# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_a21060402a0179
_database_code_depnum_ccdc_archive 'CCDC 2095901'
loop_
_audit_author_name
_audit_author_address
'Lan jianyong'
;Sun YATSEN University 
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_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         'C19 H17 F3 N2 O S'
_chemical_formula_sum            'C19 H17 F3 N2 O S'
_chemical_formula_weight         378.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONFS
_chemical_oxdiff_usercomment     CF3-1
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.79170(18)
_cell_length_b                   10.2470(2)
_cell_length_c                   19.1126(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.050(2)
_cell_angle_gamma                90
_cell_volume                     1704.86(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.7890
_cell_measurement_theta_min      4.5890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.942
_diffrn_reflns_theta_min         4.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -19.00   1.00    1.00    --  -41.14 -38.00 -90.00   88
  2  ω   -109.00 -26.00   1.00    1.00    --  -41.14 -38.00-180.00   83
  3  ω    -86.00 -53.00   1.00    1.00    --  -41.14 125.00 -90.00   33
  4  ω     84.00 178.00   1.00    1.33    --  105.29  30.00 -60.00   94
  5  ω    118.00 163.00   1.00    1.33    --  105.29 125.00 150.00   45
  6  ω     80.00 177.00   1.00    1.33    --  105.29  30.00  30.00   97
  7  ω     40.00 105.00   1.00    1.33    --  105.29 -94.00-180.00   65
  8  ω     23.00 106.00   1.00    1.33    --  105.29 -94.00  90.00   83
  9  ω    150.00 177.00   1.00    1.33    --  105.29  77.00 -90.00   27
 10  ω    113.00 160.00   1.00    1.33    --  105.29 125.00-120.00   47
;
_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      0.1759175000
_diffrn_orient_matrix_UB_12      0.0043376000
_diffrn_orient_matrix_UB_13      0.0026771000
_diffrn_orient_matrix_UB_21      0.0191504000
_diffrn_orient_matrix_UB_22      -0.0054437000
_diffrn_orient_matrix_UB_23      0.0813255000
_diffrn_orient_matrix_UB_31      0.0043350000
_diffrn_orient_matrix_UB_32      -0.1501285000
_diffrn_orient_matrix_UB_33      -0.0027826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3065
_reflns_number_total             3320
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.066
_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)+(0.0432P)²+1.0727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), N2(H2)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
C1 C 0.5710(2) 0.68232(19) 0.58466(10) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.6416(2) 0.55970(18) 0.59381(10) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.7040(2) 0.5025(2) 0.53783(10) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.7503 0.4208 0.5431 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6956(2) 0.5690(2) 0.47487(11) 0.0311(4) Uani 1 1 d . . . . .
H4 H 0.7360 0.5312 0.4372 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6273(2) 0.6928(2) 0.46653(11) 0.0330(5) Uani 1 1 d . . . . .
H5 H 0.6248 0.7366 0.4238 0.040 Uiso 1 1 calc R . . . .
C6 C 0.5635(2) 0.7505(2) 0.52107(11) 0.0298(4) Uani 1 1 d . . . . .
H6 H 0.5171 0.8321 0.5155 0.036 Uiso 1 1 calc R . . . .
C7 C 0.56959(19) 0.57689(17) 0.69948(10) 0.0203(4) Uani 1 1 d . . . . .
C8 C 0.55327(19) 0.54294(17) 0.77489(9) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.5184 0.6201 0.7984 0.024 Uiso 1 1 calc R . . . .
C9 C 0.43482(19) 0.43104(17) 0.77707(10) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.4750 0.3534 0.7559 0.024 Uiso 1 1 calc R . . . .
C10 C 0.41185(19) 0.39683(17) 0.85210(10) 0.0209(4) Uani 1 1 d . . . . .
C11 C 0.3295(2) 0.47893(19) 0.89098(10) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.2870 0.5555 0.8708 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3104(3) 0.4471(2) 0.95987(11) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.2553 0.5025 0.9856 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3730(3) 0.3331(2) 0.99030(11) 0.0362(5) Uani 1 1 d . . . . .
H13 H 0.3598 0.3118 1.0364 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4551(3) 0.2511(2) 0.95212(12) 0.0346(5) Uani 1 1 d . . . . .
H14 H 0.4973 0.1746 0.9725 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4748(2) 0.28284(19) 0.88324(11) 0.0281(4) Uani 1 1 d . . . . .
H15 H 0.5304 0.2274 0.8578 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7074(2) 0.49715(18) 0.81486(10) 0.0232(4) Uani 1 1 d . . . . .
H16A H 0.6898 0.4623 0.8602 0.028 Uiso 1 1 calc R . . . .
H16B H 0.7459 0.4265 0.7885 0.028 Uiso 1 1 calc R . . . .
C17 C 0.8286(2) 0.60048(19) 0.82725(10) 0.0257(4) Uani 1 1 d . . . . .
C18 C 0.1930(2) 0.37204(18) 0.70646(9) 0.0223(4) Uani 1 1 d . . . . .
C19 C 0.0423(2) 0.4169(2) 0.66651(11) 0.0309(4) Uani 1 1 d . . . . .
H19A H 0.0258 0.3751 0.6211 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.0446 0.5098 0.6603 0.046 Uiso 1 1 calc GR . . . .
H19C H -0.0395 0.3943 0.6927 0.046 Uiso 1 1 calc GR . . . .
F1 F 0.87630(17) 0.64412(16) 0.76857(7) 0.0547(4) Uani 1 1 d . . . . .
F2 F 0.78212(15) 0.70506(13) 0.85958(8) 0.0437(3) Uani 1 1 d . . . . .
F3 F 0.95363(14) 0.55679(14) 0.86869(9) 0.0501(4) Uani 1 1 d . . . . .
N1 N 0.64030(17) 0.50239(15) 0.65977(8) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.28991(16) 0.46587(14) 0.73448(8) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.2663 0.5467 0.7272 0.025 Uiso 1 1 calc R . . . .
O1 O 0.22620(16) 0.25482(13) 0.71245(8) 0.0290(3) Uani 1 1 d . . . . .
S1 S 0.49594(5) 0.72326(4) 0.66117(2) 0.02509(15) Uani 1 1 d . . . . .


