#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:34:43 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249326
loop_
_publ_author_name
'Wang, Weizhou'
'Ji, Baoming'
_publ_section_title
;
 The C--I⋯O halogen bonding in crown ether chemistry
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5309
_journal_page_last               5313
_journal_paper_doi               10.1039/D4CE00853G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C18 H30 F4 I2 O9'
_chemical_formula_weight         720.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.855(5)
_cell_angle_beta                 91.408(5)
_cell_angle_gamma                103.061(5)
_cell_formula_units_Z            2
_cell_length_a                   7.5332(5)
_cell_length_b                   13.1800(8)
_cell_length_c                   14.1357(8)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71.9690
_cell_measurement_theta_min      6.2610
_cell_volume                     1309.59(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9667
_diffrn_reflns_theta_full        72.36
_diffrn_reflns_theta_max         72.36
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.513
_exptl_absorpt_correction_T_max  0.2227
_exptl_absorpt_correction_T_min  0.0939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.659
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00259(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+0.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                4062
_reflns_number_total             5033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00853g2.cif
_cod_data_source_block           C6-I14-W
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249319--7249331.cif.
;
_cod_original_cell_volume        1309.58(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7249326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.64910(6) 0.24094(3) 0.43563(3) 0.04846(13) Uani 1 1 d . . .
I2 I 0.02904(6) 0.79080(3) 0.29157(3) 0.03930(12) Uani 1 1 d . . .
F1 F 0.4719(6) 0.1888(3) 0.6284(3) 0.0533(10) Uani 1 1 d . . .
F2 F 0.6403(6) -0.0056(3) 0.3249(3) 0.0554(11) Uani 1 1 d . . .
F3 F -0.1321(6) 0.7905(3) 0.4993(3) 0.0483(10) Uani 1 1 d . . .
F4 F 0.1538(6) 1.0498(3) 0.3423(3) 0.0488(10) Uani 1 1 d . . .
O1 O 0.5462(7) 0.6478(4) 0.9750(4) 0.0555(13) Uani 1 1 d . . .
O2 O 0.4279(8) 0.8427(4) 1.0289(4) 0.0606(14) Uani 1 1 d . . .
O3 O 0.0949(8) 0.8468(5) 0.9213(4) 0.0684(16) Uani 1 1 d . . .
O4 O 0.0296(8) 0.6801(5) 0.7488(4) 0.0654(15) Uani 1 1 d . . .
O5 O 0.2399(8) 0.5589(4) 0.6276(4) 0.0597(14) Uani 1 1 d . . .
O6 O 0.5081(7) 0.5333(4) 0.7667(4) 0.0527(12) Uani 1 1 d . . .
O7 O 0.5169(16) 0.8041(10) 0.8237(8) 0.168(4) Uani 1 1 d . . .
H1W H 0.4907 0.8155 0.8832 0.251 Uiso 1 1 d R . .
H2W H 0.5147 0.7368 0.8088 0.251 Uiso 1 1 d R . .
O8 O 0.0325(8) 0.6117(4) 0.1193(4) 0.0603(15) Uani 1 1 d . . .
H4W H 0.1031 0.6194 0.0744 0.090 Uiso 1 1 d R . .
H3W H -0.0476 0.5518 0.0985 0.090 Uiso 1 1 d R . .
O9 O 0.1577(7) 0.6112(4) 0.9229(4) 0.0542(13) Uani 1 1 d . . .
H5W H 0.1214 0.6696 0.9401 0.081 Uiso 1 1 d R . .
H6W H 0.2723 0.6193 0.9338 0.081 Uiso 1 1 d R . .
C1 C 0.6439(14) 0.7431(8) 1.0461(7) 0.076(3) Uani 1 1 d . . .
H1A H 0.7264 0.7885 1.0142 0.091 Uiso 1 1 calc R . .
H1B H 0.7161 0.7244 1.0937 0.091 Uiso 1 1 calc R . .
C2 C 0.5132(16) 0.8021(8) 1.0965(6) 0.081(3) Uani 1 1 d . . .
H2A H 0.4214 0.7537 1.1212 0.098 Uiso 1 1 calc R . .
H2B H 0.5767 0.8618 1.1522 0.098 Uiso 1 1 calc R . .
C3 C 0.2965(14) 0.9007(8) 1.0680(7) 0.087(3) Uani 1 1 d . . .
H3A H 0.3540 0.9638 1.1223 0.104 Uiso 1 1 calc R . .
H3B H 0.2008 0.8547 1.0928 0.104 Uiso 1 1 calc R . .
C4 C 0.2160(15) 0.9358(9) 0.9871(9) 0.092(3) Uani 1 1 d . . .
H4A H 0.1517 0.9913 1.0156 0.110 Uiso 1 1 calc R . .
