#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:05:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057375.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_7057375
loop_
_publ_author_name
'Kobra, Khadijatul'
'O’Donnell, Shaun'
'Ferrari, Andrew'
'McMillen, Colin D.'
'Pennington, William T.'
_publ_section_title
;
 Halogen bonding and triiodide asymmetry in cocrystals of
 triphenylmethylphosphonium triiodide with organoiodines
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10518
_journal_paper_doi               10.1039/C8NJ01373J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C25 H18 F4 I5 P'
_chemical_formula_weight         1059.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.483(3)
_cell_angle_beta                 97.094(4)
_cell_angle_gamma                97.777(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4326(12)
_cell_length_b                   11.7996(12)
_cell_length_c                   12.7273(13)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.74
_cell_volume                     1542.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            70867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.004
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    5.129
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.505
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+0.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6194
_reflns_number_total             6719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01373j2.cif
_cod_data_source_block           d8-1412_a
_cod_depositor_comments
'Adding full bibliography for 7057373--7057377.cif.'
_cod_database_code               7057375
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.428
_shelx_estimated_absorpt_t_max   0.732
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 1.26505(2) 0.78556(2) 1.04563(2) 0.02543(4) Uani 1 1 d . .
I2 I 1.31767(2) 0.75283(2) 1.25793(2) 0.03537(5) Uani 1 1 d . .
I3 I 1.22807(2) 0.81126(2) 0.82308(2) 0.03608(5) Uani 1 1 d . .
I4 I 1.03960(2) 0.51815(2) 0.67217(2) 0.02796(5) Uani 1 1 d . .
I5 I 0.60214(2) -0.02253(2) 0.35360(2) 0.02923(5) Uani 1 1 d . .
P1 P 0.34790(5) 0.25684(6) 0.11171(5) 0.02180(12) Uani 1 1 d . .
F1 F 1.04891(13) 0.22575(14) 0.58118(14) 0.0340(3) Uani 1 1 d . .
F2 F 0.88389(14) 0.01918(13) 0.45248(14) 0.0350(3) Uani 1 1 d . .
F3 F 0.59888(13) 0.26800(15) 0.43165(15) 0.0404(4) Uani 1 1 d . .
F4 F 0.76488(14) 0.47369(14) 0.55494(15) 0.0403(4) Uani 1 1 d . .
C1 C 0.4567(2) 0.3992(2) 0.1915(2) 0.0248(5) Uani 1 1 d . .
C2 C 0.4685(3) 0.4625(2) 0.3108(2) 0.0335(6) Uani 1 1 d . .
H2A H 0.4161 0.4326 0.3509 0.040 Uiso 1 1 calc R U
C3 C 0.5567(3) 0.5692(3) 0.3708(3) 0.0415(7) Uani 1 1 d . .
H3A H 0.5645 0.6125 0.4523 0.050 Uiso 1 1 calc R U
C4 C 0.6329(2) 0.6127(3) 0.3131(3) 0.0421(7) Uani 1 1 d . .
H4A H 0.6940 0.6853 0.3550 0.051 Uiso 1 1 calc R U
C5 C 0.6211(3) 0.5515(3) 0.1946(3) 0.0450(7) Uani 1 1 d . .
H5A H 0.6734 0.5826 0.1550 0.054 Uiso 1 1 calc R U
C6 C 0.5330(2) 0.4445(3) 0.1332(3) 0.0366(6) Uani 1 1 d . .
H6A H 0.5248 0.4023 0.0517 0.044 Uiso 1 1 calc R U
C7 C 0.2345(2) 0.2803(2) 0.0164(2) 0.0237(5) Uani 1 1 d . .
C8 C 0.2134(2) 0.3991(2) 0.0379(2) 0.0314(6) Uani 1 1 d . .
H8A H 0.2610 0.4694 0.1023 0.038 Uiso 1 1 calc R U
C9 C 0.1222(2) 0.4155(3) -0.0349(3) 0.0363(6) Uani 1 1 d . .
H9A H 0.1080 0.4972 -0.0202 0.044 Uiso 1 1 calc R U
C10 C 0.0530(2) 0.3150(3) -0.1275(2) 0.0367(6) Uani 1 1 d . .
H10A H -0.0095 0.3269 -0.1764 0.044 Uiso 1 1 calc R U
C11 C 0.0737(3) 0.1966(3) -0.1500(3) 0.0530(9) Uani 1 1 d . .
