# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_luc41
_database_code_depnum_ccdc_archive 'CCDC 1479121'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H15 F27 O4 S'
_chemical_formula_sum            'C20 H15 F27 O4 S'
_chemical_formula_weight         864.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.7936(7)
_cell_length_b                   24.851(3)
_cell_length_c                   17.591(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.105(4)
_cell_angle_gamma                90
_cell_volume                     2969.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      24.23

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.309
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  0.7455

_exptl_special_details           
;
Crystal were twinned with two components.
The analysised crystal was obtained by cutting it from a larger
and twinned crystal.
The TWIN LAW is -1 0 0 0 -1 0 0 0 1.
We thank the referee for helping us in solving this problem.
The experiment temperature was controlled 
by a Bruker KRYOFLEX low temperature device.
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54783
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.001
_reflns_number_total             6496
_reflns_number_gt                5459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refined as a 2-component twin.
 The twin law is -1 0 0 0 -1 0 0 0 1.
 The sulfur atom was split over two positions and the occupancy 
 was refined (93:7). 
 The hydrogen atom on S1A (93 occupancy) was found from 
 difference Fourier map and was refined in isotropic 
 approssimation without restraints., Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+1.4771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6496
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0974
_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_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
S1A S 1.13301(12) 0.21226(3) 0.77697(6) 0.03664(19) Uani 0.93 1 d . . P A 1
H1 H 1.097(7) 0.2009(16) 0.842(2) 0.072(13) Uiso 1 1 d . . . B 1
S1B S 1.1180(16) 0.2095(4) 0.7304(9) 0.03664(19) Uani 0.07 1 d . . P A 2
C1 C 0.3444(3) 0.38214(9) 0.75583(13) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.5561(4) 0.36156(10) 0.76053(15) 0.0228(5) Uani 1 1 d . . . . .
H2A H 0.6274 0.3703 0.7131 0.027 Uiso 1 1 calc R U . . .
H2B H 0.6256 0.3789 0.8036 0.027 Uiso 1 1 calc R U . . .
O1 O 0.5502(3) 0.30515(7) 0.77124(11) 0.0267(4) Uani 1 1 d . . . . .
C3 C 0.7344(4) 0.28045(11) 0.75633(16) 0.0282(6) Uani 1 1 d . . . . .
H3A H 0.8379 0.2972 0.7882 0.034 Uiso 1 1 calc R U . . .
H3B H 0.7702 0.2856 0.7023 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7201(4) 0.22167(11) 0.77379(19) 0.0344(6) Uani 1 1 d . . . . .
H4A H 0.5981 0.2073 0.7505 0.041 Uiso 1 1 calc R U . . .
H4B H 0.7093 0.2170 0.8295 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8936(4) 0.18918(12) 0.7454(2) 0.0388(7) Uani 1 1 d . . . . .
H5A H 0.8914 0.1894 0.6892 0.047 Uiso 1 1 calc R U . A 1
H5B H 0.8764 0.1514 0.7621 0.047 Uiso 1 1 calc R U . A 1
C6 C 0.2395(4) 0.35653(9) 0.68843(13) 0.0212(5) Uani 1 1 d . . . . .
H6A H 0.2472 0.3168 0.6915 0.025 Uiso 1 1 calc R U . . .
H6B H 0.0992 0.3673 0.6875 0.025 Uiso 1 1 calc R U . . .
O2 O 0.3393(3) 0.37579(7) 0.62082(9) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.2988(4) 0.35376(10) 0.55001(14) 0.0238(5) Uani 1 1 d . . . . .
C9 C 0.3835(5) 0.39582(12) 0.49343(16) 0.0335(6) Uani 1 1 d . . . . .
C8 C 0.0768(4) 0.34552(12) 0.53493(15) 0.0336(6) Uani 1 1 d . . . . .
C10 C 0.4128(5) 0.29991(12) 0.53928(16) 0.0347(6) Uani 1 1 d . . . . .
