# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zqc-s
_database_code_depnum_ccdc_archive 'CCDC 2129903'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Gu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 S, C F3 O3 S'
_chemical_formula_sum            'C21 H17 F3 O3 S2'
_chemical_formula_weight         438.46
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.8793(2)
_cell_length_b                   13.4651(3)
_cell_length_c                   16.2393(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.659(2)
_cell_angle_gamma                90
_cell_volume                     1935.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.6660
_cell_measurement_theta_min      4.2510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12756
_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         73.982
_diffrn_reflns_theta_min         4.271
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -64.00  27.00   1.00    1.00    --  -40.73  38.00 -30.00   91
  2  ω     15.00  65.00   1.00    1.00    --   40.73 -99.00   0.00   50
  3  ω     25.00 109.00   1.00    1.00    --  107.58 -95.00 120.00   84
  4  ω     81.00 129.00   1.00    1.00    --  107.58 -45.00  60.00   48
  5  ω     62.00 109.00   1.00    1.00    --  107.58-125.00 -30.00   47
  6  ω     96.00 122.00   1.00    1.00    --  107.58-125.00-150.00   26
  7  ω     99.00 132.00   1.00    1.00    --  107.58 -45.00 -90.00   33
  8  ω     79.00 177.00   1.00    1.00    --  107.58  30.00-120.00   98
  9  ω    111.00 172.00   1.00    1.00    --  107.58 125.00-180.00   61
 10  ω     93.00 146.00   1.00    1.00    --  107.58  45.00 -60.00   53
 11  ω     95.00 138.00   1.00    1.00    --  107.58 125.00  60.00   43
 12  ω     82.00 178.00   1.00    1.00    --  107.58  45.00 150.00   96
 13  ω     56.00 135.00   1.00    1.00    --  107.58 -61.00 150.00   79
 14  ω     51.00 109.00   1.00    1.00    --  107.58 -95.00   0.00   58
 15  ω     41.00  88.00   1.00    1.00    --  107.58 -45.00 -90.00   47
 16  ω     38.00  95.00   1.00    1.00    --   40.73-125.00-150.00   57
 17  ω   -110.00 -23.00   1.00    1.00    --  -40.73 -57.00  60.00   87
 18  ω   -114.00 -17.00   1.00    1.00    --  -40.73 -38.00 150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145607000
_diffrn_orient_matrix_UB_12      -0.0979410000
_diffrn_orient_matrix_UB_13      -0.0490595000
_diffrn_orient_matrix_UB_21      0.1185441000
_diffrn_orient_matrix_UB_22      -0.0483783000
_diffrn_orient_matrix_UB_23      0.0620439000
_diffrn_orient_matrix_UB_31      -0.1264842000
_diffrn_orient_matrix_UB_32      -0.0339547000
_diffrn_orient_matrix_UB_33      0.0530901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3684
_reflns_number_total             3845
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0127(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+1.1454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1194
_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. Restrained distances
 F1B-C20 \\sim F2-C20
 with sigma of 0.02
 F3-C20 \\sim F2B-C20
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F2, F2B, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1B, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F1B)=Sof(F3)=1-FVAR(1)
 Sof(F2)=Sof(F2B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
S1 S 0.85876(5) 0.29676(3) 0.49433(3) 0.02652(16) Uani 1 1 d . . . . .
C1 C 0.9238(2) 0.41186(13) 0.37071(11) 0.0234(4) Uani 1 1 d . . . . .
C2 C 1.0054(2) 0.43451(18) 0.30212(12) 0.0353(5) Uani 1 1 d . . . . .
C3 C 1.0750(2) 0.3555(2) 0.26379(13) 0.0464(6) Uani 1 1 d . . . . .
H3 H 1.125050 0.369442 0.216991 0.056 Uiso 1 1 calc R U . . .
C4 C 1.0742(2) 0.2591(2) 0.29078(15) 0.0461(6) Uani 1 1 d . . . . .