H11A H 0.0257 0.1269 -0.2146 0.064 Uiso 1 1 calc R U
C12 C 0.1645(3) 0.1785(3) -0.0787(3) 0.0447(8) Uani 1 1 d . .
H12A H 0.1789 0.0966 -0.0946 0.054 Uiso 1 1 calc R U
C13 C 0.2800(2) 0.2045(2) 0.2089(2) 0.0231(5) Uani 1 1 d . .
C14 C 0.1634(3) 0.2163(3) 0.2235(3) 0.0417(7) Uani 1 1 d . .
H14A H 0.1175 0.2521 0.1815 0.050 Uiso 1 1 calc R U
C15 C 0.1146(3) 0.1753(4) 0.2998(3) 0.0532(9) Uani 1 1 d . .
H15A H 0.0347 0.1830 0.3099 0.064 Uiso 1 1 calc R U
C16 C 0.1802(3) 0.1234(3) 0.3614(3) 0.0408(7) Uani 1 1 d . .
H16A H 0.1456 0.0957 0.4137 0.049 Uiso 1 1 calc R U
C17 C 0.2968(3) 0.1118(3) 0.3470(2) 0.0367(6) Uani 1 1 d . .
H17A H 0.3424 0.0763 0.3895 0.044 Uiso 1 1 calc R U
C18 C 0.3464(2) 0.1518(3) 0.2709(2) 0.0322(6) Uani 1 1 d . .
H18A H 0.4261 0.1433 0.2606 0.039 Uiso 1 1 calc R U
C19 C 0.4232(2) 0.1397(2) 0.0283(2) 0.0322(6) Uani 1 1 d . .
H19A H 0.4854 0.1266 0.0804 0.048 Uiso 1 1 calc R U
H19B H 0.3649 0.0611 -0.0155 0.048 Uiso 1 1 calc R U
H19C H 0.4604 0.1672 -0.0254 0.048 Uiso 1 1 calc R U
C20 C 0.9122(2) 0.3557(2) 0.5713(2) 0.0234(5) Uani 1 1 d . .
C21 C 0.9384(2) 0.2379(2) 0.5432(2) 0.0238(5) Uani 1 1 d . .
C22 C 0.8528(2) 0.1314(2) 0.4773(2) 0.0245(5) Uani 1 1 d . .
C23 C 0.7369(2) 0.1374(2) 0.4385(2) 0.0235(5) Uani 1 1 d . .
C24 C 0.7104(2) 0.2553(2) 0.4662(2) 0.0256(5) Uani 1 1 d . .
C25 C 0.7961(2) 0.3619(2) 0.5304(2) 0.0258(5) 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
I2 I1 I3 175.499(8) . .
I2 I1 I5 50.262(7) . 1_666
I3 I1 I5 127.589(8) . 1_666
I2 I1 I4 132.879(9) . .
I3 I1 I4 47.168(8) . .
I5 I1 I4 158.527(5) 1_666 .
I1 I2 C24 160.88(4) . 2_767
I1 I2 I5 92.418(8) . 1_666
C24 I2 I5 97.63(4) 2_767 1_666
I1 I2 I5 133.893(9) . 2_767
C24 I2 I5 40.88(4) 2_767 2_767
I5 I2 I5 65.196(7) 1_666 2_767
I1 I2 I4 113.396(8) . 2_767
C24 I2 I4 55.36(4) 2_767 2_767
I5 I2 I4 152.983(7) 1_666 2_767
I5 I2 I4 90.022(8) 2_767 2_767
I1 I3 I4 94.547(9) . .
I1 I3 C24 151.74(4) . 2_766
I4 I3 C24 80.41(4) . 2_766
I1 I3 C23 165.87(4) . 2_766
I4 I3 C23 94.25(4) . 2_766
C24 I3 C23 21.85(5) 2_766 2_766
I1 I3 I5 140.158(7) . 2_766
I4 I3 I5 122.230(9) . 2_766
C24 I3 I5 43.34(4) 2_766 2_766
C23 I3 I5 28.37(4) 2_766 2_766
C20 I4 C25 23.05(8) . .
C20 I4 C21 22.58(8) . .
C25 I4 C21 45.63(6) . .
C20 I4 F4 47.82(7) . .
C25 I4 F4 24.77(5) . .
