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

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#
#                 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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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 Br O6 S2'
_chemical_formula_weight         601.51

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   9.536(6)
_cell_length_b                   16.366(11)
_cell_length_c                   16.808(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.474(13)
_cell_angle_gamma                90.00
_cell_volume                     2611(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9623
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26386
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.95
_reflns_number_total             6198
_reflns_number_gt                3202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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)+(0.0290P)²+0.0000P] 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         6198
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Br1 Br 0.83575(4) 0.58336(2) 1.01417(2) 0.03441(12) Uani 1 1 d . . .
S1 S 0.57574(8) 0.90098(5) 0.69583(5) 0.0220(2) Uani 1 1 d . . .
S2 S 0.13763(8) 0.70758(5) 0.73190(5) 0.0241(2) Uani 1 1 d . . .
O1 O 0.4618(2) 0.95907(11) 0.68493(13) 0.0252(5) Uani 1 1 d . . .
O2 O 0.6828(2) 0.89949(12) 0.64049(12) 0.0256(5) Uani 1 1 d . . .
O3 O 0.0483(2) 0.77657(12) 0.70964(13) 0.0301(6) Uani 1 1 d . . .
O4 O 0.0842(2) 0.62630(12) 0.71810(13) 0.0277(6) Uani 1 1 d . . .
O5 O 0.4043(2) 0.55573(11) 0.75631(13) 0.0237(5) Uani 1 1 d . . .
O6 O 0.2883(2) 0.50624(12) 0.64355(13) 0.0298(6) Uani 1 1 d . . .
C1 C 0.7715(3) 0.64798(17) 0.7765(2) 0.0250(8) Uani 1 1 d . . .
H1 H 0.8159 0.6373 0.7294 0.030 Uiso 1 1 calc R . .
C2 C 0.8268(3) 0.61554(18) 0.8481(2) 0.0259(8) Uani 1 1 d . . .
H2 H 0.9098 0.5833 0.8507 0.031 Uiso 1 1 calc R . .
C3 C 0.7608(3) 0.63017(18) 0.91633(19) 0.0254(8) Uani 1 1 d . . .
C4 C 0.6411(3) 0.67859(18) 0.91399(19) 0.0248(8) Uani 1 1 d . . .
H4 H 0.5965 0.6888 0.9612 0.030 Uiso 1 1 calc R . .
C5 C 0.5880(3) 0.71159(17) 0.84177(19) 0.0237(7) Uani 1 1 d . . .
H5 H 0.5067 0.7454 0.8398 0.028 Uiso 1 1 calc R . .
C6 C 0.6502(3) 0.69671(17) 0.77233(19) 0.0213(7) Uani 1 1 d . . .
C7 C 0.5964(3) 0.72939(17) 0.69064(18) 0.0221(7) Uani 1 1 d . . .
H7 H 0.6806 0.7484 0.6647 0.026 Uiso 1 1 calc R . .
C8 C 0.4998(3) 0.80230(17) 0.69376(17) 0.0192(7) Uani 1 1 d . . .
C9 C 0.3604(3) 0.79756(17) 0.68690(17) 0.0211(7) Uani 1 1 d . . .
H9 H 0.3068 0.8463 0.6893 0.025 Uiso 1 1 calc R . .
C10 C 0.2859(3) 0.71830(17) 0.67565(18) 0.0205(7) Uani 1 1 d . . .
C11 C 0.2577(3) 0.68213(17) 0.59175(19) 0.0249(8) Uani 1 1 d . . .
H11A H 0.1697 0.6506 0.5795 0.030 Uiso 1 1 calc R . .
H11B H 0.2880 0.7142 0.5465 0.030 Uiso 1 1 calc R . .
C12 C 0.3695(3) 0.64556(17) 0.64902(19) 0.0220(7) Uani 1 1 d . . .
C13 C 0.5232(3) 0.66372(17) 0.63510(19) 0.0238(7) Uani 1 1 d . . .