C11 C 0.3549(3) 0.44325(9) 0.74804(14) 0.0204(5) Uani 1 1 d . . . . .
H11A H 0.4072 0.4597 0.7952 0.024 Uiso 1 1 calc R U . . .
H11B H 0.4407 0.4536 0.7050 0.024 Uiso 1 1 calc R U . . .
O3 O 0.1535(2) 0.46042(7) 0.73440(11) 0.0253(4) Uani 1 1 d . . . . .
O4 O 0.3198(3) 0.38874(7) 0.89078(9) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.1049(4) 0.51438(10) 0.72659(16) 0.0268(5) Uani 1 1 d . . . . .
C13 C 0.1787(5) 0.53805(12) 0.65051(18) 0.0383(7) Uani 1 1 d . . . . .
C14 C -0.1225(4) 0.51316(12) 0.7264(2) 0.0440(8) Uani 1 1 d . . . . .
C15 C 0.1803(6) 0.54907(12) 0.79384(19) 0.0442(8) Uani 1 1 d . . . . .
C16 C 0.2233(4) 0.36555(10) 0.82492(13) 0.0209(5) Uani 1 1 d . . . . .
H16A H 0.0870 0.3793 0.8204 0.025 Uiso 1 1 calc R U . . .
H16B H 0.2186 0.3258 0.8293 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2536(4) 0.37627(10) 0.96344(14) 0.0265(6) Uani 1 1 d . . . . .
C18 C 0.3331(5) 0.32127(12) 0.98994(17) 0.0345(6) Uani 1 1 d . . . . .
C19 C 0.0255(4) 0.37797(13) 0.97095(16) 0.0345(6) Uani 1 1 d . . . . .
C20 C 0.3446(5) 0.42138(13) 1.01384(17) 0.0412(7) Uani 1 1 d . . . . .
F1 F -0.0268(3) 0.38599(8) 0.56082(11) 0.0478(5) Uani 1 1 d . . . . .
F2 F 0.0375(3) 0.33884(8) 0.46222(9) 0.0486(5) Uani 1 1 d . . . . .
F3 F 0.0139(3) 0.30099(8) 0.57149(10) 0.0445(4) Uani 1 1 d . . . . .
F4 F 0.5550(3) 0.41400(8) 0.51578(10) 0.0491(5) Uani 1 1 d . . . . .
F5 F 0.3999(3) 0.37600(7) 0.42390(9) 0.0480(5) Uani 1 1 d . . . . .
F6 F 0.2616(3) 0.43783(7) 0.48904(11) 0.0523(5) Uani 1 1 d . . . . .
F7 F 0.3588(4) 0.27487(7) 0.47636(10) 0.0517(5) Uani 1 1 d . . . . .
F8 F 0.6043(3) 0.30935(9) 0.53401(13) 0.0589(6) Uani 1 1 d . . . . .
F9 F 0.3850(3) 0.26693(7) 0.59654(10) 0.0481(5) Uani 1 1 d . . . . .
F10 F 0.3659(3) 0.52799(8) 0.63760(12) 0.0565(5) Uani 1 1 d . . . . .
F11 F 0.0806(4) 0.51513(9) 0.59222(12) 0.0634(6) Uani 1 1 d . . . . .
F12 F 0.1477(3) 0.59029(7) 0.64589(11) 0.0494(5) Uani 1 1 d . . . . .
F13 F -0.1910(3) 0.47535(8) 0.68218(16) 0.0672(7) Uani 1 1 d . . . . .
F14 F -0.1995(3) 0.55939(7) 0.70447(15) 0.0596(6) Uani 1 1 d . . . . .
F15 F -0.1879(3) 0.50266(10) 0.79588(17) 0.0768(8) Uani 1 1 d . . . . .
F16 F 0.0829(4) 0.59489(7) 0.79908(11) 0.0557(6) Uani 1 1 d . . . . .
