# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_C17H18F6O5S2
_database_code_depnum_ccdc_archive 'CCDC 1007421'
_audit_update_record             
;
2014-06-09 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 F6 O5 S2'
_chemical_formula_weight         480.43

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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   9.8939(5)
_cell_length_b                   13.2500(6)
_cell_length_c                   15.9721(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.881(5)
_cell_angle_gamma                90.00
_cell_volume                     2041.16(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2378
_cell_measurement_theta_min      2.6120
_cell_measurement_theta_max      29.3177

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Wed May 28 17:43:53 2014' 
;

_exptl_special_details           
; 
Two C-atoms of the butoxi chain, are disordered over two sites with 
occupancies 0.5:0.5
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3317
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8510
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3596
_reflns_number_gt                2382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
'Wed May 28 17:43:53 2014' 
;
_computing_cell_refinement       
; 
'Wed May 28 17:43:53 2014' 
;
_computing_data_reduction        
; 
'Wed May 28 17:43:53 2014' 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0780P)²+1.8186P] 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_number_reflns         3596
_refine_ls_number_parameters     289
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      1.004
_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
F1 F -0.1296(3) 0.0277(2) 0.56448(19) 0.0885(9) Uani 1 1 d . . .
O1 O 0.5791(3) 0.4330(2) 0.90354(19) 0.0598(8) Uani 1 1 d . . .
S1 S 0.04417(11) 0.17213(8) 0.63254(7) 0.0527(3) Uani 1 1 d . . .
C2 C 0.2075(4) 0.1155(3) 0.7897(3) 0.0578(12) Uani 1 1 d . B .
F2 F -0.2248(3) 0.1696(3) 0.5716(2) 0.0952(10) Uani 1 1 d . . .
O2 O 0.0230(3) 0.2774(2) 0.6389(2) 0.0697(9) Uani 1 1 d . . .
S2 S -0.08148(11) 0.15106(7) 0.78637(7) 0.0479(3) Uani 1 1 d . . .
C3 C 0.0588(4) 0.1108(3) 0.7370(2) 0.0440(9) Uani 1 1 d . . .
F3 F -0.1031(3) 0.1458(3) 0.47994(18) 0.0970(10) Uani 1 1 d . . .
O3 O 0.1546(3) 0.1331(3) 0.5989(2) 0.0808(10) Uani 1 1 d . . .
C4 C 0.0780(4) -0.0059(3) 0.7348(3) 0.0611(12) Uani 1 1 d . B .
H4A H 0.0174 -0.0439 0.7632 0.073 Uiso 1 1 calc R . .
H4B H 0.0777 -0.0330 0.6783 0.073 Uiso 1 1 calc R . .
F4 F -0.1404(4) 0.1230(2) 0.9324(2) 0.1016(11) Uani 1 1 d . . .
