# Electronic Supplementary Material (ESI) for Organic & Biomolecular 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_zhudy_210928_auto
_database_code_depnum_ccdc_archive 'CCDC 2158101'
loop_
_audit_author_name
_audit_author_address
ZDYA
;Sun Yetsen University
China
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 F N O4 S'
_chemical_formula_sum            'C18 H16 F N O4 S'
_chemical_formula_weight         361.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSF
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                   12.6101(6)
_cell_length_b                   13.2345(4)
_cell_length_c                   10.6349(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.857(5)
_cell_angle_gamma                90
_cell_volume                     1658.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2640
_cell_measurement_theta_min      3.7150
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_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  0.0658
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9675
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         5.025
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    123.00 178.00   0.50    0.50    --  105.51  81.00 -94.00  110
  2  ω     89.00 135.00   0.50    0.50    --  105.51  61.00   0.00   92
  3  ω    -23.00  28.00   0.50    0.10    --   45.81 -19.00  60.00  102
  4  ω    -20.00  49.00   0.50    0.10    --   45.81 -81.00 143.00  138
  5  ω     37.00  63.00   0.50    0.50    --  105.51 -81.00 143.00   52
  6  ω     84.00 109.00   0.50    0.50    --  105.51 -81.00 143.00   50
  7  ω     41.00  66.00   0.50    0.50    --  105.51 -94.00  30.00   50
  8  ω     57.00 105.00   0.50    0.50    --  105.51 -94.00 -30.00   96
  9  ω     41.00  66.00   0.50    0.50    --  105.51 -61.00 -90.00   50
 10  ω     44.00  69.00   0.50    0.50    --  105.51 -61.00-180.00   50
 11  ω     32.00  67.00   0.50    0.50    --  105.51 -61.00 -60.00   70
 12  ω     40.00  73.00   0.50    0.50    --  105.51 -61.00  60.00   66
 13  ω     35.00  70.00   0.50    0.50    --  105.51 -61.00 150.00   70
 14  ω    -59.00 -34.00   0.50    0.50    -- -100.00  61.00 120.00   50
 15  ω    -69.00 -37.00   0.50    0.50    -- -100.00  61.00  90.00   64
 16  ω    -53.00 -27.00   0.50    0.50    -- -100.00  61.00 -30.00   52
 17  ω    -54.00 -28.00   0.50    0.50    -- -100.00  61.00-120.00   52
 18  ω   -173.00 -81.00   0.50    0.50    -- -100.00 -15.00-180.00  184
 19  ω   -100.00 -74.00   0.50    0.10    --  -45.81-125.00-150.00   52
 20  ω   -113.00 -74.00   0.50    0.10    --  -45.81-125.00 -60.00   78
 21  ω   -151.00 -98.00   0.50    0.50    -- -100.00 -81.00 143.00  106
 22  ω    -72.00  16.00   0.50    0.10    --  -45.81  81.00 -94.00  176
 23  ω   -124.00 -27.00   0.50    0.50    -- -100.00  81.00 -94.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0529065000
_diffrn_orient_matrix_UB_12      0.0920725000
_diffrn_orient_matrix_UB_13      -0.0439198000
_diffrn_orient_matrix_UB_21      -0.1195804000
_diffrn_orient_matrix_UB_22      0.0412657000
_diffrn_orient_matrix_UB_23      -0.0793241000
_diffrn_orient_matrix_UB_31      0.0005352000
_diffrn_orient_matrix_UB_32      0.0580971000
_diffrn_orient_matrix_UB_33      0.1257151000
_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                2442
_reflns_number_total             2927
_reflns_odcompleteness_completeness 98.29
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.052
_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)+(0.0804P)²+0.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C12(H12A,H12B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C14(H14), C6(H6), C2(H2), C16(H16), C5(H5), C15(H15),
 C3(H3), C4(H4)
;
_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
S21 S 0.09675(5) 0.04690(4) 0.24319(5) 0.0263(2) Uani 1 1 d . . . . .
F22 F 0.11467(12) 0.10790(9) 0.12632(14) 0.0325(4) Uani 1 1 d . . . . .