H13A H 0.5263 0.6816 0.5790 0.029 Uiso 1 1 calc R . .
H13B H 0.5779 0.6124 0.6421 0.029 Uiso 1 1 calc R . .
C14 C 0.6612(3) 0.91602(17) 0.79287(18) 0.0196(7) Uani 1 1 d . . .
C15 C 0.5905(3) 0.95714(18) 0.8492(2) 0.0272(8) Uani 1 1 d . . .
H15 H 0.4956 0.9740 0.8370 0.033 Uiso 1 1 calc R . .
C16 C 0.6605(4) 0.9731(2) 0.9230(2) 0.0353(9) Uani 1 1 d . . .
H16 H 0.6139 1.0011 0.9624 0.042 Uiso 1 1 calc R . .
C17 C 0.7994(4) 0.9481(2) 0.9399(2) 0.0360(9) Uani 1 1 d . . .
H17 H 0.8478 0.9598 0.9907 0.043 Uiso 1 1 calc R . .
C18 C 0.8675(4) 0.9066(2) 0.8835(2) 0.0349(9) Uani 1 1 d . . .
H18 H 0.9621 0.8892 0.8959 0.042 Uiso 1 1 calc R . .
C19 C 0.7986(3) 0.89019(18) 0.8089(2) 0.0284(8) Uani 1 1 d . . .
H19 H 0.8450 0.8618 0.7696 0.034 Uiso 1 1 calc R . .
C20 C 0.1986(3) 0.71827(18) 0.83385(19) 0.0232(7) Uani 1 1 d . . .
C21 C 0.2101(3) 0.64852(19) 0.8822(2) 0.0283(8) Uani 1 1 d . . .
H21 H 0.1870 0.5961 0.8604 0.034 Uiso 1 1 calc R . .
C22 C 0.2556(3) 0.6573(2) 0.9622(2) 0.0352(9) Uani 1 1 d . . .
H22 H 0.2628 0.6106 0.9959 0.042 Uiso 1 1 calc R . .
C23 C 0.2907(4) 0.7336(2) 0.9935(2) 0.0400(10) Uani 1 1 d . . .
H23 H 0.3236 0.7391 1.0484 0.048 Uiso 1 1 calc R . .
C24 C 0.2776(3) 0.8027(2) 0.9442(2) 0.0360(9) Uani 1 1 d . . .
H24 H 0.3015 0.8551 0.9659 0.043 Uiso 1 1 calc R . .
C25 C 0.2304(3) 0.79537(19) 0.8648(2) 0.0277(8) Uani 1 1 d . . .
H25 H 0.2198 0.8423 0.8315 0.033 Uiso 1 1 calc R . .
C26 C 0.3461(3) 0.56148(18) 0.6815(2) 0.0236(8) Uani 1 1 d . . .
C27 C 0.3963(3) 0.47647(17) 0.7948(2) 0.0273(8) Uani 1 1 d . . .
H27A H 0.4288 0.4331 0.7598 0.033 Uiso 1 1 calc R . .
H27B H 0.2977 0.4646 0.8047 0.033 Uiso 1 1 calc R . .
C28 C 0.4878(3) 0.47814(19) 0.8723(2) 0.0328(9) Uani 1 1 d . . .
H28A H 0.5847 0.4913 0.8621 0.049 Uiso 1 1 calc R . .
H28B H 0.4857 0.4245 0.8980 0.049 Uiso 1 1 calc R . .
H28C H 0.4528 0.5197 0.9074 0.049 Uiso 1 1 calc R . .


_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
Br1 C3 1.892(3) . ?
S1 O1 1.442(2) . ?
S1 O2 1.446(2) . ?
S1 C8 1.769(3) . ?
S1 C14 1.770(3) . ?
S2 O4 1.435(2) . ?
S2 O3 1.442(2) . ?
S2 C20 1.765(3) . ?
S2 C10 1.783(3) . ?