H4 H 1.118460 0.209362 0.261142 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0073(2) 0.23617(16) 0.36223(15) 0.0362(5) Uani 1 1 d . . . . .
H5 H 1.010691 0.172476 0.384455 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9353(2) 0.31311(14) 0.39861(11) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.8326(2) 0.47367(13) 0.42453(12) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.8009(2) 0.42216(14) 0.49595(12) 0.0275(4) Uani 1 1 d . . . . .
C9 C 0.7222(2) 0.4583(2) 0.55976(14) 0.0413(5) Uani 1 1 d . . . . .
H9 H 0.704513 0.419543 0.605404 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6714(3) 0.5547(2) 0.55190(18) 0.0543(7) Uani 1 1 d . . . . .
H10 H 0.623275 0.584424 0.594317 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6922(3) 0.60641(19) 0.4816(2) 0.0535(7) Uani 1 1 d . . . . .
H11 H 0.654724 0.670851 0.477431 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7665(2) 0.56904(15) 0.41491(16) 0.0384(5) Uani 1 1 d . . . . .
C13 C 0.7550(3) 0.62930(17) 0.33645(19) 0.0557(7) Uani 1 1 d . . . . .
H13A H 0.841145 0.672356 0.335924 0.084 Uiso 1 1 calc R U . . .
H13B H 0.664411 0.668442 0.333732 0.084 Uiso 1 1 calc R U . . .
H13C H 0.752270 0.585500 0.289708 0.084 Uiso 1 1 calc R U . . .
C14 C 1.0321(3) 0.5370(2) 0.26992(19) 0.0606(8) Uani 1 1 d . . . . .
H14A H 0.952024 0.554234 0.229155 0.091 Uiso 1 1 calc R U . . .
H14B H 1.126856 0.538504 0.245347 0.091 Uiso 1 1 calc R U . . .
H14C H 1.034619 0.583704 0.314652 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6834(2) 0.23404(14) 0.47034(12) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.5966(2) 0.25336(14) 0.39675(12) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.629942 0.297053 0.357770 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4593(2) 0.20536(15) 0.38369(13) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.398998 0.216687 0.335069 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4103(2) 0.14047(15) 0.44222(14) 0.0335(4) Uani 1 1 d . . . . .
H18 H 0.317694 0.108541 0.432525 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4986(2) 0.12299(15) 0.51501(14) 0.0356(5) Uani 1 1 d . . . . .
H19 H 0.464534 0.079845 0.554191 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6380(2) 0.16962(15) 0.52988(13) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.698753 0.157846 0.578291 0.038 Uiso 1 1 calc R U . . .
S2 S 0.46949(5) 0.41972(3) 0.19284(3) 0.02800(16) Uani 1 1 d . . . . .
F1B F 0.549(2) 0.4134(15) 0.0460(6) 0.120(6) Uani 0.43(2) 1 d D . P A 2
F2 F 0.5897(7) 0.3917(7) 0.0521(5) 0.0668(19) Uani 0.57(2) 1 d D . P A 1
F2B F 0.7382(5) 0.3726(4) 0.1632(4) 0.0604(16) Uani 0.57(2) 1 d D . P A 1
F3 F 0.7199(17) 0.3583(9) 0.1289(17) 0.134(6) Uani 0.43(2) 1 d D . P A 2
F4 F 0.67827(17) 0.51687(10) 0.12040(11) 0.0554(4) Uani 1 1 d . . . B 1
O1 O 0.5400(3) 0.44568(16) 0.27187(11) 0.0672(6) Uani 1 1 d . . . . .
O2 O 0.41864(17) 0.31832(11) 0.18450(10) 0.0376(4) Uani 1 1 d . . . . .
O3 O 0.36371(19) 0.49155(13) 0.15764(13) 0.0553(5) Uani 1 1 d . . . . .
C20 C 0.6214(3) 0.42669(17) 0.12508(18) 0.0470(6) Uani 1 1 d 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 C6 1.7600(19) . ?
S1 C8 1.766(2) . ?
S1 C15 1.7862(19) . ?
C1 C2 1.411(3) . ?
