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

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# 
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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.
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#  fide research purposes only. It may contain copyright material
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data_bonsu1

_audit_update_record             
;
2014-02-06 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 F24 O6 S W'
_chemical_formula_weight         1002.23

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.612(3)
_cell_length_b                   15.222(5)
_cell_length_c                   18.311(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2958.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    4.163
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.515
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93014
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6777
_reflns_number_gt                6573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+9.9440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 2853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6777
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.89305(2) 0.14230(2) 0.24745(2) 0.01154(6) Uani 1 1 d . . . . .
S1 S 0.8077(3) -0.07562(17) 0.22608(14) 0.0574(6) Uani 1 1 d . . . . .
F1 F 0.7786(4) 0.0773(3) 0.0347(2) 0.0363(10) Uani 1 1 d . . . . .
F2 F 0.6791(5) 0.1843(3) -0.0159(2) 0.0421(11) Uani 1 1 d . . . . .
F3 F 0.5954(5) 0.1149(3) 0.0736(2) 0.0330(10) Uani 1 1 d . . . . .
F4 F 0.6749(5) 0.3394(3) 0.0556(2) 0.0423(11) Uani 1 1 d . . . . .
F5 F 0.5703(4) 0.2707(3) 0.1378(2) 0.0308(10) Uani 1 1 d . . . . .
F6 F 0.7393(4) 0.3401(3) 0.1669(2) 0.0310(9) Uani 1 1 d . . . . .
F7 F 1.2507(4) 0.1329(3) 0.2120(2) 0.0348(10) Uani 1 1 d . . . . .
F8 F 1.3155(5) 0.0587(5) 0.1212(3) 0.0640(17) Uani 1 1 d . . . . .
F9 F 1.1864(6) 0.1644(4) 0.1053(3) 0.0490(16) Uani 1 1 d . . . . .
F10 F 1.1617(5) -0.0627(3) 0.0643(3) 0.0502(14) Uani 1 1 d . . . . .
F11 F 1.0443(4) 0.0460(3) 0.0357(2) 0.0283(10) Uani 1 1 d . . . . .
F12 F 0.9680(5) -0.0599(3) 0.0968(3) 0.0441(12) Uani 1 1 d . . . . .
F13 F 0.5935(5) 0.3072(3) 0.2900(2) 0.0415(11) Uani 1 1 d . . . . .
F14 F 0.4812(4) 0.2646(4) 0.3800(3) 0.0465(12) Uani 1 1 d . . . . .
F15 F 0.6759(6) 0.2976(4) 0.3957(3) 0.0408(12) Uani 1 1 d . . . . .
F16 F 0.4980(4) 0.0993(3) 0.4220(3) 0.0444(13) Uani 1 1 d . . . . .
F17 F 0.6804(4) 0.1387(4) 0.4590(2) 0.0350(10) Uani 1 1 d . . . . .
F18 F 0.6606(5) 0.0259(3) 0.3903(2) 0.0399(11) Uani 1 1 d . . . . .
F19 F 0.8997(4) 0.0278(3) 0.4537(2) 0.0388(11) Uani 1 1 d . . . . .
F20 F 1.0642(4) 0.0626(3) 0.5139(2) 0.0423(12) Uani 1 1 d . . . . .
F21 F 1.0771(5) -0.0255(3) 0.4232(3) 0.0407(13) Uani 1 1 d . . . . .
F22 F 1.2326(4) 0.1704(3) 0.4496(2) 0.0328(10) Uani 1 1 d . . . . .
