# Electronic Supplementary Material (ESI) for ChemComm.
# 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_flfa201013
_database_code_depnum_ccdc_archive 'CCDC 2211677'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;Federation de Chimie Le Bel 
France
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H13 F4 I O3'
_chemical_formula_sum            'C13 H13 F4 I O3'
_chemical_formula_weight         420.13

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.1192(3)
_cell_length_b                   12.0673(3)
_cell_length_c                   13.3266(4)
_cell_angle_alpha                88.7920(10)
_cell_angle_beta                 77.9670(10)
_cell_angle_gamma                67.5800(10)
_cell_volume                     1468.20(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.98

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.232
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104291
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         31.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9399
_reflns_number_gt                8417
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0114P)²+1.2120P] 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         9399
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_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
C1 C -0.08037(16) 0.80129(13) 0.51633(11) 0.0171(3) Uani 1 1 d . . . . .
H1 H -0.1697 0.8635 0.4987 0.021 Uiso 1 1 calc R U . . .
C2 C -0.11665(17) 0.76644(14) 0.62794(12) 0.0195(3) Uani 1 1 d . . . . .
H2A H -0.2210 0.8116 0.6604 0.023 Uiso 1 1 calc R U . . .
H2B H -0.0949 0.6793 0.6301 0.023 Uiso 1 1 calc R U . . .
C3 C -0.01746(16) 0.80073(13) 0.68121(11) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.01281(15) 0.89963(13) 0.61546(11) 0.0154(2) Uani 1 1 d . . . . .
C5 C -0.01241(17) 0.69765(14) 0.43538(12) 0.0199(3) Uani 1 1 d . . . . .
H5A H 0.0744 0.6355 0.4543 0.024 Uiso 1 1 calc R U . . .
H5B H 0.0202 0.7265 0.3683 0.024 Uiso 1 1 calc R U . . .
C6 C -0.0746(2) 0.82881(16) 0.79681(13) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.14884(15) 0.92105(12) 0.62161(11) 0.0148(2) Uani 1 1 d . . . . .
C8 C 0.28673(16) 0.84934(13) 0.56359(11) 0.0176(3) Uani 1 1 d . . . . .
H8 H 0.2966 0.7845 0.5196 0.021 Uiso 1 1 calc R U . . .
C9 C 0.40928(16) 0.87194(14) 0.56959(11) 0.0190(3) Uani 1 1 d . . . . .
H9 H 0.5025 0.8227 0.5296 0.023 Uiso 1 1 calc R U . . .
C10 C 0.39635(16) 0.96685(13) 0.63432(11) 0.0172(3) Uani 1 1 d . . . . .
C11 C 0.25974(16) 1.03952(13) 0.69240(11) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.2499 1.1045 0.7363 0.021 Uiso 1 1 calc R U . . .
C12 C 0.13740(16) 1.01567(13) 0.68537(11) 0.0162(3) Uani 1 1 d . . . . .
H12 H 0.0441 1.0652 0.7250 0.019 Uiso 1 1 calc R U . . .
C13 C 0.51414(18) 1.07833(15) 0.69953(14) 0.0259(3) Uani 1 1 d . . . . .
H13A H 0.4492 1.1532 0.6767 0.039 Uiso 1 1 calc R U . . .
H13B H 0.6117 1.0800 0.6927 0.039 Uiso 1 1 calc R U . . .
H13C H 0.4745 1.0701 0.7717 0.039 Uiso 1 1 calc R U . . .
C14 C 0.39363(17) 0.67345(14) 0.85427(12) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.2982 0.6888 0.9033 0.025 Uiso 1 1 calc R U . . .
C15 C 0.40430(18) 0.60289(14) 0.75552(12) 0.0233(3) Uani 1 1 d . . . . .
H15A H 0.3280 0.5689 0.7653 0.028 Uiso 1 1 calc R U . . .
H15B H 0.3947 0.6547 0.6967 0.028 Uiso 1 1 calc R U . . .
