# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_878lxm-scf2d_auto
_database_code_depnum_ccdc_archive 'CCDC 2267115'
loop_
_audit_author_name
_audit_author_address
'Jun Xu'
;Tianjin University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 F2 N O3 S2'
_chemical_formula_sum            'C23 H17 F2 N O3 S2'
_chemical_formula_weight         457.49
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.09300(10)
_cell_length_b                   19.0071(2)
_cell_length_c                   8.60340(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.2530(10)
_cell_angle_gamma                90
_cell_volume                     2075.14(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21616
_cell_measurement_temperature    301.54(10)
_cell_measurement_theta_max      75.2800
_cell_measurement_theta_min      2.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.274
_diffrn_reflns_theta_min         4.189
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.54(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  71.00   0.50    0.05    --   45.63 -77.00 150.00  194
  2  ω     37.00  64.00   0.50    0.05    --  104.81 -61.00  90.00   54
  3  ω     32.00 102.00   0.50    0.05    --  104.81 -77.00-120.00  140
  4  ω    -26.00  64.00   0.50    0.05    --   45.63 -61.00-149.00  180
  5  ω     32.00  68.00   0.50    0.05    --  104.81 -61.00-149.00   72
  6  ω     33.00  67.00   0.50    0.05    --  104.81 -61.00 150.00   68
  7  ω     86.00 175.00   0.50    0.05    --  104.81  61.00 -11.00  178
  8  ω     84.00 175.00   0.50    0.05    --  104.81  15.00 -90.00  182
  9  ω     86.00 175.00   0.50    0.05    --  104.81  61.00 -90.00  178
 10  ω     86.00 172.00   0.50    0.05    --  104.81  61.00 150.00  172
 11  ω     88.00 175.00   0.50    0.05    --  104.81  45.00 120.00  174
 12  ω     27.00 119.00   0.50    0.05    --   45.63  61.00 -11.00  184
 13  ω     29.00 119.00   0.50    0.05    --   45.63  57.00  60.00  180
 14  ω     27.00 123.00   0.50    0.05    --   45.63  19.00-180.00  192
 15  ω     17.00  93.00   0.50    0.05    --   45.63-125.00  30.00  152
 16  ω    -29.00  32.00   0.50    0.05    --  -45.63  19.00 -30.00  122
 17  ω    -64.00  28.00   0.50    0.05    --  -45.63  61.00 -11.00  184
 18  ω   -108.00 -27.00   0.50    0.05    -- -100.00  77.00 -90.00  162
 19  ω   -108.00 -27.00   0.50    0.05    -- -100.00  77.00-150.00  162
 20  ω    -74.00 -27.00   0.50    0.05    -- -100.00  61.00 -11.00   94
 21  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00 -30.00   54
 22  ω   -108.00 -27.00   0.50    0.05    -- -100.00  77.00  60.00  162
 23  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00  30.00   54
 24  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00   0.00   54
 25  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00  60.00   54
 26  ω    -74.00 -27.00   0.50    0.05    -- -100.00  61.00 120.00   94
 27  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00 150.00   54
 28  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00 120.00   54
 29  ω   -177.00 -79.00   0.50    0.05    -- -100.00 -15.00  90.00  196
 30  ω   -173.00 -81.00   0.50    0.05    -- -100.00 -61.00 150.00  184
 31  ω   -173.00 -81.00   0.50    0.05    -- -100.00 -61.00 120.00  184
 32  ω   -173.00 -83.00   0.50    0.05    -- -100.00 -45.00  90.00  180
 33  ω   -173.00 -83.00   0.50    0.05    -- -100.00 -45.00  60.00  180
 34  ω   -175.00 -83.00   0.50    0.05    -- -100.00 -30.00 150.00  184
 35  ω   -175.00 -83.00   0.50    0.05    -- -100.00 -30.00  60.00  184
 36  ω   -173.00 -81.00   0.50    0.05    -- -100.00 -61.00 -60.00  184
 37  ω   -119.00 -27.00   0.50    0.05    --  -45.63 -61.00-149.00  184
 38  ω   -173.00 -81.00   0.50    0.05    -- -100.00 -61.00-149.00  184
 39  ω   -170.00 -82.00   0.50    0.05    -- -100.00-125.00-120.00  176
;
_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      0.1203073000
_diffrn_orient_matrix_UB_12      0.0095286000
_diffrn_orient_matrix_UB_13      0.0568248000
_diffrn_orient_matrix_UB_21      0.0046922000
_diffrn_orient_matrix_UB_22      -0.0580059000
_diffrn_orient_matrix_UB_23      0.1266022000
_diffrn_orient_matrix_UB_31      0.0156797000
_diffrn_orient_matrix_UB_32      -0.0558021000
_diffrn_orient_matrix_UB_33      -0.1219222000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3708
_reflns_number_total             4194
_reflns_odcompleteness_completeness 99.95
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.065
_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     281
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+1.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C59(H59), C50(H50), C56(H56), C60(H60), C57(H57), C35(H35), C15(H15),
 C17(H17), C20(H20), C22(H22), C24(H24), C26(H26), C28(H28)
2.c Idealised Me refined as rotating group:
 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
S47 S 0.78862(8) 0.39728(4) 0.26469(12) 0.0756(3) Uani 1 1 d . . . . .