C21 I4 F4 70.40(5) . .
C20 I4 F1 47.14(7) . .
C25 I4 F1 70.19(5) . .
C21 I4 F1 24.56(5) . .
F4 I4 F1 94.96(4) . .
C20 I4 I3 171.90(6) . .
C25 I4 I3 149.34(4) . .
C21 I4 I3 164.61(4) . .
F4 I4 I3 124.65(3) . .
F1 I4 I3 140.26(3) . .
C20 I4 I4 69.33(6) . 2_766
C25 I4 I4 63.32(5) . 2_766
C21 I4 I4 78.46(4) . 2_766
F4 I4 I4 61.63(3) . 2_766
F1 I4 I4 90.02(3) . 2_766
I3 I4 I4 105.046(8) . 2_766
C20 I4 I1 147.29(6) . .
C25 I4 I1 146.39(5) . .
C21 I4 I1 135.82(4) . .
F4 I4 I1 132.66(3) . .
F1 I4 I1 117.27(3) . .
I3 I4 I1 38.286(5) . .
I4 I4 I1 143.270(8) 2_766 .
C23 I5 C24 23.10(8) . .
C23 I5 C22 22.55(8) . .
C24 I5 C22 45.60(6) . .
C23 I5 F3 47.84(7) . .
C24 I5 F3 24.77(5) . .
C22 I5 F3 70.37(5) . .
C23 I5 F2 47.21(7) . .
C24 I5 F2 70.29(5) . .
C22 I5 F2 24.70(5) . .
F3 I5 F2 95.05(4) . .
C23 I5 I2 163.90(7) . 1_444
C24 I5 I2 142.96(5) . 1_444
C22 I5 I2 164.73(4) . 1_444
F3 I5 I2 119.23(3) . 1_444
F2 I5 I2 143.80(3) . 1_444
C23 I5 I3 56.62(6) . 2_766
C24 I5 I3 55.40(5) . 2_766
C22 I5 I3 65.18(4) . 2_766
F3 I5 I3 59.36(3) . 2_766
F2 I5 I3 76.60(3) . 2_766
I2 I5 I3 129.410(8) 1_444 2_766
C23 I5 I5 98.44(7) . 2_656
C24 I5 I5 89.92(5) . 2_656
C22 I5 I5 103.67(5) . 2_656
F3 I5 I5 82.40(3) . 2_656
F2 I5 I5 108.93(3) . 2_656
I2 I5 I5 67.947(7) 1_444 2_656
I3 I5 I5 141.766(8) 2_766 2_656
C7 P1 C19 109.27(12) . .
C7 P1 C13 109.72(11) . .
C19 P1 C13 108.77(12) . .
C7 P1 C1 110.27(11) . .
C19 P1 C1 108.47(12) . .
C13 P1 C1 110.30(12) . .
C21 F1 I4 70.91(12) . .
C22 F2 I5 70.87(12) . .
C24 F3 I5 71.08(12) . .
C25 F4 I4 71.36(12) . .
C6 C1 C2 119.6(2) . .
C6 C1 P1 119.2(2) . .
C2 C1 P1 121.2(2) . .
C3 C2 C1 120.0(3) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C4 C3 C2 120.2(3) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 119.8(3) . .
C5 C6 H6A 120.1 . .
C1 C6 H6A 120.1 . .
C8 C7 C12 119.4(2) . .
C8 C7 P1 120.46(19) . .
C12 C7 P1 120.1(2) . .
C7 C8 C9 119.8(2) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C10 C9 C8 120.5(3) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 120.1(3) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C10 C11 C12 120.2(3) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C11 C12 C7 120.0(3) . .
C11 C12 H12A 120.0 . .
C7 C12 H12A 120.0 . .
C14 C13 C18 119.9(2) . .
C14 C13 P1 121.12(19) . .
C18 C13 P1 119.01(19) . .
C15 C14 C13 119.3(3) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C16 C15 C14 121.0(3) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 119.9(3) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
C17 C18 C13 120.2(2) . .
C17 C18 H18A 119.9 . .
C13 C18 H18A 119.9 . .
P1 C19 H19A 109.5 . .
P1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
P1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 117.1(2) . .
C21 C20 I4 122.04(17) . .
C25 C20 I4 120.88(17) . .
F1 C21 C22 118.8(2) . .