C16 C 0.55605(17) 0.50446(13) 0.73929(11) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.57649(16) 0.47867(12) 0.85053(11) 0.0154(2) Uani 1 1 d . . . . .
C18 C 0.4103(2) 0.79020(15) 0.82801(13) 0.0272(3) Uani 1 1 d . . . . .
H18A H 0.3324 0.8376 0.7921 0.033 Uiso 1 1 calc R U . . .
H18B H 0.5056 0.7722 0.7796 0.033 Uiso 1 1 calc R U . . .
C19 C 0.57793(18) 0.39816(14) 0.66850(12) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.73222(15) 0.41967(13) 0.86435(11) 0.0155(2) Uani 1 1 d . . . . .
C21 C 0.79141(16) 0.29714(13) 0.87905(11) 0.0180(3) Uani 1 1 d . . . . .
H21 H 0.7339 0.2507 0.8791 0.022 Uiso 1 1 calc R U . . .
C22 C 0.93343(17) 0.24236(14) 0.89357(12) 0.0208(3) Uani 1 1 d . . . . .
H22 H 0.9718 0.1592 0.9052 0.025 Uiso 1 1 calc R U . . .
C23 C 1.01981(16) 0.30958(15) 0.89101(12) 0.0215(3) Uani 1 1 d . . . . .
C24 C 0.96291(17) 0.43150(15) 0.87504(12) 0.0227(3) Uani 1 1 d . . . . .
H24 H 1.0215 0.4774 0.8727 0.027 Uiso 1 1 calc R U . . .
C25 C 0.81928(17) 0.48574(14) 0.86244(12) 0.0198(3) Uani 1 1 d . . . . .
H25 H 0.7801 0.5692 0.8524 0.024 Uiso 1 1 calc R U . . .
C26 C 1.25088(19) 0.3122(2) 0.90159(16) 0.0366(5) Uani 1 1 d . . . . .
H26A H 1.2648 0.3451 0.8342 0.055 Uiso 1 1 calc R U . . .
H26B H 1.3461 0.2583 0.9138 0.055 Uiso 1 1 calc R U . . .
H26C H 1.2050 0.3780 0.9552 0.055 Uiso 1 1 calc R U . . .
O1 O 0.03120(11) 0.85079(9) 0.51434(8) 0.01684(19) Uani 1 1 d . . . . .
O2 O -0.11498(12) 1.00319(10) 0.64081(9) 0.0182(2) Uani 1 1 d . . . . .
O3 O 0.52445(12) 0.97833(10) 0.63741(9) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.51468(11) 0.59786(9) 0.89856(8) 0.0174(2) Uani 1 1 d . . . . .
O5 O 0.48951(12) 0.41407(10) 0.88771(9) 0.0179(2) Uani 1 1 d . . . . .
O6 O 1.15858(13) 0.24663(12) 0.90400(10) 0.0298(3) Uani 1 1 d . . . . .
F1 F 0.11636(10) 0.70361(8) 0.67128(8) 0.02420(19) Uani 1 1 d . . . . .
F2 F -0.08198(14) 0.73021(11) 0.84214(8) 0.0370(3) Uani 1 1 d . . . . .
F3 F 0.01345(15) 0.86231(12) 0.83982(8) 0.0412(3) Uani 1 1 d . . . . .
F4 F -0.20819(13) 0.91431(11) 0.82045(8) 0.0369(3) Uani 1 1 d . . . . .
F5 F 0.66002(11) 0.54875(9) 0.69171(7) 0.02461(19) Uani 1 1 d . . . . .
F6 F 0.58836(15) 0.42897(10) 0.57090(8) 0.0380(3) Uani 1 1 d . . . . .
F7 F 0.46689(12) 0.36208(10) 0.69052(8) 0.0318(2) Uani 1 1 d . . . . .
F8 F 0.69978(11) 0.30305(9) 0.67172(8) 0.0282(2) Uani 1 1 d . . . . .
