# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sa2743

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 N3 O2, C F3 O3 S'
_chemical_formula_sum            'C33 H30 F3 N3 O5 S'
_chemical_formula_weight         637.66

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.012(2)
_cell_length_b                   13.115(4)
_cell_length_c                   15.516(5)
_cell_angle_alpha                102.467(3)
_cell_angle_beta                 104.463(4)
_cell_angle_gamma                98.556(3)
_cell_volume                     1505.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5528
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19349
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6868
_reflns_number_gt                6423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'


_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)+(0.0561P)²+0.5692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6868
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_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
S1 S 0.95421(5) 0.16530(3) 0.09538(3) 0.02881(12) Uani 1 1 d . . .
F1 F 0.91505(19) 0.33595(9) 0.20767(10) 0.0580(4) Uani 1 1 d . . .
F2 F 0.67383(17) 0.22467(15) 0.12892(10) 0.0711(4) Uani 1 1 d . . .
F3 F 0.84524(19) 0.19184(10) 0.24368(8) 0.0524(3) Uani 1 1 d . . .
O1 O 0.58758(16) 0.02708(9) 0.31315(8) 0.0325(3) Uani 1 1 d . . .
O2 O 0.8201(2) 0.51182(10) 0.56489(9) 0.0465(4) Uani 1 1 d . . .
O3 O 0.91947(18) 0.21361(12) 0.01994(9) 0.0443(3) Uani 1 1 d . . .
O4 O 0.8677(2) 0.05528(11) 0.07472(10) 0.0475(3) Uani 1 1 d . . .
O5 O 1.13605(16) 0.19236(11) 0.15106(9) 0.0391(3) Uani 1 1 d . . .
N1 N 0.48405(17) -0.16616(10) 0.12292(9) 0.0238(3) Uani 1 1 d . . .
N2 N 0.28138(16) -0.12185(10) 0.18748(8) 0.0230(3) Uani 1 1 d . . .
N3 N 0.43895(18) 0.15540(10) 0.27650(9) 0.0270(3) Uani 1 1 d . . .
H3 H 0.3480 0.1652 0.2361 0.032 Uiso 1 1 calc R . .
C1 C 0.3573(2) -0.02144(12) 0.17063(10) 0.0248(3) Uani 1 1 d . . .
H1 H 0.2637 0.0107 0.1374 0.030 Uiso 1 1 calc R . .
C2 C 0.35982(19) -0.19890(12) 0.16014(10) 0.0220(3) Uani 1 1 d . . .
C3 C 0.4755(2) -0.05822(12) 0.11065(11) 0.0266(3) Uani 1 1 d . . .
H3A H 0.4216 -0.0611 0.0452 0.032 Uiso 1 1 calc R . .
H3B H 0.5941 -0.0105 0.1330 0.032 Uiso 1 1 calc R . .
C4 C 0.4720(2) 0.05660(12) 0.26246(10) 0.0246(3) Uani 1 1 d . . .
C5 C 0.5371(2) 0.24562(13) 0.35046(11) 0.0272(3) Uani 1 1 d . . .
C6 C 0.5438(2) 0.34575(14) 0.33529(12) 0.0340(4) Uani 1 1 d . . .
H6 H 0.4844 0.3524 0.2762 0.041 Uiso 1 1 calc R . .
C7 C 0.6364(3) 0.43734(14) 0.40523(12) 0.0360(4) Uani 1 1 d . . .
H7 H 0.6396 0.5059 0.3939 0.043 Uiso 1 1 calc R . .
C8 C 0.7238(2) 0.42800(14) 0.49124(12) 0.0336(4) Uani 1 1 d . . .
C9 C 0.7180(3) 0.32708(14) 0.50666(12) 0.0379(4) Uani 1 1 d . . .
H9 H 0.7789 0.3204 0.5654 0.045 Uiso 1 1 calc R . .
C10 C 0.6242(2) 0.23624(14) 0.43723(12) 0.0346(4) Uani 1 1 d . . .
H10 H 0.6193 0.1677 0.4487 0.042 Uiso 1 1 calc R . .
C11 C 0.8286(3) 0.61675(16) 0.55226(15) 0.0535(6) Uani 1 1 d . . .
H11A H 0.8832 0.6230 0.5032 0.080 Uiso 1 1 calc R . .
H11B H 0.8993 0.6693 0.6099 0.080 Uiso 1 1 calc R . .
H11C H 0.7091 0.6300 0.5350 0.080 Uiso 1 1 calc R . .
C12 C 0.1167(2) -0.13431(13) 0.21304(11) 0.0273(3) Uani 1 1 d . . .
