# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_elmcg230321
_database_code_depnum_ccdc_archive 'CCDC 2259326'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;University of Strasbou
France
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H15 F2 Fe N O2 S'
_chemical_formula_sum            'C16 H15 F2 Fe N O2 S'
_chemical_formula_weight         379.20

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   6.0568(9)
_cell_length_b                   11.538(3)
_cell_length_c                   22.723(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.696(14)
_cell_angle_gamma                90
_cell_volume                     1586.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1878
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      66.90

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.128
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Cu-ImuS microfocus tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4914
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.895
_diffrn_reflns_theta_max         67.738
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2701
_reflns_number_gt                942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00123(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2701
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3103
_refine_ls_R_factor_gt           0.1850
_refine_ls_wR_factor_ref         0.4758
_refine_ls_wR_factor_gt          0.3970
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003

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
Fe1 Fe 0.5086(4) 0.4960(4) 0.18188(11) 0.0848(14) Uani 1 1 d . . . . .
C1 C 0.393(4) 0.605(3) 0.1194(12) 0.133(10) Uani 1 1 d . . . . .
H1 H 0.236861 0.614663 0.103855 0.159 Uiso 1 1 calc R U . . .
C2 C 0.553(5) 0.542(3) 0.0968(9) 0.139(11) Uani 1 1 d . . . . .
H2 H 0.525079 0.487042 0.063038 0.167 Uiso 1 1 calc R U . . .
C3 C 0.750(4) 0.547(3) 0.1280(11) 0.146(11) Uani 1 1 d . . . . .
H3 H 0.889271 0.504596 0.119725 0.175 Uiso 1 1 calc R U . . .
C4 C 0.721(4) 0.628(3) 0.1727(9) 0.140(10) Uani 1 1 d . . . . .
H4 H 0.836805 0.653730 0.202809 0.168 Uiso 1 1 calc R U . . .
C5 C 0.509(4) 0.6733(15) 0.1659(9) 0.093(7) Uani 1 1 d . . . . .
H5 H 0.442970 0.734561 0.190718 0.112 Uiso 1 1 calc R U . . .
C6 C 0.435(3) 0.456(2) 0.2654(7) 0.085(8) Uani 1 1 d . . . . .
C7 C 0.616(5) 0.387(3) 0.2518(11) 0.124(10) Uani 1 1 d . . . . .
H7 H 0.765141 0.385839 0.272499 0.149 Uiso 1 1 calc R U . . .
C8 C 0.546(7) 0.327(2) 0.1980(14) 0.148(11) Uani 1 1 d . . . . .
H8 H 0.630973 0.268672 0.175424 0.178 Uiso 1 1 calc R U . . .
C9 C 0.329(7) 0.352(3) 0.1919(15) 0.166(13) Uani 1 1 d . . . . .
H9 H 0.233064 0.319732 0.158791 0.200 Uiso 1 1 calc R U . . .
C10 C 0.250(4) 0.429(3) 0.2303(13) 0.132(10) Uani 1 1 d . . . . .
H10 H 0.095494 0.459310 0.232868 0.158 Uiso 1 1 calc R U . . .
C11 C 0.450(5) 0.543(3) 0.3151(8) 0.152(12) Uani 1 1 d . . . . .
H11A H 0.605098 0.569678 0.320994 0.183 Uiso 1 1 calc R U . . .
H11B H 0.357523 0.611307 0.304508 0.183 Uiso 1 1 calc R U . . .
N1 N 0.377(6) 0.493(3) 0.3701(12) 0.205(15) Uani 1 1 d . . . . .
S1 S 0.1691(8) 0.5075(8) 0.4030(2) 0.110(3) Uani 1 1 d . . . . .
O1 O 0.000(4) 0.478(3) 0.3672(10) 0.260(17) Uani 1 1 d . . . . .
O2 O 0.150(5) 0.617(2) 0.4263(9) 0.211(13) Uani 1 1 d . . . . .
C12 C 0.226(4) 0.390(2) 0.4591(8) 0.117(8) Uani 1 1 d . . . . .
H12A H 0.233912 0.420842 0.499671 0.141 Uiso 1 1 calc R U . . .