O5 C26 1.328(4) . ?
O5 C27 1.455(3) . ?
O6 C26 1.209(3) . ?
C1 C2 1.374(4) . ?
C1 C6 1.401(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(4) . ?
C7 C8 1.511(4) . ?
C7 C13 1.545(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.325(4) . ?
C9 C10 1.482(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.524(4) . ?
C10 C11 1.529(4) . ?
C11 C12 1.492(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C26 1.505(4) . ?
C12 C13 1.535(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.379(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.387(4) . ?
C20 C21 1.400(4) . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.497(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O1 S1 O2 119.95(13) . . ?
O1 S1 C8 107.31(14) . . ?
O2 S1 C8 106.55(13) . . ?
O1 S1 C14 107.49(13) . . ?
O2 S1 C14 107.69(14) . . ?
C8 S1 C14 107.27(14) . . ?
O4 S2 O3 119.47(13) . . ?
O4 S2 C20 109.12(14) . . ?
O3 S2 C20 107.82(14) . . ?
O4 S2 C10 107.01(13) . . ?
O3 S2 C10 105.33(13) . . ?
C20 S2 C10 107.50(15) . . ?
C26 O5 C27 116.7(2) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 Br1 119.2(2) . . ?
C4 C3 Br1 119.8(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 124.6(3) . . ?
C1 C6 C7 116.9(3) . . ?
C8 C7 C6 113.7(2) . . ?
C8 C7 C13 109.2(2) . . ?
C6 C7 C13 113.3(2) . . ?
C8 C7 H7 106.7 . . ?
C6 C7 H7 106.7 . . ?
C13 C7 H7 106.7 . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 S1 117.4(2) . . ?
C7 C8 S1 118.2(2) . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C12 117.6(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C10 C11 58.51(19) . . ?
C9 C10 S2 114.4(2) . . ?
C12 C10 S2 122.9(2) . . ?
C11 C10 S2 111.8(2) . . ?
C12 C11 C10 60.6(2) . . ?
C12 C11 H11A 117.7 . . ?
C10 C11 H11A 117.7 . . ?
C12 C11 H11B 117.7 . . ?
C10 C11 H11B 117.7 . . ?
H11A C11 H11B 114.8 . . ?
C11 C12 C26 118.6(3) . . ?
C11 C12 C10 60.94(19) . . ?
C26 C12 C10 120.5(3) . . ?
C11 C12 C13 117.3(3) . . ?
C26 C12 C13 114.2(2) . . ?
C10 C12 C13 115.3(2) . . ?
C12 C13 C7 115.1(2) . . ?
C12 C13 H13A 108.5 . . ?
C7 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C7 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C19 C14 C15 122.0(3) . . ?
C19 C14 S1 118.9(2) . . ?
C15 C14 S1 119.0(2) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.5(3) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C25 C20 C21 121.5(3) . . ?
C25 C20 S2 119.6(2) . . ?
C21 C20 S2 118.9(2) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 118.9(3) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
O6 C26 O5 125.1(3) . . ?
O6 C26 C12 124.6(3) . . ?
O5 C26 C12 110.2(3) . . ?
O5 C27 C28 108.7(2) . . ?
O5 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O5 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C6 C1 C2 C3 1.0(5) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 Br1 178.7(2) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
Br1 C3 C4 C5 -179.6(2) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C7 178.7(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 C8 19.9(4) . . . . ?
C1 C6 C7 C8 -160.3(3) . . . . ?
C5 C6 C7 C13 -105.6(3) . . . . ?
C1 C6 C7 C13 74.3(3) . . . . ?
C6 C7 C8 C9 -96.3(4) . . . . ?
C13 C7 C8 C9 31.3(4) . . . . ?
C6 C7 C8 S1 90.8(3) . . . . ?
C13 C7 C8 S1 -141.5(2) . . . . ?
O1 S1 C8 C9 -3.0(3) . . . . ?
O2 S1 C8 C9 -132.6(3) . . . . ?