F17 F 0.1686(4) 0.52293(8) 0.85747(11) 0.0648(7) Uani 1 1 d . . . . .
F18 F 0.3724(3) 0.56141(8) 0.78255(13) 0.0586(6) Uani 1 1 d . . . . .
F19 F -0.0543(3) 0.33370(7) 0.94155(10) 0.0395(4) Uani 1 1 d . . . . .
F20 F -0.0490(3) 0.41923(7) 0.93297(11) 0.0456(4) Uani 1 1 d . . . . .
F21 F -0.0317(3) 0.38145(9) 1.04237(10) 0.0547(5) Uani 1 1 d . . . . .
F22 F 0.2434(4) 0.46691(7) 1.00537(11) 0.0567(6) Uani 1 1 d . . . . .
F23 F 0.3377(3) 0.40841(8) 1.08692(10) 0.0527(5) Uani 1 1 d . . . . .
F24 F 0.5281(3) 0.43089(8) 0.99457(11) 0.0550(6) Uani 1 1 d . . . . .
F25 F 0.2496(3) 0.30497(7) 1.05429(10) 0.0496(5) Uani 1 1 d . . . . .
F26 F 0.5265(3) 0.32370(9) 1.00178(13) 0.0577(6) Uani 1 1 d . . . . .
F27 F 0.3010(3) 0.28324(6) 0.93908(10) 0.0441(5) 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
S1A C5 1.811(3) . ?
S1A H1 1.21(4) . ?
S1B C5 1.628(11) . ?
C1 C6 1.522(3) . ?
C1 C16 1.526(3) . ?
C1 C11 1.526(3) . ?
C1 C2 1.528(3) . ?
C2 O1 1.415(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 C3 1.419(3) . ?
C3 C4 1.496(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O2 1.451(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O2 C7 1.388(3) . ?
C7 C8 1.544(4) . ?
C7 C9 1.555(4) . ?
C7 C10 1.558(4) . ?
C9 F4 1.309(4) . ?
C9 F5 1.323(3) . ?
C9 F6 1.335(4) . ?
C8 F1 1.310(4) . ?
C8 F2 1.317(3) . ?
C8 F3 1.350(4) . ?
C10 F9 1.312(3) . ?
C10 F7 1.321(3) . ?
C10 F8 1.326(4) . ?
C11 O3 1.453(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O3 C12 1.388(3) . ?
O4 C17 1.391(3) . ?
O4 C16 1.450(3) . ?
C12 C14 1.545(4) . ?
C12 C13 1.546(4) . ?
C12 C15 1.550(4) . ?
C13 F10 1.317(4) . ?
C13 F12 1.318(3) . ?
C13 F11 1.348(4) . ?
C14 F13 1.305(4) . ?
C14 F14 1.320(3) . ?
C14 F15 1.327(4) . ?
C15 F17 1.297(4) . ?
C15 F16 1.320(4) . ?
C15 F18 1.356(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.541(4) . ?
C17 C19 1.556(4) . ?
C17 C20 1.557(4) . ?
C18 F27 1.319(3) . ?
C18 F25 1.330(4) . ?
C18 F26 1.331(4) . ?
C19 F21 1.319(3) . ?
C19 F20 1.324(4) . ?
C19 F19 1.331(3) . ?
C20 F24 1.314(4) . ?
C20 F23 1.326(4) . ?
C20 F22 1.332(4) . ?

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
C5 S1A H1 92(2) . . ?
C6 C1 C16 104.76(18) . . ?
C6 C1 C11 111.60(19) . . ?
C16 C1 C11 111.45(19) . . ?
C6 C1 C2 110.0(2) . . ?
C16 C1 C2 112.0(2) . . ?
C11 C1 C2 107.09(19) . . ?
O1 C2 C1 108.17(19) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C2 O1 C3 112.26(19) . . ?
O1 C3 C4 109.1(2) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 C5 113.7(2) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 S1B 128.1(5) . . ?