F23 F 1.2453(4) 0.0790(3) 0.3606(2) 0.0309(10) Uani 1 1 d . . . . .
F24 F 1.1941(4) 0.2132(3) 0.3403(2) 0.0309(9) Uani 1 1 d . . . . .
O1 O 0.9603(4) 0.2433(2) 0.2465(3) 0.0214(8) Uani 1 1 d . . . . .
O2 O 0.7797(4) 0.1613(3) 0.1667(2) 0.0165(9) Uani 1 1 d . . . . .
O3 O 1.0028(5) 0.0831(4) 0.1829(3) 0.0222(11) Uani 1 1 d . . . . .
O4 O 0.7590(4) 0.1664(3) 0.3121(2) 0.0233(11) Uani 1 1 d . . . . .
O5 O 0.9896(4) 0.0982(3) 0.3285(3) 0.0164(10) Uani 1 1 d . . . . .
O6 O 0.7988(5) 0.0108(3) 0.2542(3) 0.0414(12) Uani 1 1 d . . . . .
C1 C 0.7696(6) 0.2088(4) 0.1016(3) 0.0189(12) Uani 1 1 d . . . . .
C2 C 0.8950(7) 0.2388(4) 0.0701(3) 0.0232(13) Uani 1 1 d . . . . .
H2A H 0.9342 0.2812 0.1034 0.035 Uiso 1 1 calc R U . . .
H2B H 0.8810 0.2666 0.0226 0.035 Uiso 1 1 calc R U . . .
H2C H 0.9507 0.1880 0.0641 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7040(7) 0.1461(6) 0.0481(3) 0.0260(15) Uani 1 1 d . . . . .
C4 C 0.6874(8) 0.2900(5) 0.1154(4) 0.0266(16) Uani 1 1 d . . . . .
C5 C 1.1064(6) 0.0340(4) 0.1612(3) 0.0187(11) Uani 1 1 d . . . . .
C6 C 1.1438(6) -0.0347(4) 0.2164(4) 0.0269(15) Uani 1 1 d . . . . .
H6A H 1.1152 -0.0167 0.2650 0.040 Uiso 1 1 calc R U . . .
H6B H 1.2357 -0.0411 0.2166 0.040 Uiso 1 1 calc R U . . .
H6C H 1.1049 -0.0910 0.2035 0.040 Uiso 1 1 calc R U . . .
C7 C 1.2156(7) 0.0977(6) 0.1491(4) 0.0277(17) Uani 1 1 d . . . . .
C8 C 1.0710(8) -0.0105(5) 0.0882(4) 0.0275(17) Uani 1 1 d . . . . .
C9 C 0.6324(5) 0.1635(5) 0.3329(3) 0.0214(13) Uani 1 1 d . . . . .
C10 C 0.5447(6) 0.1272(5) 0.2734(3) 0.0275(15) Uani 1 1 d . . . . .
H10A H 0.5590 0.1590 0.2277 0.041 Uiso 1 1 calc R U . . .
H10B H 0.4568 0.1346 0.2887 0.041 Uiso 1 1 calc R U . . .
H10C H 0.5622 0.0646 0.2660 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5975(8) 0.2591(5) 0.3501(4) 0.0292(16) Uani 1 1 d . . . . .
C12 C 0.6176(7) 0.1056(5) 0.4019(4) 0.0277(15) Uani 1 1 d . . . . .
C13 C 1.0381(6) 0.1256(4) 0.3961(3) 0.0160(12) Uani 1 1 d . . . . .
C14 C 0.9737(6) 0.2069(4) 0.4273(3) 0.0221(13) Uani 1 1 d . . . . .
H14A H 0.9856 0.2565 0.3939 0.033 Uiso 1 1 calc R U . . .
H14B H 1.0106 0.2212 0.4749 0.033 Uiso 1 1 calc R U . . .
H14C H 0.8834 0.1954 0.4331 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0204(7) 0.0460(5) 0.4474(4) 0.0250(16) Uani 1 1 d . . . . .
C16 C 1.1781(6) 0.1460(6) 0.3869(3) 0.0234(14) Uani 1 1 d . . . . .
C17 C 0.7390(12) -0.1457(6) 0.2915(5) 0.063(3) Uani 1 1 d . . . . .
H17A H 0.7616 -0.1255 0.3406 0.094 Uiso 1 1 calc R U . . .
H17B H 0.7702 -0.2057 0.2843 0.094 Uiso 1 1 calc R U . . .
H17C H 0.6472 -0.1449 0.2859 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7001(14) -0.0833(9) 0.1494(8) 0.090(4) Uani 1 1 d . . . . .
H18A H 0.7321 -0.0478 0.1088 0.134 Uiso 1 1 calc R U . . .
H18B H 0.6169 -0.0615 0.1640 0.134 Uiso 1 1 calc R U . . .
H18C H 0.6930 -0.1447 0.1339 0.134 Uiso 1 1 calc R U . . .


