 C 0.25395(15) 0.8237(3) 0.38984(8) 0.0483(5) Uani 1 1 d . . . . .
H14 H 0.2767 0.8733 0.4233 0.058 Uiso 1 1 calc R . . . .
C15 C 0.41517(13) 0.3974(3) 0.38803(7) 0.0396(4) Uani 1 1 d . . . . .
C16 C 0.46379(15) 0.5277(3) 0.36321(8) 0.0521(5) Uani 1 1 d . . . . .
H16 H 0.4523 0.6336 0.3754 0.063 Uiso 1 1 calc R . . . .
C17 C 0.52869(16) 0.5020(4) 0.32078(9) 0.0692(7) Uani 1 1 d . . . . .
H17 H 0.5600 0.5907 0.3044 0.083 Uiso 1 1 calc R . . . .
C18 C 0.54736(18) 0.3477(4) 0.30261(9) 0.0739(8) Uani 1 1 d . . . . .
H18 H 0.5904 0.3315 0.2736 0.089 Uiso 1 1 calc R . . . .
C19 C 0.50278(18) 0.2171(4) 0.32705(9) 0.0674(7) Uani 1 1 d . . . . .
H19 H 0.5164 0.1117 0.3151 0.081 Uiso 1 1 calc R . . . .
C20 C 0.43704(15) 0.2414(3) 0.36974(8) 0.0499(5) Uani 1 1 d . . . . .
H20 H 0.4073 0.1517 0.3863 0.060 Uiso 1 1 calc R . . . .
C21 C 0.34887(13) 0.2909(2) 0.47738(7) 0.0360(4) Uani 1 1 d . . . . .
C22 C 0.44078(15) 0.2484(2) 0.50765(8) 0.0465(5) Uani 1 1 d . . . . .
H22 H 0.5022 0.3036 0.5015 0.056 Uiso 1 1 calc R . . . .
C23 C 0.44223(18) 0.1252(3) 0.54669(9) 0.0565(6) Uani 1 1 d . . . . .
H23 H 0.5044 0.0990 0.5670 0.068 Uiso 1 1 calc R . . . .
C24 C 0.3534(2) 0.0413(3) 0.55584(9) 0.0596(6) Uani 1 1 d . . . . .
H24 H 0.3548 -0.0412 0.5824 0.071 Uiso 1 1 calc R . . . .
C25 C 0.26190(19) 0.0790(3) 0.52569(9) 0.0604(6) Uani 1 1 d . . . . .
H25 H 0.2014 0.0208 0.5315 0.073 Uiso 1 1 calc R . . . .
C26 C 0.25902(15) 0.2034(3) 0.48658(8) 0.0477(5) Uani 1 1 d . . . . .
H26 H 0.1966 0.2284 0.4664 0.057 Uiso 1 1 calc R . . . .
C27 C 0.10881(14) 0.9443(2) 0.65374(7) 0.0374(4) Uani 1 1 d . . . . .
C28 C 0.20424(15) 0.9606(3) 0.68387(8) 0.0473(5) Uani 1 1 d . . . . .
H28 H 0.2403 0.8687 0.6974 0.057 Uiso 1 1 calc R . . . .
C29 C 0.24546(17) 1.1154(3) 0.69365(8) 0.0548(6) Uani 1 1 d . . . . .
H29 H 0.3098 1.1279 0.7136 0.066 Uiso 1 1 calc R . . . .
C30 C 0.19118(19) 1.2498(3) 0.67394(9) 0.0596(6) Uani 1 1 d . . . . .
H30 H 0.2192 1.3534 0.6804 0.072 Uiso 1 1 calc R . . . .
C31 C 0.0964(2) 1.2338(3) 0.64490(10) 0.0655(6) Uani 1 1 d . . . . .
H31 H 0.0597 1.3262 0.6324 0.079 Uiso 1 1 calc R . . . .
C32 C 0.05471(16) 1.0804(3) 0.63403(9) 0.0532(5) Uani 1 1 d . . . . .
H32 H -0.0092 1.0692 0.6136 0.064 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
S1 O1 1.4335(14) . ?
S1 O2 1.4326(14) . ?
S1 C4 1.7679(17) . ?
S1 C27 1.7666(19) . ?
C1 C2 1.391(2) . ?
C1 C6 1.396(2) . ?
C1 C7 1.496(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C4 C5 1.386(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.355(2) . ?
C7 C9 1.492(2) . ?
C8 C15 1.489(2) . ?
C8 C21 1.495(2) . ?
C9 C10 1.388(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(3) . ?