C1 C6 1.406(3) . ?
C1 C7 1.492(3) . ?
C2 C3 1.401(4) . ?
C2 C14 1.501(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.415(3) . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(4) . ?
C12 C13 1.507(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.393(3) . ?
C15 C21 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C21 1.392(3) . ?
C21 H21 0.9300 . ?
S2 O1 1.4249(18) . ?
S2 O2 1.4410(15) . ?
S2 O3 1.4342(17) . ?
S2 C20 1.811(2) . ?
F1B C20 1.399(12) . ?
F2 C20 1.284(7) . ?
F2B C20 1.373(5) . ?
F3 C20 1.268(9) . ?
F4 C20 1.320(3) . ?

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
C6 S1 C8 91.56(9) . . ?
C6 S1 C15 104.98(9) . . ?
C8 S1 C15 101.87(9) . . ?
C2 C1 C7 132.82(18) . . ?
C6 C1 C2 115.51(18) . . ?
C6 C1 C7 111.55(16) . . ?
C1 C2 C14 125.4(2) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C14 117.0(2) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 C2 124.3(2) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 116.1(2) . . ?
C6 C5 H5 122.0 . . ?
C1 C6 S1 112.33(14) . . ?
C5 C6 S1 120.75(16) . . ?
C5 C6 C1 126.72(19) . . ?
C8 C7 C1 111.35(16) . . ?
C8 C7 C12 115.58(19) . . ?
C12 C7 C1 132.94(19) . . ?
C7 C8 S1 112.53(14) . . ?
C9 C8 S1 120.82(18) . . ?
C9 C8 C7 126.4(2) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.3(2) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 117.7 . . ?
C10 C11 C12 124.5(2) . . ?
C12 C11 H11 117.7 . . ?
C7 C12 C13 125.5(2) . . ?
C11 C12 C7 117.1(2) . . ?
C11 C12 C13 117.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S1 120.71(14) . . ?
C21 C15 S1 116.25(15) . . ?
C21 C15 C16 122.99(18) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.68(18) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.79(19) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.32(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C21 120.36(19) . . ?
C21 C19 H19 119.8 . . ?
C15 C21 C19 117.86(19) . . ?
C15 C21 H21 121.1 . . ?
C19 C21 H21 121.1 . . ?
O1 S2 O2 115.36(11) . . ?
O1 S2 O3 114.77(14) . . ?
O1 S2 C20 103.89(14) . . ?
O2 S2 C20 103.60(10) . . ?
O3 S2 O2 114.30(10) . . ?
O3 S2 C20 102.65(12) . . ?
F1B C20 S2 104.1(7) . . ?
F2 C20 S2 115.0(3) . . ?
F2 C20 F2B 108.8(5) . . ?
F2 C20 F4 109.9(5) . . ?
F2B C20 S2 105.7(4) . . ?
F3 C20 S2 118.5(6) . . ?
F3 C20 F1B 102.4(9) . . ?
F4 C20 S2 112.95(16) . . ?
F4 C20 F2B 103.7(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 C8 C9 C10 -174.86(16) . . . . ?
S1 C15 C16 C17 -177.34(14) . . . . ?
S1 C15 C21 C19 177.03(15) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
C1 C7 C8 S1 -6.92(19) . . . . ?
C1 C7 C8 C9 178.32(18) . . . . ?
C1 C7 C12 C11 -177.25(19) . . . . ?
C1 C7 C12 C13 9.5(3) . . . . ?
C2 C1 C6 S1 169.42(14) . . . . ?
C2 C1 C6 C5 -5.4(3) . . . . ?
C2 C1 C7 C8 -166.73(19) . . . . ?
C2 C1 C7 C12 17.7(3) . . . . ?
C2 C3 C4 C5 -3.0(3) . . . . ?
C3 C4 C5 C6 4.5(3) . . . . ?
C4 C5 C6 S1 -174.75(15) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C6 S1 C8 C7 2.55(14) . . . . ?
C6 S1 C8 C9 177.64(16) . . . . ?
