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

####################################################################### 
# 
# 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_a52t
_database_code_depnum_ccdc_archive 'CCDC 1032122'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16 F6 I2 O7 S2'
_chemical_formula_weight         836.28

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'
I I -0.4742 1.8119 '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                   10.5549(9)
_cell_length_b                   13.6694(12)
_cell_length_c                   19.1510(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.3100(10)
_cell_angle_gamma                90
_cell_volume                     2755.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      30.89

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.517
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
; 
 Data were corrected for absorption effects using the 
 multi-scan technique (SADABS). The ratio of minimum
 to maximum apparent transmission was 0.845.  The
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.704 and 0.752.

;

_exptl_special_details           
;
 Crystal was cut from a larger crystal and contained a small crystallite. 
 Of 10374 reflections harvested and processed with Cell_Now, 10243 could
 be assigned to the major crystal domain. Attempts to model the contribution
 to the scattering from the small fragment were unsuccessful and the crystal
 was treated as a single domain.
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device       'Bruker APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_reflns_reduction_process narrow-frame
_diffrn_source                   'sealed x-ray tube'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39120
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.531
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8055
_reflns_number_gt                6815
_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker  APEX2'
_computing_publication_material  'Bruker APEX2'
_computing.bruker_data_scaling   'SADABS V2014/3 (Sheldrick 2014)'


_refine_special_details          
;
 Structure showed minor disorder of 1 of the CF3 groups wherein 1 F
 (F2) was disordered over 3 sites. Isotropic F atoms were included
 in the model at these sites with occupancies of 0.42/0.42/0.16,
 respectively.

 The top 7 peaks in the final difference Fourier map (6.7 - 1.1 e⁻/%A³)
 were within 0.96Å of a iodine or sulfur atom. There were no other peaks
 above the background level (0.96 e⁻/%A³).