H4B H 0.3133 0.9666 0.9520 0.110 Uiso 1 1 calc R . .
C5 C 0.0632(16) 0.8638(8) 0.8274(7) 0.084(3) Uani 1 1 d . . .
H5A H 0.1785 0.8807 0.7991 0.101 Uiso 1 1 calc R . .
H5B H 0.0068 0.9245 0.8350 0.101 Uiso 1 1 calc R . .
C6 C -0.0571(15) 0.7652(9) 0.7621(7) 0.090(3) Uani 1 1 d . . .
H6A H -0.1714 0.7475 0.7910 0.108 Uiso 1 1 calc R . .
H6B H -0.0844 0.7765 0.6989 0.108 Uiso 1 1 calc R . .
C7 C -0.0470(11) 0.5893(8) 0.6645(6) 0.072(3) Uani 1 1 d . . .
H7A H -0.0509 0.6139 0.6059 0.086 Uiso 1 1 calc R . .
H7B H -0.1711 0.5555 0.6741 0.086 Uiso 1 1 calc R . .
C8 C 0.0673(12) 0.5099(7) 0.6516(6) 0.064(2) Uani 1 1 d . . .
H8A H 0.0805 0.4900 0.7122 0.077 Uiso 1 1 calc R . .
H8B H 0.0108 0.4447 0.5992 0.077 Uiso 1 1 calc R . .
C9 C 0.3608(14) 0.4894(7) 0.6068(6) 0.071(3) Uani 1 1 d . . .
H9A H 0.4713 0.5282 0.5861 0.085 Uiso 1 1 calc R . .
H9B H 0.3045 0.4277 0.5510 0.085 Uiso 1 1 calc R . .
C10 C 0.4148(14) 0.4473(7) 0.6871(7) 0.070(2) Uani 1 1 d . . .
H10A H 0.3066 0.4069 0.7084 0.084 Uiso 1 1 calc R . .
H10B H 0.4929 0.3982 0.6631 0.084 Uiso 1 1 calc R . .
C11 C 0.5612(13) 0.4953(8) 0.8435(7) 0.066(2) Uani 1 1 d . . .
H11A H 0.6364 0.4446 0.8193 0.080 Uiso 1 1 calc R . .
H11B H 0.4534 0.4569 0.8668 0.080 Uiso 1 1 calc R . .
C12 C 0.6618(12) 0.5835(8) 0.9235(6) 0.075(3) Uani 1 1 d . . .
H12A H 0.7199 0.5549 0.9690 0.090 Uiso 1 1 calc R . .
H12B H 0.7572 0.6289 0.8980 0.090 Uiso 1 1 calc R . .
C13 C 0.4888(8) 0.0962(5) 0.5638(4) 0.0340(13) Uani 1 1 d . . .
C14 C 0.5595(8) 0.0973(4) 0.4760(4) 0.0323(12) Uani 1 1 d . . .
C15 C 0.5703(8) -0.0010(5) 0.4122(4) 0.0334(13) Uani 1 1 d . . .
C16 C -0.0667(8) 0.8946(4) 0.4984(4) 0.0318(12) Uani 1 1 d . . .
C17 C 0.0120(7) 0.9155(4) 0.4156(4) 0.0250(11) Uani 1 1 d . . .
C18 C 0.0769(9) 1.0239(5) 0.4208(4) 0.0344(13) Uani 1 1 d . . .
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'
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 C12 113.1(7) . . ?
C3 O2 C2 115.0(7) . . ?
C4 O3 C5 112.6(8) . . ?
C6 O4 C7 113.8(7) . . ?
C8 O5 C9 114.1(7) . . ?
C10 O6 C11 111.0(6) . . ?
H1W O7 H2W 100.7 . . ?
H4W O8 H3W 109.5 . . ?
H5W O9 H6W 114.8 . . ?
O1 C1 C2 108.9(8) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 109.2(7) . . ?
O2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C4 108.5(8) . . ?
O2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C3 110.0(9) . . ?
O3 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O3 C5 C6 108.8(8) . . ?
O3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O4 C6 C5 109.0(8) . . ?
O4 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O4 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C8 109.0(7) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 C7 107.8(7) . . ?
O5 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
O5 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
O5 C9 C10 117.4(7) . . ?
O5 C9 H9A 108.0 . . ?
C10 C9 H9A 108.0 . . ?
O5 C9 H9B 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
O6 C10 C9 110.0(7) . . ?
O6 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O6 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O6 C11 C12 110.7(8) . . ?
O6 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 C11 111.6(7) . . ?
O1 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
F1 C13 C14 120.6(5) . . ?
F1 C13 C15 118.2(5) . 2_656 ?
C14 C13 C15 121.2(5) . 2_656 ?
C13 C14 C15 117.7(5) . . ?
C13 C14 I1 122.5(4) . . ?