I1 I -0.16856(2) 0.62091(2) 0.42219(2) 0.02284(3) Uani 1 1 d . . . . .
I2 I 0.39954(2) 0.89805(2) 0.95764(2) 0.03421(3) Uani 1 1 d . . . . .
H2 H -0.104(2) 1.049(2) 0.6064(17) 0.032(6) Uiso 1 1 d . . . . .
H5 H 0.490(2) 0.404(2) 0.9452(18) 0.032(6) Uiso 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
C1 O1 1.4606(17) . ?
C1 C5 1.514(2) . ?
C1 C2 1.545(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.519(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 F1 1.3950(17) . ?
C3 C6 1.524(2) . ?
C3 C4 1.552(2) . ?
C4 O2 1.3968(17) . ?
C4 O1 1.4293(17) . ?
C4 C7 1.5126(19) . ?
C5 I1 2.1504(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 F4 1.328(2) . ?
C6 F3 1.3350(19) . ?
C6 F2 1.3435(19) . ?
C7 C12 1.3922(19) . ?
C7 C8 1.397(2) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 O3 1.3641(17) . ?
C10 C11 1.392(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O3 1.436(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O4 1.4516(18) . ?
C14 C18 1.507(2) . ?
C14 C15 1.545(2) . ?
C14 H14 1.0000 . ?
C15 C16 1.515(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 F5 1.3896(17) . ?
C16 C19 1.527(2) . ?
C16 C17 1.548(2) . ?
C17 O5 1.3976(17) . ?
C17 O4 1.4336(17) . ?
C17 C20 1.511(2) . ?
C18 I2 2.1443(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 F7 1.3300(19) . ?
C19 F8 1.3342(19) . ?
C19 F6 1.3393(18) . ?
C20 C25 1.392(2) . ?
C20 C21 1.395(2) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(2) . ?
C22 H22 0.9500 . ?
C23 O6 1.3642(18) . ?
C23 C24 1.390(2) . ?
C24 C25 1.393(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 O6 1.432(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2 H2 0.74(2) . ?
O5 H5 0.77(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
O1 C1 C5 105.60(11) . . ?
O1 C1 C2 105.39(11) . . ?
C5 C1 C2 115.31(12) . . ?
O1 C1 H1 110.1 . . ?
C5 C1 H1 110.1 . . ?
C2 C1 H1 110.1 . . ?
C3 C2 C1 103.75(11) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
F1 C3 C2 109.27(12) . . ?
F1 C3 C6 104.67(12) . . ?
C2 C3 C6 114.15(13) . . ?
F1 C3 C4 106.80(11) . . ?
C2 C3 C4 103.65(11) . . ?
C6 C3 C4 117.97(12) . . ?
O2 C4 O1 111.03(11) . . ?
O2 C4 C7 112.89(12) . . ?
O1 C4 C7 108.60(11) . . ?
O2 C4 C3 106.07(11) . . ?
O1 C4 C3 100.58(11) . . ?
C7 C4 C3 117.01(12) . . ?
C1 C5 I1 110.27(10) . . ?
C1 C5 H5A 109.6 . . ?
I1 C5 H5A 109.6 . . ?
C1 C5 H5B 109.6 . . ?
I1 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
F4 C6 F3 108.16(15) . . ?
F4 C6 F2 107.01(14) . . ?
F3 C6 F2 106.96(14) . . ?
F4 C6 C3 112.59(14) . . ?
F3 C6 C3 112.09(14) . . ?
F2 C6 C3 109.75(14) . . ?
C12 C7 C8 118.54(13) . . ?
C12 C7 C4 119.66(13) . . ?
C8 C7 C4 121.79(13) . . ?
C9 C8 C7 120.63(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.24(13) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
O3 C10 C11 124.59(13) . . ?
O3 C10 C9 115.45(13) . . ?
C11 C10 C9 119.93(13) . . ?
C10 C11 C12 119.13(13) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 121.54(13) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C18 109.48(13) . . ?
O4 C14 C15 105.82(12) . . ?
