# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2536283'
loop_
_audit_author_name
_audit_author_address
A
;zhuzhou
China
;
_audit_update_record             
;
2026-03-09 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 N2 O3 S2'
_chemical_formula_sum            'C29 H24 N2 O3 S2'
_chemical_formula_weight         512.62
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9413(2)
_cell_length_b                   13.5395(3)
_cell_length_c                   20.7527(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3074.30(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    299.44(10)
_cell_measurement_theta_max      73.4870
_cell_measurement_theta_min      3.8810
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20205
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.561
_diffrn_reflns_theta_min         3.898
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.44(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00 -33.00   0.50    0.30    --  -97.00 141.00 116.00  180
  2  ω    -52.00 -26.00   0.50    0.30    --  -97.00  45.00-120.00   52
  3  ω    -86.00 -49.00   0.50    0.05    --  -42.61 125.00-150.00   74
  4  ω    -54.00 -26.00   0.50    0.30    --  -97.00  45.00   0.00   56
  5  ω     51.00 107.00   0.50    0.30    --  107.45-125.00   0.00  112
  6  ω     36.00  72.00   0.50    0.30    --  107.45-125.00  90.00   72
  7  ω    -37.00  19.00   0.50    0.05    --   42.61 -19.00  30.00  112
  8  ω    -34.00  18.00   0.50    0.05    --   42.61 -20.00  85.00  104
  9  ω    -22.00  10.00   0.50    0.05    --   42.61 -19.00 -60.00   64
 10  ω     75.00 101.00   0.50    0.30    --  107.45 -77.00-120.00   52
 11  ω     78.00 151.00   0.50    0.30    --  107.45  20.00-107.00  146
 12  ω    109.00 163.00   0.50    0.30    --  107.45 105.00  48.00  108
 13  ω   -143.00 -71.00   0.50    0.30    --  -97.00 -20.00  85.00  144
 14  ω   -104.00 -78.00   0.50    0.05    --  -42.88-141.00  58.00   52
 15  ω     59.00  92.00   0.50    0.05    --   42.88-125.00-180.00   66
 16  ω     26.00  52.00   0.50    0.05    --   42.88-125.00-180.00   52
 17  ω   -125.00 -88.00   0.50    0.30    --  -97.00 -95.00  60.00   74
 18  ω    -74.00 -49.00   0.50    0.30    --  -97.00  61.00  90.00   50
 19  ω    -48.00 -21.00   0.50    0.30    --  -97.00  45.00  30.00   54
 20  ω    -54.00 -29.00   0.50    0.30    --  -97.00  45.00 -30.00   50
 21  ω   -162.00-130.00   0.50    0.30    --  -97.00 -95.00  60.00   64
 22  ω     81.00 108.00   0.50    0.30    --  108.06-125.00 -90.00   54
 23  ω     49.00  75.00   0.50    0.30    --  108.06-125.00  60.00   52
 24  ω     51.00  77.00   0.50    0.30    --  108.06-125.00 -90.00   52
 25  ω     38.00  65.00   0.50    0.30    --  108.06 -61.00 -90.00   54
 26  ω     80.00 108.00   0.50    0.30    --  108.06-125.00  60.00   56
 27  ω     34.00  59.00   0.50    0.30    --  108.06 -61.00-120.00   50
 28  ω     42.00  68.00   0.50    0.30    --  108.06 -61.00  90.00   52
 29  ω     34.00  65.00   0.50    0.30    --  108.06 -61.00   0.00   62
 30  ω   -145.00-120.00   0.50    0.30    --  -97.00 -20.00  85.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317309000
_diffrn_orient_matrix_UB_12      0.1108083000
_diffrn_orient_matrix_UB_13      0.0001935000
_diffrn_orient_matrix_UB_21      0.0045379000
_diffrn_orient_matrix_UB_22      0.0011299000
_diffrn_orient_matrix_UB_23      -0.0742024000
_diffrn_orient_matrix_UB_31      -0.1371344000
_diffrn_orient_matrix_UB_32      -0.0256529000
_diffrn_orient_matrix_UB_33      -0.0024766000
_diffrn_oxdiff_digest_frames     
;
018fcde46ac813449196eb0744fe3acda9022205605
;
_diffrn_oxdiff_digest_hkl        
;
431157eee5387bb888bbc847f7e61a97b19394
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                5310
_reflns_number_total             6029
_reflns_odcompleteness_completeness 99.78
_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.
