# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_sadats190619_0m
_database_code_depnum_ccdc_archive 'CCDC 2086526'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;University of Bremen
Germany
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
soleicha@uni-bremen.de
e.lork@uni-bremen.de
nachtsheim@uni-bremen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 I N4, 2(C F3 O3 S), C H4 O'
_chemical_formula_sum            'C15 H13 F6 I N4 O7 S2'
_chemical_formula_weight         666.31
_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 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.7421(2)
_cell_length_b                   22.1857(6)
_cell_length_c                   11.8409(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.6750(10)
_cell_angle_gamma                90
_cell_volume                     2291.82(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      34.371
_cell_measurement_theta_min      2.509
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.8725. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            124501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6040
_reflns_number_total             6689
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+2.0215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 0.35431(2) 0.66253(2) 0.71517(2) 0.00977(3) Uani 1 1 d . . . . .
N1 N 0.58496(14) 0.64543(5) 0.80070(11) 0.0125(2) Uani 1 1 d . . . . .
N2 N 0.67540(14) 0.69544(5) 0.80782(10) 0.0120(2) Uani 1 1 d . . . . .
N3 N 0.18450(14) 0.72363(5) 0.63239(10) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.23195(13) 0.78212(5) 0.63121(10) 0.0103(2) Uani 1 1 d . . . . .
C1 C 0.46010(16) 0.74521(6) 0.72210(12) 0.0103(2) Uani 1 1 d . . . . .
C2 C 0.60749(16) 0.74997(6) 0.76921(12) 0.0116(3) Uani 1 1 d . . . . .
C3 C 0.67917(17) 0.80576(7) 0.77500(13) 0.0155(3) Uani 1 1 d . . . . .
H3 H 0.780529 0.810001 0.808021 0.019 Uiso 1 1 calc R . . . .
C4 C 0.59804(18) 0.85533(7) 0.73096(13) 0.0162(3) Uani 1 1 d . . . . .
H4 H 0.645755 0.893807 0.734963 0.019 Uiso 1 1 calc R . . . .
C5 C 0.44956(17) 0.85080(6) 0.68120(13) 0.0137(3) Uani 1 1 d . . . . .
H5 H 0.397060 0.885195 0.650643 0.016 Uiso 1 1 calc R . . . .
C6 C 0.38114(16) 0.79440(6) 0.67783(12) 0.0104(2) Uani 1 1 d . . . . .
C7 C 0.81995(17) 0.68040(7) 0.84380(13) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.904459 0.707108 0.855271 0.020 Uiso 1 1 calc R . . . .
C8 C 0.82171(18) 0.61885(7) 0.86076(14) 0.0199(3) Uani 1 1 d . . . . .
H8 H 0.907215 0.595033 0.886642 0.024 Uiso 1 1 calc R . . . .
C9 C 0.67345(17) 0.59853(7) 0.83247(13) 0.0166(3) Uani 1 1 d . . . . .
H9 H 0.640470 0.557785 0.835304 0.020 Uiso 1 1 calc R . . . .
C10 C 0.11709(17) 0.81775(7) 0.58837(13) 0.0139(3) Uani 1 1 d . . . . .
H10 H 0.120968 0.860222 0.578831 0.017 Uiso 1 1 calc R . . . .
C11 C -0.00690(17) 0.78089(7) 0.56108(13) 0.0164(3) Uani 1 1 d . . . . .
H11 H -0.104348 0.792951 0.528699 0.020 Uiso 1 1 calc R . . . .
C12 C 0.03900(16) 0.72243(7) 0.59040(13) 0.0148(3) Uani 1 1 d . . . . .
H12 H -0.023180 0.687402 0.581867 0.018 Uiso 1 1 calc R . . . .
S1 S 0.25311(4) 0.51328(2) 0.86058(3) 0.01234(7) Uani 1 1 d . . . . .
F1 F 0.19269(12) 0.61576(4) 0.95915(9) 0.0240(2) Uani 1 1 d . . . . .
F2 F 0.13298(13) 0.53654(5) 1.05206(9) 0.0275(2) Uani 1 1 d . . . . .
F3 F 0.36935(13) 0.56323(5) 1.04753(10) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.10115(13) 0.51595(5) 0.80448(10) 0.0178(2) Uani 1 1 d . . . . .
O2 O 0.29725(14) 0.45561(5) 0.90650(10) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.36865(12) 0.54435(5) 0.79997(10) 0.0171(2) Uani 1 1 d . . . . .
C13 C 0.23663(18) 0.55944(7) 0.98682(14) 0.0167(3) Uani 1 1 d . . . . .