O4 O -0.2037(3) 0.0980(3) 0.7468(2) 0.0738(9) Uani 1 1 d . . .
F5 F -0.0139(5) 0.0053(3) 0.9012(2) 0.1335(15) Uani 1 1 d . . .
O5 O -0.0837(3) 0.2566(2) 0.7969(2) 0.0647(8) Uani 1 1 d . . .
F6 F 0.0735(4) 0.1483(3) 0.9424(2) 0.1238(14) Uani 1 1 d . . .
C9 C 0.2998(4) 0.2005(3) 0.8201(3) 0.0509(10) Uani 1 1 d . . .
C10 C 0.4406(4) 0.1843(3) 0.8489(3) 0.0622(13) Uani 1 1 d . . .
H10 H 0.4753 0.1189 0.8501 0.075 Uiso 1 1 calc R . .
C11 C 0.2538(4) 0.2984(3) 0.8207(3) 0.0707(15) Uani 1 1 d . . .
H11 H 0.1596 0.3117 0.8020 0.085 Uiso 1 1 calc R . .
C12 C 0.5301(4) 0.2627(3) 0.8757(3) 0.0674(13) Uani 1 1 d . . .
H12 H 0.6244 0.2498 0.8941 0.081 Uiso 1 1 calc R . .
C13 C 0.3436(4) 0.3775(3) 0.8483(3) 0.0625(13) Uani 1 1 d . . .
H13 H 0.3093 0.4428 0.8481 0.075 Uiso 1 1 calc R . .
C14 C 0.4825(4) 0.3603(3) 0.8760(3) 0.0477(10) Uani 1 1 d . . .
C15 C 0.5344(5) 0.5356(3) 0.8968(3) 0.0641(12) Uani 1 1 d . . .
H15A H 0.4971 0.5519 0.8375 0.096 Uiso 1 1 calc R . .
H15B H 0.6118 0.5790 0.9192 0.096 Uiso 1 1 calc R . .
H15C H 0.4642 0.5451 0.9290 0.096 Uiso 1 1 calc R . .
C16 C -0.1142(5) 0.1249(4) 0.5582(3) 0.0610(12) Uani 1 1 d . . .
C17 C -0.0357(7) 0.1012(4) 0.8979(4) 0.0801(15) Uani 1 1 d . . .
C1 C 0.2206(5) 0.0141(3) 0.7897(4) 0.093(2) Uani 1 1 d D . .
C8 C 0.6203(6) -0.1337(6) 0.9109(5) 0.142(3) Uani 1 1 d D . .
H8A H 0.6770 -0.1745 0.9546 0.214 Uiso 1 1 calc R A 1
H8B H 0.6065 -0.0687 0.9343 0.214 Uiso 1 1 calc R A 1
H8C H 0.6655 -0.1254 0.8640 0.214 Uiso 1 1 calc R A 1
C5A C 0.3095(9) -0.0559(6) 0.8578(5) 0.064(3) Uani 0.50 1 d PD B 1
H5A1 H 0.3670 -0.0168 0.9036 0.077 Uiso 0.50 1 calc PR B 1
H5A2 H 0.2512 -0.1008 0.8824 0.077 Uiso 0.50 1 calc PR B 1
C6A C 0.3980(9) -0.1149(7) 0.8087(5) 0.068(3) Uani 0.50 1 d PD B 1
H6A1 H 0.4583 -0.0706 0.7852 0.082 Uiso 0.50 1 calc PR B 1
H6A2 H 0.3412 -0.1538 0.7625 0.082 Uiso 0.50 1 calc PR B 1
C7A C 0.4821(6) -0.1843(4) 0.8791(6) 0.161(4) Uani 0.50 1 d PD B 1
H7A1 H 0.4346 -0.1924 0.9257 0.194 Uiso 0.50 1 calc PR B 1
H7A2 H 0.4943 -0.2504 0.8557 0.194 Uiso 0.50 1 calc PR B 1
C5B C 0.3419(8) -0.0587(6) 0.7933(5) 0.051(2) Uani 0.50 1 d PD B 2
H5B1 H 0.3184 -0.1099 0.7490 0.061 Uiso 0.50 1 calc PR B 2
H5B2 H 0.4236 -0.0227 0.7856 0.061 Uiso 0.50 1 calc PR B 2
C6B C 0.3670(11) -0.1061(8) 0.8818(6) 0.079(3) Uani 0.50 1 d PD B 2
H6B1 H 0.2838 -0.1385 0.8914 0.095 Uiso 0.50 1 calc PR B 2
H6B2 H 0.3981 -0.0562 0.9264 0.095 Uiso 0.50 1 calc PR B 2
C7B C 0.4821(6) -0.1843(4) 0.8791(6) 0.161(4) Uani 0.50 1 d PD B 2
H7B1 H 0.4733 -0.2416 0.9153 0.194 Uiso 0.50 1 calc PR B 2
H7B2 H 0.4740 -0.2083 0.8208 0.194 Uiso 0.50 1 calc PR B 2


