# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_lym-022
_database_code_depnum_ccdc_archive 'CCDC 2142421'
loop_
_audit_author_name
_audit_author_address
'Yuming Li'
;Tsinghua University
China
;
_audit_update_record             
;
2022-01-16 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        LYM-022
_chemical_formula_moiety         'C21 H22 N2 O2 S'
_chemical_formula_sum            'C21 H22 N2 O2 S'
_chemical_formula_weight         366.46
_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 0.0033 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                   8.0562(6)
_cell_length_b                   8.7666(6)
_cell_length_c                   13.9909(8)
_cell_angle_alpha                73.512(6)
_cell_angle_beta                 88.716(5)
_cell_angle_gamma                73.406(6)
_cell_volume                     906.17(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2638
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      28.4090
_cell_measurement_theta_min      4.1360
_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  0.86261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6647
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.680
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  59.00   1.00    7.00    --  -10.68  65.00 128.00   98
  2  ω    -79.00   9.00   1.00    7.00    --  -10.68 -57.00-150.00   88
  3  ω    -82.00   8.00   1.00    7.00    --  -10.68 -65.00  -6.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0623901000
_diffrn_orient_matrix_UB_12      -0.0417457000
_diffrn_orient_matrix_UB_13      0.0194692000
_diffrn_orient_matrix_UB_21      -0.0206823000
_diffrn_orient_matrix_UB_22      0.0466568000
_diffrn_orient_matrix_UB_23      0.0348306000
_diffrn_orient_matrix_UB_31      -0.0644546000
_diffrn_orient_matrix_UB_32      0.0621308000
_diffrn_orient_matrix_UB_33      -0.0348510000
_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                3053
_reflns_number_total             3871
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.042
_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)+(0.0480P)²+0.2670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1202
_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:
 C10(H10A,H10B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C15(H15), C17(H17), C19(H19), C20(H20)
2.c X=CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_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 0.80504(7) 0.42581(6) 0.86458(3) 0.03425(16) Uani 1 1 d . . . . .
O1 O 0.7327(2) 0.31970(17) 0.82919(10) 0.0446(4) Uani 1 1 d . . . . .
O2 O 0.9230(2) 0.35951(18) 0.95100(10) 0.0480(4) Uani 1 1 d . . . . .
N1 N 0.8207(2) 0.45984(19) 0.61955(11) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.9166(2) 0.50717(19) 0.77134(11) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.7028(3) 0.5135(3) 0.44328(14) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.6362(3) 0.6438(3) 0.35785(15) 0.0460(6) Uani 1 1 d . . . . .
H2 H 0.6023 0.6195 0.3021 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6177(3) 0.8093(3) 0.35170(15) 0.0478(6) Uani 1 1 d . . . . .
H3 H 0.5736 0.8917 0.2923 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6638(3) 0.8527(3) 0.43223(15) 0.0413(5) Uani 1 1 d . . . . .
H4 H 0.6492 0.9635 0.4284 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7334(3) 0.7256(2) 0.52011(13) 0.0331(4) Uani 1 1 d . . . . .
C6 C 0.7527(2) 0.5586(2) 0.52429(13) 0.0322(4) Uani 1 1 d . . . . .
C7 C 0.7098(3) 0.3384(3) 0.44669(16) 0.0492(6) Uani 1 1 d . . . . .
H7A H 0.8287 0.2725 0.4510 0.074 Uiso 1 1 calc R U . . .
H7B H 0.6516 0.3398 0.3872 0.074 Uiso 1 1 calc R U . . .
H7C H 0.6535 0.2914 0.5040 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7909(3) 0.7265(2) 0.61575(13) 0.0317(4) Uani 1 1 d . . . . .
C9 C 0.8397(2) 0.5650(2) 0.67296(13) 0.0307(4) Uani 1 1 d . . . . .
C10 C 0.8117(3) 0.8665(2) 0.65126(14) 0.0392(5) Uani 1 1 d . . . . .
H10A H 0.6999 0.9494 0.6455 0.047 Uiso 1 1 calc R U . . .
H10B H 0.8893 0.9189 0.6093 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8835(3) 0.8049(3) 0.75810(15) 0.0362(5) Uani 1 1 d . . . . .
C12 C 1.0003(3) 0.6280(3) 0.79059(15) 0.0389(5) Uani 1 1 d . . . . .
H12A H 1.1058 0.6216 0.7552 0.047 Uiso 1 1 calc R U . . .