_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
W1 O1 1.695(4) . ?
W1 O4 1.888(5) . ?
W1 O3 1.888(5) . ?
W1 O5 1.924(5) . ?
W1 O2 1.927(4) . ?
W1 O6 2.242(4) . ?
S1 O6 1.415(6) . ?
S1 C17 1.762(8) . ?
S1 C18 1.814(13) . ?
F1 C3 1.335(9) . ?
F2 C3 1.334(8) . ?
F3 C3 1.331(9) . ?
F4 C4 1.334(8) . ?
F5 C4 1.341(10) . ?
F6 C4 1.332(9) . ?
F7 C7 1.324(8) . ?
F8 C7 1.318(9) . ?
F9 C7 1.330(9) . ?
F10 C8 1.322(9) . ?
F11 C8 1.320(9) . ?
F12 C8 1.337(9) . ?
F13 C11 1.324(8) . ?
F14 C11 1.353(9) . ?
F15 C11 1.317(10) . ?
F16 C12 1.324(8) . ?
F17 C12 1.337(8) . ?
F18 C12 1.314(9) . ?
F19 C15 1.315(8) . ?
F20 C15 1.327(8) . ?
F21 C15 1.321(9) . ?
F22 C16 1.338(7) . ?
F23 C16 1.334(9) . ?
F24 C16 1.343(9) . ?
O2 C1 1.399(7) . ?
O3 C5 1.387(8) . ?
O4 C9 1.396(7) . ?
O5 C13 1.404(7) . ?
C1 C2 1.521(9) . ?
C1 C4 1.535(10) . ?
C1 C3 1.536(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 C6 1.507(8) . ?
C5 C7 1.528(10) . ?
C5 C8 1.544(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C11 1.533(10) . ?
C9 C10 1.536(8) . ?
C9 C12 1.550(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.525(9) . ?
C13 C16 1.527(8) . ?
C13 C15 1.546(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 W1 O4 98.5(2) . . ?
O1 W1 O3 99.6(2) . . ?
O4 W1 O3 161.9(2) . . ?
O1 W1 O5 95.8(2) . . ?
O4 W1 O5 89.2(2) . . ?
O3 W1 O5 89.3(2) . . ?
O1 W1 O2 96.8(2) . . ?
O4 W1 O2 89.0(2) . . ?
O3 W1 O2 88.6(2) . . ?
O5 W1 O2 167.42(19) . . ?
O1 W1 O6 177.0(2) . . ?
O4 W1 O6 78.6(2) . . ?
O3 W1 O6 83.3(2) . . ?
O5 W1 O6 83.3(2) . . ?
O2 W1 O6 84.1(2) . . ?
O6 S1 C17 106.7(4) . . ?
O6 S1 C18 107.4(5) . . ?
C17 S1 C18 103.1(6) . . ?
C1 O2 W1 141.2(4) . . ?
C5 O3 W1 157.7(4) . . ?
C9 O4 W1 152.8(4) . . ?
C13 O5 W1 140.5(4) . . ?
S1 O6 W1 141.3(4) . . ?
O2 C1 C2 114.3(5) . . ?
O2 C1 C4 108.7(5) . . ?
C2 C1 C4 108.5(6) . . ?
O2 C1 C3 104.9(5) . . ?
C2 C1 C3 110.0(5) . . ?
C4 C1 C3 110.3(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F3 C3 F2 107.0(6) . . ?
F3 C3 F1 107.3(7) . . ?
F2 C3 F1 107.4(6) . . ?
F3 C3 C1 113.0(5) . . ?
F2 C3 C1 112.3(7) . . ?
F1 C3 C1 109.6(5) . . ?
F6 C4 F4 107.4(6) . . ?
F6 C4 F5 107.0(6) . . ?
F4 C4 F5 106.5(6) . . ?
F6 C4 C1 110.0(6) . . ?
F4 C4 C1 112.1(6) . . ?
F5 C4 C1 113.6(6) . . ?
O3 C5 C6 113.0(5) . . ?
O3 C5 C7 107.5(5) . . ?
C6 C5 C7 109.8(6) . . ?
O3 C5 C8 107.0(6) . . ?
C6 C5 C8 109.9(5) . . ?
C7 C5 C8 109.6(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F8 C7 F7 107.0(6) . . ?
F8 C7 F9 107.3(7) . . ?
F7 C7 F9 106.3(6) . . ?
F8 C7 C5 112.4(7) . . ?
F7 C7 C5 110.1(6) . . ?
F9 C7 C5 113.3(6) . . ?
F11 C8 F10 107.8(6) . . ?
F11 C8 F12 106.0(6) . . ?
F10 C8 F12 107.2(6) . . ?
F11 C8 C5 113.4(6) . . ?
F10 C8 C5 111.9(6) . . ?
F12 C8 C5 110.1(6) . . ?
O4 C9 C11 105.0(6) . . ?
O4 C9 C10 113.7(5) . . ?
C11 C9 C10 110.0(6) . . ?
O4 C9 C12 109.7(5) . . ?
C11 C9 C12 110.3(5) . . ?
C10 C9 C12 108.2(5) . . ?
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 . . ?
F15 C11 F13 107.5(7) . . ?
F15 C11 F14 107.0(6) . . ?
F13 C11 F14 105.8(7) . . ?
F15 C11 C9 113.6(6) . . ?
F13 C11 C9 111.2(5) . . ?
F14 C11 C9 111.2(7) . . ?
F18 C12 F16 108.1(7) . . ?
F18 C12 F17 107.5(6) . . ?
F16 C12 F17 106.8(6) . . ?
F18 C12 C9 111.0(6) . . ?
F16 C12 C9 111.4(6) . . ?
F17 C12 C9 111.9(6) . . ?
O5 C13 C14 114.0(5) . . ?
O5 C13 C16 108.6(5) . . ?
C14 C13 C16 108.3(6) . . ?
O5 C13 C15 105.0(5) . . ?
C14 C13 C15 110.8(5) . . ?
C16 C13 C15 110.2(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F19 C15 F21 107.4(7) . . ?
F19 C15 F20 107.6(6) . . ?
F21 C15 F20 107.8(6) . . ?
F19 C15 C13 109.7(6) . . ?
F21 C15 C13 112.7(6) . . ?
F20 C15 C13 111.4(6) . . ?
F23 C16 F22 106.9(6) . . ?
F23 C16 F24 106.7(5) . . ?
F22 C16 F24 106.2(6) . . ?
F23 C16 C13 113.9(6) . . ?
F22 C16 C13 112.4(5) . . ?
F24 C16 C13 110.3(6) . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 985672'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  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.
#
data_bonsu8
# publcif _publ_body_element loop end

