# Electronic Supplementary Material (ESI) for ChemComm.
# 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_lzy-fcx-f
_database_code_depnum_ccdc_archive 'CCDC 1894318'
loop_
_audit_author_name
_audit_author_address
'Caixia Fu'
;Sichuan university
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C47 H30 O2 S'
_chemical_formula_sum            'C50 H33 O2 S'
_chemical_formula_weight         697.82
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.6939(3)
_cell_length_b                   15.6770(3)
_cell_length_c                   31.8617(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.2707(16)
_cell_angle_gamma                90
_cell_volume                     7319.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    298.2(3)
_cell_measurement_theta_max      73.0140
_cell_measurement_theta_min      3.9200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20577
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.924
_diffrn_reflns_theta_min         4.130
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    2.64    --  -36.29 -57.00  60.00   84
  2  ω   -104.00 -10.00   1.00    2.64    --  -36.29 -77.00-120.00   94
  3  ω    -63.00  31.00   1.00    2.64    --  -36.29  77.00 -60.00   94
  4  ω    -55.00  33.00   1.00    2.64    --  -36.29  38.00-150.00   88
  5  ω     23.00  90.00   1.00    2.64    --   36.29-125.00  90.00   67
  6  ω     91.00 176.00   1.00   10.55    --  108.71  61.00   0.00   85
  7  ω     39.00 109.00   1.00   10.55    --  108.71 -94.00 -60.00   70
  8  ω     42.00 127.00   1.00   10.55    --  108.71 -61.00  30.00   85
  9  ω    100.00 178.00   1.00   10.55    --  108.71 111.00 -90.00   78
 10  ω     91.00 177.00   1.00   10.55    --  108.71  45.00  90.00   86
 11  ω     40.00 126.00   1.00   10.55    --  108.71 -45.00 -90.00   86
 12  ω     91.00 177.00   1.00   10.55    --  108.71  45.00  60.00   86
 13  ω     39.00 109.00   1.00   10.55    --  108.71 -94.00  30.00   70
 14  ω   -104.00 -10.00   1.00    2.64    --  -36.29 -77.00 -30.00   94
 15  ω   -104.00 -20.00   1.00    2.64    --  -36.29 -57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170628000
_diffrn_orient_matrix_UB_12      0.0803142000
_diffrn_orient_matrix_UB_13      -0.0261990000
_diffrn_orient_matrix_UB_21      0.0008995000
_diffrn_orient_matrix_UB_22      0.0550368000
_diffrn_orient_matrix_UB_23      0.0400998000
_diffrn_orient_matrix_UB_31      0.1036615000
_diffrn_orient_matrix_UB_32      -0.0136203000
_diffrn_orient_matrix_UB_33      0.0076293000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6315
_reflns_number_total             7179
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         3.239
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1072
_refine_ls_restrained_S_all      2.691
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3161
_refine_ls_wR_factor_ref         0.3233
_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:
 C006(H006), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00P(H00P), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C016(H016), C018(H018),
 C019(H019), C01A(H01G), C01B(H01H), C01C(H01I), C01D(H01J), C01E(H01K)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C017(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.24201(5) 0.40439(4) 0.32263(2) 0.0367(3) Uani 1 1 d . . . . .
O002 O 0.14536(17) 0.41627(17) 0.32321(9) 0.0534(6) Uani 1 1 d . . . . .
O003 O 0.2739(2) 0.35108(17) 0.29015(8) 0.0568(7) Uani 1 1 d . . . . .
C004 C 0.4217(2) 0.90031(18) 0.29914(9) 0.0382(7) Uani 1 1 d . . . . .
C005 C 0.3815(2) 0.51801(19) 0.34050(9) 0.0357(6) Uani 1 1 d . . . . .
C006 C 0.4189(2) 0.59876(18) 0.33425(10) 0.0376(7) Uani 1 1 d . . . . .
H006 H 0.4769 0.6108 0.3466 0.045 Uiso 1 1 calc R . . . .
C007 C 0.4188(2) 0.74483(19) 0.30300(9) 0.0377(7) Uani 1 1 d . . . . .
C008 C 0.2859(2) 0.36510(19) 0.37148(10) 0.0373(6) Uani 1 1 d . . . . .
C009 C 0.3729(2) 0.66190(19) 0.31024(10) 0.0378(6) Uani 1 1 d . . . . .
C00A C 0.3761(2) 0.82408(19) 0.30944(10) 0.0379(6) Uani 1 1 d . . . . .
C00B C 0.2949(2) 0.50402(18) 0.32065(9) 0.0355(6) Uani 1 1 d . . . . .
C00C C 0.5095(2) 0.8969(2) 0.28329(10) 0.0423(7) Uani 1 1 d . . . . .
C00D C 0.3745(2) 0.3848(2) 0.38716(10) 0.0382(6) Uani 1 1 d . . . . .
