#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:24:25 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247704
loop_
_publ_author_name
'Han, Wei'
'Chen, Yu-Lan'
'Tang, Xi'
'Zhou, Jie'
'Ma, Mengtao'
'Shen, Zhi-Liang'
'Chu, Xue-Qiang'
_publ_section_title
;
 Water-promoted defluorinative synthesis of fluoroalkylated
 1,5-diazapentadienes by using (NH4)2CO3 as an NH2 and NH source
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              9672
_journal_page_last               9679
_journal_paper_doi               10.1039/D3GC03717G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C19 H14 F7 N O3 S'
_chemical_formula_sum            'C19 H14 F7 N O3 S'
_chemical_formula_weight         469.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-07-07
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                81.051(7)
_cell_angle_beta                 85.123(9)
_cell_angle_gamma                84.276(11)
_cell_formula_units_Z            2
_cell_length_a                   6.2755(10)
_cell_length_b                   8.1410(9)
_cell_length_c                   19.0094(12)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2190
_cell_measurement_theta_min      4.6970
_cell_volume                     952.2(2)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  30.00   1.00    1.00    --  -40.73  38.00  30.00   93
  2  ω    -72.00  23.00   1.00    1.00    --  -40.73  77.00 120.00   95
  3  ω     33.00  76.00   1.00    1.00    --   40.73-125.00 -90.00   43
  4  ω     59.00  85.00   1.00    1.00    --   40.73-125.00   0.00   26
  5  ω     52.00 120.00   1.00    1.00    --  106.95 -45.00 120.00   68
  6  ω     83.00 178.00   1.00    1.00    --  106.95  30.00  60.00   95
  7  ω    151.00 177.00   1.00    1.00    --  106.95 125.00 -30.00   26
  8  ω    114.00 155.00   1.00    1.00    --  106.95 125.00 -90.00   41
  9  ω     99.00 130.00   1.00    1.00    --  106.95 125.00 -30.00   31
 10  ω     95.00 165.00   1.00    1.00    --  106.95 125.00  60.00   70
 11  ω    100.00 172.00   1.00    1.00    --  106.95  30.00 -30.00   72
 12  ω     82.00 133.00   1.00    1.00    --  106.95 -45.00-120.00   51
 13  ω     79.00 109.00   1.00    1.00    --  106.95 -95.00 -60.00   30
 14  ω     44.00 108.00   1.00    1.00    --  106.95 -95.00  30.00   64
 15  ω     60.00 103.00   1.00    1.00    --  106.95 -95.00 120.00   43
 16  ω     47.00 130.00   1.00    1.00    --  106.95 -45.00   0.00   83
 17  ω     41.00 121.00   1.00    1.00    --  106.95-125.00 -60.00   80
 18  ω   -115.00 -16.00   1.00    1.00    --  -40.73 -38.00-150.00   99
;
_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      -0.1955539000
_diffrn_orient_matrix_UB_12      -0.0722113000
_diffrn_orient_matrix_UB_13      0.0442336000
_diffrn_orient_matrix_UB_21      -0.1098218000
_diffrn_orient_matrix_UB_22      0.1778479000
_diffrn_orient_matrix_UB_23      0.0001700000
_diffrn_orient_matrix_UB_31      -0.1042735000
_diffrn_orient_matrix_UB_32      -0.0117916000
_diffrn_orient_matrix_UB_33      -0.0693388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5808
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18357
_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_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0955
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2680
_refine_ls_wR_factor_ref         0.2865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2707
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc03717g2.cif
_cod_data_source_block           3004
_cod_depositor_comments
'Adding full bibliography for 7247703--7247704.cif.'
_cod_database_code               7247704
_shelx_shelxl_version_number     2018/3
_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.
;
_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:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C14(H14), C15(H15),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.707
_oxdiff_exptl_absorpt_empirical_full_min 0.312
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.69093(15) 0.68784(10) 0.10706(4) 0.0197(4) Uani 1 1 d . . . . .
O1 O 0.4146(5) 0.3812(4) 0.26644(15) 0.0316(8) Uani 1 1 d . . . . .
F2 F 0.4797(5) 0.1306(3) 0.37105(13) 0.0370(7) Uani 1 1 d . . . . .
F3 F 0.6720(4) 0.2778(3) 0.42314(14) 0.0391(7) Uani 1 1 d . . . . .
F4 F 0.3215(5) 0.4906(3) 0.44752(14) 0.0458(8) Uani 1 1 d . . . . .
F5 F 0.1256(4) 0.3455(4) 0.39539(14) 0.0452(8) Uani 1 1 d . . . . .
F6 F 0.2263(6) 0.0726(4) 0.49433(17) 0.0632(10) Uani 1 1 d . . . . .
F7 F 0.4140(6) 0.2159(5) 0.54578(15) 0.0623(10) Uani 1 1 d . . . . .
F8 F 0.0787(6) 0.2883(5) 0.53752(17) 0.0704(12) Uani 1 1 d . . . . .