C14 S1 C8 C9 112.3(3) . . . . ?
O1 S1 C8 C7 170.4(2) . . . . ?
O2 S1 C8 C7 40.7(3) . . . . ?
C14 S1 C8 C7 -74.4(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
S1 C8 C9 C10 173.2(2) . . . . ?
C8 C9 C10 C12 -16.7(4) . . . . ?
C8 C9 C10 C11 -84.4(4) . . . . ?
C8 C9 C10 S2 138.7(3) . . . . ?
O4 S2 C10 C9 -176.3(2) . . . . ?
O3 S2 C10 C9 55.5(3) . . . . ?
C20 S2 C10 C9 -59.2(2) . . . . ?
O4 S2 C10 C12 -22.3(3) . . . . ?
O3 S2 C10 C12 -150.5(2) . . . . ?
C20 S2 C10 C12 94.8(3) . . . . ?
O4 S2 C10 C11 43.4(2) . . . . ?
O3 S2 C10 C11 -84.7(2) . . . . ?
C20 S2 C10 C11 160.5(2) . . . . ?
C9 C10 C11 C12 106.0(3) . . . . ?
S2 C10 C11 C12 -116.1(2) . . . . ?
C10 C11 C12 C26 111.0(3) . . . . ?
C10 C11 C12 C13 -105.3(3) . . . . ?
C9 C10 C12 C11 -109.7(3) . . . . ?
S2 C10 C12 C11 97.1(3) . . . . ?
C9 C10 C12 C26 142.3(3) . . . . ?
C11 C10 C12 C26 -108.0(3) . . . . ?
S2 C10 C12 C26 -10.9(4) . . . . ?
C9 C10 C12 C13 -1.2(4) . . . . ?
C11 C10 C12 C13 108.5(3) . . . . ?
S2 C10 C12 C13 -154.4(2) . . . . ?
C11 C12 C13 C7 102.2(3) . . . . ?
C26 C12 C13 C7 -112.6(3) . . . . ?
C10 C12 C13 C7 33.3(4) . . . . ?
C8 C7 C13 C12 -46.7(3) . . . . ?
C6 C7 C13 C12 81.1(3) . . . . ?
O1 S1 C14 C19 -157.6(2) . . . . ?
O2 S1 C14 C19 -27.1(3) . . . . ?
C8 S1 C14 C19 87.3(3) . . . . ?
O1 S1 C14 C15 19.1(3) . . . . ?
O2 S1 C14 C15 149.6(2) . . . . ?
C8 S1 C14 C15 -96.0(3) . . . . ?
C19 C14 C15 C16 0.5(5) . . . . ?
S1 C14 C15 C16 -176.1(2) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C15 C14 C19 C18 -0.4(5) . . . . ?
S1 C14 C19 C18 176.2(2) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
O4 S2 C20 C25 -167.9(2) . . . . ?
O3 S2 C20 C25 -36.8(3) . . . . ?
C10 S2 C20 C25 76.3(3) . . . . ?
O4 S2 C20 C21 10.4(3) . . . . ?
O3 S2 C20 C21 141.6(2) . . . . ?
C10 S2 C20 C21 -105.3(3) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
S2 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C20 -1.2(5) . . . . ?
C21 C20 C25 C24 1.7(5) . . . . ?
S2 C20 C25 C24 180.0(2) . . . . ?
C27 O5 C26 O6 -0.4(4) . . . . ?
C27 O5 C26 C12 -177.2(2) . . . . ?
C11 C12 C26 O6 37.3(4) . . . . ?
C10 C12 C26 O6 108.6(4) . . . . ?
C13 C12 C26 O6 -107.5(3) . . . . ?
C11 C12 C26 O5 -145.9(3) . . . . ?
C10 C12 C26 O5 -74.6(3) . . . . ?
C13 C12 C26 O5 69.3(3) . . . . ?
C26 O5 C27 C28 170.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.95
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 972350'