C4 C5 S1A 115.5(2) . . ?
C4 C5 H5A 108.4 . . ?
S1A C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
S1A C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
O2 C6 C1 106.36(18) . . ?
O2 C6 H6A 110.5 . . ?
C1 C6 H6A 110.5 . . ?
O2 C6 H6B 110.5 . . ?
C1 C6 H6B 110.5 . . ?
H6A C6 H6B 108.6 . . ?
C7 O2 C6 120.89(18) . . ?
O2 C7 C8 113.5(2) . . ?
O2 C7 C9 103.7(2) . . ?
C8 C7 C9 110.0(2) . . ?
O2 C7 C10 110.5(2) . . ?
C8 C7 C10 110.5(2) . . ?
C9 C7 C10 108.4(2) . . ?
F4 C9 F5 109.2(2) . . ?
F4 C9 F6 107.4(2) . . ?
F5 C9 F6 106.9(2) . . ?
F4 C9 C7 111.7(2) . . ?
F5 C9 C7 111.9(2) . . ?
F6 C9 C7 109.4(2) . . ?
F1 C8 F2 109.0(2) . . ?
F1 C8 F3 107.0(2) . . ?
F2 C8 F3 107.2(2) . . ?
F1 C8 C7 111.3(2) . . ?
F2 C8 C7 112.3(2) . . ?
F3 C8 C7 109.7(2) . . ?
F9 C10 F7 108.0(2) . . ?
F9 C10 F8 107.9(3) . . ?
F7 C10 F8 107.2(2) . . ?
F9 C10 C7 111.8(2) . . ?
F7 C10 C7 111.6(2) . . ?
F8 C10 C7 110.2(2) . . ?
O3 C11 C1 105.25(18) . . ?
O3 C11 H11A 110.7 . . ?
C1 C11 H11A 110.7 . . ?
O3 C11 H11B 110.7 . . ?
C1 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C12 O3 C11 121.60(18) . . ?
C17 O4 C16 119.97(19) . . ?
O3 C12 C14 102.6(2) . . ?
O3 C12 C13 112.1(2) . . ?
C14 C12 C13 109.4(2) . . ?
O3 C12 C15 112.6(2) . . ?
C14 C12 C15 110.0(3) . . ?
C13 C12 C15 110.0(2) . . ?
F10 C13 F12 109.3(3) . . ?
F10 C13 F11 105.4(3) . . ?
F12 C13 F11 106.9(2) . . ?
F10 C13 C12 113.1(2) . . ?
F12 C13 C12 112.1(2) . . ?
F11 C13 C12 109.7(3) . . ?
F13 C14 F14 108.1(3) . . ?
F13 C14 F15 106.7(3) . . ?
F14 C14 F15 107.9(3) . . ?
F13 C14 C12 111.8(3) . . ?
F14 C14 C12 112.3(3) . . ?
F15 C14 C12 109.8(3) . . ?
F17 C15 F16 109.9(3) . . ?
F17 C15 F18 107.5(3) . . ?
F16 C15 F18 107.3(3) . . ?
F17 C15 C12 111.1(2) . . ?
F16 C15 C12 111.6(3) . . ?
F18 C15 C12 109.3(3) . . ?
O4 C16 C1 106.57(19) . . ?
O4 C16 H16A 110.4 . . ?
C1 C16 H16A 110.4 . . ?
O4 C16 H16B 110.4 . . ?
C1 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O4 C17 C18 111.2(2) . . ?
O4 C17 C19 113.3(2) . . ?
C18 C17 C19 110.3(2) . . ?
O4 C17 C20 103.6(2) . . ?
C18 C17 C20 109.1(2) . . ?
C19 C17 C20 109.1(2) . . ?
F27 C18 F25 106.8(2) . . ?
F27 C18 F26 107.5(3) . . ?
F25 C18 F26 107.6(2) . . ?