C00E C 0.5068(2) 0.7439(2) 0.28907(10) 0.0430(7) Uani 1 1 d . . . . .
H00E H 0.5362 0.6919 0.2864 0.052 Uiso 1 1 calc R . . . .
C00F C 0.4361(2) 0.4496(2) 0.36616(11) 0.0416(7) Uani 1 1 d . . . . .
C00G C 0.3540(2) 0.2803(2) 0.44280(10) 0.0455(7) Uani 1 1 d . . . . .
C00H C 0.3814(3) 0.9814(2) 0.30634(10) 0.0442(7) Uani 1 1 d . . . . .
C00I C 0.2303(2) 0.3076(2) 0.39125(11) 0.0449(7) Uani 1 1 d . . . . .
H00I H 0.1709 0.2976 0.3803 0.054 Uiso 1 1 calc R . . . .
C00J C 0.5513(2) 0.8179(2) 0.27918(11) 0.0469(8) Uani 1 1 d . . . . .
H00J H 0.6096 0.8151 0.2697 0.056 Uiso 1 1 calc R . . . .
C00K C 0.4068(2) 0.3396(2) 0.42314(11) 0.0427(7) Uani 1 1 d . . . . .
H00K H 0.4661 0.3496 0.4343 0.051 Uiso 1 1 calc R . . . .
C00L C 0.4122(2) 0.1083(2) 0.52555(10) 0.0444(8) Uani 1 1 d . . . . .
C00M C 0.2475(2) 0.5656(2) 0.29629(11) 0.0431(7) Uani 1 1 d . . . . .
H00M H 0.1897 0.5538 0.2837 0.052 Uiso 1 1 calc R . . . .
C00N C 0.2644(2) 0.2662(2) 0.42691(11) 0.0499(8) Uani 1 1 d . . . . .
H00N H 0.2276 0.2286 0.4405 0.060 Uiso 1 1 calc R . . . .
C00O C 0.3917(2) 0.2350(2) 0.48155(10) 0.0466(8) Uani 1 1 d . . . . .
C00P C 0.2867(2) 0.6440(2) 0.29093(11) 0.0441(7) Uani 1 1 d . . . . .
H00P H 0.2557 0.6852 0.2744 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.4034(2) 0.0182(3) 0.53107(12) 0.0493(8) Uani 1 1 d . . . . .
C00R C 0.3821(2) 0.1462(2) 0.48614(10) 0.0424(7) Uani 1 1 d . . . . .
C00S C 0.3681(2) -0.0337(3) 0.49753(13) 0.0513(8) Uani 1 1 d . . . . .
C00T C 0.4277(3) 1.0575(2) 0.29606(11) 0.0535(9) Uani 1 1 d . . . . .
C00U C 0.2904(2) 0.8321(2) 0.32809(12) 0.0491(8) Uani 1 1 d . . . . .
H00U H 0.2593 0.7830 0.3350 0.059 Uiso 1 1 calc R . . . .
C00V C 0.4517(2) 0.1589(3) 0.55865(11) 0.0505(8) Uani 1 1 d . . . . .
C00W C 0.2964(3) 0.9862(2) 0.32498(12) 0.0521(9) Uani 1 1 d . . . . .
C00X C 0.3470(3) 0.0907(2) 0.45276(11) 0.0499(8) Uani 1 1 d . . . . .
H00X H 0.3285 0.1141 0.4267 0.060 Uiso 1 1 calc R . . . .
C00Y C 0.5537(3) 0.9752(2) 0.27301(12) 0.0542(9) Uani 1 1 d . . . . .
H00Y H 0.6103 0.9732 0.2618 0.065 Uiso 1 1 calc R . . . .
C00Z C 0.4344(3) 0.2832(3) 0.51414(12) 0.0540(9) Uani 1 1 d . . . . .
H00Z H 0.4427 0.3414 0.5104 0.065 Uiso 1 1 calc R . . . .
C010 C 0.4646(3) 0.2459(3) 0.55191(12) 0.0573(9) Uani 1 1 d . . . . .
H010 H 0.4938 0.2790 0.5731 0.069 Uiso 1 1 calc R . . . .
C011 C 0.3403(3) 0.0057(3) 0.45824(13) 0.0532(8) Uani 1 1 d . . . . .
H011 H 0.3171 -0.0280 0.4359 0.064 Uiso 1 1 calc R . . . .
C012 C 0.5149(3) 1.0506(3) 0.27930(12) 0.0616(11) Uani 1 1 d . . . . .
H012 H 0.5456 1.1001 0.2726 0.074 Uiso 1 1 calc R . . . .
C013 C 0.4927(3) 0.3992(3) 0.33531(15) 0.0623(11) Uani 1 1 d . . . . .
H01A H 0.4523 0.3739 0.3137 0.094 Uiso 1 1 calc GR . . . .