 Short intermolecular contacts involving I...O (2.78 - 2.92Å) are in good 
 agreement with similar contacts reported in the Cambridge Database (2.77 -
 2.97Å).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+13.5770P] 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_number_reflns         8055
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
I1 I 0.59622(3) 0.43244(2) -0.13869(2) 0.02768(10) Uani 1 1 d . . . . .
I2 I 0.49259(3) 0.24573(2) -0.25473(2) 0.02969(10) Uani 1 1 d . . . . .
O1 O 0.3148(4) 0.4525(3) -0.1251(2) 0.0338(8) Uani 1 1 d . . . . .
C1 C 0.3265(5) 0.3768(4) -0.1691(3) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.2010(5) 0.3443(4) -0.1971(3) 0.0276(9) Uani 1 1 d . . . . .
C3 C 0.1592(5) 0.2672(4) -0.2397(3) 0.0312(10) Uani 1 1 d . . . . .
H3 H 0.2181 0.2224 -0.2571 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0299(6) 0.2565(4) -0.2567(3) 0.0390(13) Uani 1 1 d . . . . .
H4 H -0.0003 0.2035 -0.2854 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0557(6) 0.3231(5) -0.2320(3) 0.0402(13) Uani 1 1 d . . . . .
H5 H -0.1437 0.3161 -0.2453 0.048 Uiso 1 1 calc R U . . .
C6 C -0.0152(6) 0.3990(5) -0.1883(4) 0.0434(14) Uani 1 1 d . . . . .
H6 H -0.0745 0.4430 -0.1705 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1137(6) 0.4094(4) -0.1712(3) 0.0350(11) Uani 1 1 d . . . . .
C8 C 0.1832(6) 0.4837(5) -0.1246(4) 0.0397(13) Uani 1 1 d . . . . .
H8A H 0.1714 0.5506 -0.1438 0.048 Uiso 1 1 calc R U . . .
H8B H 0.1541 0.4820 -0.0767 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4474(5) 0.3457(4) -0.1805(3) 0.0277(9) Uani 1 1 d . . . . .
C10 C 0.6326(5) 0.3476(4) -0.0476(3) 0.0337(11) Uani 1 1 d . . . . .
C11 C 0.5434(7) 0.3472(6) 0.0008(3) 0.0495(16) Uani 1 1 d . . . . .
H11 H 0.4700 0.3875 -0.0054 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5623(9) 0.2868(8) 0.0592(4) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.5003 0.2839 0.0926 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6711(8) 0.2315(6) 0.0684(4) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.6860 0.1932 0.1096 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7595(8) 0.2308(7) 0.0180(4) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.8322 0.1898 0.0236 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7409(6) 0.2909(6) -0.0408(4) 0.0493(16) Uani 1 1 d . . . . .
H15 H 0.8011 0.2926 -0.0752 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5467(5) 0.1305(4) -0.1850(3) 0.0334(11) Uani 1 1 d . . . . .
C17 C 0.4571(6) 0.0977(6) -0.1414(4) 0.0522(17) Uani 1 1 d . . . . .
H17 H 0.3761 0.1278 -0.1411 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4904(8) 0.0191(7) -0.0983(5) 0.070(3) Uani 1 1 d . . . . .
H18 H 0.4318 -0.0045 -0.0669 0.084 Uiso 1 1 calc R U . . .
C19 C 0.6082(8) -0.0257(6) -0.1003(5) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.6288 -0.0806 -0.0712 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6932(7) 0.0084(5) -0.1434(4) 0.0494(16) Uani 1 1 d . . . . .
H20 H 0.7741 -0.0221 -0.1434 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6650(6) 0.0881(4) -0.1883(3) 0.0369(12) Uani 1 1 d . . . . .
H21 H 0.7242 0.1116 -0.2194 0.044 Uiso 1 1 calc R U . . .
S1 S 0.08510(14) -0.00441(10) -0.18312(7) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.1898(5) 0.0393(4) -0.2143(3) 0.0545(13) Uani 1 1 d . . . . .
O3 O 0.1070(6) -0.1033(4) -0.1589(3) 0.0548(13) Uani 1 1 d . . . . .
O4 O -0.0358(4) 0.0112(4) -0.2208(2) 0.0485(12) Uani 1 1 d . . . . .
C22 C 0.0745(7) 0.0628(5) -0.1014(3) 0.0436(14) Uani 1 1 d . . . . .
F1 F 0.1771(5) 0.0503(5) -0.0586(3) 0.0772(16) Uani 1 1 d . . . . .
F2 F 0.0720(12) 0.1594(7) -0.1113(5) 0.0364(19) Uiso 0.42 1 d . . P A 1
F2' F 0.0216(12) 0.1503(8) -0.1147(6) 0.050(3) Uiso 0.42 1 d . . P A 2
F2" F 0.130(3) 0.1561(17) -0.1077(12) 0.038(5) Uiso 0.16 1 d . . P A 3
F3 F -0.0210(5) 0.0303(5) -0.0673(2) 0.0841(18) Uani 1 1 d . . . . .
S2 S -0.17384(13) 0.63060(10) -0.10436(7) 0.0328(3) Uani 1 1 d . . . . .
O5 O -0.0527(4) 0.6261(3) -0.1352(2) 0.0407(9) Uani 1 1 d . . . . .
O6 O -0.2089(5) 0.5414(3) -0.0701(2) 0.0450(10) Uani 1 1 d . . . . .
O7 O -0.2745(5) 0.6744(4) -0.1479(3) 0.0546(12) Uani 1 1 d . . . . .
C23 C -0.1443(7) 0.7152(5) -0.0312(4) 0.0464(15) Uani 1 1 d . . . . .
F4 F -0.2477(5) 0.7277(5) 0.0033(3) 0.0755(16) Uani 1 1 d . . . . .
F5 F -0.0532(5) 0.6822(4) 0.0132(2) 0.0693(14) Uani 1 1 d . . . . .
F6 F -0.1109(5) 0.8023(3) -0.0543(3) 0.0688(13) 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
I1 C9 2.080(5) . ?
I1 C10 2.106(5) . ?
I2 C9 2.053(5) . ?
I2 C16 2.117(6) . ?
O1 C1 1.346(6) . ?
O1 C8 1.454(7) . ?
C1 C9 1.378(7) . ?
C1 C2 1.460(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.397(8) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.507(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.370(9) . ?
C10 C15 1.380(9) . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.382(9) . ?
C16 C21 1.382(8) . ?
C17 C18 1.384(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
S1 O2 1.426(5) . ?
S1 O4 1.434(4) . ?
S1 O3 1.442(5) . ?
S1 C22 1.826(6) . ?
C22 F3 1.318(8) . ?
C22 F1 1.319(8) . ?
C22 F2 1.335(11) . ?
C22 F2' 1.336(13) . ?
C22 F2" 1.41(2) . ?
F1 F2" 1.78(2) . ?
S2 O7 1.432(5) . ?
S2 O6 1.446(5) . ?
S2 O5 1.450(5) . ?
S2 C23 1.826(7) . ?
C23 F5 1.314(9) . ?
C23 F6 1.328(8) . ?
C23 F4 1.328(8) . ?

