# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_tx1268a
_database_code_depnum_ccdc_archive 'CCDC 1963694'
loop_
_audit_author_name
_audit_author_address
'daoliang chen'
;University of chinese academy of sciences
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 O2 S4'
_chemical_formula_sum            'C38 H40 O2 S4'
_chemical_formula_weight         656.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.34500(10)
_cell_length_b                   8.3039(2)
_cell_length_c                   18.8962(4)
_cell_angle_alpha                101.923(2)
_cell_angle_beta                 93.255(2)
_cell_angle_gamma                98.322(2)
_cell_volume                     808.70(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      73.7220
_cell_measurement_theta_min      4.7880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9092
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.443
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  22.00   0.50    2.00    --  -47.20  57.00  90.00  158
  2  ω    -51.00 -26.00   0.50    3.92    --  -99.00 125.00 -60.00   50
  3  ω    -55.00 -27.00   0.50    3.92    --  -99.00  45.00 -60.00   56
  4  ω   -115.00 -26.00   0.50    2.00    --  -47.20 -77.00 -30.00  178
  5  ω      3.00  86.00   0.50    2.00    --   47.20-108.00  50.00  166
  6  ω     32.00 105.00   0.50    3.92    --  103.25-108.00  50.00  146
  7  ω     70.00 115.00   0.50    3.92    --  103.25 -61.00  90.00   90
  8  ω     91.00 168.00   0.50    3.92    --  103.25  30.00 -30.00  154
  9  ω     95.00 121.00   0.50    3.92    --  103.25 108.00 147.00   52
 10  ω     32.00  57.00   0.50    3.92    --  103.25 -61.00  90.00   50
 11  ω     32.00 108.00   0.50    3.92    --  103.25 -94.00  60.00  152
 12  ω     33.00  76.00   0.50    2.00    --   47.20-125.00 -60.00   86
 13  ω     76.00 105.00   0.50    3.92    --  103.25 -94.00-120.00   58
 14  ω     82.00 113.00   0.50    3.92    --  103.25 -45.00 -90.00   62
 15  ω     48.00  74.00   0.50    3.92    --  103.25 -94.00-120.00   52
 16  ω     43.00  77.00   0.50    3.92    --  103.25 -45.00 -90.00   68
 17  ω     32.00 119.00   0.50    3.92    --  103.25 -61.00-150.00  174
 18  ω    -86.00   3.00   0.50    2.00    --  -47.20 108.00 147.00  178
 19  ω   -110.00 -26.00   0.50    3.92    --  -99.00 108.00 147.00  168
 20  ω   -116.00 -79.00   0.50    3.92    --  -99.00 125.00 -60.00   74
 21  ω   -111.00 -76.00   0.50    3.92    --  -99.00  45.00 -60.00   70
 22  ω   -161.00 -87.00   0.50    3.92    --  -99.00 -30.00  60.00  148
 23  ω   -112.00 -86.00   0.50    2.00    --  -47.20-125.00  90.00   52
 24  ω   -152.00 -84.00   0.50    3.92    --  -99.00-125.00   0.00  136
 25  ω   -118.00 -72.00   0.50    2.00    --  -47.20-125.00-150.00   92
 26  ω   -168.00 -80.00   0.50    3.92    --  -99.00-108.00  50.00  176
 27  ω   -165.00-101.00   0.50    3.92    --  -99.00 -45.00 120.00  128
 28  ω   -167.00 -82.00   0.50    3.92    --  -99.00 -61.00  60.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1402593000
_diffrn_orient_matrix_UB_12      0.1804445000
_diffrn_orient_matrix_UB_13      0.0120982000
_diffrn_orient_matrix_UB_21      -0.0654094000
_diffrn_orient_matrix_UB_22      -0.0005543000
_diffrn_orient_matrix_UB_23      -0.0805167000
_diffrn_orient_matrix_UB_31      -0.2481630000
_diffrn_orient_matrix_UB_32      0.0658721000
_diffrn_orient_matrix_UB_33      0.0192318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2544
_reflns_number_total             3194
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.051
_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)+(0.0438P)²+0.7786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75308(11) 0.61209(7) 0.47107(3) 0.02774(18) Uani 1 1 d . . . . .
S2 S 0.60820(12) 0.67348(8) 0.26038(3) 0.03017(18) Uani 1 1 d . . . . .