H01B H 0.5268 0.3552 0.3504 0.094 Uiso 1 1 calc GR . . . .
H01C H 0.5339 0.4373 0.3227 0.094 Uiso 1 1 calc GR . . . .
C014 C 0.2538(3) 0.9093(3) 0.33593(14) 0.0577(10) Uani 1 1 d . . . . .
H014 H 0.1991 0.9118 0.3489 0.069 Uiso 1 1 calc R . . . .
C015 C 0.4309(3) -0.0194(3) 0.57059(13) 0.0602(10) Uani 1 1 d . . . . .
C016 C 0.3632(3) -0.1222(3) 0.50392(17) 0.0649(11) Uani 1 1 d . . . . .
H016 H 0.3407 -0.1573 0.4820 0.078 Uiso 1 1 calc R . . . .
C017 C 0.5014(3) 0.4923(3) 0.39985(16) 0.0726(14) Uani 1 1 d . . . . .
H01D H 0.5396 0.5324 0.3866 0.109 Uiso 1 1 calc GR . . . .
H01E H 0.5387 0.4496 0.4142 0.109 Uiso 1 1 calc GR . . . .
H01F H 0.4666 0.5217 0.4197 0.109 Uiso 1 1 calc GR . . . .
C018 C 0.4779(3) 0.1188(4) 0.59831(13) 0.0678(12) Uani 1 1 d . . . . .
H018 H 0.5031 0.1518 0.6205 0.081 Uiso 1 1 calc R . . . .
C019 C 0.2590(4) 1.0675(3) 0.33185(16) 0.0712(12) Uani 1 1 d . . . . .
H019 H 0.2032 1.0718 0.3437 0.085 Uiso 1 1 calc R . . . .
C01A C 0.4669(3) 0.0355(4) 0.60393(14) 0.0728(13) Uani 1 1 d . . . . .
H01G H 0.4830 0.0121 0.6303 0.087 Uiso 1 1 calc R . . . .
C01B C 0.3913(3) -0.1578(3) 0.5422(2) 0.0766(14) Uani 1 1 d . . . . .
H01H H 0.3884 -0.2166 0.5459 0.092 Uiso 1 1 calc R . . . .
C01C C 0.3861(4) 1.1365(3) 0.30391(14) 0.0732(14) Uani 1 1 d . . . . .
H01I H 0.4150 1.1869 0.2972 0.088 Uiso 1 1 calc R . . . .
C01D C 0.4239(3) -0.1064(4) 0.57537(19) 0.0782(15) Uani 1 1 d . . . . .
H01J H 0.4413 -0.1311 0.6013 0.094 Uiso 1 1 calc R . . . .
C01E C 0.3038(5) 1.1399(3) 0.32129(16) 0.0801(15) Uani 1 1 d . . . . .
H01K H 0.2777 1.1928 0.3260 0.096 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
S01 O002 1.434(3) . ?
S01 O003 1.435(3) . ?
S01 C008 1.752(3) . ?
S01 C00B 1.748(3) . ?
C004 C00A 1.421(4) . ?
C004 C00C 1.420(5) . ?
C004 C00H 1.429(4) . ?
C005 C006 1.400(4) . ?
C005 C00B 1.396(4) . ?
C005 C00F 1.538(4) . ?
C006 H006 0.9300 . ?
C006 C009 1.395(4) . ?
C007 C009 1.491(4) . ?
C007 C00A 1.414(4) . ?
C007 C00E 1.398(5) . ?
C008 C00D 1.395(4) . ?
C008 C00I 1.397(4) . ?
C009 C00P 1.396(5) . ?
C00A C00U 1.436(5) . ?
C00B C00M 1.393(4) . ?
C00C C00J 1.393(5) . ?
C00C C00Y 1.438(5) . ?
C00D C00F 1.545(4) . ?
C00D C00K 1.401(4) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.380(5) . ?
C00F C013 1.550(5) . ?
C00F C017 1.539(5) . ?
C00G C00K 1.390(5) . ?
C00G C00N 1.392(5) . ?
C00G C00O 1.495(4) . ?
C00H C00T 1.423(5) . ?
C00H C00W 1.425(6) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.370(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00Q 1.430(5) . ?
C00L C00R 1.429(4) . ?
C00L C00V 1.409(5) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.373(5) . ?
C00N H00N 0.9300 . ?
C00O C00R 1.408(5) . ?
C00O C00Z 1.395(5) . ?
C00P H00P 0.9300 . ?
C00Q C00S 1.411(6) . ?
C00Q C015 1.422(5) . ?
C00R C00X 1.439(5) . ?
C00S C011 1.428(6) . ?
C00S C016 1.405(6) . ?
C00T C012 1.429(7) . ?
C00T C01C 1.412(6) . ?
C00U H00U 0.9300 . ?
C00U C014 1.356(5) . ?
