# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
#
#  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_c009
#TrackingRef 'C009.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 F2 N O7 S2'
_chemical_formula_weight         577.60

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   8.2718(7)
_cell_length_b                   13.6799(13)
_cell_length_c                   23.831(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2696.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4443
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.81

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   MUlti-scan
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19152
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6196
_reflns_number_gt                5640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0896P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_number_reflns         6196
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.99965(6) 0.10550(4) 0.918504(18) 0.01472(11) Uani 1 1 d . . .
S2 S 1.01594(6) 0.25358(4) 0.821324(19) 0.01652(12) Uani 1 1 d . . .
F1 F 0.39050(16) -0.22249(10) 0.82686(5) 0.0258(3) Uani 1 1 d . . .
F2 F 0.91053(16) 0.01119(10) 0.74269(5) 0.0232(3) Uani 1 1 d . . .
O3 O 0.83741(18) -0.24460(11) 0.89542(6) 0.0212(3) Uani 1 1 d . . .
O5 O 0.95542(19) 0.19345(12) 0.94740(6) 0.0234(4) Uani 1 1 d . . .
O4 O 0.90906(18) 0.01817(11) 0.92935(6) 0.0201(3) Uani 1 1 d . . .
O6 O 1.03670(18) 0.24729(11) 0.76194(6) 0.0252(4) Uani 1 1 d . . .
O1 O 1.00175(19) -0.10432(10) 0.83436(6) 0.0200(3) Uani 1 1 d . . .
O7 O 0.88561(19) 0.31060(12) 0.84325(7) 0.0230(4) Uani 1 1 d . . .
O2 O 0.68185(19) -0.31155(11) 0.82655(6) 0.0234(4) Uani 1 1 d . . .
N1 N 0.7290(2) -0.14628(12) 0.83171(7) 0.0158(4) Uani 1 1 d . . .
C1 C 0.8641(3) -0.08707(16) 0.82208(8) 0.0161(4) Uani 1 1 d . . .
C2 C 0.8066(3) 0.00273(16) 0.78860(8) 0.0160(4) Uani 1 1 d . . .
C3 C 0.6376(3) -0.02457(16) 0.77223(9) 0.0176(5) Uani 1 1 d . . .
C4 C 0.5257(3) 0.02620(17) 0.74030(9) 0.0227(5) Uani 1 1 d . . .
H4 H 0.5548 0.0853 0.7220 0.027 Uiso 1 1 calc R . .
C5 C 0.3702(3) -0.01104(18) 0.73562(10) 0.0244(5) Uani 1 1 d . . .
H5 H 0.2931 0.0214 0.7127 0.029 Uiso 1 1 calc R . .
C6 C 0.3266(3) -0.09549(17) 0.76432(9) 0.0206(5) Uani 1 1 d . . .
H6 H 0.2192 -0.1197 0.7616 0.025 Uiso 1 1 calc R . .
C7 C 0.4387(3) -0.14408(16) 0.79663(8) 0.0166(4) Uani 1 1 d . . .
C8 C 0.5963(2) -0.11080(16) 0.79967(8) 0.0142(4) Uani 1 1 d . . .
C9 C 0.7449(3) -0.24461(16) 0.85022(8) 0.0176(4) Uani 1 1 d . . .
C10 C 0.9138(3) -0.33587(17) 0.91542(10) 0.0244(5) Uani 1 1 d . . .
C11 C 1.0176(3) -0.37701(19) 0.86895(10) 0.0345(6) Uani 1 1 d . . .
H11A H 0.9484 -0.3988 0.8380 0.052 Uiso 1 1 calc R . .
H11B H 1.0799 -0.4326 0.8833 0.052 Uiso 1 1 calc R . .
H11C H 1.0918 -0.3264 0.8554 0.052 Uiso 1 1 calc R . .
C12 C 0.7851(4) -0.40678(19) 0.93556(11) 0.0341(6) Uani 1 1 d . . .
H12A H 0.7176 -0.3749 0.9639 0.051 Uiso 1 1 calc R . .
H12B H 0.8371 -0.4645 0.9520 0.051 Uiso 1 1 calc R . .