C6 S1 C15 C16 -34.23(18) . . . . ?
C6 S1 C15 C21 148.26(16) . . . . ?
C6 C1 C2 C3 6.6(3) . . . . ?
C6 C1 C2 C14 -169.3(2) . . . . ?
C6 C1 C7 C8 9.0(2) . . . . ?
C6 C1 C7 C12 -166.56(19) . . . . ?
C7 C1 C2 C3 -177.72(18) . . . . ?
C7 C1 C2 C14 6.4(3) . . . . ?
C7 C1 C6 S1 -7.13(19) . . . . ?
C7 C1 C6 C5 178.03(18) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 S1 C6 C1 2.82(14) . . . . ?
C8 S1 C6 C5 178.00(16) . . . . ?
C8 S1 C15 C16 60.66(17) . . . . ?
C8 S1 C15 C21 -116.86(16) . . . . ?
C8 C7 C12 C11 7.3(3) . . . . ?
C8 C7 C12 C13 -166.0(2) . . . . ?
C8 C9 C10 C11 3.9(3) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C7 -4.4(3) . . . . ?
C10 C11 C12 C13 169.4(2) . . . . ?
C12 C7 C8 S1 169.50(13) . . . . ?
C12 C7 C8 C9 -5.3(3) . . . . ?
C14 C2 C3 C4 173.4(2) . . . . ?
C15 S1 C6 C1 105.55(14) . . . . ?
C15 S1 C6 C5 -79.27(17) . . . . ?
C15 S1 C8 C7 -103.12(14) . . . . ?
C15 S1 C8 C9 71.97(17) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C15 C21 C19 -0.4(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C21 -0.6(3) . . . . ?
C18 C19 C21 C15 0.7(3) . . . . ?
C21 C15 C16 C17 0.0(3) . . . . ?
O1 S2 C20 F1B -172.9(9) . . . . ?
O1 S2 C20 F2 170.0(6) . . . . ?
O1 S2 C20 F2B 49.9(3) . . . . ?
O1 S2 C20 F3 74.3(15) . . . . ?
O1 S2 C20 F4 -62.7(2) . . . . ?
O2 S2 C20 F1B 66.2(9) . . . . ?
O2 S2 C20 F2 49.1(6) . . . . ?
O2 S2 C20 F2B -71.0(3) . . . . ?
O2 S2 C20 F3 -46.7(15) . . . . ?
O2 S2 C20 F4 176.34(19) . . . . ?
O3 S2 C20 F1B -53.1(9) . . . . ?
O3 S2 C20 F2 -70.1(6) . . . . ?
O3 S2 C20 F2B 169.8(3) . . . . ?
O3 S2 C20 F3 -165.9(15) . . . . ?
O3 S2 C20 F4 57.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_128-14
_database_code_depnum_ccdc_archive 'CCDC 2129904'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Gu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N O S'
_chemical_formula_sum            'C30 H29 N O S'
_chemical_formula_weight         451.60
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   10.0094(4)
_cell_length_b                   10.0094(4)
_cell_length_c                   42.946(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3726.2(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      73.1270
_cell_measurement_theta_min      3.0650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            19253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.955
_diffrn_reflns_theta_min         3.087
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -18.00   1.00    1.00    --  -40.73 -37.00   0.00   97
  2  ω    -87.00  41.00   1.00    1.00    --  -40.73   0.00 120.00  128
  3  ω   -109.00 -83.00   1.00    1.00    --  -40.73 -48.00 -24.00   26
  4  ω     35.00  60.00   1.00    1.00    --   40.73-125.00  90.00   25
  5  ω    102.00 128.00   1.00    1.38    --  107.58 125.00  90.00   26
  6  ω     60.00 122.00   1.00    1.38    --  107.58-125.00-180.00   62
  7  ω     26.00 109.00   1.00    1.38    --  107.58 -94.00-150.00   83
  8  ω     92.00 118.00   1.00    1.38    --  107.58  45.00   0.00   26
  9  ω     35.00 130.00   1.00    1.38    --  107.58 -61.00-150.00   95
 10  ω    138.00 178.00   1.00    1.38    --  107.58  45.00   0.00   40