S48 S 0.45159(7) 0.65123(5) 0.41121(12) 0.0783(3) Uani 1 1 d . . . . .
O49 O 0.66641(15) 0.51150(11) 0.3410(3) 0.0592(5) Uani 1 1 d . . . . .
O41 O 0.8334(2) 0.45841(16) 0.2085(4) 0.0895(8) Uani 1 1 d . . . . .
O44 O 0.8077(3) 0.33051(17) 0.2030(4) 0.1097(11) Uani 1 1 d . . . . .
N40 N 0.6601(3) 0.40338(15) 0.2239(4) 0.0731(7) Uani 1 1 d . . . . .
C38 C 0.6199(2) 0.57166(15) 0.3847(3) 0.0532(6) Uani 1 1 d . . . . .
C43 C 0.7037(2) 0.61987(15) 0.4678(4) 0.0543(6) Uani 1 1 d . . . . .
C39 C 0.6113(3) 0.45841(16) 0.2551(4) 0.0603(7) Uani 1 1 d . . . . .
C45 C 0.8367(3) 0.39404(16) 0.4743(4) 0.0641(8) Uani 1 1 d . . . . .
C46 C 0.5138(2) 0.57767(17) 0.3457(4) 0.0572(7) Uani 1 1 d . . . . .
C42 C 0.4982(3) 0.46481(18) 0.2042(4) 0.0642(8) Uani 1 1 d . . . . .
F53 F 0.3849(4) 0.6904(2) 0.1237(5) 0.1611(16) Uani 1 1 d . . . . .
C59 C 0.7972(2) 0.62274(17) 0.4177(4) 0.0625(7) Uani 1 1 d . . . . .
H59 H 0.804457 0.595555 0.331128 0.075 Uiso 1 1 calc R . . . .
C51 C 0.4486(2) 0.52271(18) 0.2539(4) 0.0618(7) Uani 1 1 d . . . . .
C50 C 0.8277(2) 0.33246(16) 0.5575(4) 0.0634(8) Uani 1 1 d . . . . .
H50 H 0.790385 0.294218 0.504601 0.076 Uiso 1 1 calc R . . . .
C56 C 0.8791(3) 0.66564(19) 0.4955(5) 0.0730(9) Uani 1 1 d . . . . .
H56 H 0.940978 0.667528 0.460835 0.088 Uiso 1 1 calc R . . . .
C60 C 0.8750(2) 0.32890(18) 0.7195(4) 0.0656(8) Uani 1 1 d . . . . .
H60 H 0.867617 0.288095 0.775415 0.079 Uiso 1 1 calc R . . . .
C57 C 0.8925(3) 0.45048(17) 0.5545(5) 0.0743(9) Uani 1 1 d . . . . .
H57 H 0.897937 0.491869 0.499451 0.089 Uiso 1 1 calc R . . . .
C37 C 0.9329(3) 0.38415(19) 0.8011(5) 0.0699(8) Uani 1 1 d . . . . .