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
C9 I1 C10 95.2(2) . . ?
C9 I2 C16 97.1(2) . . ?
C1 O1 C8 111.2(4) . . ?
O1 C1 C9 117.8(4) . . ?
O1 C1 C2 109.9(4) . . ?
C9 C1 C2 132.3(5) . . ?
C3 C2 C7 120.3(5) . . ?
C3 C2 C1 133.4(5) . . ?
C7 C2 C1 106.3(5) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.3(6) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 C8 129.5(6) . . ?
C2 C7 C8 109.5(5) . . ?
O1 C8 C7 102.8(4) . . ?
O1 C8 H8A 111.2 . . ?
C7 C8 H8A 111.2 . . ?
O1 C8 H8B 111.2 . . ?
C7 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C1 C9 I2 125.5(4) . . ?
C1 C9 I1 116.4(4) . . ?
I2 C9 I1 116.0(2) . . ?
C11 C10 C15 122.8(6) . . ?
C11 C10 I1 118.1(4) . . ?
C15 C10 I1 119.1(4) . . ?
C10 C11 C12 118.8(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.8(7) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 118.2(7) . . ?
C10 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C21 123.6(6) . . ?
C17 C16 I2 117.3(4) . . ?
C21 C16 I2 119.0(4) . . ?
C16 C17 C18 117.2(6) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.5(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 116.5(6) . . ?
C16 C21 H21 121.7 . . ?
C20 C21 H21 121.7 . . ?
O2 S1 O4 114.5(3) . . ?
O2 S1 O3 114.6(4) . . ?
O4 S1 O3 114.6(3) . . ?
O2 S1 C22 104.4(3) . . ?
O4 S1 C22 104.3(3) . . ?
O3 S1 C22 102.4(3) . . ?
F3 C22 F1 105.7(6) . . ?
F3 C22 F2 113.4(8) . . ?
F1 C22 F2 102.9(8) . . ?
F3 C22 F2' 94.2(8) . . ?
F1 C22 F2' 123.1(8) . . ?
F3 C22 F2" 133.2(12) . . ?
F1 C22 F2" 81.0(12) . . ?
F3 C22 S1 110.7(5) . . ?
F1 C22 S1 111.5(5) . . ?
F2 C22 S1 112.2(5) . . ?
F2' C22 S1 109.8(6) . . ?
F2" C22 S1 109.1(10) . . ?
C22 F1 F2" 51.8(9) . . ?
C22 F2" F1 47.2(8) . . ?
O7 S2 O6 114.4(3) . . ?
O7 S2 O5 114.8(3) . . ?
O6 S2 O5 114.4(3) . . ?
O7 S2 C23 105.0(4) . . ?
O6 S2 C23 102.7(3) . . ?
O5 S2 C23 103.5(3) . . ?
F5 C23 F6 108.9(6) . . ?
F5 C23 F4 108.2(6) . . ?
F6 C23 F4 107.4(6) . . ?
F5 C23 S2 110.7(5) . . ?
F6 C23 S2 110.2(5) . . ?
F4 C23 S2 111.3(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
C8 O1 C1 C9 173.5(5) . . . . ?
C8 O1 C1 C2 -5.5(6) . . . . ?
O1 C1 C2 C3 -175.1(6) . . . . ?
C9 C1 C2 C3 6.1(10) . . . . ?
O1 C1 C2 C7 4.1(6) . . . . ?
C9 C1 C2 C7 -174.7(6) . . . . ?