F27 C18 C17 111.9(2) . . ?
F25 C18 C17 112.2(3) . . ?
F26 C18 C17 110.6(2) . . ?
F21 C19 F20 108.5(2) . . ?
F21 C19 F19 107.7(2) . . ?
F20 C19 F19 106.8(2) . . ?
F21 C19 C17 112.2(2) . . ?
F20 C19 C17 111.0(2) . . ?
F19 C19 C17 110.5(2) . . ?
F24 C20 F23 109.2(3) . . ?
F24 C20 F22 107.9(3) . . ?
F23 C20 F22 107.2(3) . . ?
F24 C20 C17 111.0(3) . . ?
F23 C20 C17 111.2(2) . . ?
F22 C20 C17 110.1(3) . . ?

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 O1 -61.2(3) . . . . ?
C16 C1 C2 O1 54.9(3) . . . . ?
C11 C1 C2 O1 177.40(18) . . . . ?
C1 C2 O1 C3 164.4(2) . . . . ?
C2 O1 C3 C4 176.3(2) . . . . ?
O1 C3 C4 C5 168.4(2) . . . . ?
C3 C4 C5 S1B 26.2(8) . . . . ?
C3 C4 C5 S1A 54.7(3) . . . . ?
C16 C1 C6 O2 174.51(19) . . . . ?
C11 C1 C6 O2 53.8(2) . . . . ?
C2 C1 C6 O2 -64.9(2) . . . . ?
C1 C6 O2 C7 170.3(2) . . . . ?
C6 O2 C7 C8 44.1(3) . . . . ?
C6 O2 C7 C9 163.4(2) . . . . ?
C6 O2 C7 C10 -80.7(3) . . . . ?
O2 C7 C9 F4 42.3(3) . . . . ?
C8 C7 C9 F4 163.9(2) . . . . ?
C10 C7 C9 F4 -75.1(3) . . . . ?
O2 C7 C9 F5 165.1(2) . . . . ?
C8 C7 C9 F5 -73.2(3) . . . . ?
C10 C7 C9 F5 47.7(3) . . . . ?
O2 C7 C9 F6 -76.5(3) . . . . ?
C8 C7 C9 F6 45.1(3) . . . . ?
C10 C7 C9 F6 166.1(2) . . . . ?
O2 C7 C8 F1 40.0(3) . . . . ?
C9 C7 C8 F1 -75.6(3) . . . . ?
C10 C7 C8 F1 164.8(2) . . . . ?
O2 C7 C8 F2 162.7(2) . . . . ?
C9 C7 C8 F2 47.0(3) . . . . ?
C10 C7 C8 F2 -72.6(3) . . . . ?
O2 C7 C8 F3 -78.2(3) . . . . ?
C9 C7 C8 F3 166.2(2) . . . . ?
C10 C7 C8 F3 46.5(3) . . . . ?
O2 C7 C10 F9 51.3(3) . . . . ?
C8 C7 C10 F9 -75.2(3) . . . . ?
C9 C7 C10 F9 164.2(2) . . . . ?
O2 C7 C10 F7 172.4(2) . . . . ?
C8 C7 C10 F7 46.0(3) . . . . ?
C9 C7 C10 F7 -74.6(3) . . . . ?
O2 C7 C10 F8 -68.6(3) . . . . ?
C8 C7 C10 F8 164.9(2) . . . . ?
C9 C7 C10 F8 44.3(3) . . . . ?
C6 C1 C11 O3 52.8(2) . . . . ?
C16 C1 C11 O3 -63.9(2) . . . . ?
C2 C1 C11 O3 173.20(19) . . . . ?
C1 C11 O3 C12 178.1(2) . . . . ?
C11 O3 C12 C14 -171.2(2) . . . . ?
C11 O3 C12 C13 71.6(3) . . . . ?
C11 O3 C12 C15 -53.0(3) . . . . ?
O3 C12 C13 F10 -50.4(3) . . . . ?