_audit_update_record             
;
2012-07-16 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 F12 O5 W'
_chemical_formula_weight         708.20

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.1356(18)
_cell_length_b                   6.0103(6)
_cell_length_c                   20.6144(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.173(2)
_cell_angle_gamma                90.00
_cell_volume                     2310.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6015
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      28.24

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_T_max  0.6848
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 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  'Bruker Triumph'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10645
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2652
_reflns_number_gt                2517
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 

  The complex is located on a 2-fold rotational axis thus a half exists in the
 asymmetric unit.  

 All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and allowed 
 to ride with Uiso(H)= 1.2/1.5Ueq(C). 
 Methyl ones were allowed to rotate around the corresponding C---C. 
;

_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)+(0.0163P)²+8.8188P] 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         2652
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
W1 W 0.0000 0.26605(3) 0.2500 0.01076(5) Uani 1 2 d S . .
F1 F -0.02595(9) -0.0191(3) 0.41476(9) 0.0258(4) Uani 1 1 d . . .
F2 F -0.02829(9) 0.3103(3) 0.45531(9) 0.0242(4) Uani 1 1 d . . .
F3 F -0.11959(10) 0.0920(3) 0.43220(9) 0.0265(4) Uani 1 1 d . . .
F4 F 0.1904(1) 0.6888(4) 0.33967(10) 0.0329(5) Uani 1 1 d . . .
F5 F 0.23331(9) 0.3599(4) 0.36725(10) 0.0299(5) Uani 1 1 d . . .
F6 F 0.24085(9) 0.5963(3) 0.44792(9) 0.0264(4) Uani 1 1 d . . .
O1 O 0.0000 -0.0167(5) 0.2500 0.0208(6) Uani 1 2 d S . .
O2 O -0.04046(10) 0.3138(3) 0.3185(1) 0.0146(4) Uani 1 1 d . . .
O3 O 0.0867(1) 0.3713(4) 0.31592(10) 0.0216(5) Uani 1 1 d . . .
C1 C -0.10041(14) 0.2473(5) 0.33497(14) 0.0148(5) Uani 1 1 d . . .
C2 C -0.06790(15) 0.1571(5) 0.40976(14) 0.0158(6) Uani 1 1 d . . .
C3 C -0.14545(16) 0.4527(6) 0.33295(18) 0.0251(7) Uani 1 1 d . . .
H3A H -0.1158 0.5637 0.3661 0.038 Uiso 1 1 calc R . .
H3B H -0.1859 0.4112 0.3459 0.038 Uiso 1 1 calc R . .