 
 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 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.055
_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)+(0.0772P)²+0.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1232
_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), C6(H6), C4(H4), C16(H16), C29(H29), C27(H27), C21(H21), C26(H26),
 C20(H20), C25(H25), C19(H19), C7(H7), C3(H3), C10(H10), C11(H11), C18(H18),
 C28(H28), C14(H14)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C1(H1a,H1b,H1c)
;
_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
S2 S 0.50437(7) 0.24011(5) 0.56010(4) 0.04285(19) Uani 1 1 d . . . . .
S1 S 0.40690(9) 0.38822(6) 0.44689(5) 0.0515(2) Uani 1 1 d . . . . .
O2 O 0.4628(3) 0.20356(18) 0.49907(13) 0.0539(6) Uani 1 1 d . . . . .
O3 O 0.5962(3) 0.1845(2) 0.59377(15) 0.0577(7) Uani 1 1 d . . . . .
O4 O 0.0770(3) 0.2785(3) 0.72826(13) 0.0741(10) Uani 1 1 d . . . . .
N2 N 0.4057(3) 0.5912(2) 0.44224(16) 0.0506(7) Uani 1 1 d . . . . .
N1 N 0.2290(3) 0.5052(2) 0.41635(16) 0.0518(7) Uani 1 1 d . . . . .
H1 H 0.196088 0.447545 0.416946 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3780(3) 0.2518(3) 0.61169(15) 0.0424(7) Uani 1 1 d . . . . .
C24 C 0.1535(3) 0.5835(3) 0.39551(17) 0.0454(7) Uani 1 1 d . . . . .
C17 C 0.5946(3) 0.5103(3) 0.48174(15) 0.0450(7) Uani 1 1 d . . . . .
C15 C 0.5289(3) 0.4188(3) 0.49938(16) 0.0440(7) Uani 1 1 d . . . . .
C2 C 0.1808(3) 0.2713(3) 0.69258(18) 0.0499(8) Uani 1 1 d . . . . .
C23 C 0.3476(3) 0.5101(2) 0.43557(16) 0.0432(7) Uani 1 1 d . . . . .
C22 C 0.5313(3) 0.5899(3) 0.45481(17) 0.0475(8) Uani 1 1 d . . . . .
C9 C 0.6374(3) 0.3982(2) 0.60482(16) 0.0428(7) Uani 1 1 d . . . . .
C6 C 0.3966(3) 0.2601(3) 0.67720(16) 0.0490(8) Uani 1 1 d . . . . .
H6 H 0.475509 0.259159 0.693880 0.059 Uiso 1 1 calc R . . . .
C4 C 0.2612(3) 0.2557(3) 0.58573(16) 0.0476(8) Uani 1 1 d . . . . .
H4 H 0.249352 0.252196 0.541407 0.057 Uiso 1 1 calc R . . . .
C16 C 0.5895(4) 0.4729(3) 0.64345(19) 0.0509(8) Uani 1 1 d . . . . .
H16 H 0.513817 0.500130 0.633356 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5634(3) 0.3622(2) 0.54969(17) 0.0413(7) Uani 1 1 d . . . . .
C29 C 0.1712(4) 0.6808(3) 0.4153(2) 0.0570(9) Uani 1 1 d . . . . .
H29 H 0.236143 0.696724 0.442281 0.068 Uiso 1 1 calc R . . . .
C27 C -0.0052(4) 0.7312(4) 0.3545(2) 0.0656(11) Uani 1 1 d . . . . .
H27 H -0.058231 0.780646 0.340763 0.079 Uiso 1 1 calc R . . . .
C21 C 0.5960(4) 0.6767(3) 0.4399(2) 0.0604(10) Uani 1 1 d . . . . .