C14 C12 C13 F10 -163.5(3) . . . . ?
C15 C12 C13 F10 75.6(3) . . . . ?
O3 C12 C13 F12 -174.5(2) . . . . ?
C14 C12 C13 F12 72.4(3) . . . . ?
C15 C12 C13 F12 -48.5(3) . . . . ?
O3 C12 C13 F11 66.9(3) . . . . ?
C14 C12 C13 F11 -46.2(3) . . . . ?
C15 C12 C13 F11 -167.1(2) . . . . ?
O3 C12 C14 F13 -45.7(3) . . . . ?
C13 C12 C14 F13 73.5(3) . . . . ?
C15 C12 C14 F13 -165.7(3) . . . . ?
O3 C12 C14 F14 -167.4(3) . . . . ?
C13 C12 C14 F14 -48.3(4) . . . . ?
C15 C12 C14 F14 72.6(4) . . . . ?
O3 C12 C14 F15 72.6(3) . . . . ?
C13 C12 C14 F15 -168.3(2) . . . . ?
C15 C12 C14 F15 -47.4(3) . . . . ?
O3 C12 C15 F17 -36.5(4) . . . . ?
C14 C12 C15 F17 77.2(3) . . . . ?
C13 C12 C15 F17 -162.3(3) . . . . ?
O3 C12 C15 F16 -159.5(2) . . . . ?
C14 C12 C15 F16 -45.8(3) . . . . ?
C13 C12 C15 F16 74.8(3) . . . . ?
O3 C12 C15 F18 81.9(3) . . . . ?
C14 C12 C15 F18 -164.3(2) . . . . ?
C13 C12 C15 F18 -43.8(3) . . . . ?
C17 O4 C16 C1 -173.9(2) . . . . ?
C6 C1 C16 O4 179.41(18) . . . . ?
C11 C1 C16 O4 -59.8(2) . . . . ?
C2 C1 C16 O4 60.2(2) . . . . ?
C16 O4 C17 C18 80.4(3) . . . . ?
C16 O4 C17 C19 -44.5(3) . . . . ?
C16 O4 C17 C20 -162.5(2) . . . . ?
O4 C17 C18 F27 -50.9(3) . . . . ?
C19 C17 C18 F27 75.7(3) . . . . ?
C20 C17 C18 F27 -164.5(2) . . . . ?
O4 C17 C18 F25 -170.9(2) . . . . ?
C19 C17 C18 F25 -44.3(3) . . . . ?
C20 C17 C18 F25 75.5(3) . . . . ?
O4 C17 C18 F26 68.9(3) . . . . ?
C19 C17 C18 F26 -164.5(2) . . . . ?
C20 C17 C18 F26 -44.7(3) . . . . ?
O4 C17 C19 F21 -161.8(2) . . . . ?
C18 C17 C19 F21 72.8(3) . . . . ?
C20 C17 C19 F21 -47.1(3) . . . . ?
O4 C17 C19 F20 -40.3(3) . . . . ?
C18 C17 C19 F20 -165.7(2) . . . . ?
C20 C17 C19 F20 74.5(3) . . . . ?
O4 C17 C19 F19 78.0(3) . . . . ?
C18 C17 C19 F19 -47.4(3) . . . . ?
C20 C17 C19 F19 -167.3(2) . . . . ?
O4 C17 C20 F24 -42.4(3) . . . . ?
C18 C17 C20 F24 76.1(3) . . . . ?
C19 C17 C20 F24 -163.4(3) . . . . ?
O4 C17 C20 F23 -164.3(3) . . . . ?
C18 C17 C20 F23 -45.8(4) . . . . ?
C19 C17 C20 F23 74.8(3) . . . . ?
O4 C17 C20 F22 77.0(3) . . . . ?
C18 C17 C20 F22 -164.4(2) . . . . ?
C19 C17 C20 F22 -43.9(3) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-3

