# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_xx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 F5 N O2 S2'
_chemical_formula_weight         363.36

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'
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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.2550(18)
_cell_length_b                   18.1500(12)
_cell_length_c                   16.4300(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.804(3)
_cell_angle_gamma                90.00
_cell_volume                     1852.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11879
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.99
_reflns_number_total             7553
_reflns_number_gt                5309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_number_reflns         7553
_refine_ls_number_parameters     404
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6835(7) 0.5244(3) 0.1294(3) 0.0409(10) Uani 1 1 d . . .
H1 H 0.6897 0.5230 0.0731 0.049 Uiso 1 1 calc R . .
C2 C 0.4981(7) 0.5041(3) 0.1726(3) 0.0415(11) Uani 1 1 d . . .
H2 H 0.3667 0.4897 0.1448 0.050 Uiso 1 1 calc R . .
C3 C 0.5345(7) 0.5083(3) 0.2615(3) 0.0478(12) Uani 1 1 d . . .
H3 H 0.4315 0.4968 0.2959 0.057 Uiso 1 1 calc R . .
C4 C 0.7549(7) 0.5329(3) 0.2903(3) 0.0455(12) Uani 1 1 d . . .
C5 C 0.8551(7) 0.5468(3) 0.3745(3) 0.0399(10) Uani 1 1 d . . .
C6 C 0.7494(8) 0.5369(2) 0.4531(3) 0.0423(11) Uani 1 1 d . . .
C7 C 0.6895(8) 0.6068(3) 0.5027(3) 0.0518(12) Uani 1 1 d . . .
H7 H 0.8217 0.6354 0.5166 0.062 Uiso 1 1 calc R . .
C8 C 0.5915(8) 0.5947(3) 0.5797(3) 0.0483(12) Uani 1 1 d . . .
C9 C 0.4752(8) 0.7737(3) 0.3341(3) 0.0484(12) Uani 1 1 d . . .
C10 C 0.5772(8) 0.7385(3) 0.2701(3) 0.0462(12) Uani 1 1 d . . .
H10A H 0.6568 0.6963 0.2921 0.069 Uiso 1 1 calc R . .
H10B H 0.6734 0.7726 0.2486 0.069 Uiso 1 1 calc R . .
H10C H 0.4693 0.7230 0.2271 0.069 Uiso 1 1 calc R . .
C11 C 0.2135(8) 0.7667(3) 0.3280(3) 0.0609(16) Uani 1 1 d . . .
H11A H 0.1561 0.7562 0.2724 0.091 Uiso 1 1 calc R . .
H11B H 0.1543 0.8122 0.3450 0.091 Uiso 1 1 calc R . .
H11C H 0.1762 0.7275 0.3630 0.091 Uiso 1 1 calc R . .
C12 C 0.4951(8) 0.8607(3) 0.3284(3) 0.0482(12) Uani 1 1 d . . .
H12A H 0.6443 0.8743 0.3328 0.072 Uiso 1 1 calc R . .
H12B H 0.4295 0.8831 0.3722 0.072 Uiso 1 1 calc R . .
H12C H 0.4234 0.8774 0.2768 0.072 Uiso 1 1 calc R . .
C13 C 0.9486(7) 0.3227(3) 0.3835(3) 0.0483(12) Uani 1 1 d . . .
H13 H 0.9464 0.3208 0.4400 0.058 Uiso 1 1 calc R . .
C14 C 1.1370(7) 0.3406(3) 0.3457(3) 0.0437(11) Uani 1 1 d . . .
H14 H 1.2685 0.3539 0.3744 0.052 Uiso 1 1 calc R . .
C15 C 1.0956(7) 0.3354(3) 0.2541(3) 0.0436(11) Uani 1 1 d . . .
H15 H 1.2025 0.3423 0.2200 0.052 Uiso 1 1 calc R . .