C18 C14 C15 110.21(13) . . ?
O4 C14 H14 110.4 . . ?
C18 C14 H14 110.4 . . ?
C15 C14 H14 110.4 . . ?
C16 C15 C14 102.96(12) . . ?
C16 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
F5 C16 C15 109.91(13) . . ?
F5 C16 C19 105.12(12) . . ?
C15 C16 C19 113.79(13) . . ?
F5 C16 C17 107.67(11) . . ?
C15 C16 C17 102.81(12) . . ?
C19 C16 C17 117.38(12) . . ?
O5 C17 O4 111.31(11) . . ?
O5 C17 C20 113.78(12) . . ?
O4 C17 C20 108.16(11) . . ?
O5 C17 C16 105.00(11) . . ?
O4 C17 C16 101.29(11) . . ?
C20 C17 C16 116.63(12) . . ?
C14 C18 I2 114.61(11) . . ?
C14 C18 H18A 108.6 . . ?
I2 C18 H18A 108.6 . . ?
C14 C18 H18B 108.6 . . ?
I2 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
F7 C19 F8 107.31(13) . . ?
F7 C19 F6 106.76(13) . . ?
F8 C19 F6 107.10(13) . . ?
F7 C19 C16 112.62(13) . . ?
F8 C19 C16 112.69(13) . . ?
F6 C19 C16 110.03(13) . . ?
C25 C20 C21 118.76(13) . . ?
C25 C20 C17 121.05(13) . . ?
C21 C20 C17 120.20(13) . . ?
C22 C21 C20 120.72(14) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.91(14) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
O6 C23 C24 124.80(15) . . ?
O6 C23 C22 115.21(15) . . ?
C24 C23 C22 119.98(14) . . ?
C23 C24 C25 119.47(14) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 121.13(14) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 O1 C1 108.21(10) . . ?
C4 O2 H2 106.8(18) . . ?
C10 O3 C13 116.81(12) . . ?
C17 O4 C14 110.21(11) . . ?
C17 O5 H5 108.9(17) . . ?
C23 O6 C26 116.98(14) . . ?

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
O1 C1 C2 C3 -0.14(15) . . . . ?
C5 C1 C2 C3 115.88(13) . . . . ?
C1 C2 C3 F1 -89.16(13) . . . . ?
C1 C2 C3 C6 154.05(13) . . . . ?
C1 C2 C3 C4 24.42(14) . . . . ?
F1 C3 C4 O2 -169.40(11) . . . . ?
C2 C3 C4 O2 75.26(14) . . . . ?
C6 C3 C4 O2 -52.02(17) . . . . ?
F1 C3 C4 O1 74.90(13) . . . . ?
C2 C3 C4 O1 -40.44(13) . . . . ?
C6 C3 C4 O1 -167.72(13) . . . . ?
F1 C3 C4 C7 -42.45(16) . . . . ?
C2 C3 C4 C7 -157.79(12) . . . . ?
C6 C3 C4 C7 74.93(17) . . . . ?
O1 C1 C5 I1 -176.63(9) . . . . ?
C2 C1 C5 I1 67.48(14) . . . . ?
F1 C3 C6 F4 -175.11(12) . . . . ?
C2 C3 C6 F4 -55.69(18) . . . . ?
C4 C3 C6 F4 66.38(18) . . . . ?
F1 C3 C6 F3 62.66(17) . . . . ?
C2 C3 C6 F3 -177.92(14) . . . . ?
C4 C3 C6 F3 -55.85(19) . . . . ?
F1 C3 C6 F2 -56.04(16) . . . . ?
C2 C3 C6 F2 63.38(18) . . . . ?
C4 C3 C6 F2 -174.55(13) . . . . ?
O2 C4 C7 C12 24.81(18) . . . . ?
O1 C4 C7 C12 148.39(13) . . . . ?
C3 C4 C7 C12 -98.72(16) . . . . ?
O2 C4 C7 C8 -154.17(13) . . . . ?