S2 S 0.61221(4) 0.68904(2) 0.45818(3) 0.01540(7) Uani 1 1 d . . . . .
F4 F 0.75146(16) 0.59499(6) 0.37770(12) 0.0454(3) Uani 1 1 d . . . . .
F5 F 0.52431(17) 0.61008(6) 0.30225(10) 0.0418(3) Uani 1 1 d . . . . .
F6 F 0.55599(16) 0.57349(5) 0.47045(11) 0.0401(3) Uani 1 1 d . . . . .
O4 O 0.68076(17) 0.72569(6) 0.37461(11) 0.0299(3) Uani 1 1 d . . . . .
O5 O 0.70023(14) 0.68247(7) 0.56438(10) 0.0270(3) Uani 1 1 d . . . . .
O6 O 0.45083(13) 0.70046(5) 0.46833(9) 0.0192(2) Uani 1 1 d . . . . .
C15 C 0.6113(2) 0.61296(8) 0.39900(16) 0.0260(4) Uani 1 1 d . . . . .
O7 O 0.11591(14) 0.59568(5) 0.62698(11) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.1558(3) 0.56742(10) 0.52492(18) 0.0404(5) Uani 1 1 d . . . . .
H14A H 0.203447 0.597081 0.476860 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.063301 0.551194 0.484803 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.228229 0.534549 0.542885 0.061 Uiso 1 1 calc GR . . . .
H7A H 0.100(3) 0.5706(12) 0.673(2) 0.046(8) Uiso 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
I1 N1 2.2301(12) . ?
I1 N3 2.1944(12) . ?
I1 C1 2.0533(13) . ?
N1 N2 1.3620(17) . ?
N1 C9 1.3362(19) . ?
N2 C2 1.4107(18) . ?
N2 C7 1.3493(19) . ?
N3 N4 1.3627(16) . ?
N3 C12 1.3359(18) . ?
N4 C6 1.4098(18) . ?
N4 C10 1.3509(18) . ?
C1 C2 1.375(2) . ?
C1 C6 1.3769(19) . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3865(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
S1 O1 1.4479(11) . ?
S1 O2 1.4334(11) . ?
S1 O3 1.4502(11) . ?
S1 C13 1.8253(16) . ?
F1 C13 1.3417(18) . ?
F2 C13 1.3288(18) . ?
F3 C13 1.3278(18) . ?
S2 O4 1.4407(12) . ?
S2 O5 1.4389(13) . ?
S2 O6 1.4459(12) . ?
S2 C15 1.8273(18) . ?
F4 C15 1.328(2) . ?
F5 C15 1.336(2) . ?
F6 C15 1.330(2) . ?
O7 C14 1.425(3) . ?
O7 H7A 0.80(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N3 I1 N1 150.93(4) . . ?
C1 I1 N1 75.05(5) . . ?
C1 I1 N3 75.89(5) . . ?
N2 N1 I1 113.19(9) . . ?
C9 N1 I1 138.65(11) . . ?
C9 N1 N2 107.08(12) . . ?
N1 N2 C2 116.62(12) . . ?
C7 N2 N1 110.26(12) . . ?
C7 N2 C2 132.89(13) . . ?
N4 N3 I1 113.28(9) . . ?
C12 N3 I1 138.99(10) . . ?
C12 N3 N4 107.36(11) . . ?
N3 N4 C6 117.03(11) . . ?
C10 N4 N3 109.97(12) . . ?
C10 N4 C6 132.90(12) . . ?
C2 C1 I1 119.53(10) . . ?
C2 C1 C6 121.83(13) . . ?
C6 C1 I1 118.64(10) . . ?
C1 C2 N2 115.44(12) . . ?
C1 C2 C3 119.83(13) . . ?
C3 C2 N2 124.73(13) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.96(14) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.66(14) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.74(13) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 N4 115.13(12) . . ?
C1 C6 C5 119.97(13) . . ?
C5 C6 N4 124.90(13) . . ?
N2 C7 H7 126.5 . . ?
N2 C7 C8 106.98(13) . . ?
C8 C7 H7 126.5 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.48(13) . . ?
C9 C8 H8 126.8 . . ?
N1 C9 C8 109.19(14) . . ?
N1 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N4 C10 H10 126.4 . . ?
N4 C10 C11 107.17(13) . . ?
C11 C10 H10 126.4 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.48(13) . . ?
C12 C11 H11 126.8 . . ?
N3 C12 C11 109.02(13) . . ?
N3 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
O1 S1 O3 113.65(7) . . ?