C35 C 0.6955(3) 0.6607(2) 0.5969(4) 0.0730(9) Uani 1 1 d . . . . .
H35 H 0.633893 0.659532 0.632206 0.088 Uiso 1 1 calc R . . . .
C15 C 0.9394(3) 0.44555(19) 0.7134(5) 0.0776(10) Uani 1 1 d . . . . .
H15 H 0.976868 0.483887 0.765659 0.093 Uiso 1 1 calc R . . . .
C17 C 0.8692(3) 0.7054(2) 0.6238(5) 0.0845(11) Uani 1 1 d . . . . .
H17 H 0.924500 0.733861 0.677100 0.101 Uiso 1 1 calc R . . . .
F19 F 0.5299(3) 0.7265(2) 0.2188(7) 0.182(2) Uani 1 1 d . . . . .
C20 C 0.3378(3) 0.5260(2) 0.2071(5) 0.0803(10) Uani 1 1 d . . . . .
H20 H 0.303087 0.563502 0.240868 0.096 Uiso 1 1 calc R . . . .
C22 C 0.4392(3) 0.4128(2) 0.1048(5) 0.0823(10) Uani 1 1 d . . . . .
H22 H 0.472095 0.374588 0.070074 0.099 Uiso 1 1 calc R . . . .
C24 C 0.7773(4) 0.7031(2) 0.6736(5) 0.0911(12) Uani 1 1 d . . . . .
H24 H 0.770501 0.730429 0.760069 0.109 Uiso 1 1 calc R . . . .
C26 C 0.2812(3) 0.4754(3) 0.1139(6) 0.0926(12) Uani 1 1 d . . . . .
H26 H 0.208024 0.478113 0.085924 0.111 Uiso 1 1 calc R . . . .
C28 C 0.3300(4) 0.4203(3) 0.0600(6) 0.0960(13) Uani 1 1 d . . . . .
H28 H 0.289611 0.387121 -0.007750 0.115 Uiso 1 1 calc R . . . .
C30 C 0.9894(4) 0.3770(3) 0.9749(6) 0.0990(13) Uani 1 1 d . . . . .
H30A H 0.955763 0.341376 1.023818 0.148 Uiso 1 1 calc GR . . . .
H30B H 0.987091 0.421094 1.028470 0.148 Uiso 1 1 calc GR . . . .
H30C H 1.061428 0.364077 0.983430 0.148 Uiso 1 1 calc GR . . . .
C8 C 0.4367(5) 0.7133(3) 0.2563(7) 0.1136(16) Uani 1 1 d . . . . .
H8 H 0.405575 0.756861 0.284605 0.136 Uiso 1 1 calc R . . . .


_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
S47 O41 1.437(3) . ?
S47 O44 1.421(3) . ?
S47 N40 1.636(3) . ?
S47 C45 1.759(4) . ?
S48 C46 1.778(3) . ?
S48 C8 1.754(6) . ?
O49 C38 1.391(3) . ?
O49 C39 1.350(4) . ?
N40 C39 1.288(4) . ?
C38 C43 1.473(4) . ?
C38 C46 1.351(4) . ?
C43 C59 1.396(4) . ?
C43 C35 1.381(5) . ?
C39 C42 1.442(5) . ?
C45 C50 1.392(4) . ?
C45 C57 1.383(5) . ?
C46 C51 1.453(5) . ?
C42 C51 1.397(5) . ?
C42 C22 1.408(5) . ?
F53 C8 1.253(7) . ?
C59 H59 0.9300 . ?
C59 C56 1.382(5) . ?
C51 C20 1.408(4) . ?
C50 H50 0.9300 . ?
C50 C60 1.381(5) . ?
C56 H56 0.9300 . ?
C56 C17 1.370(6) . ?
C60 H60 0.9300 . ?
C60 C37 1.381(5) . ?
C57 H57 0.9300 . ?
C57 C15 1.357(6) . ?
C37 C15 1.404(5) . ?
C37 C30 1.502(6) . ?
C35 H35 0.9300 . ?
C35 C24 1.372(6) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C24 1.373(6) . ?
F19 C8 1.360(7) . ?
