# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_16648_auto
_database_code_depnum_ccdc_archive 'CCDC 2522953'
loop_
_audit_author_name
_audit_author_address
'Ke. Zhang'
;Sun Yat sen University
China
;
_audit_update_record             
;
2026-01-15 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 Br N O3 S'
_chemical_formula_sum            'C23 H20 Br N O3 S'
_chemical_formula_weight         470.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNOSBr
_chemical_oxdiff_usercomment     FeCNO
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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.2174(5)
_cell_length_b                   6.40050(10)
_cell_length_c                   28.2263(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.448(2)
_cell_angle_gamma                90
_cell_volume                     4179.62(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18108
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6990
_cell_measurement_theta_min      3.3830
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23568
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.618
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 129.00   0.50    0.05    --  107.60  29.00 -84.00   62
  2  ω    133.00 169.00   0.50    0.05    --  107.60  29.00 -84.00   72
  3  ω    142.00 167.00   0.50    0.05    --  107.60  45.00 -30.00   50
  4  ω     96.00 139.00   0.50    0.05    --  107.60  45.00 -30.00   86
  5  ω     96.00 126.00   0.50    0.05    --  107.60  15.00-180.00   60
  6  ω    139.00 164.00   0.50    0.05    --  107.60  15.00-180.00   50
  7  ω     66.00 122.00   0.50    0.05    --   46.59  29.00 -84.00  112
  8  ω     57.00 100.00   0.50    0.05    --  107.60 -95.00  90.00   86
  9  ω     74.00 111.00   0.50    0.05    --  107.60-125.00  90.00   74
 10  ω     67.00 105.00   0.50    0.05    --  107.60 -95.00 -30.00   76
 11  ω     40.00  98.00   0.50    0.05    --  107.60 -95.00 -90.00  116
 12  ω     35.00  61.00   0.50    0.05    --  107.60 -95.00-150.00   52
 13  ω     70.00  95.00   0.50    0.05    --  107.60 -95.00-150.00   50
 14  ω     44.00  91.00   0.50    0.05    --  107.60 -77.00-180.00   94
 15  ω    -27.00  -1.00   0.50    0.05    --   46.59 -29.00 114.00   52
 16  ω    -12.00  23.00   0.50    0.05    --   46.59 -19.00 120.00   70
 17  ω    -55.00  24.00   0.50    0.05    --  -46.59  57.00 -60.00  158
 18  ω    -36.00  12.00   0.50    0.05    --  -46.59  29.00 -84.00   96
 19  ω    -28.00  22.00   0.50    0.05    --  -46.59  19.00  60.00  100
 20  ω   -106.00 -80.00   0.50    0.05    --  -97.00 105.00 162.90   52
 21  ω    -93.00 -45.00   0.50    0.05    --  -46.59 125.00  90.00   96
 22  ω    -99.00 -46.00   0.50    0.05    --  -97.00 125.00  90.00  106
 23  ω   -111.00 -38.00   0.50    0.05    --  -97.00 125.00 -30.00  146
 24  ω    -78.00 -53.00   0.50    0.05    --  -97.00 125.00-180.00   50
 25  ω   -112.00 -86.00   0.50    0.05    --  -97.00 125.00-180.00   52
 26  ω    -55.00 -25.00   0.50    0.05    --  -97.00  77.00   0.00   60
 27  ω    -67.00 -34.00   0.50    0.05    --  -97.00  61.00 -30.00   66
 28  ω    -72.00 -25.00   0.50    0.05    --  -97.00  61.00-120.00   94