H12B H 0.112824 0.327835 0.455931 0.141 Uiso 1 1 calc R U . . .
C13 C 0.430(3) 0.3497(19) 0.4428(7) 0.078(6) Uani 1 1 d . . . . .
C14 C 0.514(4) 0.398(3) 0.3924(9) 0.119(9) Uani 1 1 d . . . . .
H14 H 0.645091 0.372665 0.374967 0.143 Uiso 1 1 calc R U . . .
C15 C 0.547(4) 0.246(3) 0.4737(9) 0.113(10) Uani 1 1 d . . . . .
H15 H 0.674705 0.213062 0.457586 0.136 Uiso 1 1 calc R U . . .
C16 C 0.473(5) 0.205(4) 0.5206(15) 0.167(16) Uani 1 1 d . . . . .
F1 F 0.596(3) 0.109(2) 0.5438(8) 0.221(10) Uani 1 1 d . . . . .
F2 F 0.307(3) 0.220(2) 0.5493(7) 0.218(9) 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
Fe1 C9 2.00(3) . ?
Fe1 C8 2.00(2) . ?
Fe1 C1 2.00(2) . ?
Fe1 C4 2.01(3) . ?
Fe1 C6 2.025(17) . ?
Fe1 C3 2.04(2) . ?
Fe1 C2 2.03(2) . ?
Fe1 C10 2.103(19) . ?
Fe1 C7 2.10(2) . ?
Fe1 C5 2.077(16) . ?
C1 C2 1.34(4) . ?
C1 C5 1.47(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.36(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.40(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.39(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.38(3) . ?
C6 C7 1.40(3) . ?
C6 C11 1.51(3) . ?
C7 C8 1.45(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.35(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.35(4) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 N1 1.47(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N1 C14 1.45(3) . ?
N1 S1 1.50(2) . ?
S1 O1 1.32(2) . ?
S1 O2 1.38(3) . ?
S1 C12 1.88(2) . ?
C12 C13 1.39(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.39(3) . ?
C13 C15 1.54(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.27(4) . ?
C15 H15 0.9500 . ?
C16 F2 1.23(3) . ?
C16 F1 1.42(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
C9 Fe1 C8 39.4(12) . . ?
C9 Fe1 C1 115.4(13) . . ?
C8 Fe1 C1 141.2(14) . . ?
C9 Fe1 C4 173.2(16) . . ?
C8 Fe1 C4 133.8(14) . . ?
C1 Fe1 C4 69.7(10) . . ?
C9 Fe1 C6 63.8(12) . . ?
C8 Fe1 C6 68.4(11) . . ?
C1 Fe1 C6 136.4(11) . . ?
C4 Fe1 C6 116.2(8) . . ?
C9 Fe1 C3 135.9(16) . . ?
C8 Fe1 C3 108.4(14) . . ?
C1 Fe1 C3 68.2(10) . . ?
C4 Fe1 C3 40.4(10) . . ?
C6 Fe1 C3 145.7(8) . . ?
C9 Fe1 C2 114.7(12) . . ?
C8 Fe1 C2 114.0(13) . . ?
C1 Fe1 C2 38.8(11) . . ?
C4 Fe1 C2 66.0(9) . . ?
C6 Fe1 C2 174.6(10) . . ?
C3 Fe1 C2 39.1(8) . . ?
C9 Fe1 C10 38.3(12) . . ?
C8 Fe1 C10 68.1(13) . . ?
C1 Fe1 C10 110.9(11) . . ?
C4 Fe1 C10 145.8(12) . . ?
C6 Fe1 C10 38.9(8) . . ?
C3 Fe1 C10 173.7(13) . . ?
C2 Fe1 C10 136.6(11) . . ?
C9 Fe1 C7 64.6(12) . . ?
C8 Fe1 C7 41.5(10) . . ?
C1 Fe1 C7 175.9(13) . . ?
C4 Fe1 C7 110.7(10) . . ?
C6 Fe1 C7 39.6(9) . . ?
C3 Fe1 C7 114.9(11) . . ?
C2 Fe1 C7 145.3(13) . . ?