C00V C010 1.396(6) . ?
C00V C018 1.438(5) . ?
C00W C014 1.413(6) . ?
C00W C019 1.411(5) . ?
C00X H00X 0.9300 . ?
C00X C011 1.348(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.334(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.381(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C015 C01A 1.437(8) . ?
C015 C01D 1.377(7) . ?
C016 H016 0.9300 . ?
C016 C01B 1.377(7) . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C018 H018 0.9300 . ?
C018 C01A 1.328(8) . ?
C019 H019 0.9300 . ?
C019 C01E 1.368(8) . ?
C01A H01G 0.9300 . ?
C01B H01H 0.9300 . ?
C01B C01D 1.384(9) . ?
C01C H01I 0.9300 . ?
C01C C01E 1.368(9) . ?
C01D H01J 0.9300 . ?
C01E H01K 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
O002 S01 C008 109.48(15) . . ?
O002 S01 C00B 109.14(15) . . ?
O003 S01 O002 117.48(18) . . ?
O003 S01 C008 108.51(15) . . ?
O003 S01 C00B 108.95(16) . . ?
C008 S01 C00B 102.18(14) . . ?
C00A C004 C00H 120.2(3) . . ?
C00C C004 C00A 120.5(3) . . ?
C00C C004 C00H 119.3(3) . . ?
C006 C005 C00F 120.8(3) . . ?
C00B C005 C006 115.6(3) . . ?
C00B C005 C00F 123.6(3) . . ?
C005 C006 H006 118.7 . . ?
C009 C006 C005 122.7(3) . . ?
C009 C006 H006 118.7 . . ?
C00A C007 C009 122.2(3) . . ?
C00E C007 C009 118.7(3) . . ?
C00E C007 C00A 119.1(3) . . ?
C00D C008 S01 120.8(2) . . ?
C00I C008 S01 116.0(2) . . ?
C00I C008 C00D 122.9(3) . . ?
C006 C009 C007 119.8(3) . . ?
C00P C009 C006 119.1(3) . . ?
C00P C009 C007 120.9(3) . . ?
C004 C00A C00U 117.7(3) . . ?
C007 C00A C004 118.9(3) . . ?
C007 C00A C00U 123.3(3) . . ?
C005 C00B S01 121.1(2) . . ?
C00M C00B S01 115.7(2) . . ?
C00M C00B C005 123.0(3) . . ?
C004 C00C C00Y 119.1(3) . . ?
C00J C00C C004 119.1(3) . . ?
C00J C00C C00Y 121.8(3) . . ?
C008 C00D C00F 123.5(3) . . ?
C00K C00D C008 115.6(3) . . ?
C00K C00D C00F 120.9(3) . . ?
C007 C00E H00E 119.0 . . ?
C00J C00E C007 121.9(3) . . ?
C00J C00E H00E 119.0 . . ?
C005 C00F C00D 112.9(2) . . ?
C005 C00F C013 107.5(3) . . ?
C00D C00F C013 107.4(3) . . ?
C017 C00F C005 109.9(3) . . ?
C017 C00F C00D 109.8(3) . . ?
C017 C00F C013 109.1(4) . . ?
C00K C00G C00N 119.2(3) . . ?
C00K C00G C00O 120.3(3) . . ?
C00N C00G C00O 120.5(3) . . ?
C00T C00H C004 119.8(4) . . ?
C00W C00H C004 120.0(3) . . ?
C00W C00H C00T 120.1(3) . . ?
C008 C00I H00I 120.3 . . ?
C00N C00I C008 119.3(3) . . ?
C00N C00I H00I 120.3 . . ?
C00C C00J H00J 119.8 . . ?
C00E C00J C00C 120.4(3) . . ?
C00E C00J H00J 119.8 . . ?
C00D C00K H00K 118.6 . . ?
C00G C00K C00D 122.7(3) . . ?
C00G C00K H00K 118.6 . . ?
C00Q C00L C00R 119.5(3) . . ?
C00V C00L C00Q 120.0(3) . . ?
C00V C00L C00R 120.5(3) . . ?
C00B C00M H00M 120.2 . . ?
C00P C00M C00B 119.5(3) . . ?
C00P C00M H00M 120.2 . . ?
C00G C00N H00N 119.9 . . ?
C00I C00N C00G 120.2(3) . . ?
C00I C00N H00N 119.9 . . ?
C00R C00O C00G 121.5(3) . . ?
C00Z C00O C00G 118.4(3) . . ?
C00Z C00O C00R 120.1(3) . . ?
C009 C00P H00P 120.0 . . ?
C00M C00P C009 120.1(3) . . ?
C00M C00P H00P 120.0 . . ?
C00L C00Q C015 119.7(4) . . ?
C00S C00Q C00L 120.6(3) . . ?
C00S C00Q C015 119.7(4) . . ?