C16 C 0.8672(6) 0.3181(2) 0.2224(3) 0.0380(10) Uani 1 1 d . . .
C17 C 0.7516(7) 0.3087(3) 0.1426(3) 0.0466(11) Uani 1 1 d . . .
C18 C 0.8702(7) 0.3181(3) 0.0672(3) 0.0477(12) Uani 1 1 d . . .
C19 C 1.0239(8) 0.2504(3) 0.0565(3) 0.0478(12) Uani 1 1 d . . .
H19 H 1.1469 0.2532 0.0993 0.057 Uiso 1 1 calc R . .
C20 C 1.1086(7) 0.2526(3) -0.0272(3) 0.0422(11) Uani 1 1 d . . .
C21 C 0.8426(7) 0.0452(3) 0.1501(3) 0.0410(10) Uani 1 1 d . . .
C22 C 0.7360(7) 0.0914(3) 0.2145(3) 0.0527(13) Uani 1 1 d . . .
H22A H 0.7822 0.1418 0.2124 0.079 Uiso 1 1 calc R . .
H22B H 0.7781 0.0719 0.2683 0.079 Uiso 1 1 calc R . .
H22C H 0.5822 0.0891 0.2024 0.079 Uiso 1 1 calc R . .
C23 C 0.9733(8) -0.0210(3) 0.1932(3) 0.0513(13) Uani 1 1 d . . .
H23A H 0.9164 -0.0330 0.2434 0.077 Uiso 1 1 calc R . .
H23B H 1.1220 -0.0074 0.2051 0.077 Uiso 1 1 calc R . .
H23C H 0.9612 -0.0631 0.1576 0.077 Uiso 1 1 calc R . .
C24 C 0.6743(7) 0.0232(3) 0.0742(3) 0.0508(12) Uani 1 1 d . . .
H24A H 0.6365 -0.0278 0.0783 0.076 Uiso 1 1 calc R . .
H24B H 0.7372 0.0310 0.0243 0.076 Uiso 1 1 calc R . .
H24C H 0.5475 0.0530 0.0739 0.076 Uiso 1 1 calc R . .
F1 F 0.8894(4) 0.50007(15) 0.50814(15) 0.0458(6) Uani 1 1 d . . .
F2 F 0.5685(4) 0.49677(15) 0.43620(15) 0.0465(6) Uani 1 1 d . . .
F3 F 0.3872(4) 0.57516(16) 0.56477(16) 0.0500(7) Uani 1 1 d . . .
F4 F 0.5906(4) 0.65689(16) 0.62531(16) 0.0517(7) Uani 1 1 d . . .
F5 F 0.6882(4) 0.54683(16) 0.63374(16) 0.0546(7) Uani 1 1 d . . .
F6 F 0.9919(4) 0.38177(15) 0.07147(15) 0.0452(7) Uani 1 1 d . . .
F7 F 0.7255(4) 0.32852(15) 0.00038(15) 0.0460(6) Uani 1 1 d . . .
F8 F 1.1822(4) 0.31998(15) -0.04931(14) 0.0439(6) Uani 1 1 d . . .
F9 F 1.2779(4) 0.20660(15) -0.02807(15) 0.0486(6) Uani 1 1 d . . .
F10 F 0.9536(4) 0.22863(16) -0.08682(15) 0.0510(7) Uani 1 1 d . . .
N1 N 0.5386(6) 0.6527(2) 0.4404(2) 0.0455(9) Uani 1 1 d . . .
H1A H 0.4020 0.6439 0.4498 0.055 Uiso 1 1 d R . .
N2 N 0.9048(6) 0.1768(2) 0.0663(2) 0.0425(9) Uani 1 1 d . . .
H2A H 0.8358 0.1621 0.0179 0.051 Uiso 1 1 d R . .
O1 O 1.0470(5) 0.5692(2) 0.39011(19) 0.0507(9) Uani 1 1 d . . .