H3C H -0.1636 0.5155 0.2856 0.038 Uiso 1 1 calc R . .
C4 C -0.14367(16) 0.0636(6) 0.28644(15) 0.0217(7) Uani 1 1 d . . .
H4A H -0.1650 0.1207 0.2384 0.033 Uiso 1 1 calc R . .
H4B H -0.1818 0.0139 0.3017 0.033 Uiso 1 1 calc R . .
H4C H -0.1120 -0.0619 0.2880 0.033 Uiso 1 1 calc R . .
C5 C 0.12565(14) 0.4434(5) 0.38593(14) 0.0142(5) Uani 1 1 d . . .
C6 C 0.19764(15) 0.5221(5) 0.38509(15) 0.0183(6) Uani 1 1 d . . .
C7 C 0.13844(17) 0.2516(5) 0.43638(17) 0.0261(7) Uani 1 1 d . . .
H7A H 0.1645 0.1335 0.4233 0.039 Uiso 1 1 calc R . .
H7B H 0.0923 0.1938 0.4347 0.039 Uiso 1 1 calc R . .
H7C H 0.1668 0.3029 0.4840 0.039 Uiso 1 1 calc R . .
C8 C 0.08768(16) 0.6383(5) 0.40370(16) 0.0211(6) Uani 1 1 d . . .
H8A H 0.0782 0.7533 0.3676 0.032 Uiso 1 1 calc R . .
H8B H 0.1181 0.6999 0.4493 0.032 Uiso 1 1 calc R . .
H8C H 0.0422 0.5875 0.4057 0.032 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
W1 O1 1.700(3) . ?
W1 O3 1.8718(19) . ?
W1 O3 1.8718(19) 2 ?
W1 O2 1.8995(18) . ?
W1 O2 1.8995(18) 2 ?
F1 C2 1.335(3) . ?
F2 C2 1.342(3) . ?
F3 C2 1.347(3) . ?
F4 C6 1.341(4) . ?
F5 C6 1.342(3) . ?
F6 C6 1.335(3) . ?
O2 C1 1.429(3) . ?
O3 C5 1.425(3) . ?
C1 C4 1.523(4) . ?
C1 C3 1.523(4) . ?
C1 C2 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.508(4) . ?
C5 C8 1.517(4) . ?
C5 C6 1.531(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 W1 O3 109.74(7) . . ?
O1 W1 O3 109.74(7) . 2 ?
O3 W1 O3 140.51(15) . 2 ?
O1 W1 O2 98.70(6) . . ?
O3 W1 O2 87.33(8) . . ?
O3 W1 O2 86.82(8) 2 . ?
O1 W1 O2 98.70(6) . 2 ?
O3 W1 O2 86.82(8) . 2 ?
O3 W1 O2 87.33(8) 2 2 ?
O2 W1 O2 162.60(13) . 2 ?
C1 O2 W1 140.54(17) . . ?
C5 O3 W1 147.55(17) . . ?
O2 C1 C4 111.8(2) . . ?
O2 C1 C3 108.3(2) . . ?
C4 C1 C3 112.5(2) . . ?
O2 C1 C2 105.1(2) . . ?
C4 C1 C2 109.1(2) . . ?
C3 C1 C2 109.8(2) . . ?
F1 C2 F2 107.4(2) . . ?
F1 C2 F3 107.0(2) . . ?
F2 C2 F3 106.9(2) . . ?
F1 C2 C1 112.1(2) . . ?
F2 C2 C1 112.2(2) . . ?
F3 C2 C1 110.9(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 110.6(2) . . ?
O3 C5 C8 110.1(2) . . ?
C7 C5 C8 113.2(2) . . ?
O3 C5 C6 104.1(2) . . ?
C7 C5 C6 109.2(2) . . ?
C8 C5 C6 109.2(2) . . ?
F6 C6 F4 106.7(2) . . ?
F6 C6 F5 106.7(2) . . ?
F4 C6 F5 106.2(2) . . ?
F6 C6 C5 111.4(2) . . ?
F4 C6 C5 112.6(2) . . ?
F5 C6 C5 112.7(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.774
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.112

_database_code_depnum_ccdc_archive 'CCDC 985673'