 29  ω    -54.00 -24.00   0.50    0.05    --  -97.00  45.00-150.00   60
 30  ω   -106.00 -61.00   0.50    0.05    --  -97.00  77.00   0.00   90
 31  ω    -53.00 -27.00   0.50    0.05    --  -97.00  45.00   0.00   52
 32  ω    -74.00 -27.00   0.50    0.05    --  -97.00  61.00  90.00   94
 33  ω    -74.00 -24.00   0.50    0.05    --  -97.00  61.00 120.00  100
 34  ω    -51.00 -26.00   0.50    0.05    --  -97.00  45.00 120.00   50
 35  ω    -53.00 -25.00   0.50    0.05    --  -97.00  45.00  90.00   56
 36  ω   -171.00 -95.00   0.50    0.05    --  -97.00 -15.00   0.00  152
 37  ω   -164.00 -77.00   0.50    0.05    --  -97.00 -77.00 -90.00  174
 38  ω   -171.00 -82.00   0.50    0.05    --  -97.00 -29.00 114.00  178
 39  ω   -102.00 -39.00   0.50    0.05    --  -46.59 -29.00 114.00  126
;
_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      -0.0186320000
_diffrn_orient_matrix_UB_12      -0.1943992000
_diffrn_orient_matrix_UB_13      0.0217146000
_diffrn_orient_matrix_UB_21      0.0565593000
_diffrn_orient_matrix_UB_22      -0.1107626000
_diffrn_orient_matrix_UB_23      0.0060280000
_diffrn_orient_matrix_UB_31      0.0298083000
_diffrn_orient_matrix_UB_32      0.0887780000
_diffrn_orient_matrix_UB_33      0.0550592000
_diffrn_oxdiff_digest_frames     
;
017f3c3ef254fbc59cda717250af72be0d000708ff6
;
_diffrn_oxdiff_digest_hkl        
;
433681bea52f366fd05e6135243801544033f5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4006
_reflns_number_total             4201
_reflns_odcompleteness_completeness 99.71
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.050
_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)+(0.0464P)²+7.2697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0964
_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.a Ternary CH refined with riding coordinates:
 C007(H007)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00F(H00F), C00H(H00H), C00J(H00J),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S)
2.c Idealised Me refined as rotating group:
 C00Q(H00C,H00E,H00G), C00T(H00I,H00L,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br01 Br 0.54478(2) 0.23717(5) 0.71867(2) 0.06070(13) Uani 1 1 d . . . . .
S002 S 0.58068(3) 0.78262(8) 0.49088(2) 0.03664(14) Uani 1 1 d . . . . .
O003 O 0.53141(8) 0.7380(3) 0.50196(6) 0.0460(4) Uani 1 1 d . . . . .
O004 O 0.72353(8) 0.8720(2) 0.55352(6) 0.0479(4) Uani 1 1 d . . . . .
O005 O 0.59646(9) 0.9926(2) 0.48505(6) 0.0518(5) Uani 1 1 d . . . . .
N006 N 0.63736(8) 0.6844(2) 0.54020(6) 0.0309(4) Uani 1 1 d . . . . .
C007 C 0.64462(9) 0.4627(3) 0.55839(7) 0.0272(4) Uani 1 1 d . . . . .
H007 H 0.6307 0.3629 0.5287 0.033 Uiso 1 1 calc R . . . .
C008 C 0.61880(8) 0.4142(3) 0.59672(6) 0.0249(4) Uani 1 1 d . . . . .
C009 C 0.74667(8) 0.4758(3) 0.63563(7) 0.0266(4) Uani 1 1 d . . . . .
C00A C 0.61822(8) 0.5595(3) 0.63319(7) 0.0285(4) Uani 1 1 d . . . . .
H00A H 0.6332 0.6957 0.6333 0.034 Uiso 1 1 calc R . . . .
C00B C 0.54748(8) 0.4457(3) 0.42735(7) 0.0307(4) Uani 1 1 d . . . . .
H00B H 0.5252 0.4059 0.4463 0.037 Uiso 1 1 calc R . . . .
C00C C 0.71223(9) 0.4999(3) 0.57843(7) 0.0289(4) Uani 1 1 d . . . . .