O2 O 0.4553(5) 0.78937(18) 0.50122(19) 0.0451(8) Uani 1 1 d . . .
O3 O 0.5567(5) 0.29794(18) 0.12443(19) 0.0465(8) Uani 1 1 d . . .
O4 O 1.1451(5) 0.0601(2) 0.0414(2) 0.0557(9) Uani 1 1 d . . .
S1 S 0.89670(18) 0.55267(7) 0.20778(7) 0.0444(3) Uani 1 1 d . . .
S2 S 0.58043(18) 0.75128(7) 0.44052(7) 0.0444(3) Uani 1 1 d . . .
S3 S 0.71930(19) 0.30452(7) 0.31142(7) 0.0449(3) Uani 1 1 d . . .
S4 S 1.07026(18) 0.10398(7) 0.10945(7) 0.0432(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
C1 C2 1.477(6) . ?
C1 S1 1.815(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.453(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.473(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.470(6) . ?
C4 S1 1.744(4) . ?
C5 O1 1.265(5) . ?
C5 C6 1.529(6) . ?
C6 F2 1.346(5) . ?
C6 F1 1.358(5) . ?
C6 C7 1.578(6) . ?
C7 C8 1.486(7) . ?
C7 N1 1.549(6) . ?
C7 H7 0.9800 . ?
C8 F3 1.321(5) . ?
C8 F5 1.334(6) . ?
C8 F4 1.356(6) . ?
C9 C10 1.442(7) . ?
C9 C12 1.588(7) . ?
C9 C11 1.633(7) . ?
C9 S2 1.839(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.433(6) . ?
C13 S3 1.779(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.500(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.495(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(6) . ?
C16 S3 1.837(4) . ?
C17 O3 1.236(5) . ?
C17 C18 1.527(6) . ?
C18 F7 1.350(5) . ?
C18 F6 1.381(6) . ?
C18 C19 1.583(7) . ?
C19 C20 1.532(6) . ?
C19 N2 1.547(6) . ?
C19 H19 0.9800 . ?
C20 F9 1.349(5) . ?
C20 F10 1.366(5) . ?
C20 F8 1.371(5) . ?
C21 C22 1.560(6) . ?
C21 C23 1.574(6) . ?
C21 C24 1.585(6) . ?
C21 S4 1.960(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 S2 1.809(4) . ?
N1 H1A 0.9000 . ?
N2 S4 1.774(4) . ?
N2 H2A 0.9000 . ?
O2 S2 1.506(3) . ?
O4 S4 1.492(3) . ?

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
C2 C1 S1 106.4(3) . . ?
C2 C1 H1 126.8 . . ?
S1 C1 H1 126.8 . . ?
C3 C2 C1 115.6(4) . . ?
C3 C2 H2 122.2 . . ?
C1 C2 H2 122.2 . . ?
C2 C3 C4 111.6(4) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 H3 124.2 . . ?
C5 C4 C3 129.2(4) . . ?
C5 C4 S1 119.8(3) . . ?
C3 C4 S1 110.8(3) . . ?
O1 C5 C4 122.3(4) . . ?
O1 C5 C6 111.2(4) . . ?
C4 C5 C6 126.5(4) . . ?
F2 C6 F1 109.4(3) . . ?
F2 C6 C5 109.1(4) . . ?
F1 C6 C5 108.1(3) . . ?
F2 C6 C7 107.2(4) . . ?
F1 C6 C7 103.0(4) . . ?
C5 C6 C7 119.6(4) . . ?
C8 C7 N1 111.2(4) . . ?
C8 C7 C6 117.9(4) . . ?
N1 C7 C6 104.7(3) . . ?
C8 C7 H7 107.5 . . ?
N1 C7 H7 107.5 . . ?
C6 C7 H7 107.5 . . ?
F3 C8 F5 107.5(4) . . ?
F3 C8 F4 105.0(4) . . ?
F5 C8 F4 101.9(3) . . ?