_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
F1 C16 1.304(5) . ?
O1 C14 1.359(5) . ?
O1 C15 1.427(5) . ?
S1 O3 1.418(3) . ?
S1 O2 1.418(3) . ?
S1 C3 1.832(4) . ?
S1 C16 1.852(5) . ?
C2 C1 1.351(5) . ?
C2 C9 1.462(5) . ?
C2 C3 1.525(5) . ?
F2 C16 1.303(5) . ?
S2 O5 1.409(3) . ?
S2 O4 1.420(3) . ?
S2 C3 1.823(4) . ?
S2 C17 1.859(5) . ?
C3 C4 1.558(5) . ?
F3 C16 1.308(5) . ?
C4 C1 1.510(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
F4 C17 1.310(6) . ?
F5 C17 1.288(6) . ?
F6 C17 1.311(6) . ?
C9 C11 1.375(5) . ?
C9 C10 1.383(5) . ?
C10 C12 1.370(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.381(6) . ?
C11 H11 0.9300 . ?
C12 C14 1.377(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(6) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C1 C5B 1.531(5) . ?
C1 C5A 1.546(5) . ?
C8 C7A 1.506(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5A C6A 1.516(5) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C7A 1.544(5) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C5B C6B 1.516(5) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?

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
C14 O1 C15 117.8(3) . . ?
O3 S1 O2 121.7(2) . . ?
O3 S1 C3 105.7(2) . . ?
O2 S1 C3 110.74(18) . . ?
O3 S1 C16 104.3(2) . . ?
O2 S1 C16 105.1(2) . . ?
C3 S1 C16 108.54(19) . . ?
C1 C2 C9 135.5(4) . . ?
C1 C2 C3 92.3(3) . . ?
C9 C2 C3 132.0(3) . . ?
O5 S2 O4 120.7(2) . . ?
O5 S2 C3 112.08(18) . . ?
O4 S2 C3 108.51(18) . . ?
O5 S2 C17 104.2(2) . . ?
O4 S2 C17 104.6(2) . . ?
C3 S2 C17 105.3(2) . . ?
C2 C3 C4 86.9(3) . . ?
C2 C3 S2 118.8(3) . . ?
C4 C3 S2 114.1(3) . . ?
C2 C3 S1 110.8(3) . . ?
C4 C3 S1 113.9(3) . . ?
S2 C3 S1 110.55(19) . . ?
C1 C4 C3 85.2(3) . . ?
C1 C4 H4A 114.4 . . ?
C3 C4 H4A 114.4 . . ?
C1 C4 H4B 114.4 . . ?
C3 C4 H4B 114.4 . . ?
H4A C4 H4B 111.6 . . ?
C11 C9 C10 117.0(4) . . ?
C11 C9 C2 123.0(4) . . ?
C10 C9 C2 120.0(4) . . ?
C12 C10 C9 121.3(4) . . ?
C12 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C11 C13 121.8(4) . . ?
C9 C11 H11 119.1 . . ?
C13 C11 H11 119.1 . . ?
C14 C12 C10 121.1(4) . . ?
C14 C12 H12 119.5 . . ?
C10 C12 H12 119.5 . . ?
C14 C13 C11 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C11 C13 H13 119.8 . . ?
C13 C14 O1 124.9(4) . . ?
C13 C14 C12 118.4(4) . . ?
O1 C14 C12 116.7(3) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 F2 108.6(4) . . ?
F1 C16 F3 108.6(4) . . ?
F2 C16 F3 108.3(4) . . ?
F1 C16 S1 112.4(3) . . ?
F2 C16 S1 111.3(3) . . ?
F3 C16 S1 107.6(3) . . ?
F5 C17 F4 109.9(5) . . ?
F5 C17 F6 109.7(5) . . ?
F4 C17 F6 107.5(5) . . ?
F5 C17 S2 113.1(4) . . ?
F4 C17 S2 106.2(4) . . ?
F6 C17 S2 110.2(4) . . ?
C2 C1 C5B 134.6(5) . . ?
C2 C1 C5A 129.5(6) . . ?
C5B C1 C5A 43.8(4) . . ?
C2 C1 C4 95.5(3) . . ?
C5B C1 C4 122.4(5) . . ?
C5A C1 C4 128.0(5) . . ?
C7A C8 H8A 109.5 . . ?
C7A C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7A C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6A C5A C1 104.4(5) . . ?
C6A C5A H5A1 110.9 . . ?
C1 C5A H5A1 110.9 . . ?
C6A C5A H5A2 110.9 . . ?
C1 C5A H5A2 110.9 . . ?
H5A1 C5A H5A2 108.9 . . ?
C5A C6A C7A 102.1(5) . . ?
C5A C6A H6A1 111.3 . . ?
C7A C6A H6A1 111.3 . . ?
C5A C6A H6A2 111.3 . . ?
C7A C6A H6A2 111.3 . . ?
H6A1 C6A H6A2 109.2 . . ?
C8 C7A C6A 106.3(6) . . ?
C8 C7A H7A1 110.5 . . ?
C6A C7A H7A1 110.5 . . ?
C8 C7A H7A2 110.5 . . ?
C6A C7A H7A2 110.5 . . ?
H7A1 C7A H7A2 108.7 . . ?
C6B C5B C1 105.0(5) . . ?
C6B C5B H5B1 110.7 . . ?
C1 C5B H5B1 110.7 . . ?
C6B C5B H5B2 110.7 . . ?
C1 C5B H5B2 110.7 . . ?
H5B1 C5B H5B2 108.8 . . ?
C5B C6B H6B1 111.2 . . ?
C5B C6B H6B2 111.2 . . ?
H6B1 C6B H6B2 109.1 . . ?