C10 Fe1 C7 66.3(10) . . ?
C9 Fe1 C5 147.2(15) . . ?
C8 Fe1 C5 173.4(14) . . ?
C1 Fe1 C5 42.1(9) . . ?
C4 Fe1 C5 39.6(8) . . ?
C6 Fe1 C5 113.1(10) . . ?
C3 Fe1 C5 66.6(11) . . ?
C2 Fe1 C5 65.0(11) . . ?
C10 Fe1 C5 117.3(11) . . ?
C7 Fe1 C5 135.8(12) . . ?
C2 C1 C5 104(2) . . ?
C2 C1 Fe1 71.9(15) . . ?
C5 C1 Fe1 71.7(10) . . ?
C2 C1 H1 126.9 . . ?
C5 C1 H1 128.6 . . ?
Fe1 C1 H1 127.0 . . ?
C1 C2 C3 114(3) . . ?
C1 C2 Fe1 69.3(13) . . ?
C3 C2 Fe1 70.8(13) . . ?
C1 C2 H2 122.8 . . ?
C3 C2 H2 122.9 . . ?
Fe1 C2 H2 122.8 . . ?
C2 C3 C4 106(3) . . ?
C2 C3 Fe1 70.2(13) . . ?
C4 C3 Fe1 68.7(15) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 127.3 . . ?
Fe1 C3 H3 126.9 . . ?
C5 C4 C3 108(2) . . ?
C5 C4 Fe1 72.7(13) . . ?
C3 C4 Fe1 70.9(16) . . ?
C5 C4 H4 126.6 . . ?
C3 C4 H4 124.8 . . ?
Fe1 C4 H4 125.1 . . ?
C4 C5 C1 107(2) . . ?
C4 C5 Fe1 67.7(14) . . ?
C1 C5 Fe1 66.2(12) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 127.0 . . ?
C10 C6 C7 112(2) . . ?
C10 C6 C11 127(3) . . ?
C7 C6 C11 121(2) . . ?
C10 C6 Fe1 73.6(11) . . ?
C7 C6 Fe1 73.2(11) . . ?
C11 C6 Fe1 122.5(16) . . ?
C6 C7 C8 105(2) . . ?
C6 C7 Fe1 67.3(12) . . ?
C8 C7 Fe1 65.5(12) . . ?
C6 C7 H7 127.0 . . ?
C8 C7 H7 127.8 . . ?
Fe1 C7 H7 127.2 . . ?
C9 C8 C7 103(3) . . ?
C9 C8 Fe1 70.5(19) . . ?
C7 C8 Fe1 73.0(15) . . ?
C9 C8 H8 128.2 . . ?
C7 C8 H8 127.9 . . ?
Fe1 C8 H8 128.4 . . ?
C8 C9 C10 117(3) . . ?
C8 C9 Fe1 70.1(19) . . ?
C10 C9 Fe1 74.8(18) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.7 . . ?
Fe1 C9 H9 120.9 . . ?
C9 C10 C6 103(2) . . ?
C9 C10 Fe1 66.9(17) . . ?
C6 C10 Fe1 67.5(10) . . ?
C9 C10 H10 128.1 . . ?
C6 C10 H10 129.4 . . ?
Fe1 C10 H10 128.9 . . ?
N1 C11 C6 111(3) . . ?
N1 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 . . ?
N1 C11 H11B 109.8 . . ?
C6 C11 H11B 109.8 . . ?
H11A C11 H11B 108.0 . . ?
C14 N1 C11 114(2) . . ?
C14 N1 S1 113.1(19) . . ?
C11 N1 S1 132(3) . . ?
O1 S1 O2 113(2) . . ?
O1 S1 N1 108(2) . . ?
O2 S1 N1 112(2) . . ?
O1 S1 C12 110.0(14) . . ?
O2 S1 C12 114.8(11) . . ?
N1 S1 C12 97.0(14) . . ?
C13 C12 S1 101.4(15) . . ?
C13 C12 H12A 111.5 . . ?
S1 C12 H12A 111.6 . . ?
C13 C12 H12B 111.4 . . ?
S1 C12 H12B 111.4 . . ?