H12A H 0.0820 -0.2088 0.2162 0.033 Uiso 1 1 calc R . .
H12B H 0.0221 -0.1211 0.1646 0.033 Uiso 1 1 calc R . .
C13 C 0.1341(2) -0.05853(12) 0.30490(11) 0.0254(3) Uani 1 1 d . . .
C14 C 0.0265(2) 0.01475(13) 0.30927(12) 0.0321(4) Uani 1 1 d . . .
H14 H -0.0545 0.0185 0.2543 0.039 Uiso 1 1 calc R . .
C15 C 0.0361(3) 0.08274(15) 0.39319(13) 0.0409(4) Uani 1 1 d . . .
H15 H -0.0396 0.1319 0.3958 0.049 Uiso 1 1 calc R . .
C16 C 0.1563(3) 0.07873(16) 0.47313(13) 0.0412(4) Uani 1 1 d . . .
H16 H 0.1645 0.1262 0.5305 0.049 Uiso 1 1 calc R . .
C17 C 0.2643(3) 0.00607(16) 0.46995(12) 0.0393(4) Uani 1 1 d . . .
H17 H 0.3462 0.0031 0.5250 0.047 Uiso 1 1 calc R . .
C18 C 0.2527(2) -0.06242(14) 0.38612(12) 0.0341(4) Uani 1 1 d . . .
H18 H 0.3265 -0.1127 0.3840 0.041 Uiso 1 1 calc R . .
C19 C 0.8348(2) -0.30755(15) 0.30630(12) 0.0355(4) Uani 1 1 d . . .
H19 H 0.8826 -0.2782 0.3711 0.043 Uiso 1 1 calc R . .
C1A C 0.3120(2) -0.30971(12) 0.16622(11) 0.0246(3) Uani 1 1 d . . .
C20 C 0.3443(2) -0.33336(14) 0.25137(12) 0.0317(4) Uani 1 1 d . . .
H20 H 0.3923 -0.2777 0.3069 0.038 Uiso 1 1 calc R . .
C21 C 0.3057(3) -0.43881(15) 0.25449(14) 0.0397(4) Uani 1 1 d . . .
H21 H 0.3294 -0.4558 0.3123 0.048 Uiso 1 1 calc R . .
C22 C 0.2326(2) -0.51943(14) 0.17346(15) 0.0405(4) Uani 1 1 d . . .
H22 H 0.2075 -0.5917 0.1757 0.049 Uiso 1 1 calc R . .
C23 C 0.1961(2) -0.49524(14) 0.08932(14) 0.0390(4) Uani 1 1 d . . .
H23 H 0.1424 -0.5508 0.0341 0.047 Uiso 1 1 calc R . .
C24 C 0.2373(2) -0.39041(13) 0.08489(12) 0.0320(4) Uani 1 1 d . . .
H24 H 0.2146 -0.3740 0.0269 0.038 Uiso 1 1 calc R . .
C25 C 0.6101(2) -0.22298(12) 0.09701(11) 0.0254(3) Uani 1 1 d . . .
C26 C 0.6697(2) -0.20718(15) 0.02753(12) 0.0353(4) Uani 1 1 d . . .
H26A H 0.6285 -0.1580 -0.0051 0.042 Uiso 1 1 calc R . .
H26B H 0.7537 -0.2451 0.0103 0.042 Uiso 1 1 calc R . .
C27 C 0.6830(2) -0.28938(13) 0.15719(11) 0.0260(3) Uani 1 1 d . . .
C28 C 0.6946(3) -0.39263(15) 0.11775(13) 0.0407(4) Uani 1 1 d . . .
H28 H 0.6454 -0.4228 0.0531 0.049 Uiso 1 1 calc R . .
C29 C 0.7777(3) -0.45197(17) 0.17234(16) 0.0518(5) Uani 1 1 d . . .
H29 H 0.7858 -0.5224 0.1447 0.062 Uiso 1 1 calc R . .
C30 C 0.8487(3) -0.40983(17) 0.26624(14) 0.0435(5) Uani 1 1 d . . .
H30 H 0.9067 -0.4505 0.3032 0.052 Uiso 1 1 calc R . .
C31 C 0.7514(2) -0.24780(13) 0.25248(11) 0.0287(3) Uani 1 1 d . . .
H31 H 0.7409 -0.1781 0.2806 0.034 Uiso 1 1 calc R . .
C32 C 0.8421(2) 0.23263(14) 0.17266(12) 0.0324(4) 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
S1 O4 1.4343(14) . ?
S1 O3 1.4349(13) . ?
S1 O5 1.4423(13) . ?
S1 C32 1.8277(19) . ?
F1 C32 1.327(2) . ?
F2 C32 1.327(2) . ?