 11  ω     79.00 119.00   1.00    1.38    --  107.58  30.00-120.00   40
 12  ω     83.00 173.00   1.00    1.38    --  107.58  45.00 -60.00   90
 13  ω     94.00 120.00   1.00    1.38    --  107.58 125.00  30.00   26
 14  ω     32.00 140.00   1.00    1.38    --  107.58 -77.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0754440000
_diffrn_orient_matrix_UB_12      -0.0283782000
_diffrn_orient_matrix_UB_13      -0.0324378000
_diffrn_orient_matrix_UB_21      -0.1228122000
_diffrn_orient_matrix_UB_22      0.0344253000
_diffrn_orient_matrix_UB_23      0.0131671000
_diffrn_orient_matrix_UB_31      0.1037872000
_diffrn_orient_matrix_UB_32      0.1719221000
_diffrn_orient_matrix_UB_33      -0.0079704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4716
_reflns_number_total             4999
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.090
_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)+(0.0472P)²+0.8848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
_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 0.33334(9) 0.12645(10) 0.54148(2) 0.0468(2) Uani 1 1 d . . . . .
O1 O 0.2843(4) 0.5316(3) 0.61680(6) 0.0712(8) Uani 1 1 d . . . . .
N1 N 0.4180(3) 0.4817(3) 0.58088(6) 0.0479(6) Uani 1 1 d . . . . .
H1 H 0.416035 0.407049 0.570574 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2632(3) 0.1603(3) 0.60756(6) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.1593(4) 0.0035(4) 0.61357(6) 0.0422(7) Uani 1 1 d . . . . .
C3 C 0.0056(4) -0.0443(4) 0.62168(7) 0.0479(7) Uani 1 1 d . . . . .
C4 C -0.0385(4) 0.0660(4) 0.62472(7) 0.0523(8) Uani 1 1 d . . . . .
H4 H -0.138744 0.035395 0.630951 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0616(4) 0.2191(4) 0.61877(7) 0.0482(7) Uani 1 1 d . . . . .
H5 H 0.027980 0.290051 0.620866 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2134(3) 0.2697(4) 0.60962(6) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.3098(4) 0.4391(4) 0.60340(6) 0.0416(6) Uani 1 1 d . . . . .
C8 C 0.5334(4) 0.6305(4) 0.57184(7) 0.0421(6) Uani 1 1 d . . . . .
C9 C 0.5423(4) 0.7666(4) 0.58217(7) 0.0454(7) Uani 1 1 d . . . . .
H9 H 0.469091 0.763304 0.595974 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6612(4) 0.9070(4) 0.57167(8) 0.0512(8) Uani 1 1 d . . . . .
H10 H 0.665573 0.997125 0.578561 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7741(4) 0.9183(4) 0.55129(8) 0.0509(8) Uani 1 1 d . . . . .
C12 C 0.7636(5) 0.7811(4) 0.54175(8) 0.0570(9) Uani 1 1 d . . . . .
H12 H 0.837820 0.784119 0.528293 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6461(5) 0.6409(4) 0.55169(8) 0.0565(9) Uani 1 1 d . . . . .
H13 H 0.642182 0.551028 0.544728 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9004(5) 1.0721(4) 0.53970(9) 0.0670(10) Uani 1 1 d . . . . .
H14A H 0.997751 1.075318 0.541080 0.100 Uiso 1 1 calc R U . . .
H14B H 0.903489 1.153027 0.552211 0.100 Uiso 1 1 calc R U . . .
H14C H 0.880615 1.085872 0.518410 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4285(3) 0.2109(3) 0.60137(6) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.5372(3) 0.2740(3) 0.62555(6) 0.0364(6) Uani 1 1 d . . . . .
C17 C 0.6932(3) 0.3272(3) 0.61958(6) 0.0360(6) Uani 1 1 d . . . . .