H12A C12 H12B 109.3 . . ?
C12 C13 C14 117(2) . . ?
C12 C13 C15 122.2(19) . . ?
C14 C13 C15 121(2) . . ?
C13 C14 N1 111.4(19) . . ?
C13 C14 H14 124.3 . . ?
N1 C14 H14 124.3 . . ?
C16 C15 C13 120(3) . . ?
C16 C15 H15 119.7 . . ?
C13 C15 H15 120.2 . . ?
C15 C16 F2 136(4) . . ?
C15 C16 F1 114(3) . . ?
F2 C16 F1 110(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
C5 C1 C2 C3 9(3) . . . . ?
Fe1 C1 C2 C3 -56(2) . . . . ?
C5 C1 C2 Fe1 65.2(13) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
Fe1 C2 C3 C4 -59.8(19) . . . . ?
C1 C2 C3 Fe1 56(2) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
Fe1 C3 C4 C5 -63.4(17) . . . . ?
C2 C3 C4 Fe1 60.8(17) . . . . ?
C3 C4 C5 C1 8(3) . . . . ?
Fe1 C4 C5 C1 -54.5(13) . . . . ?
C3 C4 C5 Fe1 62(2) . . . . ?
C2 C1 C5 C4 -10(3) . . . . ?
Fe1 C1 C5 C4 55.4(15) . . . . ?
C2 C1 C5 Fe1 -65.3(17) . . . . ?
C10 C6 C7 C8 9(3) . . . . ?
C11 C6 C7 C8 -173(2) . . . . ?
Fe1 C6 C7 C8 -54.8(16) . . . . ?
C10 C6 C7 Fe1 63.9(16) . . . . ?
C11 C6 C7 Fe1 -118.3(19) . . . . ?
C6 C7 C8 C9 -9(3) . . . . ?
Fe1 C7 C8 C9 -65(2) . . . . ?
C6 C7 C8 Fe1 55.9(16) . . . . ?
C7 C8 C9 C10 6(4) . . . . ?
Fe1 C8 C9 C10 -60(3) . . . . ?
C7 C8 C9 Fe1 66.5(17) . . . . ?
C8 C9 C10 C6 -1(4) . . . . ?
Fe1 C9 C10 C6 -58.6(16) . . . . ?
C8 C9 C10 Fe1 58(3) . . . . ?
C7 C6 C10 C9 -5(3) . . . . ?
C11 C6 C10 C9 177(3) . . . . ?
Fe1 C6 C10 C9 58(2) . . . . ?
C7 C6 C10 Fe1 -63.7(16) . . . . ?
C11 C6 C10 Fe1 119(2) . . . . ?
C10 C6 C11 N1 84(3) . . . . ?
C7 C6 C11 N1 -94(3) . . . . ?
Fe1 C6 C11 N1 177(2) . . . . ?
C6 C11 N1 C14 64(4) . . . . ?
C6 C11 N1 S1 -105(4) . . . . ?
C14 N1 S1 O1 -111(3) . . . . ?
C11 N1 S1 O1 58(4) . . . . ?
C14 N1 S1 O2 123(3) . . . . ?
C11 N1 S1 O2 -67(4) . . . . ?
C14 N1 S1 C12 2(3) . . . . ?
C11 N1 S1 C12 172(4) . . . . ?
O1 S1 C12 C13 113(2) . . . . ?
O2 S1 C12 C13 -118(2) . . . . ?
N1 S1 C12 C13 1(2) . . . . ?
S1 C12 C13 C14 -4(2) . . . . ?
S1 C12 C13 C15 -176.6(15) . . . . ?
C12 C13 C14 N1 6(3) . . . . ?
C15 C13 C14 N1 179(2) . . . . ?
C11 N1 C14 C13 -177(3) . . . . ?
S1 N1 C14 C13 -5(4) . . . . ?
C12 C13 C15 C16 -10(4) . . . . ?
C14 C13 C15 C16 178(3) . . . . ?
C13 C15 C16 F2 7(6) . . . . ?
C13 C15 C16 F1 180(2) . . . . ?

_refine_diff_density_max         1.323
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.150