O10 O 0.11208(13) 0.31644(10) 0.21619(15) 0.0243(4) Uani 1 1 d . . . . .
O25 O 0.12783(15) 0.46497(10) 0.12189(16) 0.0283(4) Uani 1 1 d . . . . .
O23 O 0.20680(15) 0.02671(11) 0.33629(18) 0.0337(4) Uani 1 1 d . . . . .
O24 O 0.02289(16) -0.03370(11) 0.17916(17) 0.0335(4) Uani 1 1 d . . . . .
N11 N 0.17850(16) 0.26352(12) 0.33551(17) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.25579(19) 0.41865(15) 0.3455(2) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.26111(18) 0.33110(15) 0.4132(2) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.34189(19) 0.29545(16) 0.5434(2) 0.0243(5) Uani 1 1 d . . . . .
C20 C 0.0242(2) 0.13836(14) 0.3033(2) 0.0256(5) Uani 1 1 d . . . . .
H20A H -0.031582 0.173244 0.225343 0.031 Uiso 1 1 calc R U . . .
H20B H -0.018363 0.103531 0.352786 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2213(2) 0.60014(15) 0.5000(2) 0.0263(5) Uani 1 1 d . . . . .
H18 H 0.206131 0.536809 0.532124 0.032 Uiso 1 1 calc R U . . .
C13 C 0.28279(19) 0.60321(14) 0.4143(2) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.1623(2) 0.41012(14) 0.2187(2) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.1815(2) 0.68829(16) 0.5392(2) 0.0294(5) Uani 1 1 d . . . . .
H17 H 0.140227 0.684856 0.598411 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3326(2) 0.50872(15) 0.3757(2) 0.0265(5) Uani 1 1 d . . . . .
H12A H 0.352417 0.523975 0.295623 0.032 Uiso 1 1 calc R U . . .
H12B H 0.403798 0.491300 0.450252 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1018(2) 0.21702(15) 0.3954(2) 0.0244(5) Uani 1 1 d . . . . .
H19A H 0.054842 0.270350 0.414981 0.029 Uiso 1 1 calc R U . . .
H19B H 0.147365 0.184626 0.481600 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3016(2) 0.69689(16) 0.3662(2) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.341827 0.700372 0.305959 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3847(2) 0.36137(17) 0.6528(2) 0.0290(5) Uani 1 1 d . . . . .
H6 H 0.362118 0.430275 0.643542 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3756(2) 0.19446(16) 0.5587(2) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.346765 0.148862 0.485340 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2022(2) 0.78146(16) 0.4919(2) 0.0316(5) Uani 1 1 d . . . . .
H16 H 0.175613 0.841909 0.518771 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4599(2) 0.32625(18) 0.7743(2) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.489108 0.371554 0.847916 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2624(2) 0.78507(16) 0.4049(2) 0.0321(5) Uani 1 1 d . . . . .
H15 H 0.276684 0.848327 0.371852 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4514(2) 0.16072(17) 0.6816(3) 0.0337(5) Uani 1 1 d . . . . .
H3 H 0.475026 0.092080 0.691524 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4931(2) 0.22626(19) 0.7901(3) 0.0360(6) Uani 1 1 d . . . . .
H4 H 0.543931 0.202523 0.874253 0.043 Uiso 1 1 calc R U . . .


_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
S21 F22 1.5645(14) . ?
S21 O23 1.4140(19) . ?
S21 O24 1.4204(17) . ?
S21 C20 1.768(2) . ?
O10 N11 1.430(2) . ?
O10 C9 1.388(3) . ?
O25 C9 1.207(3) . ?
N11 C7 1.398(3) . ?
N11 C19 1.469(3) . ?
C8 C7 1.353(3) . ?
C8 C9 1.445(3) . ?
C8 C12 1.497(3) . ?
C7 C1 1.474(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.394(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.522(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.392(3) . ?
C18 C17 1.391(3) . ?
C13 C12 1.520(3) . ?
C13 C14 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?

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
F22 S21 C20 99.99(9) . . ?