C20 H20 0.9300 . ?
C20 C26 1.351(6) . ?
C22 H22 0.9300 . ?
C22 C28 1.393(6) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.366(7) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C8 H8 0.9800 . ?

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
O41 S47 N40 110.72(16) . . ?
O41 S47 C45 107.47(18) . . ?
O44 S47 O41 118.2(2) . . ?
O44 S47 N40 104.4(2) . . ?
O44 S47 C45 107.46(18) . . ?
N40 S47 C45 108.17(16) . . ?
C8 S48 C46 105.2(2) . . ?
C39 O49 C38 123.5(2) . . ?
C39 N40 S47 123.3(3) . . ?
O49 C38 C43 108.6(2) . . ?
C46 C38 O49 119.6(3) . . ?
C46 C38 C43 131.7(3) . . ?
C59 C43 C38 118.7(3) . . ?
C35 C43 C38 123.0(3) . . ?
C35 C43 C59 118.3(3) . . ?
O49 C39 C42 118.3(3) . . ?
N40 C39 O49 119.7(3) . . ?
N40 C39 C42 122.0(3) . . ?
C50 C45 S47 120.2(3) . . ?
C57 C45 S47 119.8(3) . . ?
C57 C45 C50 119.8(3) . . ?
C38 C46 S48 120.7(2) . . ?
C38 C46 C51 120.3(3) . . ?
C51 C46 S48 118.9(2) . . ?
C51 C42 C39 119.6(3) . . ?
C51 C42 C22 120.8(3) . . ?
C22 C42 C39 119.6(4) . . ?
C43 C59 H59 119.7 . . ?
C56 C59 C43 120.6(3) . . ?
C56 C59 H59 119.7 . . ?
C42 C51 C46 118.5(3) . . ?
C42 C51 C20 118.1(3) . . ?
C20 C51 C46 123.4(3) . . ?
C45 C50 H50 120.4 . . ?
C60 C50 C45 119.1(3) . . ?
C60 C50 H50 120.4 . . ?
C59 C56 H56 120.0 . . ?
C17 C56 C59 119.9(4) . . ?
C17 C56 H56 120.0 . . ?
C50 C60 H60 119.0 . . ?
C50 C60 C37 122.0(3) . . ?
C37 C60 H60 119.0 . . ?
C45 C57 H57 119.9 . . ?
C15 C57 C45 120.1(3) . . ?
C15 C57 H57 119.9 . . ?
C60 C37 C15 117.2(4) . . ?
C60 C37 C30 120.8(4) . . ?
C15 C37 C30 122.0(4) . . ?
C43 C35 H35 119.6 . . ?
C24 C35 C43 120.7(4) . . ?
C24 C35 H35 119.6 . . ?
C57 C15 C37 121.8(3) . . ?
C57 C15 H15 119.1 . . ?
C37 C15 H15 119.1 . . ?
C56 C17 H17 120.1 . . ?
C56 C17 C24 119.9(4) . . ?
C24 C17 H17 120.1 . . ?
C51 C20 H20 119.5 . . ?
C26 C20 C51 121.0(4) . . ?
C26 C20 H20 119.5 . . ?
C42 C22 H22 121.0 . . ?
C28 C22 C42 117.9(4) . . ?
C28 C22 H22 121.0 . . ?
C35 C24 C17 120.6(4) . . ?
C35 C24 H24 119.7 . . ?
C17 C24 H24 119.7 . . ?
C20 C26 H26 119.6 . . ?
C20 C26 C28 120.9(4) . . ?
C28 C26 H26 119.6 . . ?
C22 C28 H28 119.4 . . ?
C26 C28 C22 121.2(4) . . ?
C26 C28 H28 119.4 . . ?
C37 C30 H30A 109.5 . . ?
C37 C30 H30B 109.5 . . ?
C37 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S48 C8 H8 110.8 . . ?
F53 C8 S48 113.1(5) . . ?
F53 C8 F19 99.5(6) . . ?
F53 C8 H8 110.8 . . ?
F19 C8 S48 111.4(4) . . ?
F19 C8 H8 110.8 . . ?

_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 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.734