C15 C14 I1 119.8(4) . . ?
F2 C15 C13 118.1(5) . 2_656 ?
F2 C15 C14 120.8(6) . . ?
C13 C15 C14 121.1(5) 2_656 . ?
F3 C16 C18 118.9(5) . 2_576 ?
F3 C16 C17 119.5(5) . . ?
C18 C16 C17 121.6(5) 2_576 . ?
C18 C17 C16 115.9(5) . . ?
C18 C17 I2 122.3(4) . . ?
C16 C17 I2 121.8(4) . . ?
F4 C18 C16 118.7(5) . 2_576 ?
F4 C18 C17 118.9(5) . . ?
C16 C18 C17 122.4(5) 2_576 . ?
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 C14 2.097(5) . ?
I2 C17 2.079(5) . ?
F1 C13 1.345(7) . ?
F2 C15 1.346(6) . ?
F3 C16 1.353(6) . ?
F4 C18 1.354(6) . ?
O1 C1 1.409(10) . ?
O1 C12 1.426(10) . ?
O2 C3 1.417(11) . ?
O2 C2 1.421(11) . ?
O3 C4 1.398(13) . ?
O3 C5 1.429(10) . ?
O4 C6 1.394(11) . ?
O4 C7 1.436(10) . ?
O5 C8 1.409(9) . ?
O5 C9 1.413(11) . ?
O6 C10 1.396(10) . ?
O6 C11 1.400(10) . ?
O7 H1W 0.8500 . ?
O7 H2W 0.8501 . ?
O8 H4W 0.8500 . ?
O8 H3W 0.8500 . ?
O9 H5W 0.8500 . ?
O9 H6W 0.8500 . ?
C1 C2 1.470(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.461(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.477(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.478(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.430(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.365(8) . ?
C13 C15 1.369(9) 2_656 ?
C14 C15 1.382(8) . ?
C15 C13 1.369(9) 2_656 ?
C16 C18 1.356(8) 2_576 ?
C16 C17 1.390(7) . ?
C17 C18 1.382(7) . ?
C18 C16 1.356(8) 2_576 ?
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
O7 H1W O2 0.85 2.08 2.927(12) 179.5 .
O7 H2W O6 0.85 2.57 3.422(13) 179.1 .
O8 H4W O9 0.85 2.17 2.953(7) 153.1 1_554
O8 H3W O9 0.85 2.06 2.853(7) 155.9 2_566
O9 H5W O3 0.85 2.47 3.250(8) 152.7 .
O9 H6W O1 0.85 2.05 2.899(7) 174.0 .
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
C12 O1 C1 C2 -178.7(7) . . . . ?
C3 O2 C2 C1 179.4(7) . . . . ?
O1 C1 C2 O2 -68.1(9) . . . . ?
C2 O2 C3 C4 -178.7(8) . . . . ?
C5 O3 C4 C3 -159.6(8) . . . . ?
O2 C3 C4 O3 74.6(10) . . . . ?
C4 O3 C5 C6 177.2(8) . . . . ?
C7 O4 C6 C5 -161.8(7) . . . . ?
O3 C5 C6 O4 -62.0(10) . . . . ?
C6 O4 C7 C8 174.0(7) . . . . ?
C9 O5 C8 C7 -176.1(7) . . . . ?
O4 C7 C8 O5 -65.7(8) . . . . ?
C8 O5 C9 C10 -62.2(10) . . . . ?
C11 O6 C10 C9 -179.8(7) . . . . ?
O5 C9 C10 O6 -61.9(11) . . . . ?
C10 O6 C11 C12 178.1(8) . . . . ?
C1 O1 C12 C11 -172.4(7) . . . . ?
O6 C11 C12 O1 71.5(9) . . . . ?
F1 C13 C14 C15 -178.9(5) . . . . ?
C15 C13 C14 C15 -0.3(10) 2_656 . . . ?
F1 C13 C14 I1 0.7(8) . . . . ?
C15 C13 C14 I1 179.4(4) 2_656 . . . ?
C13 C14 C15 F2 -179.3(5) . . . . ?
I1 C14 C15 F2 1.0(8) . . . . ?
C13 C14 C15 C13 0.3(10) . . . 2_656 ?
I1 C14 C15 C13 -179.4(5) . . . 2_656 ?
F3 C16 C17 C18 -179.5(5) . . . . ?
C18 C16 C17 C18 -0.6(10) 2_576 . . . ?
F3 C16 C17 I2 0.9(8) . . . . ?
C18 C16 C17 I2 179.7(5) 2_576 . . . ?
C16 C17 C18 F4 -179.4(5) . . . . ?
I2 C17 C18 F4 0.2(8) . . . . ?
C16 C17 C18 C16 0.6(10) . . . 2_576 ?
I2 C17 C18 C16 -179.7(5) . . . 2_576 ?