F1 C21 C20 119.9(2) . .
C22 C21 C20 121.3(2) . .
F1 C21 I4 84.53(13) . .
C22 C21 I4 156.70(17) . .
C20 C21 I4 35.38(12) . .
F2 C22 C23 119.8(2) . .
F2 C22 C21 118.6(2) . .
C23 C22 C21 121.6(2) . .
F2 C22 I5 84.43(13) . .
C23 C22 I5 35.49(12) . .
C21 C22 I5 156.64(17) . .
C22 C23 C24 117.2(2) . .
C22 C23 I5 121.96(18) . .
C24 C23 I5 120.68(18) . .
C22 C23 I3 100.77(15) . 2_766
C24 C23 I3 78.11(14) . 2_766
I5 C23 I3 95.01(8) . 2_766
F3 C24 C25 118.3(2) . .
F3 C24 C23 120.3(2) . .
C25 C24 C23 121.4(2) . .
F3 C24 I5 84.14(13) . .
C25 C24 I5 157.30(17) . .
C23 C24 I5 36.22(12) . .
F3 C24 I2 99.99(14) . 2_767
C25 C24 I2 84.80(15) . 2_767
C23 C24 I2 84.79(14) . 2_767
I5 C24 I2 88.15(6) . 2_767
F3 C24 I3 90.10(14) . 2_766
C25 C24 I3 100.73(16) . 2_766
C23 C24 I3 80.04(14) . 2_766
I5 C24 I3 81.26(6) . 2_766
I2 C24 I3 164.58(8) 2_767 2_766
F4 C25 C24 118.7(2) . .
F4 C25 C20 119.9(2) . .
C24 C25 C20 121.4(2) . .
F4 C25 I4 83.87(13) . .
C24 C25 I4 157.43(17) . .
C20 C25 I4 36.07(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 2.8760(3) .
I1 I3 2.9479(4) .
I1 I5 4.7394(5) 1_666
I1 I4 4.7428(5) .
I2 C24 3.601(3) 2_767
I2 I5 3.6478(4) 1_666
I2 I5 4.6336(5) 2_767
I2 I4 5.2190(5) 2_767
I3 I4 3.4891(4) .
I3 C24 3.639(3) 2_766
I3 C23 3.663(2) 2_766
I3 I5 4.3697(4) 2_766
I4 C20 2.084(2) .
I4 C25 3.038(2) .
I4 C21 3.051(2) .
I4 F4 3.1881(16) .
I4 F1 3.2141(15) .
I4 I4 4.2057(5) 2_766
I5 C23 2.084(2) .
I5 C24 3.034(3) .
I5 C22 3.046(3) .
I5 F3 3.1905(16) .
I5 F2 3.2090(16) .
I5 I2 3.6477(4) 1_444
I5 I3 4.3697(4) 2_766
I5 I5 4.5382(5) 2_656
P1 C7 1.787(2) .
P1 C19 1.790(2) .
P1 C13 1.790(2) .
P1 C1 1.794(2) .
F1 C21 1.342(3) .
F2 C22 1.347(3) .
F3 C24 1.344(3) .
F4 C25 1.344(3) .
C1 C6 1.390(4) .
C1 C2 1.391(4) .
C2 C3 1.384(4) .
C2 H2A 0.9500 .
C3 C4 1.374(5) .
C3 H3A 0.9500 .
C4 C5 1.380(5) .
C4 H4A 0.9500 .
C5 C6 1.388(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.383(3) .
C7 C12 1.392(4) .
C8 C9 1.392(4) .
C8 H8A 0.9500 .
C9 C10 1.367(4) .
C9 H9A 0.9500 .
C10 C11 1.375(4) .
C10 H10A 0.9500 .
C11 C12 1.386(4) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.387(4) .
C13 C18 1.394(3) .
C14 C15 1.381(4) .
C14 H14A 0.9500 .
C15 C16 1.378(4) .
C15 H15A 0.9500 .
C16 C17 1.386(4) .
C16 H16A 0.9500 .
C17 C18 1.376(4) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.382(3) .
C20 C25 1.386(3) .
C21 C22 1.378(3) .
C22 C23 1.377(3) .
C23 C24 1.384(3) .
C23 I3 3.663(2) 2_766
C24 C25 1.375(3) .
C24 I2 3.601(3) 2_767
C24 I3 3.639(3) 2_766