O1 S1 C13 103.56(7) . . ?
O2 S1 O1 115.30(7) . . ?
O2 S1 O3 115.65(7) . . ?
O2 S1 C13 102.91(7) . . ?
O3 S1 C13 103.45(7) . . ?
F1 C13 S1 111.03(11) . . ?
F2 C13 S1 110.74(10) . . ?
F2 C13 F1 107.63(13) . . ?
F3 C13 S1 111.52(11) . . ?
F3 C13 F1 107.44(13) . . ?
F3 C13 F2 108.32(13) . . ?
O4 S2 O6 114.16(8) . . ?
O4 S2 C15 104.45(8) . . ?
O5 S2 O4 115.77(8) . . ?
O5 S2 O6 114.53(7) . . ?
O5 S2 C15 103.33(9) . . ?
O6 S2 C15 102.33(8) . . ?
F4 C15 S2 111.66(14) . . ?
F4 C15 F5 107.73(16) . . ?
F4 C15 F6 107.50(15) . . ?
F5 C15 S2 111.18(12) . . ?
F6 C15 S2 110.91(12) . . ?
F6 C15 F5 107.68(16) . . ?
C14 O7 H7A 109.4(19) . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
I1 N1 N2 C2 4.70(15) . . . . ?
I1 N1 N2 C7 -170.41(10) . . . . ?
I1 N1 C9 C8 166.91(12) . . . . ?
I1 N3 N4 C6 2.39(15) . . . . ?
I1 N3 N4 C10 -174.53(9) . . . . ?
I1 N3 C12 C11 172.58(12) . . . . ?
I1 C1 C2 N2 1.14(17) . . . . ?
I1 C1 C2 C3 -179.47(11) . . . . ?
I1 C1 C6 N4 -0.03(17) . . . . ?
I1 C1 C6 C5 -179.96(11) . . . . ?
N1 N2 C2 C1 -3.99(18) . . . . ?
N1 N2 C2 C3 176.65(14) . . . . ?
N1 N2 C7 C8 -0.31(17) . . . . ?
N2 N1 C9 C8 0.33(17) . . . . ?
N2 C2 C3 C4 178.61(14) . . . . ?
N2 C7 C8 C9 0.50(18) . . . . ?
N3 N4 C6 C1 -1.64(18) . . . . ?
N3 N4 C6 C5 178.29(13) . . . . ?
N3 N4 C10 C11 -0.23(17) . . . . ?
N4 N3 C12 C11 0.48(17) . . . . ?
N4 C10 C11 C12 0.51(17) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 N2 C7 C8 -174.34(15) . . . . ?
C2 C1 C6 N4 179.18(13) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 N4 179.68(14) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C6 N4 C10 C11 -176.47(14) . . . . ?
C6 C1 C2 N2 -178.07(13) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C7 N2 C2 C1 169.74(15) . . . . ?
C7 N2 C2 C3 -9.6(3) . . . . ?
C7 C8 C9 N1 -0.52(19) . . . . ?
C9 N1 N2 C2 175.10(13) . . . . ?
C9 N1 N2 C7 -0.01(17) . . . . ?
C10 N4 C6 C1 174.40(15) . . . . ?
C10 N4 C6 C5 -5.7(2) . . . . ?
C10 C11 C12 N3 -0.62(18) . . . . ?
C12 N3 N4 C6 176.75(12) . . . . ?
C12 N3 N4 C10 -0.16(16) . . . . ?
O1 S1 C13 F1 -58.49(12) . . . . ?
O1 S1 C13 F2 61.02(12) . . . . ?
O1 S1 C13 F3 -178.28(11) . . . . ?
O2 S1 C13 F1 -178.91(10) . . . . ?
O2 S1 C13 F2 -59.40(12) . . . . ?
O2 S1 C13 F3 61.30(12) . . . . ?
O3 S1 C13 F1 60.32(12) . . . . ?
O3 S1 C13 F2 179.83(11) . . . . ?
O3 S1 C13 F3 -59.46(12) . . . . ?
O4 S2 C15 F4 57.58(15) . . . . ?
O4 S2 C15 F5 -62.77(15) . . . . ?
O4 S2 C15 F6 177.45(14) . . . . ?
O5 S2 C15 F4 -63.91(14) . . . . ?
O5 S2 C15 F5 175.74(13) . . . . ?
O5 S2 C15 F6 55.96(15) . . . . ?
O6 S2 C15 F4 176.85(13) . . . . ?
O6 S2 C15 F5 56.50(14) . . . . ?
O6 S2 C15 F6 -63.28(15) . . . . ?