H12C H 0.7177 -0.4268 0.9038 0.051 Uiso 1 1 calc R . .
C13 C 1.0173(4) -0.2981(2) 0.96357(10) 0.0382(7) Uani 1 1 d . . .
H13A H 1.0927 -0.2487 0.9494 0.057 Uiso 1 1 calc R . .
H13B H 1.0783 -0.3525 0.9800 0.057 Uiso 1 1 calc R . .
H13C H 0.9476 -0.2690 0.9923 0.057 Uiso 1 1 calc R . .
C14 C 0.8130(2) 0.09837(15) 0.82154(9) 0.0164(4) Uani 1 1 d . . .
H14A H 0.7393 0.0931 0.8541 0.020 Uiso 1 1 calc R . .
H14B H 0.7721 0.1517 0.7973 0.020 Uiso 1 1 calc R . .
C15 C 0.9829(3) 0.12675(14) 0.84301(8) 0.0139(4) Uani 1 1 d . . .
H15 H 1.0643 0.0847 0.8235 0.017 Uiso 1 1 calc R . .
C16 C 1.2065(3) 0.07960(15) 0.93088(8) 0.0145(4) Uani 1 1 d . . .
C17 C 1.2680(3) -0.00903(17) 0.91262(8) 0.0192(5) Uani 1 1 d . . .
H17 H 1.2015 -0.0548 0.8934 0.023 Uiso 1 1 calc R . .
C18 C 1.4295(3) -0.02898(19) 0.92318(8) 0.0242(5) Uani 1 1 d . . .
H18 H 1.4745 -0.0894 0.9112 0.029 Uiso 1 1 calc R . .
C19 C 1.5252(3) 0.03776(18) 0.95079(8) 0.0239(5) Uani 1 1 d . . .
H19 H 1.6361 0.0236 0.9572 0.029 Uiso 1 1 calc R . .
C20 C 1.4610(3) 0.12541(17) 0.96931(9) 0.0246(5) Uani 1 1 d . . .
H20 H 1.5274 0.1708 0.9888 0.030 Uiso 1 1 calc R . .
C21 C 1.2992(3) 0.14708(16) 0.95943(9) 0.0212(5) Uani 1 1 d . . .
H21 H 1.2537 0.2069 0.9720 0.025 Uiso 1 1 calc R . .
C22 C 1.1983(3) 0.29365(15) 0.85128(8) 0.0158(4) Uani 1 1 d . . .
C23 C 1.1928(3) 0.36051(16) 0.89486(9) 0.0198(5) Uani 1 1 d . . .
H23 H 1.0922 0.3825 0.9094 0.024 Uiso 1 1 calc R . .
C24 C 1.3374(3) 0.39478(18) 0.91688(10) 0.0264(5) Uani 1 1 d . . .
H24 H 1.3367 0.4406 0.9468 0.032 Uiso 1 1 calc R . .
C25 C 1.4828(3) 0.36197(17) 0.89500(10) 0.0288(5) Uani 1 1 d . . .
H25 H 1.5814 0.3855 0.9103 0.035 Uiso 1 1 calc R . .
C26 C 1.4869(3) 0.29609(17) 0.85152(9) 0.0267(5) Uani 1 1 d . . .
H26 H 1.5878 0.2744 0.8371 0.032 Uiso 1 1 calc R . .
C27 C 1.3433(3) 0.26111(17) 0.82850(9) 0.0214(5) Uani 1 1 d . . .