F3 C8 C7 111.7(4) . . ?
F5 C8 C7 117.6(4) . . ?
F4 C8 C7 112.1(4) . . ?
C10 C9 C12 110.7(4) . . ?
C10 C9 C11 116.6(4) . . ?
C12 C9 C11 99.1(4) . . ?
C10 C9 S2 117.1(4) . . ?
C12 C9 S2 104.7(3) . . ?
C11 C9 S2 106.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S3 113.1(3) . . ?
C14 C13 H13 123.4 . . ?
S3 C13 H13 123.4 . . ?
C13 C14 C15 111.6(4) . . ?
C13 C14 H14 124.2 . . ?
C15 C14 H14 124.2 . . ?
C16 C15 C14 114.0(4) . . ?
C16 C15 H15 123.0 . . ?
C14 C15 H15 123.0 . . ?
C17 C16 C15 134.6(4) . . ?
C17 C16 S3 117.8(3) . . ?
C15 C16 S3 107.6(3) . . ?
O3 C17 C16 128.1(4) . . ?
O3 C17 C18 112.4(4) . . ?
C16 C17 C18 119.3(4) . . ?
F7 C18 F6 103.7(4) . . ?
F7 C18 C17 109.4(4) . . ?
F6 C18 C17 111.7(4) . . ?
F7 C18 C19 112.1(4) . . ?
F6 C18 C19 108.5(4) . . ?
C17 C18 C19 111.3(4) . . ?
C20 C19 N2 109.8(4) . . ?
C20 C19 C18 111.0(4) . . ?
N2 C19 C18 110.6(4) . . ?
C20 C19 H19 108.5 . . ?
N2 C19 H19 108.5 . . ?
C18 C19 H19 108.5 . . ?
F9 C20 F10 106.6(3) . . ?
F9 C20 F8 105.1(3) . . ?
F10 C20 F8 109.0(4) . . ?
F9 C20 C19 110.4(4) . . ?
F10 C20 C19 110.1(4) . . ?
F8 C20 C19 115.1(4) . . ?
C22 C21 C23 110.3(4) . . ?
C22 C21 C24 111.9(3) . . ?
C23 C21 C24 115.0(4) . . ?
C22 C21 S4 108.9(3) . . ?
C23 C21 S4 102.1(3) . . ?
C24 C21 S4 108.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 N1 S2 117.0(3) . . ?
C7 N1 H1A 108.0 . . ?
S2 N1 H1A 108.4 . . ?
C19 N2 S4 114.8(3) . . ?
C19 N2 H2A 110.5 . . ?
S4 N2 H2A 109.2 . . ?
C4 S1 C1 95.5(2) . . ?
O2 S2 N1 111.60(19) . . ?
O2 S2 C9 111.9(2) . . ?
N1 S2 C9 100.5(2) . . ?
C13 S3 C16 93.6(2) . . ?
O4 S4 N2 108.57(19) . . ?
O4 S4 C21 105.7(2) . . ?
N2 S4 C21 97.41(18) . . ?

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 C1 C2 C3 -2.7(5) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 177.7(5) . . . . ?
C2 C3 C4 S1 2.4(6) . . . . ?
C3 C4 C5 O1 -178.8(5) . . . . ?
S1 C4 C5 O1 -3.9(7) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
S1 C4 C5 C6 176.2(4) . . . . ?
O1 C5 C6 F2 -165.2(4) . . . . ?
C4 C5 C6 F2 14.7(6) . . . . ?
O1 C5 C6 F1 -46.3(5) . . . . ?
C4 C5 C6 F1 133.6(5) . . . . ?
O1 C5 C6 C7 71.0(5) . . . . ?
C4 C5 C6 C7 -109.1(6) . . . . ?
F2 C6 C7 C8 56.6(5) . . . . ?
F1 C6 C7 C8 -58.7(5) . . . . ?