F3 C32 1.321(2) . ?
O1 C4 1.2248(19) . ?
O2 C8 1.369(2) . ?
O2 C11 1.426(2) . ?
N1 C2 1.3325(19) . ?
N1 C25 1.426(2) . ?
N1 C3 1.4778(19) . ?
N2 C2 1.3164(19) . ?
N2 C12 1.4660(19) . ?
N2 C1 1.471(2) . ?
N3 C4 1.344(2) . ?
N3 C5 1.422(2) . ?
N3 H3 0.8800 . ?
C1 C4 1.536(2) . ?
C1 C3 1.542(2) . ?
C1 H1 1.0000 . ?
C2 C1A 1.476(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.379(2) . ?
C5 C10 1.394(2) . ?
C6 C7 1.393(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.512(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.385(2) . ?
C13 C18 1.392(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C31 1.384(2) . ?
C19 C30 1.385(3) . ?
C19 H19 0.9500 . ?
C1A C24 1.389(2) . ?
C1A C20 1.392(2) . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.326(2) . ?
C25 C27 1.484(2) . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C27 C28 1.387(2) . ?
C27 C31 1.393(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 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
O4 S1 O3 115.51(9) . . ?
O4 S1 O5 115.48(9) . . ?
O3 S1 O5 114.46(8) . . ?
O4 S1 C32 102.49(8) . . ?
O3 S1 C32 103.07(8) . . ?
O5 S1 C32 103.20(8) . . ?
C8 O2 C11 117.38(15) . . ?
C2 N1 C25 127.37(13) . . ?
C2 N1 C3 110.08(12) . . ?
C25 N1 C3 122.56(12) . . ?
C2 N2 C12 126.41(13) . . ?
C2 N2 C1 111.20(12) . . ?
C12 N2 C1 121.19(12) . . ?
C4 N3 C5 126.14(13) . . ?
C4 N3 H3 116.9 . . ?
C5 N3 H3 116.9 . . ?
N2 C1 C4 109.61(12) . . ?
N2 C1 C3 102.30(12) . . ?
C4 C1 C3 109.67(13) . . ?
N2 C1 H1 111.6 . . ?
C4 C1 H1 111.6 . . ?
C3 C1 H1 111.6 . . ?
N2 C2 N1 111.95(13) . . ?
N2 C2 C1A 124.42(13) . . ?
N1 C2 C1A 123.59(13) . . ?
N1 C3 C1 102.19(12) . . ?
N1 C3 H3A 111.3 . . ?
C1 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C1 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
O1 C4 N3 126.09(14) . . ?
O1 C4 C1 119.37(14) . . ?
N3 C4 C1 114.44(13) . . ?
C6 C5 C10 119.32(15) . . ?
C6 C5 N3 118.27(14) . . ?
C10 C5 N3 122.40(15) . . ?
C5 C6 C7 121.01(16) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.67(16) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O2 C8 C7 124.99(16) . . ?
O2 C8 C9 115.54(15) . . ?
C7 C8 C9 119.47(16) . . ?
C10 C9 C8 120.71(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 119.81(16) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.24(13) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 118.85(15) . . ?
C14 C13 C12 119.58(14) . . ?
C18 C13 C12 121.55(14) . . ?
C13 C14 C15 120.60(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.80(17) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.30(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.61(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 120.83(16) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C31 C19 C30 120.39(17) . . ?
C31 C19 H19 119.8 . . ?
C30 C19 H19 119.8 . . ?
C24 C1A C20 120.59(15) . . ?
C24 C1A C2 118.49(14) . . ?
C20 C1A C2 120.91(14) . . ?
C21 C20 C1A 119.45(17) . . ?
C21 C20 H20 120.3 . . ?
C1A C20 H20 120.3 . . ?
C22 C21 C20 120.01(17) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.30(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.40(17) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C1A 119.21(17) . . ?
C23 C24 H24 120.4 . . ?
C1A C24 H24 120.4 . . ?
C26 C25 N1 120.09(15) . . ?
C26 C25 C27 122.70(15) . . ?
N1 C25 C27 116.88(13) . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C28 C27 C31 118.95(15) . . ?
C28 C27 C25 119.61(15) . . ?
C31 C27 C25 121.30(15) . . ?
C29 C28 C27 120.24(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.68(18) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C19 119.38(17) . . ?
C29 C30 H30 120.3 . . ?
C19 C30 H30 120.3 . . ?
C19 C31 C27 120.32(16) . . ?
C19 C31 H31 119.8 . . ?
C27 C31 H31 119.8 . . ?
F3 C32 F2 106.94(16) . . ?
F3 C32 F1 106.37(15) . . ?