O1 O 1.1381(3) 0.8967(2) 0.36073(9) 0.0282(4) Uani 1 1 d . . . . .
C1 C 1.7865(5) 1.1555(3) 0.49270(13) 0.0243(5) Uani 1 1 d . . . . .
C2 C 1.7419(5) 1.1720(3) 0.42242(13) 0.0267(5) Uani 1 1 d . . . . .
H2 H 1.858397 1.242042 0.403241 0.032 Uiso 1 1 calc R . . . .
C3 C 1.5227(5) 1.0846(3) 0.37932(13) 0.0265(5) Uani 1 1 d . . . . .
H3 H 1.493301 1.097697 0.332015 0.032 Uiso 1 1 calc R . . . .
C4 C 1.3520(4) 0.9797(3) 0.40693(12) 0.0239(5) Uani 1 1 d . . . . .
C5 C 1.3893(5) 0.9552(3) 0.47835(13) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.9998(5) 0.7594(3) 0.45626(13) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.9709(5) 0.7887(3) 0.38787(13) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.7509(5) 0.6940(3) 0.34634(13) 0.0260(5) Uani 1 1 d . . . . .
C9 C 0.6113(5) 0.5919(3) 0.38423(13) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.3898(5) 0.4938(3) 0.34310(14) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.276864 0.418365 0.360634 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3625(5) 0.5232(3) 0.27508(14) 0.0280(5) Uani 1 1 d . . . . .
C12 C 0.1613(5) 0.4464(3) 0.21397(14) 0.0339(6) Uani 1 1 d . . . . .
H12A H 0.242806 0.397421 0.172015 0.041 Uiso 1 1 calc R . . . .
H12B H 0.078642 0.534231 0.201096 0.041 Uiso 1 1 calc R . . . .
C13 C -0.0416(5) 0.3128(3) 0.23011(14) 0.0319(6) Uani 1 1 d . . . . .
H13A H 0.039315 0.227859 0.246310 0.038 Uiso 1 1 calc R . . . .
H13B H -0.135842 0.362654 0.268969 0.038 Uiso 1 1 calc R . . . .
C14 C -0.2242(5) 0.2324(3) 0.16308(14) 0.0332(6) Uani 1 1 d . . . . .
H14A H -0.301956 0.318597 0.146881 0.040 Uiso 1 1 calc R . . . .
H14B H -0.128014 0.183516 0.124512 0.040 Uiso 1 1 calc R . . . .
C15 C -0.4327(5) 0.0985(3) 0.17530(14) 0.0325(6) Uani 1 1 d . . . . .
H15A H -0.535566 0.148347 0.211812 0.039 Uiso 1 1 calc R . . . .
H15B H -0.355751 0.014919 0.193893 0.039 Uiso 1 1 calc R . . . .
C16 C -0.6037(5) 0.0137(3) 0.10652(14) 0.0346(6) Uani 1 1 d . . . . .
H16A H -0.683679 0.097245 0.088881 0.041 Uiso 1 1 calc R . . . .
H16B H -0.499118 -0.032375 0.069602 0.041 Uiso 1 1 calc R . . . .
C17 C -0.8098(5) -0.1251(3) 0.11625(15) 0.0353(6) Uani 1 1 d . . . . .
H17A H -0.730608 -0.209344 0.133580 0.042 Uiso 1 1 calc R . . . .
H17B H -0.915186 -0.079525 0.153035 0.042 Uiso 1 1 calc R . . . .
C18 C -0.9763(6) -0.2063(4) 0.04708(16) 0.0439(7) Uani 1 1 d . . . . .
H18A H -0.870160 -0.251460 0.010424 0.053 Uiso 1 1 calc R . . . .
H18B H -1.054296 -0.121559 0.029790 0.053 Uiso 1 1 calc R . . . .
C19 C -1.1839(6) -0.3450(4) 0.05523(19) 0.0544(9) Uani 1 1 d . . . . .
H19A H -1.281010 -0.390539 0.009309 0.082 Uiso 1 1 calc GR . . . .
H19B H -1.293326 -0.301126 0.090371 0.082 Uiso 1 1 calc GR . . . .
H19C H -1.108755 -0.431136 0.071156 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.741(2) . ?