H12B H 1.0323 0.5970 0.8614 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9051(3) 0.2819(2) 0.64892(15) 0.0422(5) Uani 1 1 d . . . . .
H13A H 0.9762 0.2533 0.5970 0.063 Uiso 1 1 calc R U . . .
H13B H 0.8187 0.2238 0.6597 0.063 Uiso 1 1 calc R U . . .
H13C H 0.9762 0.2510 0.7095 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8491(3) 0.8949(3) 0.82132(16) 0.0470(6) Uani 1 1 d . . . . .
H14A H 0.7764 1.0034 0.8006 0.056 Uiso 1 1 calc R U . . .
H14B H 0.8975 0.8497 0.8866 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4936(3) 0.6614(3) 0.81376(15) 0.0387(5) Uani 1 1 d . . . . .
H15 H 0.4887 0.6213 0.7594 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6341(3) 0.5887(2) 0.88329(13) 0.0313(4) Uani 1 1 d . . . . .
C17 C 0.3614(3) 0.7932(3) 0.82554(16) 0.0421(5) Uani 1 1 d . . . . .
H17 H 0.2683 0.8430 0.7781 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3645(3) 0.8532(3) 0.90706(15) 0.0380(5) Uani 1 1 d . . . . .
C19 C 0.6401(3) 0.6465(3) 0.96514(14) 0.0375(5) Uani 1 1 d . . . . .
H19 H 0.7343 0.5980 1.0119 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5051(3) 0.7764(3) 0.97665(15) 0.0402(5) Uani 1 1 d . . . . .
H20 H 0.5082 0.8136 1.0324 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2194(3) 0.9972(3) 0.91979(19) 0.0542(6) Uani 1 1 d . . . . .
H21A H 0.2141 0.9916 0.9893 0.081 Uiso 1 1 calc R U . . .
H21B H 0.1113 0.9921 0.8953 0.081 Uiso 1 1 calc R U . . .
H21C H 0.2402 1.0998 0.8829 0.081 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 O1 1.4263(16) . ?
S1 O2 1.4284(15) . ?
S1 N2 1.6743(16) . ?
S1 C16 1.754(2) . ?
N1 C6 1.391(2) . ?
N1 C9 1.382(2) . ?
N1 C13 1.451(2) . ?
N2 C9 1.414(2) . ?
N2 C12 1.492(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.403(3) . ?
C1 C7 1.507(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(3) . ?
C5 C6 1.412(3) . ?
C5 C8 1.428(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.361(3) . ?
C8 C10 1.500(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.504(3) . ?
C11 C12 1.511(3) . ?
C11 C14 1.320(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9300 . ?
C14 H14B 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C15 C17 1.377(3) . ?
C16 C19 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 C20 1.387(3) . ?
C18 C21 1.506(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O1 S1 O2 120.43(9) . . ?
O1 S1 N2 105.73(8) . . ?
O1 S1 C16 108.29(10) . . ?
O2 S1 N2 105.43(9) . . ?
O2 S1 C16 108.41(9) . . ?
N2 S1 C16 107.94(8) . . ?
C6 N1 C13 126.26(16) . . ?
C9 N1 C6 107.14(15) . . ?
C9 N1 C13 124.20(16) . . ?
C9 N2 S1 118.48(13) . . ?
C9 N2 C12 110.55(15) . . ?
C12 N2 S1 115.29(12) . . ?
C2 C1 C6 115.5(2) . . ?
C2 C1 C7 120.24(19) . . ?
C6 C1 C7 124.16(18) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.0(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.00(19) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 119.77(19) . . ?
C4 C5 C8 132.75(19) . . ?
C6 C5 C8 107.46(16) . . ?
N1 C6 C1 129.75(18) . . ?
N1 C6 C5 107.82(16) . . ?
C1 C6 C5 122.40(17) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 C10 130.52(17) . . ?
C9 C8 C5 106.13(17) . . ?
C9 C8 C10 123.19(17) . . ?
N1 C9 N2 123.01(16) . . ?
C8 C9 N1 111.43(17) . . ?
C8 C9 N2 125.27(18) . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
C8 C10 C11 111.05(16) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 C12 115.26(17) . . ?
C14 C11 C10 124.0(2) . . ?
C14 C11 C12 120.7(2) . . ?
N2 C12 C11 112.67(16) . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 120.0 . . ?
C11 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C16 C15 H15 120.2 . . ?