C00L C00R C00X 118.0(3) . . ?
C00O C00R C00L 118.4(3) . . ?
C00O C00R C00X 123.6(3) . . ?
C00Q C00S C011 118.6(3) . . ?
C016 C00S C00Q 118.7(4) . . ?
C016 C00S C011 122.7(4) . . ?
C012 C00T C00H 118.7(3) . . ?
C01C C00T C00H 118.3(4) . . ?
C01C C00T C012 123.0(4) . . ?
C00A C00U H00U 119.1 . . ?
C014 C00U C00A 121.8(3) . . ?
C014 C00U H00U 119.1 . . ?
C00L C00V C018 118.7(4) . . ?
C010 C00V C00L 119.2(3) . . ?
C010 C00V C018 122.1(4) . . ?
C00H C00W C014 118.5(3) . . ?
C019 C00W C00H 118.4(4) . . ?
C019 C00W C014 123.2(4) . . ?
C00R C00X H00X 119.1 . . ?
C011 C00X C00R 121.8(3) . . ?
C011 C00X H00X 119.1 . . ?
C00C C00Y H00Y 119.4 . . ?
C012 C00Y C00C 121.1(4) . . ?
C012 C00Y H00Y 119.4 . . ?
C00O C00Z H00Z 119.4 . . ?
C010 C00Z C00O 121.1(4) . . ?
C010 C00Z H00Z 119.4 . . ?
C00V C010 H010 119.7 . . ?
C00Z C010 C00V 120.6(4) . . ?
C00Z C010 H010 119.7 . . ?
C00S C011 H011 119.2 . . ?
C00X C011 C00S 121.5(4) . . ?
C00X C011 H011 119.2 . . ?
C00T C012 H012 119.0 . . ?
C00Y C012 C00T 121.9(3) . . ?
C00Y C012 H012 119.0 . . ?
C00F C013 H01A 109.5 . . ?
C00F C013 H01B 109.5 . . ?
C00F C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00U C014 C00W 121.8(4) . . ?
C00U C014 H014 119.1 . . ?
C00W C014 H014 119.1 . . ?
C01A C015 C00Q 118.1(4) . . ?
C01D C015 C00Q 119.4(5) . . ?
C01D C015 C01A 122.6(4) . . ?
C00S C016 H016 119.6 . . ?
C01B C016 C00S 120.9(5) . . ?
C01B C016 H016 119.6 . . ?
C00F C017 H01D 109.5 . . ?
C00F C017 H01E 109.5 . . ?
C00F C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00V C018 H018 119.3 . . ?
C01A C018 C00V 121.4(4) . . ?
C01A C018 H018 119.3 . . ?
C00W C019 H019 119.6 . . ?
C01E C019 C00W 120.8(5) . . ?
C01E C019 H019 119.6 . . ?
C015 C01A H01G 119.0 . . ?
C018 C01A C015 122.1(4) . . ?
C018 C01A H01G 119.0 . . ?
C016 C01B H01H 119.9 . . ?
C016 C01B C01D 120.3(4) . . ?
C01D C01B H01H 119.9 . . ?
C00T C01C H01I 119.5 . . ?
C01E C01C C00T 120.9(4) . . ?
C01E C01C H01I 119.5 . . ?
C015 C01D H01J 119.5 . . ?
C01B C01D C015 121.1(4) . . ?
C01B C01D H01J 119.5 . . ?
C019 C01E H01K 119.2 . . ?
C01C C01E C019 121.5(4) . . ?
C01C C01E H01K 119.2 . . ?

_olex2_date_sample_data_collection 2018-06-28
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.713
####################################################################### 
# 
# 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_180530_s1_fcx
_database_code_depnum_ccdc_archive 'CCDC 1894319'
loop_
_audit_author_name
_audit_author_address
'Caixia Fu'
;Sichuan university
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C31 H22 O2 S'
_chemical_formula_sum            'C31 H22 O2 S'
_chemical_formula_weight         458.54
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0078(4)
_cell_length_b                   8.2330(4)
_cell_length_c                   19.2322(8)
_cell_angle_alpha                95.987(4)
_cell_angle_beta                 94.228(4)
_cell_angle_gamma                117.409(5)
_cell_volume                     1108.78(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7130
_cell_measurement_theta_min      3.2420
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67519
_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_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.937
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00  -34.65   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   24.10   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   61.00   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   32.00   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -57.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   82.90   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000   30.0000 126

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   88.65   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   19.0000  -30.0000 141
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0106499000
_diffrn_orient_matrix_UB_12      -0.0121648000
_diffrn_orient_matrix_UB_13      0.0356735000
_diffrn_orient_matrix_UB_21      -0.0985595000
_diffrn_orient_matrix_UB_22      -0.0600371000
_diffrn_orient_matrix_UB_23      -0.0100850000
_diffrn_orient_matrix_UB_31      0.0179157000
_diffrn_orient_matrix_UB_32      -0.0768181000
_diffrn_orient_matrix_UB_33      -0.0052450000
_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                3306
_reflns_number_total             4515
_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         0.369
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.048
_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)+(0.0580P)²+0.5469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1485
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.69399(10) 0.88732(9) 0.13478(4) 0.0410(2) Uani 1 1 d . . . . .