S1 C9 1.733(3) . ?
S2 C8 1.719(3) . ?
S2 C11 1.752(3) . ?
O1 C4 1.398(3) . ?
O1 C7 1.370(3) . ?
C1 C2 1.374(3) . ?
C1 C5 1.430(3) 2_876 ?
C1 C6 1.447(3) 2_876 ?
C2 C3 1.401(3) . ?
C3 C4 1.369(3) . ?
C4 C5 1.413(3) . ?
C5 C5 1.417(5) 2_876 ?
C6 C7 1.368(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.423(3) . ?
C10 C11 1.361(4) . ?
C11 C12 1.501(3) . ?
C12 C13 1.526(4) . ?
C13 C14 1.524(3) . ?
C14 C15 1.520(4) . ?
C15 C16 1.523(3) . ?
C16 C17 1.523(4) . ?
C17 C18 1.512(4) . ?
C18 C19 1.518(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
C9 S1 C6 91.20(12) . . ?
C8 S2 C11 91.43(12) . . ?
C7 O1 C4 116.50(19) . . ?
C2 C1 C5 119.7(2) . 2_876 ?
C2 C1 C6 126.7(2) . 2_876 ?
C5 C1 C6 113.6(2) 2_876 2_876 ?
C1 C2 C3 120.7(2) . . ?
C4 C3 C2 119.9(2) . . ?
O1 C4 C5 121.3(2) . . ?
C3 C4 O1 116.6(2) . . ?
C3 C4 C5 122.0(2) . . ?
C4 C5 C1 122.4(2) . 2_876 ?
C4 C5 C5 117.7(3) . 2_876 ?
C5 C5 C1 119.9(3) 2_876 2_876 ?
C1 C6 S1 126.72(19) 2_876 . ?
C7 C6 S1 111.47(18) . . ?
C7 C6 C1 121.8(2) . 2_876 ?
O1 C7 C8 122.3(2) . . ?
C6 C7 O1 124.4(2) . . ?
C6 C7 C8 113.4(2) . . ?
C7 C8 S2 136.4(2) . . ?
C9 C8 S2 111.13(18) . . ?
C9 C8 C7 112.5(2) . . ?
C8 C9 S1 111.50(18) . . ?
C8 C9 C10 113.5(2) . . ?
C10 C9 S1 135.0(2) . . ?
C11 C10 C9 112.0(2) . . ?
C10 C11 S2 111.92(18) . . ?
C10 C11 C12 129.9(2) . . ?
C12 C11 S2 118.18(19) . . ?
C11 C12 C13 115.1(2) . . ?
C14 C13 C12 111.2(2) . . ?
C15 C14 C13 114.1(2) . . ?
C14 C15 C16 113.0(2) . . ?
C17 C16 C15 114.4(2) . . ?
C18 C17 C16 113.1(2) . . ?
C17 C18 C19 114.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.800
_oxdiff_exptl_absorpt_empirical_full_min 0.214
####################################################################### 
# 
# 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_tx2164
_database_code_depnum_ccdc_archive 'CCDC 1975874'
loop_
_audit_author_name
_audit_author_address
'daoliang chen'
;University of chinese academy of sciences
China
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 O2 S6'
_chemical_formula_sum            'C42 H40 O2 S6'
_chemical_formula_weight         769.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1600(3)
_cell_length_b                   8.4682(4)
_cell_length_c                   13.9854(5)
_cell_angle_alpha                87.738(3)
_cell_angle_beta                 87.241(3)
_cell_angle_gamma                71.942(4)
_cell_volume                     917.43(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      73.7430
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11695
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.573
_diffrn_reflns_theta_min         3.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  19.00   0.50    1.00    --  -46.95  38.00 -60.00  112
  2  ω    -12.00  26.00   0.50    1.00    --  -46.95  53.00-178.00   76
  3  ω    -54.00 -18.00   0.50    1.00    --  -46.95  53.00-178.00   72
  4  ω    -56.00 -27.00   0.50    4.00    --  -99.00  53.00-178.00   58
  5  ω    -53.00 -26.00   0.50    4.00    --  -99.00  61.00-180.00   54
  6  ω    -84.00 -30.00   0.50    4.00    --  -99.00  77.00 -90.00  108
  7  ω    -55.00 -26.00   0.50    4.00    --  -99.00  61.00 -60.00   58
  8  ω    -55.00 -28.00   0.50    4.00    --  -99.00  61.00   0.00   54