C18 C 0.7381(3) 0.3168(3) 0.58940(6) 0.0374(6) Uani 1 1 d . . . . .
H18 H 0.841798 0.352729 0.585269 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6318(3) 0.2541(3) 0.56533(6) 0.0368(6) Uani 1 1 d . . . . .
H19 H 0.664399 0.248832 0.545317 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4767(3) 0.1992(3) 0.57126(6) 0.0343(5) Uani 1 1 d . . . . .
C21 C 0.4290(3) 0.0870(3) 0.51105(6) 0.0388(6) Uani 1 1 d . . . . .
C22 C 0.4828(4) 0.1808(4) 0.48503(7) 0.0494(7) Uani 1 1 d . . . . .
H22 H 0.469373 0.265966 0.483217 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5573(4) 0.1466(5) 0.46155(7) 0.0574(9) Uani 1 1 d . . . . .
H23 H 0.593166 0.208814 0.443939 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5778(4) 0.0216(5) 0.46434(8) 0.0585(9) Uani 1 1 d . . . . .
H24 H 0.628475 -0.000124 0.448715 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5238(5) -0.0716(4) 0.49016(8) 0.0578(8) Uani 1 1 d . . . . .
H25 H 0.538519 -0.155992 0.492027 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4478(4) -0.0403(4) 0.51332(7) 0.0480(7) Uani 1 1 d . . . . .
H26 H 0.409178 -0.105102 0.530523 0.058 Uiso 1 1 calc R U . . .
C27 C -0.1114(4) -0.2117(5) 0.62736(9) 0.0664(10) Uani 1 1 d . . . . .
H27A H -0.115865 -0.271709 0.609529 0.100 Uiso 1 1 calc R U . . .
H27B H -0.210950 -0.222255 0.630814 0.100 Uiso 1 1 calc R U . . .
H27C H -0.081741 -0.247785 0.645341 0.100 Uiso 1 1 calc R U . . .
C28 C 0.2128(4) -0.1119(4) 0.61187(9) 0.0581(8) Uani 1 1 d . . . . .
H28A H 0.191345 -0.157946 0.591547 0.087 Uiso 1 1 calc R U . . .
H28B H 0.159644 -0.190595 0.627271 0.087 Uiso 1 1 calc R U . . .
H28C H 0.321852 -0.061111 0.615721 0.087 Uiso 1 1 calc R U . . .
C29 C 0.4862(4) 0.2858(5) 0.65814(7) 0.0564(9) Uani 1 1 d . . . . .
H29A H 0.537440 0.255112 0.672973 0.085 Uiso 1 1 calc R U . . .
H29B H 0.376621 0.219461 0.659935 0.085 Uiso 1 1 calc R U . . .
H29C H 0.512192 0.390467 0.662156 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8132(4) 0.3950(4) 0.64492(7) 0.0473(7) Uani 1 1 d . . . . .
H30A H 0.800330 0.470297 0.656340 0.071 Uiso 1 1 calc R U . . .
H30B H 0.914244 0.443490 0.635781 0.071 Uiso 1 1 calc R U . . .
H30C H 0.801422 0.314571 0.658766 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C20 1.783(3) . ?
S1 C21 1.777(3) . ?
O1 C7 1.220(4) . ?
N1 H1 0.8600 . ?
N1 C7 1.352(4) . ?
N1 C8 1.408(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.414(4) . ?
C1 C15 1.492(4) . ?
C2 C3 1.407(4) . ?
C2 C28 1.499(5) . ?
C3 C4 1.385(5) . ?
C3 C27 1.509(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C7 1.497(5) . ?
C8 C9 1.392(4) . ?
C8 C13 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C11 C12 1.386(5) . ?
C11 C14 1.506(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.405(4) . ?
C15 C20 1.405(4) . ?
C16 C17 1.399(4) . ?
C16 C29 1.514(4) . ?
C17 C18 1.393(4) . ?
C17 C30 1.507(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C21 C22 1.384(4) . ?
C21 C26 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 S1 C20 101.85(13) . . ?
