# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2257596'
loop_
_audit_author_name
_audit_author_address
'Keith White'
;La Trobe University
Australia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'pyridine dicarbonitrile triflate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H4 F3 N3 O3 S'
_chemical_formula_weight         279.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   8.16240(10)
_cell_length_b                   19.0919(3)
_cell_length_c                   6.79410(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1058.76(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    8813
_cell_measurement_theta_min      4.49
_cell_measurement_theta_max      70.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10800
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.632
_diffrn_reflns_theta_max         71.061
_diffrn_reflns_theta_full        67.684
_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 0.998
_reflns_number_total             1097
_reflns_number_gt                1084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0444P)²+0.5470P] 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 484 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1097
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_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_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
S1 S 0.500000 0.64081(4) 0.91645(12) 0.0301(2) Uani 1 2 d S T P . .
F2 F 0.3685(2) 0.52773(9) 0.7716(4) 0.0573(6) Uani 1 1 d . . . . .
F1 F 0.500000 0.58928(16) 0.5609(4) 0.0571(8) Uani 1 2 d S T P . .
O1 O 0.500000 0.60811(16) 1.1062(4) 0.0405(7) Uani 1 2 d S T P . .
O2 O 0.6487(3) 0.67765(11) 0.8710(3) 0.0487(6) Uani 1 1 d . . . . .
N2 N 1.000000 0.68145(16) 0.5688(5) 0.0305(7) Uani 1 2 d S T P . .
N1 N 1.000000 0.7488(2) 0.8885(6) 0.0463(9) Uani 1 2 d S T P . .
C4 C 1.000000 0.61127(18) 0.2239(6) 0.0282(7) Uani 1 2 d S T P . .
C1 C 1.000000 0.7183(2) 0.7458(6) 0.0344(8) Uani 1 2 d S T P . .
C3 C 0.8517(3) 0.62917(14) 0.3102(4) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.752121 0.616919 0.249858 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8532(3) 0.66499(14) 0.4846(4) 0.0327(6) Uani 1 1 d . . . . .
H2 H 0.754407 0.678079 0.545550 0.039 Uiso 1 1 calc R U . . .
C5 C 1.000000 0.5745(2) 0.0399(6) 0.0388(9) Uani 1 2 d S T P . .
C6 C 0.500000 0.5670(2) 0.7461(6) 0.0368(9) Uani 1 2 d S T P . .
N3 N 1.000000 0.5452(2) -0.1058(7) 0.0552(10) Uani 1 2 d S T P . .


_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
S1 O1 1.432(3) . ?
S1 O2 1.437(2) 4_655 ?
S1 O2 1.437(2) . ?
S1 C6 1.823(4) . ?
F2 C6 1.321(3) . ?
F1 C6 1.328(5) . ?
N2 C2 1.365(3) 4_755 ?
N2 C2 1.365(3) . ?
N2 C1 1.393(5) . ?
N1 C1 1.130(5) . ?
C4 C3 1.387(3) . ?
C4 C3 1.387(3) 4_755 ?
C4 C5 1.434(5) . ?
C3 C2 1.368(4) . ?
C5 N3 1.137(6) . ?

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 114.00(12) . 4_655 ?
O1 S1 O2 114.00(12) . . ?
O2 S1 O2 115.4(2) 4_655 . ?
O1 S1 C6 103.57(19) . . ?
O2 S1 C6 104.00(12) 4_655 . ?
O2 S1 C6 104.00(12) . . ?
C2 N2 C2 122.8(3) 4_755 . ?
C2 N2 C1 118.57(17) 4_755 . ?
C2 N2 C1 118.57(17) . . ?
C3 C4 C3 121.5(4) . 4_755 ?
C3 C4 C5 119.26(18) . . ?
C3 C4 C5 119.26(18) 4_755 . ?
N1 C1 N2 179.4(4) . . ?
C2 C3 C4 118.8(3) . . ?
N2 C2 C3 119.1(3) . . ?
N3 C5 C4 179.8(5) . . ?
F2 C6 F2 108.7(3) . 4_655 ?
F2 C6 F1 107.8(2) . . ?
F2 C6 F1 107.8(2) 4_655 . ?
F2 C6 S1 110.8(2) . . ?
F2 C6 S1 110.8(2) 4_655 . ?
F1 C6 S1 110.8(3) . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2257598'
loop_
_audit_author_name
_audit_author_address
'Keith White'
;La Trobe University
Australia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            "Stang's reagent"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H5 F3 I N O3 S'
_chemical_formula_weight         379.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   5.6343(2)
_cell_length_b                   12.3673(6)
_cell_length_c                   16.8451(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.386(4)
_cell_angle_gamma                90
_cell_volume                     1170.35(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    4667
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      71.0