  9  ω    -68.00 -43.00   0.50    4.00    --  -99.00  61.00  30.00   50
 10  ω    -64.00 -27.00   0.50    4.00    --  -99.00  61.00 120.00   74
 11  ω   -110.00 -85.00   0.50    4.00    --  -99.00 -53.00  37.00   50
 12  ω   -118.00 -35.00   0.50    1.00    --  -46.95 -53.00  37.00  166
 13  ω   -118.00 -93.00   0.50    1.00    --  -46.95-125.00-150.00   50
 14  ω   -161.00-126.00   0.50    4.00    --  -99.00 -53.00  37.00   70
 15  ω   -162.00 -88.00   0.50    4.00    --  -99.00 -52.00  17.36  148
 16  ω   -112.00 -86.00   0.50    4.00    --  -99.00 125.00   0.00   52
 17  ω   -124.00 -76.00   0.50    4.00    --  -99.00 142.00-102.33   96
 18  ω    -58.00 -32.00   0.50    4.00    --  -99.00 142.00-102.33   52
 19  ω   -112.00 -85.00   0.50    4.00    --  -99.00 125.00-180.00   54
 20  ω    -25.00   7.00   0.50    1.00    --   46.95 -19.00-120.00   64
 21  ω     33.00 109.00   0.50    1.00    --   46.95  53.00-178.00  152
 22  ω     89.00 169.00   0.50    4.00    --  103.25  53.00-178.00  160
 23  ω    135.00 160.00   0.50    4.00    --  103.25  30.00 -90.00   50
 24  ω     92.00 169.00   0.50    4.00    --  103.25  30.00-120.00  154
 25  ω     93.00 125.00   0.50    4.00    --  103.25  30.00 -90.00   64
 26  ω     35.00  61.00   0.50    4.00    --  103.25 -53.00  37.00   52
 27  ω     47.00 104.00   0.50    4.00    --  103.25 -94.00   0.00  114
 28  ω     49.00  77.00   0.50    1.00    --   46.95-125.00 -60.00   56
 29  ω     31.00  79.00   0.50    4.00    --  103.25 -94.00 -30.00   96
 30  ω     57.00 111.00   0.50    4.00    --  103.25-125.00 -30.00  108
 31  ω     70.00 102.00   0.50    4.00    --  103.25 -94.00-120.00   64
 32  ω     36.00  96.00   0.50    4.00    --  103.25 -94.00-150.00  120
 33  ω     53.00 104.00   0.50    4.00    --  103.25 -94.00  60.00  102
 34  ω     69.00  95.00   0.50    4.00    --  103.25 -77.00 150.00   52
 35  ω     66.00 111.00   0.50    4.00    --  103.25-125.00 150.00   90
 36  ω     44.00 106.00   0.50    4.00    --  103.25 -94.00 150.00  124
 37  ω     40.00  72.00   0.50    4.00    --  103.25 -61.00  90.00   64
 38  ω     27.00  82.00   0.50    1.00    --   46.95-125.00 120.00  110
 39  ω     31.00 111.00   0.50    4.00    --  103.25-125.00  90.00  160
 40  ω    100.00 167.00   0.50    4.00    --  103.25  45.00 120.00  134
 41  ω     89.00 165.00   0.50    4.00    --  103.25  61.00  90.00  152
 42  ω    -24.00  59.00   0.50    1.00    --   46.95 -53.00  37.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1729666000
_diffrn_orient_matrix_UB_12      0.0171124000
_diffrn_orient_matrix_UB_13      0.0296806000
_diffrn_orient_matrix_UB_21      0.0714725000
_diffrn_orient_matrix_UB_22      -0.0296698000
_diffrn_orient_matrix_UB_23      -0.1039553000
_diffrn_orient_matrix_UB_31      -0.0668022000
_diffrn_orient_matrix_UB_32      0.1883230000
_diffrn_orient_matrix_UB_33      -0.0219745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3039
_reflns_number_total             3633
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1795P)²+0.6511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B,H21C} of C21, All C(H,H) groups
 At 1.5 times of:
  {H17A,H17B,H17C} of C17
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58599(11) 0.69517(12) 0.50821(7) 0.0453(3) Uani 1 1 d . . . . .
