# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2233242'
loop_
_audit_author_name
_audit_author_address
vgvg
;erer
China
;
_audit_update_record             
;
2022-12-28 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 F N3 O S'
_chemical_formula_sum            'C21 H20 F N3 O S'
_chemical_formula_weight         381.46
_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 0.0181 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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   8.0518(2)
_cell_length_b                   17.6500(4)
_cell_length_c                   26.8891(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3821.32(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3810
_cell_measurement_theta_min      2.4870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.576
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  39.00   1.00    1.00    --  -40.73  19.00 -60.00  121
  2  ω     23.00  97.00   1.00    1.00    --   40.73-125.00-120.00   74
  3  ω     94.00 178.00   1.00    1.06    --  106.95 125.00-150.00   84
  4  ω     34.00 121.00   1.00    1.06    --  106.95-125.00-180.00   87
  5  ω     74.00 178.00   1.00    1.06    --  106.95  77.00  60.00  104
  6  ω     98.00 178.00   1.00    1.06    --  106.95  84.00 -67.00   80
  7  ω     31.00 135.00   1.00    1.06    --  106.95 -30.00 -90.00  104
  8  ω     94.00 178.00   1.00    1.06    --  106.95 125.00  60.00   84
  9  ω     79.00 137.00   1.00    1.06    --  106.95  30.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1013600000
_diffrn_orient_matrix_UB_12      0.0695028000
_diffrn_orient_matrix_UB_13      -0.0166854000
_diffrn_orient_matrix_UB_21      0.1339335000
_diffrn_orient_matrix_UB_22      -0.0188543000
_diffrn_orient_matrix_UB_23      0.0390094000
_diffrn_orient_matrix_UB_31      0.0918208000
_diffrn_orient_matrix_UB_32      -0.0492359000
_diffrn_orient_matrix_UB_33      -0.0385064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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                3497
_reflns_number_total             3807
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.036
_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)+(0.0930P)²+1.5625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1418
_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:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C12(H12), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_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
S1 S 0.29766(6) 0.77962(3) 0.32542(2) 0.03097(17) Uani 1 1 d . . . . .
F1 F 0.19469(14) 0.49401(7) 0.45111(4) 0.0356(3) Uani 1 1 d . . . . .
O1 O 0.7473(2) 0.56563(8) 0.25117(5) 0.0373(4) Uani 1 1 d . . . . .
N1 N 0.58048(18) 0.72015(7) 0.36339(5) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.47172(19) 0.65302(8) 0.30396(5) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.420338 0.643832 0.275709 0.026 Uiso 1 1 calc R U . . .
N3 N 0.6806(2) 0.47708(8) 0.30982(6) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.7672(2) 0.73228(10) 0.42558(6) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.8426(2) 0.76786(11) 0.46559(7) 0.0289(4) Uani 1 1 d . . . . .
H2A H 0.933795 0.744844 0.482153 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7821(3) 0.83824(12) 0.48114(7) 0.0336(4) Uani 1 1 d . . . . .
H3 H 0.833898 0.863480 0.508220 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6481(3) 0.87159(10) 0.45765(7) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.608307 0.919124 0.469183 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5700(2) 0.83686(9) 0.41739(6) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.478363 0.859801 0.401023 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6324(2) 0.76715(9) 0.40226(6) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.7984(2) 0.65295(9) 0.40448(6) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.7080(2) 0.66148(9) 0.35295(6) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.5896(2) 0.60101(9) 0.32750(5) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.6825(2) 0.54829(10) 0.29049(6) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.5036(2) 0.54334(9) 0.35995(6) 0.0186(3) Uani 1 1 d . . . . .
C12 C 0.3752(2) 0.55211(9) 0.39344(6) 0.0211(3) Uani 1 1 d . . . . .
H12 H 0.326609 0.600201 0.399758 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3208(2) 0.48713(10) 0.41740(6) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.3867(2) 0.41660(10) 0.40918(6) 0.0272(4) Uani 1 1 d . . . . .
H14 H 0.347625 0.374132 0.427463 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5118(2) 0.40779(10) 0.37371(7) 0.0283(4) Uani 1 1 d . . . . .
H15 H 0.557574 0.359385 0.366594 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5664(2) 0.47181(9) 0.34938(6) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.7547(3) 0.41178(12) 0.28516(9) 0.0444(6) Uani 1 1 d . . . . .
H17A H 0.825523 0.384435 0.308741 0.067 Uiso 1 1 calc R U . . .
H17B H 0.821752 0.428969 0.256911 0.067 Uiso 1 1 calc R U . . .
H17C H 0.666627 0.378032 0.273236 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8253(2) 0.69546(10) 0.31398(6) 0.0232(4) Uani 1 1 d . . . . .
H18A H 0.761764 0.709395 0.284274 0.035 Uiso 1 1 calc R U . . .