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    23.57
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            11171
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.440
_diffrn_reflns_theta_max         71.299
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2264
_reflns_number_gt                1575
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2021/3 (Sheldrick, 2021)'
_computing_structure_refinement  'SHELXL-2021/3 (Sheldrick, 2021)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          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)+(0.1627P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2264
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2369
_refine_ls_wR_factor_gt          0.1805
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_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 0.50177(12) 0.53214(6) 0.36389(5) 0.0495(4) Uani 1 1 d . . . . .
S2 S 0.9049(5) 0.3573(3) 0.4576(2) 0.0470(8) Uani 1 1 d . . . . .
O2 O 0.7013(13) 0.3577(8) 0.5022(6) 0.057(2) Uani 1 1 d . . . . .
F1 F 1.0976(19) 0.2088(8) 0.3757(7) 0.089(3) Uani 1 1 d . . . . .
O1 O 0.8693(14) 0.4196(8) 0.3831(6) 0.057(2) Uani 1 1 d . . . . .
F3 F 0.947(2) 0.1494(8) 0.4793(7) 0.094(3) Uani 1 1 d . . . . .
O3 O 1.1320(14) 0.3727(9) 0.5002(6) 0.063(3) Uani 1 1 d . . . . .
F2 F 0.720(2) 0.1945(9) 0.3766(7) 0.098(3) Uani 1 1 d . . . . .
C6 C 0.500(2) 0.4648(9) 0.2485(10) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.671(2) 0.4994(12) 0.2016(11) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.790827 0.549062 0.220605 0.069 Uiso 1 1 calc R U . . .
C2 C 0.326(2) 0.3515(12) 0.1492(10) 0.064(4) Uani 1 1 d . . . . .
H2 H 0.209956 0.299716 0.130953 0.077 Uiso 1 1 calc R U . . .
N1 N 0.061(2) 0.6776(12) 0.3027(7) 0.066(3) Uani 1 1 d . . . . .
C7 C 0.214(2) 0.6247(12) 0.3256(9) 0.058(3) Uani 1 1 d . . . . .
C4 C 0.328(2) 0.3909(11) 0.2260(9) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.214809 0.367647 0.261378 0.069 Uiso 1 1 calc R U . . .
C3 C 0.662(3) 0.4582(13) 0.1237(12) 0.072(5) Uani 1 1 d . . . . .
H3 H 0.776319 0.480943 0.088560 0.086 Uiso 1 1 calc R U . . .
C8 C 0.915(3) 0.2204(12) 0.4195(10) 0.065(4) Uani 1 1 d . . . . .
C1 C 0.493(2) 0.3866(13) 0.0985(9) 0.062(4) Uani 1 1 d . . . . .
H1 H 0.487320 0.360046 0.045444 0.075 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
I1 C7 2.047(13) . ?
I1 C6 2.115(16) . ?
S2 O2 1.418(9) . ?
S2 O3 1.431(9) . ?
S2 O1 1.472(10) . ?
S2 C8 1.813(16) . ?
F1 C8 1.317(18) . ?
F3 C8 1.337(18) . ?
F2 C8 1.310(18) . ?
C6 C5 1.36(2) . ?
C6 C4 1.364(17) . ?
C5 C3 1.40(2) . ?
C2 C4 1.38(2) . ?
C2 C1 1.39(2) . ?
N1 C7 1.127(17) . ?
C3 C1 1.35(2) . ?

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
C7 I1 C6 89.0(5) . . ?
O2 S2 O3 117.5(6) . . ?
O2 S2 O1 112.7(5) . . ?
O3 S2 O1 114.6(6) . . ?
O2 S2 C8 103.9(7) . . ?
O3 S2 C8 104.4(7) . . ?
O1 S2 C8 101.2(7) . . ?
C5 C6 C4 124.7(16) . . ?
C5 C6 I1 117.1(10) . . ?
C4 C6 I1 118.3(11) . . ?
C6 C5 C3 116.8(13) . . ?
C4 C2 C1 120.6(13) . . ?
N1 C7 I1 177.4(14) . . ?
C6 C4 C2 116.8(14) . . ?
C1 C3 C5 120.5(14) . . ?
F2 C8 F1 108.8(14) . . ?
F2 C8 F3 108.2(14) . . ?
F1 C8 F3 106.7(12) . . ?
F2 C8 S2 112.0(11) . . ?
F1 C8 S2 110.4(11) . . ?
F3 C8 S2 110.7(11) . . ?
C3 C1 C2 120.6(15) . . ?

_refine_diff_density_max         1.709
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.262


# start Validation Reply Form
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.021 Ang.  
RESPONSE: Low bond precision is likely due to severe twinning impinging 
on the quality of the data set.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.00Ang From C6              1.64 eA-3  
RESPONSE: Residual density is a result of being in close proximity to 
heavy iodine atom I1
;
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.68Ang From I1             -2.41 eA-3  
RESPONSE: Residual density near to heavy I1 atom
;
_vrf_PLAT975_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From O2      .       0.64 eA-3  
RESPONSE: Residual density is a result of being in close proximity to 
heavy iodine atom, I1
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 'Vapour deposition'