C17 C15 H15 120.2 . . ?
C17 C15 C16 119.68(19) . . ?
C15 C16 S1 119.00(15) . . ?
C19 C16 S1 120.81(15) . . ?
C19 C16 C15 120.18(19) . . ?
C15 C17 H17 119.4 . . ?
C15 C17 C18 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C21 121.0(2) . . ?
C20 C18 C17 118.10(19) . . ?
C20 C18 C21 120.9(2) . . ?
C16 C19 H19 120.3 . . ?
C20 C19 C16 119.31(19) . . ?
C20 C19 H19 120.3 . . ?
C18 C20 H20 119.2 . . ?
C19 C20 C18 121.56(19) . . ?
C19 C20 H20 119.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 N2 C9 N1 -72.6(2) . . . . ?
S1 N2 C9 C8 114.0(2) . . . . ?
S1 N2 C12 C11 -89.87(17) . . . . ?
S1 C16 C19 C20 178.88(16) . . . . ?
O1 S1 N2 C9 43.93(16) . . . . ?
O1 S1 N2 C12 178.19(13) . . . . ?
O1 S1 C16 C15 -41.10(18) . . . . ?
O1 S1 C16 C19 140.10(16) . . . . ?
O2 S1 N2 C9 172.51(14) . . . . ?
O2 S1 N2 C12 -53.23(15) . . . . ?
O2 S1 C16 C15 -173.34(16) . . . . ?
O2 S1 C16 C19 7.9(2) . . . . ?
N2 S1 C16 C15 72.92(18) . . . . ?
N2 S1 C16 C19 -105.87(17) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C1 C6 N1 179.0(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C8 -178.8(2) . . . . ?
C4 C5 C6 N1 -178.88(17) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C8 C9 177.7(2) . . . . ?
C4 C5 C8 C10 -6.7(4) . . . . ?
C5 C8 C9 N1 1.3(2) . . . . ?
C5 C8 C9 N2 175.31(17) . . . . ?
C5 C8 C10 C11 -177.8(2) . . . . ?
C6 N1 C9 N2 -175.66(17) . . . . ?
C6 N1 C9 C8 -1.5(2) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C5 C8 C9 -0.6(2) . . . . ?
C6 C5 C8 C10 174.9(2) . . . . ?
C7 C1 C2 C3 176.6(2) . . . . ?
C7 C1 C6 N1 2.1(3) . . . . ?
C7 C1 C6 C5 -175.7(2) . . . . ?
C8 C5 C6 N1 -0.3(2) . . . . ?
C8 C5 C6 C1 177.94(18) . . . . ?
C8 C10 C11 C12 29.8(2) . . . . ?
C8 C10 C11 C14 -149.8(2) . . . . ?
C9 N1 C6 C1 -177.0(2) . . . . ?
C9 N1 C6 C5 1.0(2) . . . . ?
C9 N2 C12 C11 47.9(2) . . . . ?
C9 C8 C10 C11 -2.9(3) . . . . ?
C10 C8 C9 N1 -174.63(18) . . . . ?
C10 C8 C9 N2 -0.6(3) . . . . ?
C10 C11 C12 N2 -54.2(2) . . . . ?
C12 N2 C9 N1 151.12(18) . . . . ?
C12 N2 C9 C8 -22.2(3) . . . . ?
C13 N1 C6 C1 20.1(3) . . . . ?
C13 N1 C6 C5 -161.81(19) . . . . ?
C13 N1 C9 N2 -12.4(3) . . . . ?
C13 N1 C9 C8 161.82(18) . . . . ?
C14 C11 C12 N2 125.4(2) . . . . ?
C15 C16 C19 C20 0.1(3) . . . . ?
C15 C17 C18 C20 0.0(3) . . . . ?
C15 C17 C18 C21 -179.9(2) . . . . ?
C16 S1 N2 C9 -71.79(16) . . . . ?
C16 S1 N2 C12 62.48(15) . . . . ?
C16 C15 C17 C18 -1.2(3) . . . . ?
C16 C19 C20 C18 -1.3(3) . . . . ?
C17 C15 C16 S1 -177.70(16) . . . . ?
C17 C15 C16 C19 1.1(3) . . . . ?
C17 C18 C20 C19 1.2(3) . . . . ?
C21 C18 C20 C19 -178.9(2) . . . . ?

_olex2_date_sample_data_collection 2022-01-14
_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.674