F2 C32 F1 107.33(15) . . ?
F3 C32 S1 112.39(12) . . ?
F2 C32 S1 111.18(13) . . ?
F1 C32 S1 112.30(12) . . ?

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
C2 N2 C1 C4 -106.18(14) . . . . ?
C12 N2 C1 C4 85.54(16) . . . . ?
C2 N2 C1 C3 10.14(15) . . . . ?
C12 N2 C1 C3 -158.14(13) . . . . ?
C12 N2 C2 N1 166.24(13) . . . . ?
C1 N2 C2 N1 -1.29(17) . . . . ?
C12 N2 C2 C1A -11.4(2) . . . . ?
C1 N2 C2 C1A -178.98(13) . . . . ?
C25 N1 C2 N2 171.23(14) . . . . ?
C3 N1 C2 N2 -8.92(17) . . . . ?
C25 N1 C2 C1A -11.1(2) . . . . ?
C3 N1 C2 C1A 168.78(13) . . . . ?
C2 N1 C3 C1 14.44(16) . . . . ?
C25 N1 C3 C1 -165.70(13) . . . . ?
N2 C1 C3 N1 -13.98(14) . . . . ?
C4 C1 C3 N1 102.30(13) . . . . ?
C5 N3 C4 O1 3.2(3) . . . . ?
C5 N3 C4 C1 -173.06(14) . . . . ?
N2 C1 C4 O1 52.54(19) . . . . ?
C3 C1 C4 O1 -59.02(19) . . . . ?
N2 C1 C4 N3 -130.88(14) . . . . ?
C3 C1 C4 N3 117.56(15) . . . . ?
C4 N3 C5 C6 150.34(17) . . . . ?
C4 N3 C5 C10 -30.4(3) . . . . ?
C10 C5 C6 C7 0.1(3) . . . . ?
N3 C5 C6 C7 179.41(16) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C11 O2 C8 C7 1.0(3) . . . . ?
C11 O2 C8 C9 -179.59(19) . . . . ?
C6 C7 C8 O2 179.40(18) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
O2 C8 C9 C10 179.87(18) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C5 1.1(3) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
N3 C5 C10 C9 179.94(17) . . . . ?
C2 N2 C12 C13 130.01(15) . . . . ?
C1 N2 C12 C13 -63.60(18) . . . . ?
N2 C12 C13 C14 120.22(16) . . . . ?
N2 C12 C13 C18 -61.6(2) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 177.93(16) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C12 C13 C18 C17 -178.64(17) . . . . ?
N2 C2 C1A C24 112.47(17) . . . . ?
N1 C2 C1A C24 -65.0(2) . . . . ?
N2 C2 C1A C20 -68.8(2) . . . . ?
N1 C2 C1A C20 113.78(18) . . . . ?
C24 C1A C20 C21 1.8(2) . . . . ?
C2 C1A C20 C21 -176.89(15) . . . . ?
C1A C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C22 C23 C24 C1A -1.5(3) . . . . ?
C20 C1A C24 C23 -0.5(2) . . . . ?
C2 C1A C24 C23 178.26(15) . . . . ?
C2 N1 C25 C26 149.90(17) . . . . ?
C3 N1 C25 C26 -29.9(2) . . . . ?
C2 N1 C25 C27 -36.6(2) . . . . ?
C3 N1 C25 C27 143.58(14) . . . . ?
C26 C25 C27 C28 -52.6(2) . . . . ?
N1 C25 C27 C28 134.11(17) . . . . ?
C26 C25 C27 C31 123.05(18) . . . . ?
N1 C25 C27 C31 -50.3(2) . . . . ?
C31 C27 C28 C29 -1.9(3) . . . . ?
C25 C27 C28 C29 173.83(19) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C19 0.7(3) . . . . ?
C31 C19 C30 C29 -0.5(3) . . . . ?
C30 C19 C31 C27 -1.0(3) . . . . ?
C28 C27 C31 C19 2.1(2) . . . . ?
C25 C27 C31 C19 -173.50(15) . . . . ?
O4 S1 C32 F3 53.95(15) . . . . ?
O3 S1 C32 F3 174.22(13) . . . . ?
O5 S1 C32 F3 -66.36(14) . . . . ?
O4 S1 C32 F2 -65.89(15) . . . . ?
O3 S1 C32 F2 54.39(15) . . . . ?
O5 S1 C32 F2 173.80(13) . . . . ?
O4 S1 C32 F1 173.84(13) . . . . ?
O3 S1 C32 F1 -65.89(14) . . . . ?
O5 S1 C32 F1 53.53(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O5 0.88 2.00 2.8829(18) 176.3 1_455

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 1015230'