C00D C 0.59603(8) 0.5076(3) 0.66931(7) 0.0331(4) Uani 1 1 d . . . . .
H00D H 0.5953 0.6075 0.6940 0.040 Uiso 1 1 calc R . . . .
C00E C 0.57848(9) 0.6303(3) 0.43845(7) 0.0309(4) Uani 1 1 d . . . . .
C00F C 0.54940(8) 0.3199(3) 0.38814(7) 0.0311(4) Uani 1 1 d . . . . .
H00F H 0.5282 0.1927 0.3804 0.037 Uiso 1 1 calc R . . . .
C00G C 0.57483(9) 0.3073(4) 0.66891(8) 0.0360(5) Uani 1 1 d . . . . .
C00H C 0.75301(9) 0.2779(3) 0.65787(8) 0.0326(4) Uani 1 1 d . . . . .
H00H H 0.7369 0.1600 0.6366 0.039 Uiso 1 1 calc R . . . .
C00I C 0.69681(10) 0.7222(3) 0.55706(7) 0.0326(4) Uani 1 1 d . . . . .
C00J C 0.77123(9) 0.6458(3) 0.66747(8) 0.0317(4) Uani 1 1 d . . . . .
H00J H 0.7677 0.7816 0.6530 0.038 Uiso 1 1 calc R . . . .
C00K C 0.59638(9) 0.2156(3) 0.59674(8) 0.0326(4) Uani 1 1 d . . . . .
H00K H 0.5960 0.1161 0.5716 0.039 Uiso 1 1 calc R . . . .
C00L C 0.58134(9) 0.3745(4) 0.35993(7) 0.0350(4) Uani 1 1 d . . . . .
C00M C 0.80088(9) 0.6181(3) 0.72045(8) 0.0385(5) Uani 1 1 d . . . . .
H00M H 0.8175 0.7352 0.7419 0.046 Uiso 1 1 calc R . . . .
C00N C 0.78238(10) 0.2512(3) 0.71044(9) 0.0380(5) Uani 1 1 d . . . . .
H00N H 0.7863 0.1155 0.7251 0.046 Uiso 1 1 calc R . . . .
C00O C 0.57456(9) 0.1616(4) 0.63306(9) 0.0390(5) Uani 1 1 d . . . . .
H00O H 0.5596 0.0254 0.6332 0.047 Uiso 1 1 calc R . . . .
C00P C 0.80621(9) 0.4217(4) 0.74194(8) 0.0395(5) Uani 1 1 d . . . . .
H00P H 0.8261 0.4035 0.7782 0.047 Uiso 1 1 calc R . . . .
C00Q C 0.73857(12) 0.3840(3) 0.54545(9) 0.0427(5) Uani 1 1 d . . . . .
H00C H 0.7401 0.2341 0.5529 0.064 Uiso 1 1 calc GR . . . .
H00E H 0.7778 0.4362 0.5536 0.064 Uiso 1 1 calc GR . . . .
H00G H 0.7147 0.4078 0.5088 0.064 Uiso 1 1 calc GR . . . .
C00R C 0.61088(12) 0.6910(4) 0.41099(9) 0.0465(6) Uani 1 1 d . . . . .
H00R H 0.6321 0.8180 0.4190 0.056 Uiso 1 1 calc R . . . .
C00S C 0.61175(11) 0.5632(4) 0.37180(9) 0.0500(6) Uani 1 1 d . . . . .
H00S H 0.6335 0.6046 0.3525 0.060 Uiso 1 1 calc R . . . .
C00T C 0.58276(12) 0.2353(4) 0.31728(10) 0.0506(6) Uani 1 1 d . . . . .
H00I H 0.5616 0.1060 0.3164 0.076 Uiso 1 1 calc GR . . . .
H00L H 0.6230 0.2017 0.3237 0.076 Uiso 1 1 calc GR . . . .
H00Q H 0.5647 0.3077 0.2841 0.076 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
Br01 C00G 1.896(2) . ?