C7 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C6 -2.1(10) . . . . ?
C4 C5 C6 C7 1.9(10) . . . . ?
C5 C6 C7 C2 -0.4(10) . . . . ?
C5 C6 C7 C8 -179.1(6) . . . . ?
C3 C2 C7 C6 -0.8(9) . . . . ?
C1 C2 C7 C6 179.8(6) . . . . ?
C3 C2 C7 C8 178.1(5) . . . . ?
C1 C2 C7 C8 -1.2(6) . . . . ?
C1 O1 C8 C7 4.4(6) . . . . ?
C6 C7 C8 O1 177.1(6) . . . . ?
C2 C7 C8 O1 -1.8(7) . . . . ?
O1 C1 C9 I2 -170.9(4) . . . . ?
C2 C1 C9 I2 7.9(8) . . . . ?
O1 C1 C9 I1 -8.2(6) . . . . ?
C2 C1 C9 I1 170.6(4) . . . . ?
C15 C10 C11 C12 -0.3(12) . . . . ?
I1 C10 C11 C12 176.1(7) . . . . ?
C10 C11 C12 C13 2.1(14) . . . . ?
C11 C12 C13 C14 -3.6(15) . . . . ?
C12 C13 C14 C15 3.3(15) . . . . ?
C11 C10 C15 C14 0.0(12) . . . . ?
I1 C10 C15 C14 -176.3(6) . . . . ?
C13 C14 C15 C10 -1.5(13) . . . . ?
C21 C16 C17 C18 1.2(12) . . . . ?
I2 C16 C17 C18 176.8(7) . . . . ?
C16 C17 C18 C19 -1.4(15) . . . . ?
C17 C18 C19 C20 1.5(16) . . . . ?
C18 C19 C20 C21 -1.4(14) . . . . ?
C17 C16 C21 C20 -1.1(10) . . . . ?
I2 C16 C21 C20 -176.7(5) . . . . ?
C19 C20 C21 C16 1.2(11) . . . . ?
O2 S1 C22 F3 179.1(5) . . . . ?
O4 S1 C22 F3 58.6(6) . . . . ?
O3 S1 C22 F3 -61.1(6) . . . . ?
O2 S1 C22 F1 -63.5(6) . . . . ?
O4 S1 C22 F1 176.1(5) . . . . ?
O3 S1 C22 F1 56.3(6) . . . . ?
O2 S1 C22 F2 51.4(8) . . . . ?
O4 S1 C22 F2 -69.1(8) . . . . ?
O3 S1 C22 F2 171.2(8) . . . . ?
O2 S1 C22 F2' 76.5(8) . . . . ?
O4 S1 C22 F2' -44.0(8) . . . . ?
O3 S1 C22 F2' -163.7(7) . . . . ?
O2 S1 C22 F2" 24.2(13) . . . . ?
O4 S1 C22 F2" -96.3(13) . . . . ?
O3 S1 C22 F2" 144.0(13) . . . . ?
F3 C22 F1 F2" -132.5(12) . . . . ?
F2 C22 F1 F2" -13.3(11) . . . . ?
F2' C22 F1 F2" -26.6(11) . . . . ?
S1 C22 F1 F2" 107.1(11) . . . . ?
F3 C22 F2" F1 103.2(13) . . . . ?
F2 C22 F2" F1 149(3) . . . . ?
F2' C22 F2" F1 150.2(11) . . . . ?
S1 C22 F2" F1 -109.8(7) . . . . ?
O7 S2 C23 F5 179.6(5) . . . . ?
O6 S2 C23 F5 59.7(5) . . . . ?
O5 S2 C23 F5 -59.6(5) . . . . ?
O7 S2 C23 F6 -59.8(6) . . . . ?
O6 S2 C23 F6 -179.8(5) . . . . ?
O5 S2 C23 F6 60.9(6) . . . . ?
O7 S2 C23 F4 59.2(6) . . . . ?
O6 S2 C23 F4 -60.7(6) . . . . ?
O5 S2 C23 F4 180.0(6) . . . . ?

_refine_diff_density_max         6.709
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.194

_shelxl_version_number           2014-3