O1 O 0.5616(3) 0.8085(3) 0.07086(11) 0.0609(6) Uani 1 1 d . . . . .
O2 O 0.7082(3) 1.0521(3) 0.17412(13) 0.0657(6) Uani 1 1 d . . . . .
C1 C 0.9189(3) 0.9282(3) 0.11526(13) 0.0359(6) Uani 1 1 d . . . . .
C2 C 1.0307(4) 1.1011(4) 0.09654(15) 0.0466(7) Uani 1 1 d . . . . .
H2 H 0.9881 1.1890 0.0976 0.056 Uiso 1 1 calc R . . . .
C3 C 1.2060(4) 1.1404(4) 0.07629(16) 0.0536(8) Uani 1 1 d . . . . .
H3 H 1.2827 1.2552 0.0636 0.064 Uiso 1 1 calc R . . . .
C4 C 1.2655(4) 1.0088(4) 0.07512(17) 0.0564(8) Uani 1 1 d . . . . .
H4 H 1.3827 1.0344 0.0611 0.068 Uiso 1 1 calc R . . . .
C5 C 1.1541(4) 0.8392(4) 0.09438(15) 0.0484(7) Uani 1 1 d . . . . .
H5 H 1.1988 0.7529 0.0931 0.058 Uiso 1 1 calc R . . . .
C6 C 0.9756(3) 0.7914(3) 0.11582(13) 0.0350(5) Uani 1 1 d . . . . .
C7 C 0.8538(4) 0.5974(3) 0.13420(14) 0.0375(6) Uani 1 1 d . . . . .
C8 C 0.6985(3) 0.5837(3) 0.17932(12) 0.0334(5) Uani 1 1 d . . . . .
C9 C 0.6090(4) 0.4302(3) 0.21370(13) 0.0395(6) Uani 1 1 d . . . . .
H9 H 0.6417 0.3355 0.2069 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4726(4) 0.4132(4) 0.25780(13) 0.0398(6) Uani 1 1 d . . . . .
C11 C 0.4241(4) 0.5551(4) 0.26811(14) 0.0458(7) Uani 1 1 d . . . . .
H11 H 0.3377 0.5489 0.2989 0.055 Uiso 1 1 calc R . . . .
C12 C 0.5031(4) 0.7040(4) 0.23314(14) 0.0427(6) Uani 1 1 d . . . . .
H12 H 0.4690 0.7977 0.2396 0.051 Uiso 1 1 calc R . . . .
C13 C 0.6344(3) 0.7151(3) 0.18798(13) 0.0343(5) Uani 1 1 d . . . . .
C14 C 0.7591(5) 0.4631(4) 0.06502(17) 0.0656(10) Uani 1 1 d . . . . .
H14A H 0.6741 0.4965 0.0400 0.098 Uiso 1 1 calc GR . . . .
H14B H 0.6891 0.3394 0.0751 0.098 Uiso 1 1 calc GR . . . .
H14C H 0.8547 0.4692 0.0365 0.098 Uiso 1 1 calc GR . . . .
C15 C 0.9872(4) 0.5412(4) 0.17689(19) 0.0605(9) Uani 1 1 d . . . . .
H15A H 1.0800 0.5384 0.1485 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.9134 0.4207 0.1893 0.091 Uiso 1 1 calc GR . . . .
H15C H 1.0504 0.6298 0.2190 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.3702(4) 0.2429(4) 0.29074(14) 0.0420(6) Uani 1 1 d . . . . .
C17 C 0.4646(4) 0.1642(3) 0.32861(13) 0.0392(6) Uani 1 1 d . . . . .
C18 C 0.6683(4) 0.2445(4) 0.34218(15) 0.0485(7) Uani 1 1 d . . . . .
H18 H 0.7426 0.3521 0.3243 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7550(5) 0.1679(4) 0.38021(15) 0.0524(7) Uani 1 1 d . . . . .
H19 H 0.8869 0.2233 0.3876 0.063 Uiso 1 1 calc R . . . .
C20 C 0.6467(5) 0.0037(4) 0.40899(15) 0.0532(8) Uani 1 1 d . . . . .
C21 C 0.7335(6) -0.0754(5) 0.44958(17) 0.0717(10) Uani 1 1 d . . . . .
H21 H 0.8652 -0.0228 0.4567 0.086 Uiso 1 1 calc R . . . .
C22 C 0.6264(9) -0.2299(6) 0.4790(2) 0.0912(14) Uani 1 1 d . . . . .