S2 S 0.62897(13) 0.95878(13) 0.74783(8) 0.0503(3) Uani 1 1 d . . . . .
S3 S 1.03968(12) 0.59113(13) 0.62144(8) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.2435(3) 1.0460(3) 0.6484(2) 0.0456(6) Uani 1 1 d . . . . .
C1 C -0.0811(4) 1.0172(4) 0.4790(3) 0.0384(8) Uani 1 1 d . . . . .
C2 C -0.2270(5) 1.1429(5) 0.5177(3) 0.0410(8) Uani 1 1 d . . . . .
C3 C -0.2106(5) 1.2292(5) 0.5948(3) 0.0449(9) Uani 1 1 d . . . . .
H3 H -0.306078 1.311225 0.619265 0.054 Uiso 1 1 calc R . . . .
C4 C -0.0500(5) 1.1955(5) 0.6380(3) 0.0449(9) Uani 1 1 d . . . . .
H4 H -0.039675 1.254686 0.690802 0.054 Uiso 1 1 calc R . . . .
C5 C 0.0903(5) 1.0748(5) 0.6016(3) 0.0417(8) Uani 1 1 d . . . . .
C6 C 0.3846(5) 0.9281(5) 0.6108(3) 0.0421(8) Uani 1 1 d . . . . .
C7 C 0.3834(5) 0.8357(5) 0.5338(3) 0.0414(8) Uani 1 1 d . . . . .
C8 C 0.6707(5) 0.7636(5) 0.6026(3) 0.0447(9) Uani 1 1 d . . . . .
C9 C 0.5484(5) 0.8881(5) 0.6521(3) 0.0452(9) Uani 1 1 d . . . . .
C10 C 0.8329(5) 0.8207(5) 0.7217(3) 0.0485(9) Uani 1 1 d . . . . .
C11 C 0.8357(5) 0.7247(5) 0.6442(3) 0.0458(9) Uani 1 1 d . . . . .
C12 C 1.1199(6) 0.6670(6) 0.7170(3) 0.0544(11) Uani 1 1 d . . . . .
C13 C 0.9948(6) 0.7891(6) 0.7636(3) 0.0533(10) Uani 1 1 d . . . . .
H13 H 1.013694 0.844301 0.816104 0.064 Uiso 1 1 calc R . . . .
C14 C 1.3068(6) 0.5936(7) 0.7411(4) 0.0635(13) Uani 1 1 d . . . . .
H14A H 1.370410 0.538152 0.685187 0.076 Uiso 1 1 calc R . . . .
H14B H 1.351495 0.683775 0.754480 0.076 Uiso 1 1 calc R . . . .
C15 C 1.3424(7) 0.4722(7) 0.8245(4) 0.0729(14) Uani 1 1 d . . . . .
H15 H 1.295847 0.542237 0.879742 0.088 Uiso 1 1 calc R . . . .
C16 C 1.5354(7) 0.4038(7) 0.8425(5) 0.0759(15) Uani 1 1 d . . . . .
H16A H 1.548837 0.338423 0.901805 0.091 Uiso 1 1 calc R . . . .
H16B H 1.589098 0.328224 0.791599 0.091 Uiso 1 1 calc R . . . .
C17 C 1.6318(10) 0.5205(10) 0.8488(8) 0.119(3) Uani 1 1 d . . . . .
H17A H 1.600382 0.602897 0.798151 0.179 Uiso 1 1 calc GR . . . .
H17B H 1.753091 0.462376 0.842908 0.179 Uiso 1 1 calc GR . . . .
H17C H 1.605914 0.573661 0.909496 0.179 Uiso 1 1 calc GR . . . .
C18 C 1.2514(9) 0.3507(10) 0.8315(6) 0.106(2) Uani 1 1 d . . . . .
H18A H 1.278720 0.288498 0.772974 0.128 Uiso 1 1 calc R . . . .
H18B H 1.129217 0.411370 0.831461 0.128 Uiso 1 1 calc R . . . .
C19 C 1.2770(9) 0.2286(9) 0.9116(5) 0.092(2) Uani 1 1 d . . . . .
H19A H 1.399416 0.170554 0.915309 0.110 Uiso 1 1 calc R . . . .
