# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_wjs--2-mb
_database_code_depnum_ccdc_archive 'CCDC 2023302'
loop_
_audit_author_name
_audit_author_address
'Jun Ying'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-02
_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         'C21 H16 N2 O3 S'
_chemical_formula_sum            'C21 H16 N2 O3 S'
_chemical_formula_weight         376.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   6.9424(6)
_cell_length_b                   8.1632(6)
_cell_length_c                   17.1903(15)
_cell_angle_alpha                88.645(7)
_cell_angle_beta                 89.576(7)
_cell_angle_gamma                73.503(7)
_cell_volume                     933.85(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.0160
_cell_measurement_theta_min      2.8570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72091
_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    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  55.00   1.00    2.00    --  -11.74  57.00-180.00   88
  2  ω    -85.00  16.00   1.00    2.00    --  -11.74 -57.00  30.00  101
  3  ω    -16.00  76.00   1.00    2.00    --   11.90  57.00 -30.00   92
;
_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      0.0874293000
_diffrn_orient_matrix_UB_12      -0.0373358000
_diffrn_orient_matrix_UB_13      0.0224520000
_diffrn_orient_matrix_UB_21      -0.0522104000
_diffrn_orient_matrix_UB_22      0.0349584000
_diffrn_orient_matrix_UB_23      0.0341317000
_diffrn_orient_matrix_UB_31      -0.0313716000
_diffrn_orient_matrix_UB_32      -0.0748341000
_diffrn_orient_matrix_UB_33      0.0058663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2817
_reflns_number_total             3289
_reflns_odcompleteness_completeness 99.97
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0104(15)
_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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.055
_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)+(0.0220P)²+2.9039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
;
_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 0.71841(14) 0.82712(11) 0.75092(5) 0.0223(2) Uani 1 1 d . . . . .
O1 O 0.2386(4) 0.6222(3) 0.59259(15) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.7397(4) 0.8156(3) 0.83410(15) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.8214(4) 0.9263(3) 0.70642(16) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.4759(4) 0.9074(4) 0.73348(17) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.7797(5) 0.6044(4) 0.63887(17) 0.0248(7) Uani 1 1 d . . . . .
C1 C 0.4077(5) 0.9747(4) 0.65661(19) 0.0199(7) Uani 1 1 d . . . . .
C2 C 0.4343(5) 1.1289(4) 0.6299(2) 0.0221(8) Uani 1 1 d . . . . .
H2 H 0.503911 1.186480 0.659862 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3564(5) 1.1962(4) 0.5581(2) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.373978 1.299496 0.540311 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2528(5) 1.1119(4) 0.5126(2) 0.0251(8) Uani 1 1 d . . . . .
H4 H 0.198421 1.159070 0.465116 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2312(5) 0.9565(4) 0.5388(2) 0.0225(8) Uani 1 1 d . . . . .
H5 H 0.166421 0.897278 0.507429 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3048(5) 0.8868(4) 0.6113(2) 0.0196(7) Uani 1 1 d . . . . .
C7 C 0.2793(5) 0.7203(4) 0.6380(2) 0.0220(8) Uani 1 1 d . . . . .
C8 C 0.3034(5) 0.6810(4) 0.7235(2) 0.0210(8) Uani 1 1 d . . . . .
C9 C 0.3413(6) 0.8202(4) 0.7724(2) 0.0245(8) Uani 1 1 d . . . . .
H9A H 0.214139 0.903492 0.783514 0.029 Uiso 1 1 calc R U . . .
H9B H 0.400491 0.770702 0.821555 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2942(5) 0.5279(4) 0.7502(2) 0.0239(8) Uani 1 1 d . . . . .
H10 H 0.274138 0.453918 0.712791 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3116(6) 0.4617(5) 0.8309(2) 0.0285(9) Uani 1 1 d . . . . .
C12 C 0.2292(6) 0.5625(5) 0.8943(2) 0.0295(9) Uani 1 1 d . . . . .
H12 H 0.159523 0.676984 0.886318 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2515(7) 0.4916(6) 0.9697(2) 0.0417(11) Uani 1 1 d . . . . .
H13 H 0.197363 0.559414 1.011625 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3525(10) 0.3228(7) 0.9820(3) 0.0684(18) Uani 1 1 d . . . . .
H14 H 0.368804 0.276601 1.032336 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4304(11) 0.2209(6) 0.9195(3) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.496668 0.105755 0.927910 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4102(9) 0.2892(5) 0.8446(3) 0.0540(14) Uani 1 1 d . . . . .
H16 H 0.462889 0.219546 0.803064 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7854(5) 0.6134(4) 0.7160(2) 0.0226(8) Uani 1 1 d . . . . .
C18 C 0.8282(6) 0.4761(5) 0.7677(2) 0.0274(8) Uani 1 1 d . . . . .
H18 H 0.827390 0.491489 0.821193 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8724(6) 0.3153(5) 0.7370(2) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.901370 0.218677 0.769477 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8729(6) 0.3001(5) 0.6567(2) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.903768 0.193125 0.634318 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8260(6) 0.4485(5) 0.6105(2) 0.0293(9) Uani 1 1 d . . . . .