H27 H 1.3444 0.2162 0.7981 0.026 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0103(2) 0.0176(2) 0.0163(2) 0.00219(19) 0.0013(2) 0.0018(2)
S2 0.0117(2) 0.0169(2) 0.0209(2) 0.0050(2) -0.0035(2) -0.0017(2)
F1 0.0176(6) 0.0266(7) 0.0332(7) 0.0048(6) 0.0009(6) -0.0078(6)
F2 0.0194(7) 0.0300(8) 0.0202(6) 0.0006(6) 0.0055(5) -0.0077(6)
O3 0.0245(8) 0.0172(8) 0.0218(7) 0.0008(6) -0.0089(6) 0.0001(7)
O5 0.0221(9) 0.0251(8) 0.0229(7) 0.0000(7) 0.0048(6) 0.0071(7)
O4 0.0121(8) 0.0226(8) 0.0255(8) 0.0074(7) 0.0024(6) -0.0001(6)
O6 0.0257(9) 0.0282(8) 0.0215(7) 0.0082(7) -0.0069(6) -0.0078(8)
O1 0.0120(7) 0.0219(7) 0.0262(7) -0.0042(6) -0.0030(7) -0.0005(7)
O7 0.0134(8) 0.0195(8) 0.0361(9) 0.0034(7) -0.0033(7) 0.0013(7)
O2 0.0231(9) 0.0186(8) 0.0284(8) -0.0015(7) -0.0073(7) -0.0028(7)
N1 0.0114(9) 0.0165(9) 0.0194(9) 0.0013(7) -0.0044(7) -0.0001(7)
C1 0.0146(11) 0.0183(11) 0.0154(9) -0.0077(9) 0.0008(8) -0.0030(8)
C2 0.0140(11) 0.0188(11) 0.0151(9) 0.0020(8) 0.0008(8) -0.0041(9)
C3 0.0155(11) 0.0215(12) 0.0157(10) 0.0004(9) 0.0004(8) -0.0020(9)
C4 0.0245(13) 0.0226(11) 0.0209(10) 0.0047(9) -0.0071(10) -0.0039(10)
C5 0.0199(12) 0.0269(13) 0.0264(11) -0.0012(10) -0.0096(10) 0.0014(10)
C6 0.0112(10) 0.0271(12) 0.0233(10) -0.0077(10) -0.0032(9) -0.0009(9)
C7 0.0161(10) 0.0175(11) 0.0162(10) -0.0010(9) 0.0023(8) -0.0043(9)
C8 0.0109(10) 0.0182(11) 0.0134(9) -0.0017(9) -0.0017(8) 0.0009(9)
C9 0.0160(10) 0.0187(11) 0.0180(10) -0.0005(9) -0.0004(8) -0.0010(9)
C10 0.0282(13) 0.0178(11) 0.0273(12) 0.0055(10) -0.0089(10) 0.0015(10)
C11 0.0300(14) 0.0311(13) 0.0424(13) 0.0056(11) -0.0038(12) 0.0118(13)
C12 0.0401(16) 0.0259(13) 0.0362(13) 0.0098(11) -0.0102(12) -0.0044(12)
C13 0.0415(17) 0.0338(14) 0.0391(13) 0.0077(11) -0.0214(13) -0.0047(14)
C14 0.0114(9) 0.0168(10) 0.0210(10) 0.0037(9) -0.0037(8) -0.0022(9)
C15 0.0118(10) 0.0138(9) 0.0163(9) 0.0010(7) -0.0013(8) 0.0012(8)
C16 0.0101(10) 0.0204(11) 0.0129(9) 0.0047(8) 0.0008(8) 0.0005(8)
C17 0.0154(11) 0.0271(12) 0.0151(9) -0.0074(9) -0.0041(8) 0.0034(9)
C18 0.0176(12) 0.0403(14) 0.0146(10) -0.0060(10) -0.0019(9) 0.0131(10)
C19 0.0089(11) 0.0454(14) 0.0174(9) 0.0117(10) -0.0002(8) -0.0011(10)
C20 0.0219(13) 0.0260(12) 0.0258(11) 0.0090(10) -0.0098(9) -0.0106(10)
C21 0.0238(12) 0.0194(11) 0.0204(10) 0.0047(9) -0.0061(9) -0.0013(10)
C22 0.0139(10) 0.0157(10) 0.0178(10) 0.0058(8) -0.0007(8) -0.0032(9)
C23 0.0178(11) 0.0178(11) 0.0239(11) 0.0045(9) -0.0005(9) -0.0015(9)
C24 0.0308(13) 0.0199(12) 0.0283(12) 0.0037(10) -0.0084(10) -0.0046(10)
C25 0.0174(12) 0.0307(13) 0.0383(12) 0.0115(11) -0.0100(11) -0.0101(11)
C26 0.0130(11) 0.0300(12) 0.0370(12) 0.0121(10) 0.0010(11) -0.0009(11)
C27 0.0184(11) 0.0222(12) 0.0237(11) 0.0067(10) 0.0027(8) -0.0005(9)

_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 O5 1.4337(16) . ?