C7 N1 H1 115.3 . . ?
C7 N1 C8 129.4(3) . . ?
C8 N1 H1 115.3 . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 C15 119.2(3) . . ?
C6 C1 C15 120.6(3) . . ?
C1 C2 C28 120.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C28 120.1(3) . . ?
C2 C3 C27 121.8(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C27 119.4(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 126.1(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 115.4(3) . . ?
O1 C7 N1 122.4(3) . . ?
O1 C7 C6 121.0(3) . . ?
N1 C7 C6 116.5(3) . . ?
C9 C8 N1 124.3(3) . . ?
C13 C8 N1 117.3(3) . . ?
C13 C8 C9 118.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.7(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C14 121.7(3) . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 C14 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C1 119.9(2) . . ?
C16 C15 C20 119.8(2) . . ?
C20 C15 C1 120.3(2) . . ?
C15 C16 C29 120.2(3) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 C29 119.7(3) . . ?
C16 C17 C30 121.7(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C30 119.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 S1 117.0(2) . . ?
C19 C20 S1 122.9(2) . . ?
C19 C20 C15 119.9(2) . . ?
C22 C21 S1 120.8(2) . . ?
C26 C21 S1 119.4(2) . . ?
C26 C21 C22 119.8(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C21 C22 C23 -180.0(3) . . . . ?
S1 C21 C26 C25 -179.0(3) . . . . ?
N1 C8 C9 C10 -179.9(3) . . . . ?
N1 C8 C13 C12 -179.7(3) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C27 178.0(3) . . . . ?
C1 C6 C7 O1 -150.3(3) . . . . ?
C1 C6 C7 N1 34.0(4) . . . . ?
C1 C15 C16 C17 -177.5(3) . . . . ?
C1 C15 C16 C29 2.1(4) . . . . ?
C1 C15 C20 S1 1.3(3) . . . . ?
C1 C15 C20 C19 176.6(3) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
C2 C1 C6 C7 -178.9(3) . . . . ?
C2 C1 C15 C16 -97.4(3) . . . . ?
C2 C1 C15 C20 84.2(3) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 O1 28.6(4) . . . . ?
C5 C6 C7 N1 -147.1(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C1 C2 C28 -179.0(3) . . . . ?
C6 C1 C15 C16 78.0(3) . . . . ?
C6 C1 C15 C20 -100.4(3) . . . . ?
C7 N1 C8 C9 -10.0(5) . . . . ?
C7 N1 C8 C13 169.1(3) . . . . ?
C8 N1 C7 O1 10.7(5) . . . . ?
C8 N1 C7 C6 -173.7(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C14 178.7(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C8 -0.4(6) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
C14 C11 C12 C13 -178.3(4) . . . . ?
C15 C1 C2 C3 175.4(3) . . . . ?
C15 C1 C2 C28 -3.6(4) . . . . ?
C15 C1 C6 C5 -173.1(2) . . . . ?
C15 C1 C6 C7 5.7(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C30 -179.7(3) . . . . ?
C16 C15 C20 S1 -177.1(2) . . . . ?
C16 C15 C20 C19 -1.8(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 S1 176.5(2) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C20 S1 C21 C22 -106.3(3) . . . . ?
C20 S1 C21 C26 74.5(3) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C20 C15 C16 C29 -179.5(3) . . . . ?
C21 S1 C20 C15 -166.3(2) . . . . ?
C21 S1 C20 C19 18.6(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C21 C26 C25 1.8(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C26 C21 C22 C23 -0.8(5) . . . . ?
C27 C3 C4 C5 -177.7(3) . . . . ?
C28 C2 C3 C4 176.5(3) . . . . ?
C28 C2 C3 C27 -3.0(5) . . . . ?
C29 C16 C17 C18 -179.3(3) . . . . ?
C29 C16 C17 C30 0.7(4) . . . . ?
C30 C17 C18 C19 179.5(3) . . . . ?

_olex2_date_sample_data_collection 2021-09-14
_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.597