H21 H 0.827362 0.437545 0.556764 0.035 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 O2 1.437(3) . ?
S1 O3 1.429(3) . ?
S1 N1 1.651(3) . ?
S1 C17 1.790(4) . ?
O1 C7 1.221(4) . ?
N1 C1 1.449(4) . ?
N1 C9 1.474(4) . ?
N2 C17 1.332(5) . ?
N2 C21 1.325(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.399(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(5) . ?
C6 C7 1.482(5) . ?
C7 C8 1.498(5) . ?
C8 C9 1.511(5) . ?
C8 C10 1.340(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.471(5) . ?
C11 C12 1.400(5) . ?
C11 C16 1.395(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(5) . ?
C21 H21 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
O2 S1 N1 106.20(16) . . ?
O2 S1 C17 107.29(16) . . ?
O3 S1 O2 119.56(17) . . ?
O3 S1 N1 107.45(15) . . ?
O3 S1 C17 109.51(16) . . ?
N1 S1 C17 106.03(16) . . ?
C1 N1 S1 120.0(2) . . ?
C1 N1 C9 113.3(3) . . ?
C9 N1 S1 116.4(2) . . ?
C21 N2 C17 116.0(3) . . ?
C2 C1 N1 120.6(3) . . ?
C2 C1 C6 120.4(3) . . ?
C6 C1 N1 118.9(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 120.1(3) . . ?
O1 C7 C6 121.6(3) . . ?
O1 C7 C8 122.3(3) . . ?
C6 C7 C8 116.2(3) . . ?
C7 C8 C9 115.7(3) . . ?
C10 C8 C7 118.7(3) . . ?
C10 C8 C9 125.6(3) . . ?
N1 C9 C8 112.3(3) . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C8 C10 H10 115.8 . . ?
C8 C10 C11 128.4(3) . . ?
C11 C10 H10 115.8 . . ?
C12 C11 C10 123.1(3) . . ?
C16 C11 C10 118.4(3) . . ?
C16 C11 C12 118.5(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
N2 C17 S1 113.9(3) . . ?
N2 C17 C18 125.7(3) . . ?
C18 C17 S1 120.3(3) . . ?
C17 C18 H18 121.4 . . ?
C17 C18 C19 117.3(4) . . ?
C19 C18 H18 121.4 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(3) . . ?
C21 C20 H20 120.7 . . ?
N2 C21 C20 123.6(4) . . ?
N2 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?

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 N1 C1 C2 -72.6(4) . . . . ?
S1 N1 C1 C6 110.8(3) . . . . ?
S1 N1 C9 C8 -90.8(3) . . . . ?
S1 C17 C18 C19 178.0(3) . . . . ?
O1 C7 C8 C9 -176.4(3) . . . . ?
O1 C7 C8 C10 4.9(5) . . . . ?
O2 S1 N1 C1 164.7(2) . . . . ?
O2 S1 N1 C9 -52.5(3) . . . . ?
O2 S1 C17 N2 -177.7(3) . . . . ?
O2 S1 C17 C18 5.2(4) . . . . ?
O3 S1 N1 C1 35.6(3) . . . . ?
O3 S1 N1 C9 178.4(2) . . . . ?
O3 S1 C17 N2 -46.5(3) . . . . ?
O3 S1 C17 C18 136.4(3) . . . . ?
N1 S1 C17 N2 69.2(3) . . . . ?
N1 S1 C17 C18 -108.0(3) . . . . ?
N1 C1 C2 C3 -175.9(3) . . . . ?
N1 C1 C6 C5 177.1(3) . . . . ?
N1 C1 C6 C7 -5.0(5) . . . . ?
N2 C17 C18 C19 1.2(6) . . . . ?
C1 N1 C9 C8 54.4(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C6 C7 O1 -160.6(3) . . . . ?
C1 C6 C7 C8 20.2(5) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 2.6(5) . . . . ?
C4 C5 C6 C1 -2.1(5) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C5 C6 C7 O1 17.3(5) . . . . ?
C5 C6 C7 C8 -161.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C7 C8 C9 2.8(4) . . . . ?
C6 C7 C8 C10 -176.0(3) . . . . ?
C7 C8 C9 N1 -38.9(4) . . . . ?
C7 C8 C10 C11 -179.4(3) . . . . ?
C8 C10 C11 C12 38.3(6) . . . . ?
C8 C10 C11 C16 -143.4(4) . . . . ?
C9 N1 C1 C2 143.5(3) . . . . ?
C9 N1 C1 C6 -33.0(4) . . . . ?
C9 C8 C10 C11 2.0(6) . . . . ?
C10 C8 C9 N1 139.7(4) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C10 C11 C16 C15 -180.0(5) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C11 C16 C15 -1.7(8) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C14 C15 C16 C11 0.1(10) . . . . ?
C16 C11 C12 C13 1.8(6) . . . . ?
C17 S1 N1 C1 -81.4(3) . . . . ?
C17 S1 N1 C9 61.4(3) . . . . ?
C17 N2 C21 C20 1.9(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 N2 -0.4(6) . . . . ?
C21 N2 C17 S1 -179.3(3) . . . . ?
C21 N2 C17 C18 -2.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 97.8 35.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.728