S1 O4 1.4337(16) . ?
S1 C16 1.772(2) . ?
S1 C15 1.8277(19) . ?
S2 O6 1.4283(15) . ?
S2 O7 1.4295(16) . ?
S2 C22 1.756(2) . ?
S2 C15 1.831(2) . ?
F1 C7 1.352(2) . ?
F2 C2 1.396(2) . ?
O3 C9 1.322(2) . ?
O3 C10 1.478(3) . ?
O1 C1 1.199(3) . ?
O2 C9 1.195(2) . ?
N1 C1 1.400(3) . ?
N1 C9 1.422(3) . ?
N1 C8 1.422(3) . ?
C1 C2 1.540(3) . ?
C2 C3 1.499(3) . ?
C2 C14 1.527(3) . ?
C3 C4 1.385(3) . ?
C3 C8 1.391(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C10 C11 1.510(3) . ?
C10 C12 1.518(3) . ?
C10 C13 1.522(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.546(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C21 1.380(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 C27 1.390(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 H27 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
O5 S1 O4 118.64(9) . . ?
O5 S1 C16 109.53(10) . . ?
O4 S1 C16 107.94(10) . . ?
O5 S1 C15 108.66(9) . . ?
O4 S1 C15 105.69(9) . . ?
C16 S1 C15 105.59(9) . . ?
O6 S2 O7 119.06(10) . . ?
O6 S2 C22 108.56(9) . . ?
O7 S2 C22 109.19(10) . . ?
O6 S2 C15 103.92(9) . . ?
O7 S2 C15 107.54(10) . . ?
C22 S2 C15 108.01(9) . . ?
C9 O3 C10 120.68(17) . . ?
C1 N1 C9 121.63(17) . . ?
C1 N1 C8 109.31(17) . . ?
C9 N1 C8 124.13(17) . . ?
O1 C1 N1 127.2(2) . . ?
O1 C1 C2 125.24(19) . . ?
N1 C1 C2 107.43(17) . . ?
F2 C2 C3 113.02(16) . . ?
F2 C2 C14 108.09(16) . . ?
C3 C2 C14 112.32(18) . . ?
F2 C2 C1 106.36(17) . . ?
C3 C2 C1 102.97(17) . . ?
C14 C2 C1 113.98(16) . . ?
C4 C3 C8 121.3(2) . . ?
C4 C3 C2 129.9(2) . . ?
C8 C3 C2 108.51(18) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
F1 C7 C6 118.85(19) . . ?
F1 C7 C8 120.74(19) . . ?
C6 C7 C8 120.4(2) . . ?
C7 C8 C3 119.0(2) . . ?
C7 C8 N1 130.0(2) . . ?
C3 C8 N1 110.67(18) . . ?
O2 C9 O3 129.6(2) . . ?
O2 C9 N1 122.55(18) . . ?
O3 C9 N1 107.85(18) . . ?
O3 C10 C11 108.74(18) . . ?
O3 C10 C12 110.0(2) . . ?
C11 C10 C12 113.1(2) . . ?
O3 C10 C13 101.36(18) . . ?
C11 C10 C13 111.1(2) . . ?
C12 C10 C13 111.9(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 C15 114.65(17) . . ?
C2 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C2 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 S1 110.78(14) . . ?
C14 C15 S2 106.28(13) . . ?
S1 C15 S2 114.67(10) . . ?
C14 C15 H15 108.3 . . ?
S1 C15 H15 108.3 . . ?
S2 C15 H15 108.3 . . ?
C21 C16 C17 122.4(2) . . ?
C21 C16 S1 119.03(17) . . ?
C17 C16 S1 118.51(16) . . ?
C16 C17 C18 118.0(2) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 118.4(2) . . ?
C16 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C27 122.2(2) . . ?
C23 C22 S2 118.87(17) . . ?
C27 C22 S2 118.84(16) . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 118.2(2) . . ?
C22 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.054


_database_code_depnum_ccdc_archive 'CCDC 929593'