O3 O 0.8143(5) 0.8298(3) 0.10000(13) 0.0271(7) Uani 1 1 d . . . . .
O2 O 0.5097(5) 0.6895(3) 0.06668(13) 0.0255(7) Uani 1 1 d . . . . .
N1 N 0.5881(5) 0.6521(4) 0.19270(16) 0.0224(7) Uani 1 1 d . . . . .
H1 H 0.452697 0.630275 0.199219 0.027 Uiso 1 1 calc R U . . .
C1 C 0.8325(7) 0.7908(5) 0.25680(19) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.7575(7) 0.9535(5) 0.2349(2) 0.0243(9) Uani 1 1 d . . . . .
H2 H 0.624330 0.979066 0.213613 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8816(8) 1.0809(5) 0.2447(2) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.831703 1.194239 0.230204 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0761(8) 1.0430(6) 0.2751(2) 0.0341(11) Uani 1 1 d . . . . .
H4 H 1.159058 1.130588 0.281202 0.041 Uiso 1 1 calc R U . . .
C5 C 1.1514(8) 0.8783(6) 0.2970(2) 0.0367(11) Uani 1 1 d . . . . .
H5 H 1.285891 0.852524 0.317455 0.044 Uiso 1 1 calc R U . . .
C6 C 1.0260(7) 0.7503(5) 0.2884(2) 0.0306(10) Uani 1 1 d . . . . .
H6 H 1.073134 0.637011 0.303988 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6923(6) 0.6535(5) 0.25285(19) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.6564(7) 0.5374(5) 0.3126(2) 0.0253(9) Uani 1 1 d . . . . .
H8 H 0.724643 0.545434 0.354541 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5213(7) 0.4056(5) 0.31427(19) 0.0237(9) Uani 1 1 d . . . . .
C10 C 0.4970(7) 0.2838(5) 0.3855(2) 0.0254(9) Uani 1 1 d . . . . .
C11 C 0.2991(7) 0.3376(5) 0.4324(2) 0.0286(10) Uani 1 1 d . . . . .
C12 C 0.2537(9) 0.2241(6) 0.5044(2) 0.0407(12) Uani 1 1 d . . . . .
C13 C 0.8621(6) 0.5078(5) 0.09798(18) 0.0194(8) Uani 1 1 d . . . . .
C14 C 0.7920(7) 0.3845(5) 0.06425(19) 0.0228(9) Uani 1 1 d . . . . .
H14 H 0.654871 0.398632 0.045341 0.027 Uiso 1 1 calc R U . . .
C15 C 0.9285(7) 0.2399(5) 0.0590(2) 0.0257(9) Uani 1 1 d . . . . .
H15 H 0.883517 0.154806 0.036121 0.031 Uiso 1 1 calc R U . . .
C16 C 1.1296(7) 0.2181(5) 0.08683(19) 0.0233(9) Uani 1 1 d . . . . .
C17 C 1.1944(7) 0.3445(5) 0.1192(2) 0.0266(9) Uani 1 1 d . . . . .
H17 H 1.331536 0.330633 0.138007 0.032 Uiso 1 1 calc R U . . .
C18 C 1.0633(6) 0.4915(5) 0.1247(2) 0.0236(8) Uani 1 1 d . . . . .
H18 H 1.110608 0.577990 0.146222 0.028 Uiso 1 1 calc R U . . .
C19 C 1.2712(7) 0.0590(5) 0.0840(2) 0.0316(10) Uani 1 1 d . . . . .
H19A H 1.223812 -0.026653 0.122654 0.047 Uiso 1 1 calc R U . . .
H19B H 1.419989 0.078758 0.089416 0.047 Uiso 1 1 calc R U . . .
H19C H 1.262101 0.021076 0.037924 0.047 Uiso 1 1 calc R U . . .
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'
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
O3 S1 N1 107.66(16) . . ?
O3 S1 C13 109.78(18) . . ?
O2 S1 O3 121.49(17) . . ?
O2 S1 N1 103.57(17) . . ?
O2 S1 C13 109.22(17) . . ?
N1 S1 C13 103.47(16) . . ?
S1 N1 H1 116.4 . . ?
C7 N1 S1 127.1(3) . . ?
C7 N1 H1 116.4 . . ?
C2 C1 C6 121.7(4) . . ?
C2 C1 C7 119.2(4) . . ?
C6 C1 C7 118.8(3) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C1 120.3(3) . . ?
N1 C7 C8 120.5(4) . . ?
C8 C7 C1 119.1(3) . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.9(3) . . ?
C9 C8 H8 118.6 . . ?
O1 C9 C8 127.1(3) . . ?
O1 C9 C10 115.8(4) . . ?
C8 C9 C10 117.0(3) . . ?
F2 C10 F3 108.1(3) . . ?
F2 C10 C9 109.2(3) . . ?
F2 C10 C11 109.3(4) . . ?
F3 C10 C9 110.5(3) . . ?
F3 C10 C11 108.1(3) . . ?