H18B H 0.910151 0.658042 0.305047 0.035 Uiso 1 1 calc R U . . .
H18C H 0.879076 0.740675 0.327709 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9832(2) 0.63400(11) 0.39933(7) 0.0321(4) Uani 1 1 d . . . . .
H19A H 1.038431 0.673686 0.379945 0.048 Uiso 1 1 calc R U . . .
H19B H 0.995585 0.585221 0.382323 0.048 Uiso 1 1 calc R U . . .
H19C H 1.033700 0.630971 0.432424 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7235(3) 0.59682(11) 0.44198(6) 0.0293(4) Uani 1 1 d . . . . .
H20A H 0.784805 0.599787 0.473397 0.044 Uiso 1 1 calc R U . . .
H20B H 0.731166 0.545273 0.428634 0.044 Uiso 1 1 calc R U . . .
H20C H 0.606634 0.609609 0.447822 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4515(2) 0.71741(9) 0.33123(6) 0.0209(3) 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
S1 C21 1.6627(18) . ?
F1 C13 1.366(2) . ?
O1 C10 1.218(2) . ?
N1 C6 1.399(2) . ?
N1 C8 1.485(2) . ?
N1 C21 1.352(2) . ?
N2 H2 0.8800 . ?
N2 C9 1.464(2) . ?
N2 C21 1.362(2) . ?
N3 C10 1.360(2) . ?
N3 C16 1.409(2) . ?
N3 C17 1.457(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.396(2) . ?
C1 C7 1.531(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C7 C8 1.572(2) . ?
C7 C19 1.531(2) . ?
C7 C20 1.537(2) . ?
C8 C9 1.586(2) . ?
C8 C18 1.533(2) . ?
C9 C10 1.554(2) . ?
C9 C11 1.509(2) . ?
C11 C12 1.380(2) . ?
C11 C16 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 C14 1.371(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C6 N1 C8 110.38(13) . . ?
C21 N1 C6 136.79(15) . . ?
C21 N1 C8 112.65(13) . . ?
C9 N2 H2 124.2 . . ?
C21 N2 H2 124.2 . . ?
C21 N2 C9 111.57(13) . . ?
C10 N3 C16 110.90(14) . . ?
C10 N3 C17 123.53(15) . . ?
C16 N3 C17 123.94(16) . . ?
C2 C1 C6 119.30(16) . . ?
C2 C1 C7 129.06(16) . . ?
C6 C1 C7 111.35(14) . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.83(18) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.91(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.31(17) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.5 . . ?
C6 C5 C4 116.98(17) . . ?
C6 C5 H5 121.5 . . ?
C1 C6 N1 107.85(14) . . ?
C5 C6 N1 129.48(16) . . ?
C5 C6 C1 122.67(15) . . ?
C1 C7 C8 99.39(12) . . ?
C1 C7 C20 106.38(14) . . ?
C19 C7 C1 113.11(15) . . ?
C19 C7 C8 113.01(14) . . ?
C19 C7 C20 107.45(15) . . ?
C20 C7 C8 117.27(14) . . ?
N1 C8 C7 102.71(12) . . ?
N1 C8 C9 97.78(12) . . ?
N1 C8 C18 106.41(13) . . ?
C7 C8 C9 126.44(13) . . ?
C18 C8 C7 110.76(13) . . ?
C18 C8 C9 109.80(12) . . ?
N2 C9 C8 98.87(12) . . ?
N2 C9 C10 114.24(13) . . ?
N2 C9 C11 112.05(14) . . ?
C10 C9 C8 112.95(13) . . ?
C11 C9 C8 118.69(12) . . ?
C11 C9 C10 100.79(12) . . ?
O1 C10 N3 124.65(17) . . ?
O1 C10 C9 127.69(16) . . ?
N3 C10 C9 107.65(13) . . ?
C12 C11 C9 130.21(15) . . ?
C12 C11 C16 120.55(15) . . ?
C16 C11 C9 109.12(14) . . ?
C11 C12 H12 121.7 . . ?
C11 C12 C13 116.57(15) . . ?
C13 C12 H12 121.7 . . ?
F1 C13 C12 118.01(16) . . ?
F1 C13 C14 118.37(15) . . ?
C14 C13 C12 123.62(16) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.38(15) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.61(16) . . ?
C16 C15 H15 121.2 . . ?
C11 C16 N3 109.39(14) . . ?
C15 C16 N3 128.38(15) . . ?
C15 C16 C11 122.13(16) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 S1 127.49(13) . . ?
N1 C21 N2 106.40(14) . . ?
N2 C21 S1 126.11(13) . . ?

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
F1 C13 C14 C15 177.86(16) . . . . ?
N1 C8 C9 N2 32.63(13) . . . . ?