H22 H 0.6865 -0.2805 0.5058 0.109 Uiso 1 1 calc R . . . .
C23 C 0.4323(8) -0.3101(5) 0.4691(2) 0.0859(13) Uani 1 1 d . . . . .
H23 H 0.3629 -0.4141 0.4897 0.103 Uiso 1 1 calc R . . . .
C24 C 0.3355(6) -0.2394(4) 0.42871(16) 0.0637(10) Uani 1 1 d . . . . .
C25 C 0.1351(7) -0.3180(4) 0.4174(2) 0.0783(12) Uani 1 1 d . . . . .
H25 H 0.0624 -0.4237 0.4366 0.094 Uiso 1 1 calc R . . . .
C26 C 0.0464(6) -0.2439(4) 0.37931(18) 0.0705(10) Uani 1 1 d . . . . .
H26 H -0.0855 -0.2996 0.3727 0.085 Uiso 1 1 calc R . . . .
C27 C 0.1534(4) -0.0799(4) 0.34891(15) 0.0534(8) Uani 1 1 d . . . . .
C28 C 0.0670(4) 0.0028(4) 0.31181(16) 0.0555(8) Uani 1 1 d . . . . .
H28 H -0.0646 -0.0490 0.3056 0.067 Uiso 1 1 calc R . . . .
C29 C 0.1735(4) 0.1613(4) 0.28383(15) 0.0506(7) Uani 1 1 d . . . . .
H29 H 0.1116 0.2147 0.2597 0.061 Uiso 1 1 calc R . . . .
C30 C 0.3553(4) 0.0016(3) 0.35834(14) 0.0452(7) Uani 1 1 d . . . . .
C31 C 0.4474(5) -0.0772(4) 0.39822(14) 0.0524(8) Uani 1 1 d . . . . .


_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 1.437(2) . ?
S1 O2 1.434(2) . ?
S1 C1 1.751(3) . ?
S1 C13 1.743(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.396(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(3) . ?
C6 C7 1.537(3) . ?
C7 C8 1.537(3) . ?
C7 C14 1.530(4) . ?
C7 C15 1.561(4) . ?
C8 C9 1.399(3) . ?
C8 C13 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(3) . ?
C10 C11 1.392(4) . ?
C10 C16 1.498(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.411(4) . ?
C16 C29 1.388(4) . ?
C17 C18 1.440(4) . ?
C17 C30 1.429(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.426(4) . ?
C20 C21 1.400(4) . ?
C20 C31 1.406(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.401(5) . ?
C24 C25 1.415(5) . ?
C24 C31 1.439(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.439(4) . ?
C27 C28 1.383(4) . ?
C27 C30 1.424(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.419(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
O1 S1 C1 108.84(12) . . ?
O1 S1 C13 107.23(12) . . ?
O2 S1 O1 117.17(14) . . ?
O2 S1 C1 109.44(13) . . ?
O2 S1 C13 109.79(12) . . ?
C13 S1 C1 103.50(12) . . ?
C2 C1 S1 115.46(19) . . ?
C2 C1 C6 123.3(2) . . ?
C6 C1 S1 121.18(19) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 114.9(2) . . ?
C1 C6 C7 124.6(2) . . ?
C5 C6 C7 120.4(2) . . ?
C6 C7 C15 108.2(2) . . ?
C8 C7 C6 114.51(19) . . ?
C8 C7 C15 107.3(2) . . ?
C14 C7 C6 108.0(2) . . ?
C14 C7 C8 108.6(2) . . ?
C14 C7 C15 110.2(2) . . ?
C9 C8 C7 120.0(2) . . ?
C13 C8 C7 124.2(2) . . ?
C13 C8 C9 115.8(2) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(2) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C16 121.9(2) . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 C16 119.4(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 S1 121.26(18) . . ?
C12 C13 S1 116.03(18) . . ?
C12 C13 C8 122.3(2) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C10 123.0(2) . . ?
C29 C16 C10 117.8(3) . . ?
C29 C16 C17 119.1(2) . . ?
C16 C17 C18 123.3(2) . . ?
C16 C17 C30 119.2(3) . . ?
C30 C17 C18 117.4(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 C31 119.2(3) . . ?
C31 C20 C19 119.0(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 123.4(4) . . ?
C23 C24 C31 117.6(4) . . ?
C25 C24 C31 118.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 C30 118.9(3) . . ?
C30 C27 C26 118.8(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C16 C29 H29 119.1 . . ?
C28 C29 C16 121.9(3) . . ?
C28 C29 H29 119.1 . . ?
C27 C30 C17 119.9(3) . . ?
C31 C30 C17 120.2(3) . . ?
C31 C30 C27 119.9(3) . . ?
C20 C31 C24 119.9(3) . . ?
C20 C31 C30 120.5(3) . . ?