C11 C10 C9 111.6(3) . . ?
F4 C11 C10 108.4(4) . . ?
F4 C11 C12 107.1(4) . . ?
F5 C11 F4 108.8(3) . . ?
F5 C11 C10 108.5(3) . . ?
F5 C11 C12 107.1(4) . . ?
C10 C11 C12 116.7(4) . . ?
F6 C12 F7 108.3(4) . . ?
F6 C12 F8 109.5(5) . . ?
F6 C12 C11 111.1(4) . . ?
F7 C12 F8 108.2(4) . . ?
F7 C12 C11 111.0(4) . . ?
F8 C12 C11 108.7(4) . . ?
C14 C13 S1 119.0(3) . . ?
C18 C13 S1 119.1(3) . . ?
C18 C13 C14 121.9(3) . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C19 120.8(4) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C19 120.4(4) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 118.1(4) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 O3 1.437(3) . ?
S1 O2 1.423(3) . ?
S1 N1 1.692(3) . ?
S1 C13 1.751(4) . ?
O1 C9 1.225(5) . ?
F2 C10 1.335(5) . ?
F3 C10 1.353(5) . ?
F4 C11 1.345(5) . ?
F5 C11 1.337(5) . ?
F6 C12 1.307(6) . ?
F7 C12 1.319(6) . ?
F8 C12 1.322(6) . ?
N1 H1 0.8800 . ?
N1 C7 1.367(5) . ?
C1 C2 1.374(5) . ?
C1 C6 1.387(6) . ?
C1 C7 1.504(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(6) . ?
C9 C10 1.555(5) . ?
C10 C11 1.534(6) . ?
C11 C12 1.549(6) . ?
C13 C14 1.396(5) . ?
C13 C18 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 C17 1.387(6) . ?
C16 C19 1.501(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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
S1 N1 C7 C1 44.7(5) . . . . ?
S1 N1 C7 C8 -140.6(3) . . . . ?
S1 C13 C14 C15 -178.4(3) . . . . ?
S1 C13 C18 C17 177.8(3) . . . . ?
O1 C9 C10 F2 37.8(5) . . . . ?
O1 C9 C10 F3 156.5(4) . . . . ?
O1 C9 C10 C11 -83.2(5) . . . . ?
F2 C10 C11 F4 178.8(3) . . . . ?
F2 C10 C11 F5 -63.2(4) . . . . ?
F2 C10 C11 C12 57.8(5) . . . . ?
F3 C10 C11 F4 61.4(4) . . . . ?
F3 C10 C11 F5 179.4(3) . . . . ?
F3 C10 C11 C12 -59.6(5) . . . . ?
F4 C11 C12 F6 179.0(4) . . . . ?
F4 C11 C12 F7 -60.5(5) . . . . ?
F4 C11 C12 F8 58.4(5) . . . . ?
F5 C11 C12 F6 62.5(5) . . . . ?
F5 C11 C12 F7 -177.0(4) . . . . ?
F5 C11 C12 F8 -58.1(5) . . . . ?
O3 S1 N1 C7 -43.9(4) . . . . ?
O3 S1 C13 C14 -144.6(3) . . . . ?
O3 S1 C13 C18 35.6(3) . . . . ?
O2 S1 N1 C7 -173.8(3) . . . . ?
O2 S1 C13 C14 -9.1(4) . . . . ?
O2 S1 C13 C18 171.1(3) . . . . ?
N1 S1 C13 C14 100.7(3) . . . . ?
N1 S1 C13 C18 -79.0(3) . . . . ?
N1 C7 C8 C9 3.6(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C7 C8 C9 178.3(4) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
C2 C1 C7 N1 46.3(5) . . . . ?
C2 C1 C7 C8 -128.4(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C6 C1 C7 N1 -139.4(4) . . . . ?
C6 C1 C7 C8 45.9(5) . . . . ?
C7 C1 C2 C3 174.5(3) . . . . ?
C7 C1 C6 C5 -175.5(4) . . . . ?
C7 C8 C9 O1 -3.4(7) . . . . ?
C7 C8 C9 C10 179.8(4) . . . . ?
C8 C9 C10 F2 -145.0(4) . . . . ?
C8 C9 C10 F3 -26.3(5) . . . . ?
C8 C9 C10 C11 94.0(5) . . . . ?
C9 C10 C11 F4 -60.4(4) . . . . ?
C9 C10 C11 F5 57.6(4) . . . . ?
C9 C10 C11 C12 178.7(4) . . . . ?
C10 C11 C12 F6 -59.3(6) . . . . ?
C10 C11 C12 F7 61.2(6) . . . . ?
C10 C11 C12 F8 -179.9(4) . . . . ?
C13 S1 N1 C7 72.3(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C13 C18 C17 -2.0(6) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C14 C15 C16 C19 177.2(4) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C18 C13 C14 C15 1.3(6) . . . . ?
C19 C16 C17 C18 -177.9(4) . . . . ?