_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
C1 C2 1.401(3) . ?
C1 C6 1.395(3) . ?
C1 S1 1.7379(19) . ?
C2 C3 1.398(3) . ?
C2 N1 1.392(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.509(2) . ?
C7 N1 1.295(2) . ?
C7 S1 1.7528(18) . ?
C8 H8 0.9800 . ?
C8 C9 1.554(2) . ?
C8 C16 1.533(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.517(2) . ?
C9 N2 1.457(2) . ?
C10 C11 1.391(3) . ?
C10 C15 1.390(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.497(3) . ?
C17 F1 1.329(2) . ?
C17 F2 1.330(2) . ?
C17 F3 1.339(2) . ?
C18 C19 1.506(3) . ?
C18 N2 1.345(2) . ?
C18 O1 1.238(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2 H2 0.8600 . ?

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
C2 C1 S1 108.97(14) . . ?
C6 C1 C2 121.58(18) . . ?
C6 C1 S1 129.41(16) . . ?
C3 C2 C1 119.66(18) . . ?
N1 C2 C1 115.58(16) . . ?
N1 C2 C3 124.75(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.91(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.09(19) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.87(19) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 121.1 . . ?
C5 C6 C1 117.88(19) . . ?
C5 C6 H6 121.1 . . ?
C8 C7 S1 121.15(13) . . ?
N1 C7 C8 122.78(16) . . ?
N1 C7 S1 116.05(14) . . ?
C7 C8 H8 109.3 . . ?
C7 C8 C9 110.46(14) . . ?
C7 C8 C16 110.55(14) . . ?
C9 C8 H8 109.3 . . ?
C16 C8 H8 109.3 . . ?
C16 C8 C9 108.05(14) . . ?
C8 C9 H9 107.8 . . ?
C10 C9 C8 111.99(14) . . ?
C10 C9 H9 107.8 . . ?
N2 C9 C8 109.95(14) . . ?
N2 C9 H9 107.8 . . ?
N2 C9 C10 111.29(14) . . ?
C11 C10 C9 120.89(16) . . ?
C15 C10 C9 120.08(16) . . ?
C15 C10 C11 119.02(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.35(18) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.11(19) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.47(19) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C8 C16 H16A 108.5 . . ?
C8 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C8 114.97(15) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
F1 C17 C16 113.97(16) . . ?
F1 C17 F2 105.95(17) . . ?
F1 C17 F3 106.36(16) . . ?
F2 C17 C16 112.67(15) . . ?
F2 C17 F3 105.96(16) . . ?
F3 C17 C16 111.36(16) . . ?
N2 C18 C19 116.57(16) . . ?
O1 C18 C19 121.48(17) . . ?
O1 C18 N2 121.95(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 N1 C2 110.32(15) . . ?
C9 N2 H2 119.9 . . ?
C18 N2 C9 120.18(15) . . ?
C18 N2 H2 119.9 . . ?
C1 S1 C7 89.04(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.86 2.42 3.139(2) 141.4 2_556

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
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 N1 C7 1.0(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C1 S1 C7 1.69(13) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C2 N1 C7 -177.61(17) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C6 C1 C2 N1 -179.74(17) . . . . ?
C6 C1 S1 C7 179.32(19) . . . . ?
C7 C8 C9 C10 -178.34(14) . . . . ?
C7 C8 C9 N2 -54.07(19) . . . . ?
C7 C8 C16 C17 67.8(2) . . . . ?
C8 C7 N1 C2 -178.24(15) . . . . ?
C8 C7 S1 C1 177.42(14) . . . . ?
C8 C9 C10 C11 73.7(2) . . . . ?
C8 C9 C10 C15 -105.62(19) . . . . ?
C8 C9 N2 C18 154.76(16) . . . . ?
C8 C16 C17 F1 -66.2(2) . . . . ?
C8 C16 C17 F2 54.5(2) . . . . ?
C8 C16 C17 F3 173.43(16) . . . . ?
C9 C8 C16 C17 -171.22(15) . . . . ?
C9 C10 C11 C12 -179.45(18) . . . . ?
C9 C10 C15 C14 179.60(18) . . . . ?
C10 C9 N2 C18 -80.6(2) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C16 C8 C9 C10 60.62(18) . . . . ?
C16 C8 C9 N2 -175.11(14) . . . . ?
C19 C18 N2 C9 176.81(16) . . . . ?
N1 C2 C3 C4 179.05(17) . . . . ?
N1 C7 C8 C9 -73.0(2) . . . . ?
N1 C7 C8 C16 46.5(2) . . . . ?
N1 C7 S1 C1 -1.32(14) . . . . ?
N2 C9 C10 C11 -49.8(2) . . . . ?
N2 C9 C10 C15 130.86(17) . . . . ?
O1 C18 N2 C9 -3.9(3) . . . . ?
S1 C1 C2 C3 176.76(14) . . . . ?
S1 C1 C2 N1 -1.9(2) . . . . ?
S1 C1 C6 C5 -176.92(15) . . . . ?
S1 C7 C8 C9 108.33(15) . . . . ?
S1 C7 C8 C16 -132.13(14) . . . . ?
S1 C7 N1 C2 0.47(19) . . . . ?

_olex2_date_sample_data_collection 2021-06-04
_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.802