H19B H 1.239664 0.287994 0.970686 0.110 Uiso 1 1 calc R . . . .
C20 C 1.1858(10) 0.1055(11) 0.9054(6) 0.104(2) Uani 1 1 d . . . . .
H20A H 1.062694 0.161727 0.911092 0.125 Uiso 1 1 calc R . . . .
H20B H 1.210487 0.056717 0.842695 0.125 Uiso 1 1 calc R . . . .
C21 C 1.2310(9) -0.0273(9) 0.9780(6) 0.0932(19) Uani 1 1 d . . . . .
H21A H 1.164861 -0.101718 0.970226 0.112 Uiso 1 1 calc GR . . . .
H21B H 1.206144 0.019406 1.040517 0.112 Uiso 1 1 calc GR . . . .
H21C H 1.351685 -0.087221 0.971251 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.742(4) . ?
S1 C8 1.719(4) . ?
S2 C9 1.725(4) . ?
S2 C10 1.743(4) . ?
S3 C11 1.721(4) . ?
S3 C12 1.743(5) . ?
O1 C5 1.388(4) . ?
O1 C6 1.368(5) . ?
C1 C1 1.415(7) 2_576 ?
C1 C2 1.428(5) . ?
C1 C5 1.413(6) 2_576 ?
C2 C3 1.361(6) . ?
C2 C7 1.455(5) 2_576 ?
C3 C4 1.412(5) . ?
C4 C5 1.369(6) . ?
C6 C7 1.358(6) . ?
C6 C9 1.419(5) . ?
C8 C9 1.388(6) . ?
C8 C11 1.430(5) . ?
C10 C11 1.375(6) . ?
C10 C13 1.415(6) . ?
C12 C13 1.368(7) . ?
C12 C14 1.508(6) . ?
C14 C15 1.501(7) . ?
C15 C16 1.530(7) . ?
C15 C18 1.441(9) . ?
C16 C17 1.449(9) . ?
C18 C19 1.472(9) . ?
C19 C20 1.464(10) . ?
C20 C21 1.456(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C7 90.85(18) . . ?
C9 S2 C10 90.0(2) . . ?
C11 S3 C12 91.3(2) . . ?
C6 O1 C5 116.5(3) . . ?
C1 C1 C2 119.8(4) 2_576 . ?
C5 C1 C1 117.6(4) 2_576 2_576 ?
C5 C1 C2 122.6(3) 2_576 . ?
C1 C2 C7 113.1(3) . 2_576 ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 126.6(3) . 2_576 ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 119.4(4) . . ?
O1 C5 C1 121.3(3) . 2_576 ?
C4 C5 O1 116.5(4) . . ?
C4 C5 C1 122.2(4) . 2_576 ?
O1 C6 C9 121.8(3) . . ?
C7 C6 O1 124.8(3) . . ?
C7 C6 C9 113.4(3) . . ?
C2 C7 S1 126.5(3) 2_576 . ?
C6 C7 S1 111.9(3) . . ?
C6 C7 C2 121.6(3) . 2_576 ?
C9 C8 S1 112.5(3) . . ?
C9 C8 C11 111.1(4) . . ?
C11 C8 S1 136.4(3) . . ?
C6 C9 S2 134.9(3) . . ?
C8 C9 S2 113.7(3) . . ?
C8 C9 C6 111.4(4) . . ?
C11 C10 S2 112.9(3) . . ?
C11 C10 C13 114.2(4) . . ?
C13 C10 S2 132.9(4) . . ?
C8 C11 S3 136.7(3) . . ?
C10 C11 S3 111.0(3) . . ?
C10 C11 C8 112.3(4) . . ?
C13 C12 S3 112.2(3) . . ?
C13 C12 C14 127.8(5) . . ?
C14 C12 S3 120.0(4) . . ?
C12 C13 C10 111.4(4) . . ?
C15 C14 C12 115.7(4) . . ?
C14 C15 C16 111.6(4) . . ?
C18 C15 C14 117.8(5) . . ?
C18 C15 C16 115.0(5) . . ?
C17 C16 C15 118.4(5) . . ?
C15 C18 C19 121.3(6) . . ?
C20 C19 C18 115.1(6) . . ?
C21 C20 C19 114.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.134
_oxdiff_exptl_absorpt_empirical_full_min 0.503