N1 C8 C9 C10 153.78(13) . . . . ?
N1 C8 C9 C11 -88.60(16) . . . . ?
N2 C9 C10 O1 45.4(3) . . . . ?
N2 C9 C10 N3 -134.84(15) . . . . ?
N2 C9 C11 C12 -43.2(2) . . . . ?
N2 C9 C11 C16 132.71(14) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C7 C8 N1 -27.09(15) . . . . ?
C1 C7 C8 C9 -136.91(15) . . . . ?
C1 C7 C8 C18 86.19(15) . . . . ?
C2 C1 C6 N1 179.77(15) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C7 C8 -165.21(18) . . . . ?
C2 C1 C7 C19 -45.1(2) . . . . ?
C2 C1 C7 C20 72.6(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 N1 -179.58(17) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C6 N1 C8 C7 26.69(16) . . . . ?
C6 N1 C8 C9 156.89(12) . . . . ?
C6 N1 C8 C18 -89.74(15) . . . . ?
C6 N1 C21 S1 3.4(3) . . . . ?
C6 N1 C21 N2 -176.71(17) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 C7 C8 21.14(17) . . . . ?
C6 C1 C7 C19 141.23(16) . . . . ?
C6 C1 C7 C20 -101.05(16) . . . . ?
C7 C1 C2 C3 -173.80(17) . . . . ?
C7 C1 C6 N1 -5.89(19) . . . . ?
C7 C1 C6 C5 174.57(15) . . . . ?
C7 C8 C9 N2 144.78(15) . . . . ?
C7 C8 C9 C10 -94.07(18) . . . . ?
C7 C8 C9 C11 23.5(2) . . . . ?
C8 N1 C6 C1 -13.79(18) . . . . ?
C8 N1 C6 C5 165.71(17) . . . . ?
C8 N1 C21 S1 -171.10(12) . . . . ?
C8 N1 C21 N2 8.82(18) . . . . ?
C8 C9 C10 O1 -66.5(2) . . . . ?
C8 C9 C10 N3 113.19(15) . . . . ?
C8 C9 C11 C12 71.1(2) . . . . ?
C8 C9 C11 C16 -113.00(16) . . . . ?
C9 N2 C21 S1 -163.63(12) . . . . ?
C9 N2 C21 N1 16.45(18) . . . . ?
C9 C11 C12 C13 179.03(16) . . . . ?
C9 C11 C16 N3 -3.82(19) . . . . ?
C9 C11 C16 C15 179.49(16) . . . . ?
C10 N3 C16 C11 -6.3(2) . . . . ?
C10 N3 C16 C15 170.08(18) . . . . ?
C10 C9 C11 C12 -165.05(17) . . . . ?
C10 C9 C11 C16 10.84(17) . . . . ?
C11 C9 C10 O1 165.77(19) . . . . ?
C11 C9 C10 N3 -14.51(17) . . . . ?
C11 C12 C13 F1 179.47(14) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C11 C16 N3 172.53(15) . . . . ?
C12 C11 C16 C15 -4.2(3) . . . . ?
C12 C13 C14 C15 -2.3(3) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?
C14 C15 C16 N3 -174.63(18) . . . . ?
C14 C15 C16 C11 1.4(3) . . . . ?
C16 N3 C10 O1 -166.88(19) . . . . ?
C16 N3 C10 C9 13.4(2) . . . . ?
C16 C11 C12 C13 3.5(2) . . . . ?
C17 N3 C10 O1 -0.9(3) . . . . ?
C17 N3 C10 C9 179.33(19) . . . . ?
C17 N3 C16 C11 -172.22(19) . . . . ?
C17 N3 C16 C15 4.2(3) . . . . ?
C18 C8 C9 N2 -77.99(15) . . . . ?
C18 C8 C9 C10 43.16(18) . . . . ?
C18 C8 C9 C11 160.78(14) . . . . ?
C19 C7 C8 N1 -147.24(14) . . . . ?
C19 C7 C8 C9 102.93(19) . . . . ?
C19 C7 C8 C18 -33.97(19) . . . . ?
C20 C7 C8 N1 86.92(17) . . . . ?
C20 C7 C8 C9 -22.9(2) . . . . ?
C20 C7 C8 C18 -159.81(15) . . . . ?
C21 N1 C6 C1 171.66(18) . . . . ?
C21 N1 C6 C5 -8.8(3) . . . . ?
C21 N1 C8 C7 -157.35(13) . . . . ?
C21 N1 C8 C9 -27.16(15) . . . . ?
C21 N1 C8 C18 86.21(16) . . . . ?
C21 N2 C9 C8 -32.09(16) . . . . ?
C21 N2 C9 C10 -152.28(14) . . . . ?
C21 N2 C9 C11 93.89(16) . . . . ?

_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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.646