H21 H 0.553802 0.731740 0.424970 0.072 Uiso 1 1 calc R . . . .
C26 C -0.0220(4) 0.6362(4) 0.3353(2) 0.0691(12) Uani 1 1 d . . . . .
H26 H -0.086932 0.620956 0.308182 0.083 Uiso 1 1 calc R . . . .
C20 C 0.7199(4) 0.6811(3) 0.4470(2) 0.0637(11) Uani 1 1 d . . . . .
H20 H 0.761656 0.738690 0.436309 0.076 Uiso 1 1 calc R . . . .
C25 C 0.0556(4) 0.5619(3) 0.3556(2) 0.0583(9) Uani 1 1 d . . . . .
H25 H 0.042103 0.497168 0.342321 0.070 Uiso 1 1 calc R . . . .
C19 C 0.7825(4) 0.6017(4) 0.4696(2) 0.0637(11) Uani 1 1 d . . . . .
H19 H 0.867206 0.604572 0.472905 0.076 Uiso 1 1 calc R . . . .
C7 C 0.2971(3) 0.2699(4) 0.71800(17) 0.0559(9) Uani 1 1 d . . . . .
H7 H 0.308736 0.275537 0.762241 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1638(3) 0.2647(3) 0.62665(18) 0.0547(9) Uani 1 1 d . . . . .
H3 H 0.084955 0.266395 0.609906 0.066 Uiso 1 1 calc R . . . .
C10 C 0.7514(4) 0.3594(3) 0.6216(2) 0.0545(9) Uani 1 1 d . . . . .
H10 H 0.786156 0.309794 0.596544 0.065 Uiso 1 1 calc R . . . .
C11 C 0.8123(4) 0.3942(4) 0.6749(2) 0.0654(11) Uani 1 1 d . . . . .
H11 H 0.888329 0.367774 0.685139 0.078 Uiso 1 1 calc R . . . .
C12 C 0.7636(4) 0.4679(3) 0.7141(2) 0.0623(10) Uani 1 1 d . . . . .
C18 C 0.7217(4) 0.5163(3) 0.4879(2) 0.0559(9) Uani 1 1 d . . . . .
H18 H 0.765463 0.463025 0.504203 0.067 Uiso 1 1 calc R . . . .
C28 C 0.0919(4) 0.7534(3) 0.3946(2) 0.0651(10) Uani 1 1 d . . . . .
H28 H 0.103931 0.818310 0.407799 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6525(4) 0.5070(3) 0.6963(2) 0.0624(10) Uani 1 1 d . . . . .
H14 H 0.619128 0.558004 0.720671 0.075 Uiso 1 1 calc R . . . .
C13 C 0.8307(7) 0.5027(5) 0.7734(3) 0.0974(18) Uani 1 1 d . . . . .
H13A H 0.803006 0.465963 0.810230 0.146 Uiso 1 1 calc GR . . . .
H13B H 0.814939 0.571677 0.780064 0.146 Uiso 1 1 calc GR . . . .
H13C H 0.916870 0.492516 0.767773 0.146 Uiso 1 1 calc GR . . . .
C1 C 0.0896(5) 0.2834(8) 0.7963(2) 0.114(3) Uani 1 1 d . . . . .
H1A H 0.140677 0.338371 0.807482 0.171 Uiso 1 1 calc GR . . . .
H1B H 0.125965 0.223385 0.811763 0.171 Uiso 1 1 calc GR . . . .
H1C H 0.010474 0.291663 0.815575 0.171 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
S2 O2 1.434(3) . ?
S2 O3 1.437(3) . ?
S2 C5 1.756(3) . ?
S2 C8 1.788(3) . ?
S1 C15 1.772(4) . ?
S1 C23 1.789(3) . ?
O4 C2 1.359(5) . ?
O4 C1 1.420(6) . ?
N2 C23 1.276(5) . ?
N2 C22 1.399(5) . ?
N1 C24 1.412(5) . ?
N1 C23 1.358(5) . ?
C5 C6 1.379(5) . ?
C5 C4 1.388(5) . ?
C24 C29 1.393(5) . ?