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
C1 C2 C3 C4 -2.0(5) . . . . ?
C9 C2 C3 C4 173.1(5) . . . . ?
C1 C2 C3 S2 114.0(4) . . . . ?
C9 C2 C3 S2 -71.0(6) . . . . ?
C1 C2 C3 S1 -116.4(4) . . . . ?
C9 C2 C3 S1 58.7(6) . . . . ?
O5 S2 C3 C2 72.1(3) . . . . ?
O4 S2 C3 C2 -152.2(3) . . . . ?
C17 S2 C3 C2 -40.6(4) . . . . ?
O5 S2 C3 C4 172.4(3) . . . . ?
O4 S2 C3 C4 -51.8(3) . . . . ?
C17 S2 C3 C4 59.7(3) . . . . ?
O5 S2 C3 S1 -57.7(2) . . . . ?
O4 S2 C3 S1 78.1(2) . . . . ?
C17 S2 C3 S1 -170.4(2) . . . . ?
O3 S1 C3 C2 48.0(3) . . . . ?
O2 S1 C3 C2 -85.6(3) . . . . ?
C16 S1 C3 C2 159.4(3) . . . . ?
O3 S1 C3 C4 -48.0(3) . . . . ?
O2 S1 C3 C4 178.3(3) . . . . ?
C16 S1 C3 C4 63.4(3) . . . . ?
O3 S1 C3 S2 -178.1(2) . . . . ?
O2 S1 C3 S2 48.3(3) . . . . ?
C16 S1 C3 S2 -66.6(3) . . . . ?
C2 C3 C4 C1 1.8(4) . . . . ?
S2 C3 C4 C1 -118.6(4) . . . . ?
S1 C3 C4 C1 113.2(4) . . . . ?
C1 C2 C9 C11 -172.0(7) . . . . ?
C3 C2 C9 C11 15.0(8) . . . . ?
C1 C2 C9 C10 8.8(9) . . . . ?
C3 C2 C9 C10 -164.2(5) . . . . ?
C11 C9 C10 C12 -0.8(8) . . . . ?
C2 C9 C10 C12 178.4(5) . . . . ?
C10 C9 C11 C13 0.3(8) . . . . ?
C2 C9 C11 C13 -178.9(5) . . . . ?
C9 C10 C12 C14 0.9(8) . . . . ?
C9 C11 C13 C14 0.1(8) . . . . ?
C11 C13 C14 O1 179.3(4) . . . . ?
C11 C13 C14 C12 -0.1(7) . . . . ?
C15 O1 C14 C13 -5.3(6) . . . . ?
C15 O1 C14 C12 174.1(4) . . . . ?
C10 C12 C14 C13 -0.4(7) . . . . ?
C10 C12 C14 O1 -179.8(4) . . . . ?
O3 S1 C16 F1 69.6(4) . . . . ?
O2 S1 C16 F1 -161.3(3) . . . . ?
C3 S1 C16 F1 -42.8(4) . . . . ?
O3 S1 C16 F2 -168.4(3) . . . . ?
O2 S1 C16 F2 -39.3(4) . . . . ?
C3 S1 C16 F2 79.3(4) . . . . ?
O3 S1 C16 F3 -49.9(4) . . . . ?
O2 S1 C16 F3 79.2(4) . . . . ?
C3 S1 C16 F3 -162.3(3) . . . . ?
O5 S2 C17 F5 -172.9(5) . . . . ?
O4 S2 C17 F5 59.5(5) . . . . ?
C3 S2 C17 F5 -54.8(5) . . . . ?
O5 S2 C17 F4 66.5(4) . . . . ?
O4 S2 C17 F4 -61.1(4) . . . . ?
C3 S2 C17 F4 -175.4(3) . . . . ?
O5 S2 C17 F6 -49.7(5) . . . . ?
O4 S2 C17 F6 -177.2(4) . . . . ?
C3 S2 C17 F6 68.5(4) . . . . ?
C9 C2 C1 C5B -24.4(12) . . . . ?
C3 C2 C1 C5B 150.3(7) . . . . ?
C9 C2 C1 C5A 35.4(12) . . . . ?
C3 C2 C1 C5A -149.8(7) . . . . ?
C9 C2 C1 C4 -172.7(6) . . . . ?
C3 C2 C1 C4 2.1(5) . . . . ?
C3 C4 C1 C2 -2.0(5) . . . . ?
C3 C4 C1 C5B -155.7(6) . . . . ?
C3 C4 C1 C5A 150.5(6) . . . . ?
C2 C1 C5A C6A -124.4(8) . . . . ?
C5B C1 C5A C6A -7.4(7) . . . . ?
C4 C1 C5A C6A 92.2(9) . . . . ?
C1 C5A C6A C7A -179.0(6) . . . . ?
C5A C6A C7A C8 -97.5(8) . . . . ?
C2 C1 C5B C6B 109.1(10) . . . . ?
C5A C1 C5B C6B 3.9(8) . . . . ?
C4 C1 C5B C6B -109.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.054



#===================================================================END   