O23 S21 F22 105.69(10) . . ?
O23 S21 O24 120.41(10) . . ?
O23 S21 C20 112.42(11) . . ?
O24 S21 F22 105.20(9) . . ?
O24 S21 C20 110.63(10) . . ?
C9 O10 N11 107.52(15) . . ?
O10 N11 C19 108.75(16) . . ?
C7 N11 O10 106.77(14) . . ?
C7 N11 C19 118.64(17) . . ?
C7 C8 C9 107.39(19) . . ?
C7 C8 C12 131.4(2) . . ?
C9 C8 C12 120.89(19) . . ?
N11 C7 C1 118.06(17) . . ?
C8 C7 N11 110.38(19) . . ?
C8 C7 C1 131.3(2) . . ?
C6 C1 C7 120.95(19) . . ?
C2 C1 C7 119.7(2) . . ?
C2 C1 C6 119.3(2) . . ?
S21 C20 H20A 108.8 . . ?
S21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 S21 113.86(16) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C13 121.10(19) . . ?
C18 C13 C12 122.22(18) . . ?
C18 C13 C14 118.26(19) . . ?
C14 C13 C12 119.5(2) . . ?
O10 C9 C8 107.64(17) . . ?
O25 C9 O10 119.8(2) . . ?
O25 C9 C8 132.5(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C8 C12 C13 114.51(19) . . ?
C8 C12 H12A 108.6 . . ?
C8 C12 H12B 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N11 C19 C20 112.27(17) . . ?
N11 C19 H19A 109.2 . . ?
N11 C19 H19B 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?

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
S21 C20 C19 N11 51.4(2) . . . . ?
F22 S21 C20 C19 -80.21(16) . . . . ?
O10 N11 C7 C8 -4.8(2) . . . . ?
O10 N11 C7 C1 179.89(17) . . . . ?
O10 N11 C19 C20 63.1(2) . . . . ?
O23 S21 C20 C19 31.49(19) . . . . ?
O24 S21 C20 C19 169.26(15) . . . . ?
N11 O10 C9 O25 172.77(18) . . . . ?
N11 O10 C9 C8 -4.3(2) . . . . ?
N11 C7 C1 C6 -146.9(2) . . . . ?
N11 C7 C1 C2 32.5(3) . . . . ?
C8 C7 C1 C6 39.1(3) . . . . ?
C8 C7 C1 C2 -141.6(2) . . . . ?
C7 N11 C19 C20 -174.75(17) . . . . ?
C7 C8 C9 O10 1.4(2) . . . . ?
C7 C8 C9 O25 -175.2(2) . . . . ?
C7 C8 C12 C13 -110.0(3) . . . . ?
C7 C1 C6 C5 179.6(2) . . . . ?
C7 C1 C2 C3 -179.8(2) . . . . ?
C1 C6 C5 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C18 C13 C12 C8 41.9(3) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
C18 C17 C16 C15 0.3(4) . . . . ?
C13 C18 C17 C16 0.6(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C9 O10 N11 C7 5.6(2) . . . . ?
C9 O10 N11 C19 134.71(16) . . . . ?
C9 C8 C7 N11 2.2(2) . . . . ?
C9 C8 C7 C1 176.6(2) . . . . ?
C9 C8 C12 C13 77.0(3) . . . . ?
C17 C18 C13 C12 176.6(2) . . . . ?
C17 C18 C13 C14 -1.4(3) . . . . ?
C17 C16 C15 C14 -0.2(4) . . . . ?
C12 C8 C7 N11 -171.5(2) . . . . ?
C12 C8 C7 C1 3.0(4) . . . . ?
C12 C8 C9 O10 175.87(17) . . . . ?
C12 C8 C9 O25 -0.7(4) . . . . ?
C12 C13 C14 C15 -176.6(2) . . . . ?
C19 N11 C7 C8 -128.02(19) . . . . ?
C19 N11 C7 C1 56.7(3) . . . . ?
C14 C13 C12 C8 -140.0(2) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?

_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 2.228
_oxdiff_exptl_absorpt_empirical_full_min 0.362