C30 C31 C24 119.5(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 C1 C2 C3 -176.2(2) . . . . ?
S1 C1 C6 C5 175.8(2) . . . . ?
S1 C1 C6 C7 -1.1(3) . . . . ?
O1 S1 C1 C2 89.3(2) . . . . ?
O1 S1 C1 C6 -88.0(2) . . . . ?
O1 S1 C13 C8 83.7(2) . . . . ?
O1 S1 C13 C12 -89.1(2) . . . . ?
O2 S1 C1 C2 -39.9(2) . . . . ?
O2 S1 C1 C6 142.8(2) . . . . ?
O2 S1 C13 C8 -148.0(2) . . . . ?
O2 S1 C13 C12 39.2(2) . . . . ?
C1 S1 C13 C8 -31.3(2) . . . . ?
C1 S1 C13 C12 155.9(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C6 C7 C8 -22.7(3) . . . . ?
C1 C6 C7 C14 98.3(3) . . . . ?
C1 C6 C7 C15 -142.4(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C1 C6 C7 -178.2(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 160.6(2) . . . . ?
C5 C6 C7 C14 -78.4(3) . . . . ?
C5 C6 C7 C15 40.9(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C7 C8 C9 -164.6(2) . . . . ?
C6 C7 C8 C13 16.8(3) . . . . ?
C7 C8 C9 C10 177.3(2) . . . . ?
C7 C8 C13 S1 12.2(3) . . . . ?
C7 C8 C13 C12 -175.4(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 C9 C10 C16 176.4(2) . . . . ?
C9 C8 C13 S1 -166.43(18) . . . . ?
C9 C8 C13 C12 5.9(4) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C16 C17 51.0(4) . . . . ?
C9 C10 C16 C29 -129.7(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C10 C16 C17 C18 3.1(4) . . . . ?
C10 C16 C17 C30 179.9(2) . . . . ?
C10 C16 C29 C28 179.3(2) . . . . ?
C11 C10 C16 C17 -132.5(3) . . . . ?
C11 C10 C16 C29 46.9(4) . . . . ?
C11 C12 C13 S1 169.1(2) . . . . ?
C11 C12 C13 C8 -3.6(4) . . . . ?
C13 S1 C1 C2 -156.9(2) . . . . ?
C13 S1 C1 C6 25.8(2) . . . . ?
C13 C8 C9 C10 -4.0(4) . . . . ?
C14 C7 C8 C9 74.7(3) . . . . ?
C14 C7 C8 C13 -103.9(3) . . . . ?
C15 C7 C8 C9 -44.5(3) . . . . ?
C15 C7 C8 C13 136.9(3) . . . . ?
C16 C10 C11 C12 -173.8(2) . . . . ?
C16 C17 C18 C19 178.4(3) . . . . ?
C16 C17 C30 C27 0.6(4) . . . . ?
C16 C17 C30 C31 -178.3(2) . . . . ?
C17 C16 C29 C28 -1.3(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C30 C31 C20 0.0(4) . . . . ?
C17 C30 C31 C24 179.1(2) . . . . ?
C18 C17 C30 C27 177.6(2) . . . . ?
C18 C17 C30 C31 -1.3(4) . . . . ?
C18 C19 C20 C21 -178.7(3) . . . . ?
C18 C19 C20 C31 -0.9(4) . . . . ?
C19 C20 C21 C22 177.6(3) . . . . ?
C19 C20 C31 C24 -178.0(2) . . . . ?
C19 C20 C31 C30 1.0(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C20 C31 C24 -0.1(4) . . . . ?
C21 C20 C31 C30 178.9(2) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -179.9(3) . . . . ?
C22 C23 C24 C31 -0.6(5) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
C23 C24 C31 C20 0.5(4) . . . . ?
C23 C24 C31 C30 -178.5(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C24 C31 C20 179.8(3) . . . . ?
C25 C24 C31 C30 0.8(4) . . . . ?
C25 C26 C27 C28 -177.7(3) . . . . ?
C25 C26 C27 C30 1.3(4) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C26 C27 C30 C17 179.9(2) . . . . ?
C26 C27 C30 C31 -1.1(4) . . . . ?
C27 C28 C29 C16 0.9(4) . . . . ?
C27 C30 C31 C20 -178.9(2) . . . . ?
C27 C30 C31 C24 0.1(4) . . . . ?
C28 C27 C30 C17 -1.1(4) . . . . ?
C28 C27 C30 C31 177.9(2) . . . . ?
C29 C16 C17 C18 -176.3(2) . . . . ?
C29 C16 C17 C30 0.6(4) . . . . ?
C30 C17 C18 C19 1.5(4) . . . . ?
C30 C27 C28 C29 0.3(4) . . . . ?
C31 C20 C21 C22 -0.2(5) . . . . ?
C31 C24 C25 C26 -0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