O1 C4 C7 C8 -30.60(18) . . . . ?
C3 C4 C7 C8 82.30(17) . . . . ?
C12 C7 C8 C9 0.1(2) . . . . ?
C4 C7 C8 C9 179.10(13) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 O3 177.58(13) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
O3 C10 C11 C12 -177.49(14) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
C4 C7 C12 C11 -179.21(13) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
O4 C14 C15 C16 -13.57(16) . . . . ?
C18 C14 C15 C16 104.70(15) . . . . ?
C14 C15 C16 F5 -81.33(14) . . . . ?
C14 C15 C16 C19 161.10(13) . . . . ?
C14 C15 C16 C17 33.09(15) . . . . ?
F5 C16 C17 O5 -169.15(11) . . . . ?
C15 C16 C17 O5 74.81(14) . . . . ?
C19 C16 C17 O5 -50.90(16) . . . . ?
F5 C16 C17 O4 74.94(13) . . . . ?
C15 C16 C17 O4 -41.10(14) . . . . ?
C19 C16 C17 O4 -166.82(12) . . . . ?
F5 C16 C17 C20 -42.17(16) . . . . ?
C15 C16 C17 C20 -158.22(13) . . . . ?
C19 C16 C17 C20 76.07(17) . . . . ?
O4 C14 C18 I2 -63.56(15) . . . . ?
C15 C14 C18 I2 -179.56(11) . . . . ?
F5 C16 C19 F7 -165.90(12) . . . . ?
C15 C16 C19 F7 -45.59(18) . . . . ?
C17 C16 C19 F7 74.50(17) . . . . ?
F5 C16 C19 F8 72.52(15) . . . . ?
C15 C16 C19 F8 -167.17(13) . . . . ?
C17 C16 C19 F8 -47.08(19) . . . . ?
F5 C16 C19 F6 -46.93(16) . . . . ?
C15 C16 C19 F6 73.38(17) . . . . ?
C17 C16 C19 F6 -166.53(13) . . . . ?
O5 C17 C20 C25 -159.64(13) . . . . ?
O4 C17 C20 C25 -35.41(18) . . . . ?
C16 C17 C20 C25 77.85(17) . . . . ?
O5 C17 C20 C21 20.53(19) . . . . ?
O4 C17 C20 C21 144.76(13) . . . . ?
C16 C17 C20 C21 -101.98(16) . . . . ?
C25 C20 C21 C22 1.3(2) . . . . ?
C17 C20 C21 C22 -178.89(13) . . . . ?
C20 C21 C22 C23 -1.6(2) . . . . ?
C21 C22 C23 O6 -178.69(14) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
O6 C23 C24 C25 179.78(15) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C21 C20 C25 C24 -0.1(2) . . . . ?
C17 C20 C25 C24 -179.93(14) . . . . ?
C23 C24 C25 C20 -0.8(2) . . . . ?
O2 C4 O1 C1 -70.05(14) . . . . ?
C7 C4 O1 C1 165.27(11) . . . . ?
C3 C4 O1 C1 41.88(13) . . . . ?
C5 C1 O1 C4 -149.58(11) . . . . ?
C2 C1 O1 C4 -27.09(14) . . . . ?
C11 C10 O3 C13 -4.8(2) . . . . ?
C9 C10 O3 C13 177.21(14) . . . . ?
O5 C17 O4 C14 -77.36(14) . . . . ?
C20 C17 O4 C14 156.94(12) . . . . ?
C16 C17 O4 C14 33.81(14) . . . . ?
C18 C14 O4 C17 -132.07(13) . . . . ?
C15 C14 O4 C17 -13.31(16) . . . . ?
C24 C23 O6 C26 0.5(2) . . . . ?
C22 C23 O6 C26 179.83(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.74(2) 2.17(2) 2.8903(15) 167(2) 2_576
O5 H5 O4 0.77(2) 2.07(2) 2.8412(15) 173(2) 2_667

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.075