C5 C6 C7 C8 -178.6(4) . . . . ?
F2 C6 C7 N1 -67.6(4) . . . . ?
F1 C6 C7 N1 177.1(3) . . . . ?
C5 C6 C7 N1 57.2(5) . . . . ?
N1 C7 C8 F3 45.0(6) . . . . ?
C6 C7 C8 F3 -75.9(5) . . . . ?
N1 C7 C8 F5 170.0(4) . . . . ?
C6 C7 C8 F5 49.1(6) . . . . ?
N1 C7 C8 F4 -72.5(5) . . . . ?
C6 C7 C8 F4 166.6(4) . . . . ?
S3 C13 C14 C15 -3.1(5) . . . . ?
C13 C14 C15 C16 4.0(6) . . . . ?
C14 C15 C16 C17 179.0(5) . . . . ?
C14 C15 C16 S3 -2.9(5) . . . . ?
C15 C16 C17 O3 -175.9(5) . . . . ?
S3 C16 C17 O3 6.1(7) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
S3 C16 C17 C18 -178.8(4) . . . . ?
O3 C17 C18 F7 13.6(6) . . . . ?
C16 C17 C18 F7 -162.2(4) . . . . ?
O3 C17 C18 F6 127.8(4) . . . . ?
C16 C17 C18 F6 -48.0(6) . . . . ?
O3 C17 C18 C19 -110.8(5) . . . . ?
C16 C17 C18 C19 73.4(6) . . . . ?
F7 C18 C19 C20 46.2(5) . . . . ?
F6 C18 C19 C20 -67.6(5) . . . . ?
C17 C18 C19 C20 169.1(4) . . . . ?
F7 C18 C19 N2 -75.9(5) . . . . ?
F6 C18 C19 N2 170.2(3) . . . . ?
C17 C18 C19 N2 47.0(5) . . . . ?
N2 C19 C20 F9 -72.7(4) . . . . ?
C18 C19 C20 F9 164.7(4) . . . . ?
N2 C19 C20 F10 44.8(5) . . . . ?
C18 C19 C20 F10 -77.8(5) . . . . ?
N2 C19 C20 F8 168.6(3) . . . . ?
C18 C19 C20 F8 46.0(5) . . . . ?
C8 C7 N1 S2 93.9(4) . . . . ?
C6 C7 N1 S2 -137.8(3) . . . . ?
C20 C19 N2 S4 89.2(4) . . . . ?
C18 C19 N2 S4 -148.0(3) . . . . ?
C5 C4 S1 C1 -179.3(4) . . . . ?
C3 C4 S1 C1 -3.5(4) . . . . ?
C2 C1 S1 C4 3.5(4) . . . . ?
C7 N1 S2 O2 -87.6(3) . . . . ?
C7 N1 S2 C9 153.6(3) . . . . ?
C10 C9 S2 O2 -177.9(4) . . . . ?
C12 C9 S2 O2 59.0(3) . . . . ?
C11 C9 S2 O2 -45.4(4) . . . . ?
C10 C9 S2 N1 -59.4(4) . . . . ?
C12 C9 S2 N1 177.6(3) . . . . ?
C11 C9 S2 N1 73.2(4) . . . . ?
C14 C13 S3 C16 1.3(4) . . . . ?
C17 C16 S3 C13 179.4(4) . . . . ?
C15 C16 S3 C13 1.0(3) . . . . ?
C19 N2 S4 O4 -93.4(3) . . . . ?
C19 N2 S4 C21 157.3(3) . . . . ?
C22 C21 S4 O4 -173.2(3) . . . . ?
C23 C21 S4 O4 70.2(3) . . . . ?
C24 C21 S4 O4 -51.5(3) . . . . ?
C22 C21 S4 N2 -61.5(3) . . . . ?
C23 C21 S4 N2 -178.1(3) . . . . ?
C24 C21 S4 N2 60.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 972034'