C24 C25 1.386(6) . ?
C17 C15 1.478(5) . ?
C17 C22 1.398(5) . ?
C17 C18 1.399(6) . ?
C15 C8 1.349(5) . ?
C2 C7 1.378(5) . ?
C2 C3 1.384(5) . ?
C22 C21 1.405(5) . ?
C9 C16 1.393(5) . ?
C9 C8 1.484(5) . ?
C9 C10 1.397(5) . ?
C6 C7 1.386(5) . ?
C4 C3 1.368(5) . ?
C16 C14 1.375(6) . ?
C29 C28 1.380(6) . ?
C27 C26 1.359(7) . ?
C27 C28 1.382(7) . ?
C21 C20 1.366(6) . ?
C26 C25 1.383(6) . ?
C20 C19 1.359(7) . ?
C19 C18 1.386(6) . ?
C10 C11 1.376(6) . ?
C11 C12 1.393(7) . ?
C12 C14 1.377(7) . ?
C12 C13 1.509(7) . ?

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 S2 O3 118.06(17) . . ?
O2 S2 C5 108.64(16) . . ?
O2 S2 C8 109.08(16) . . ?
O3 S2 C5 107.56(16) . . ?
O3 S2 C8 106.90(16) . . ?
C5 S2 C8 105.95(16) . . ?
C15 S1 C23 97.96(16) . . ?
C2 O4 C1 117.7(3) . . ?
C23 N2 C22 120.0(3) . . ?
C23 N1 C24 127.7(3) . . ?
C6 C5 S2 119.5(3) . . ?
C6 C5 C4 121.0(3) . . ?
C4 C5 S2 119.5(3) . . ?
C29 C24 N1 122.6(3) . . ?
C25 C24 N1 118.5(3) . . ?
C25 C24 C29 118.9(4) . . ?
C22 C17 C15 120.3(3) . . ?
C22 C17 C18 118.9(3) . . ?
C18 C17 C15 120.7(3) . . ?
C17 C15 S1 114.2(2) . . ?
C8 C15 S1 123.6(3) . . ?
C8 C15 C17 122.1(3) . . ?
O4 C2 C7 124.3(3) . . ?
O4 C2 C3 115.5(3) . . ?
C7 C2 C3 120.1(3) . . ?
N2 C23 S1 126.7(3) . . ?
N2 C23 N1 123.4(3) . . ?
N1 C23 S1 109.9(2) . . ?
N2 C22 C21 116.3(3) . . ?
C17 C22 N2 124.7(3) . . ?
C17 C22 C21 118.9(3) . . ?
C16 C9 C8 118.5(3) . . ?
C16 C9 C10 117.8(3) . . ?
C10 C9 C8 123.7(3) . . ?
C5 C6 C7 119.6(3) . . ?
C3 C4 C5 118.7(3) . . ?
C14 C16 C9 120.9(4) . . ?
C15 C8 S2 121.2(3) . . ?
C15 C8 C9 124.2(3) . . ?
C9 C8 S2 114.1(2) . . ?
C28 C29 C24 119.6(4) . . ?
C26 C27 C28 119.0(4) . . ?
C20 C21 C22 120.9(4) . . ?
C27 C26 C25 121.2(4) . . ?
C19 C20 C21 120.2(4) . . ?
C26 C25 C24 120.2(4) . . ?
C20 C19 C18 120.8(4) . . ?
C2 C7 C6 119.6(3) . . ?
C4 C3 C2 121.0(3) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 122.0(4) . . ?
C11 C12 C13 120.9(5) . . ?
C14 C12 C11 117.2(4) . . ?
C14 C12 C13 121.9(5) . . ?
C19 C18 C17 120.1(4) . . ?
C29 C28 C27 121.1(4) . . ?
C16 C14 C12 121.8(4) . . ?

_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 -0.170 0.081 -0.166 210.9 43.8 ?
2 0.330 0.419 0.166 210.9 43.7 ?
3 0.170 0.581 0.666 210.9 43.4 ?
4 -0.330 0.919 0.334 210.9 44.3 ?

_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.768