S002 O003 1.426(2) . ?
S002 O005 1.4296(17) . ?
S002 N006 1.6711(18) . ?
S002 C00E 1.7545(19) . ?
O004 C00I 1.199(3) . ?
N006 C007 1.495(2) . ?
N006 C00I 1.402(3) . ?
C007 C008 1.500(2) . ?
C007 C00C 1.586(3) . ?
C008 C00A 1.392(3) . ?
C008 C00K 1.391(3) . ?
C009 C00C 1.506(3) . ?
C009 C00H 1.394(3) . ?
C009 C00J 1.390(3) . ?
C00A C00D 1.384(3) . ?
C00B C00E 1.382(3) . ?
C00B C00F 1.385(3) . ?
C00C C00I 1.534(3) . ?
C00C C00Q 1.533(3) . ?
C00D C00G 1.388(3) . ?
C00E C00R 1.387(3) . ?
C00F C00L 1.384(3) . ?
C00G C00O 1.374(3) . ?
C00H C00N 1.380(3) . ?
C00J C00M 1.392(3) . ?
C00K C00O 1.386(3) . ?
C00L C00S 1.398(3) . ?
C00L C00T 1.510(3) . ?
C00M C00P 1.379(3) . ?
C00N C00P 1.385(3) . ?
C00R C00S 1.383(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
O003 S002 O005 121.37(11) . . ?
O003 S002 N006 105.86(9) . . ?
O003 S002 C00E 109.63(10) . . ?
O005 S002 N006 105.33(10) . . ?
O005 S002 C00E 110.00(9) . . ?
N006 S002 C00E 102.89(9) . . ?
C007 N006 S002 126.18(13) . . ?
C00I N006 S002 131.52(13) . . ?
C00I N006 C007 94.52(15) . . ?
N006 C007 C008 114.52(15) . . ?
N006 C007 C00C 86.97(13) . . ?
C008 C007 C00C 119.16(14) . . ?
C00A C008 C007 122.05(16) . . ?
C00K C008 C007 118.84(17) . . ?
C00K C008 C00A 119.08(17) . . ?
C00H C009 C00C 119.32(17) . . ?
C00J C009 C00C 122.10(17) . . ?
C00J C009 C00H 118.56(18) . . ?
C00D C00A C008 120.73(18) . . ?
C00E C00B C00F 118.79(18) . . ?
C009 C00C C007 116.50(14) . . ?
C009 C00C C00I 117.67(15) . . ?
C009 C00C C00Q 113.38(18) . . ?
C00I C00C C007 86.03(15) . . ?
C00Q C00C C007 112.02(16) . . ?
C00Q C00C C00I 108.26(15) . . ?
C00A C00D C00G 118.86(19) . . ?
C00B C00E S002 119.42(15) . . ?
C00B C00E C00R 121.24(19) . . ?
C00R C00E S002 119.22(16) . . ?
C00L C00F C00B 121.76(19) . . ?
C00D C00G Br01 118.60(17) . . ?
C00O C00G Br01 119.91(17) . . ?
C00O C00G C00D 121.49(19) . . ?
C00N C00H C009 120.86(19) . . ?
O004 C00I N006 132.1(2) . . ?
O004 C00I C00C 135.4(2) . . ?
N006 C00I C00C 92.47(15) . . ?
C009 C00J C00M 120.39(19) . . ?
C00O C00K C008 120.6(2) . . ?
C00F C00L C00S 118.01(19) . . ?
C00F C00L C00T 120.9(2) . . ?
C00S C00L C00T 121.1(2) . . ?
C00P C00M C00J 120.3(2) . . ?
C00H C00N C00P 120.2(2) . . ?
C00G C00O C00K 119.2(2) . . ?
C00M C00P C00N 119.64(19) . . ?
C00S C00R C00E 118.8(2) . . ?
C00R C00S C00L 121.4(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 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.535