C15 C20 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(2) . ?
C21 C26 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(3) . ?
C27 C32 1.379(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 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
O1 S1 C4 107.64(9) . . ?
O1 S1 C27 107.57(9) . . ?
O2 S1 O1 120.02(9) . . ?
O2 S1 C4 107.79(8) . . ?
O2 S1 C27 108.62(9) . . ?
C27 S1 C4 104.07(8) . . ?
C2 C1 C6 117.88(16) . . ?
C2 C1 C7 120.38(15) . . ?
C6 C1 C7 121.64(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.55(16) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.42(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 S1 120.28(13) . . ?
C3 C4 C5 120.18(16) . . ?
C5 C4 S1 119.52(13) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.94(16) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.03(16) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 122.69(16) . . ?
C8 C7 C9 122.73(15) . . ?
C9 C7 C1 114.54(15) . . ?
C7 C8 C15 123.38(16) . . ?
C7 C8 C21 121.02(15) . . ?
C15 C8 C21 115.51(15) . . ?
C10 C9 C7 119.76(18) . . ?
C14 C9 C7 121.87(16) . . ?
C14 C9 C10 118.32(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.6(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C8 121.95(18) . . ?
C20 C15 C8 120.46(17) . . ?
C20 C15 C16 117.55(18) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.0(2) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C8 122.12(16) . . ?
C22 C21 C26 118.13(18) . . ?
C26 C21 C8 119.69(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.77(19) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.41(19) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 S1 119.25(15) . . ?
C32 C27 S1 120.28(15) . . ?
C32 C27 C28 120.46(19) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.28(19) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.4(2) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C4 C5 C6 -178.17(14) . . . . ?
S1 C27 C28 C29 178.22(14) . . . . ?
S1 C27 C32 C31 -179.14(17) . . . . ?
O1 S1 C4 C3 144.11(16) . . . . ?
O1 S1 C4 C5 -37.45(18) . . . . ?
O1 S1 C27 C28 31.00(17) . . . . ?
O1 S1 C27 C32 -150.21(15) . . . . ?
O2 S1 C4 C3 13.31(19) . . . . ?
O2 S1 C4 C5 -168.25(15) . . . . ?
O2 S1 C27 C28 162.34(14) . . . . ?
O2 S1 C27 C32 -18.88(18) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C7 C8 C15 -168.05(16) . . . . ?
C1 C7 C8 C21 15.5(3) . . . . ?
C1 C7 C9 C10 -124.67(18) . . . . ?
C1 C7 C9 C14 52.7(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C7 C8 -141.69(19) . . . . ?
C2 C1 C7 C9 36.4(2) . . . . ?
C2 C3 C4 S1 178.30(15) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 S1 C27 C28 -83.02(16) . . . . ?
C4 S1 C27 C32 95.76(16) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C1 C7 C8 42.0(3) . . . . ?
C6 C1 C7 C9 -139.96(17) . . . . ?
C7 C1 C2 C3 -176.92(18) . . . . ?
C7 C1 C6 C5 177.01(17) . . . . ?
C7 C8 C15 C16 38.3(3) . . . . ?
C7 C8 C15 C20 -143.84(19) . . . . ?
C7 C8 C21 C22 -125.8(2) . . . . ?
C7 C8 C21 C26 56.9(2) . . . . ?
C7 C9 C10 C11 178.88(18) . . . . ?
C7 C9 C14 C13 -178.91(17) . . . . ?
C8 C7 C9 C10 53.4(2) . . . . ?
C8 C7 C9 C14 -129.3(2) . . . . ?
C8 C15 C16 C17 179.87(17) . . . . ?
C8 C15 C20 C19 -179.75(16) . . . . ?
C8 C21 C22 C23 -178.82(18) . . . . ?
C8 C21 C26 C25 178.40(18) . . . . ?
C9 C7 C8 C15 14.1(3) . . . . ?
C9 C7 C8 C21 -162.35(16) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C9 C14 C13 -1.5(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C14 C9 C10 C11 1.4(3) . . . . ?
C15 C8 C21 C22 57.5(2) . . . . ?
C15 C8 C21 C26 -119.77(18) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C20 C15 C16 C17 2.0(3) . . . . ?
C21 C8 C15 C16 -145.08(17) . . . . ?
C21 C8 C15 C20 32.7(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
C27 S1 C4 C3 -101.91(17) . . . . ?
C27 S1 C4 C5 76.53(16) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C27 C32 C31 -0.4(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
C30 C31 C32 C27 1.3(3) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
