#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/40/2014026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014026
loop_
_publ_author_name
'Reddy, C. Malla'
'Nangia, Ashwini'
'Jetti, Ram K. R.'
'Boese, Roland'
_publ_section_title
;
 Triphenyl(3,4,5-triiodophenyl)methane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o331
_journal_page_last               o333
_journal_paper_doi               10.1107/S0108270104006146
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C25 H17 I3'
_chemical_formula_moiety         'C25 H17 I3'
_chemical_formula_sum            'C25 H17 I3'
_chemical_formula_weight         698.09
_chemical_melting_point          483
_chemical_name_common            3,4,5-Triiodotetraphenylmethane
_chemical_name_systematic        Triphenyl(3,4,5-triiodophenyl)methane
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.031(6)
_cell_angle_beta                 95.774(6)
_cell_angle_gamma                111.805(6)
_cell_formula_units_Z            4
_cell_length_a                   11.567(4)
_cell_length_b                   12.833(4)
_cell_length_c                   17.572(6)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.171
_cell_measurement_theta_min      2.509
_cell_volume                     2233.1(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27474
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.737
_refine_diff_density_min         -2.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1061P)²+8.9076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                8116
_reflns_number_total             10771
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1609.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2233.0(13)
_cod_database_code               2014026
_cod_database_fobs_code          2014026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I1 0.67441(4) 0.65232(4) 0.87897(3) 0.04441(15) Uani d . 1 . . I
I2 0.81378(5) 0.95854(5) 0.88622(4) 0.04732(15) Uani d . 1 . . I
I3 1.15151(4) 1.08391(4) 0.88198(3) 0.04028(14) Uani d . 1 . . I
C0 1.1517(5) 0.6519(5) 0.8588(4) 0.0245(11) Uani d . 1 . . C
C1 1.0656(6) 0.7194(5) 0.8657(4) 0.0244(11) Uani d . 1 . . C
C2 0.9369(6) 0.6707(5) 0.8691(4) 0.0270(12) Uani d . 1 . . C
H2A 0.8977 0.5911 0.8674 0.032 Uiso d R 1 . . H
C3 0.8666(6) 0.7386(6) 0.8748(4) 0.0292(12) Uani d . 1 . . C
C4 0.9190(6) 0.8575(6) 0.8771(4) 0.0281(12) Uani d . 1 . . C
C5 1.0500(6) 0.9061(5) 0.8755(4) 0.0268(12) Uani d . 1 . . C
C6 1.1191(6) 0.8380(6) 0.8685(4) 0.0274(12) Uani d . 1 . . C
H6A 1.2050 0.8723 0.8656 0.033 Uiso d R 1 . . H
C7 1.1804(6) 0.6215(5) 0.7724(4) 0.0303(13) Uani d . 1 . . C
C8 1.2591(8) 0.5631(7) 0.7548(5) 0.0434(17) Uani d . 1 . . C
H8A 1.2994 0.5476 0.7965 0.052 Uiso d R 1 . . H
C9 1.2793(10) 0.5270(8) 0.6762(5) 0.054(2) Uani d . 1 . . C
H9A 1.3316 0.4857 0.6652 0.065 Uiso d R 1 . . H
C10 1.2253(11) 0.5499(8) 0.6146(6) 0.065(3) Uani d . 1 . . C
H10A 1.2425 0.5279 0.5622 0.078 Uiso d R 1 . . H
C11 1.1445(9) 0.6062(8) 0.6311(5) 0.049(2) Uani d . 1 . . C
H11A 1.1047 0.6207 0.5886 0.059 Uiso d R 1 . . H
C12 1.1204(7) 0.6424(7) 0.7090(4) 0.0405(16) Uani d . 1 . . C
H12A 1.0647 0.6801 0.7188 0.049 Uiso d R 1 . . H
C13 1.0852(6) 0.5254(5) 0.8656(4) 0.0265(12) Uani d . 1 . . C
C14 1.1283(7) 0.4952(6) 0.9287(5) 0.0354(14) Uani d . 1 . . C
H14A 1.1980 0.5549 0.9726 0.043 Uiso d R 1 . . H
C15 1.0706(7) 0.3781(7) 0.9285(5) 0.0388(16) Uani d . 1 . . C
H15A 1.1020 0.3596 0.9716 0.047 Uiso d R 1 . . H
C16 0.9683(8) 0.2907(7) 0.8654(5) 0.0434(18) Uani d . 1 . . C
H16A 0.9299 0.2116 0.8648 0.052 Uiso d R 1 . . H
C17 0.9210(8) 0.3184(6) 0.8023(5) 0.0426(17) Uani d . 1 . . C
H17A 0.8491 0.2587 0.7599 0.051 Uiso d R 1 . . H
C18 0.9803(7) 0.4352(6) 0.8015(5) 0.0366(14) Uani d . 1 . . C
H18A 0.9493 0.4530 0.7578 0.044 Uiso d R 1 . . H
C19 1.2725(6) 0.7357(5) 0.9294(4) 0.0258(11) Uani d . 1 . . C
C20 1.3978(6) 0.7806(6) 0.9202(4) 0.0332(13) Uani d . 1 . . C
H20A 1.4125 0.7575 0.8671 0.040 Uiso d R 1 . . H
C21 1.5015(7) 0.8591(7) 0.9875(5) 0.0422(16) Uani d . 1 . . C
H21A 1.5850 0.8888 0.9796 0.051 Uiso d R 1 . . H
C22 1.4820(7) 0.8937(7) 1.0669(5) 0.0408(16) Uani d . 1 . . C
H22A 1.5518 0.9455 1.1129 0.049 Uiso d R 1 . . H
C23 1.3586(7) 0.8504(6) 1.0765(4) 0.0372(15) Uani d . 1 . . C
H23A 1.3445 0.8732 1.1297 0.045 Uiso d R 1 . . H
C24 1.2552(6) 0.7744(6) 1.0100(4) 0.0319(13) Uani d . 1 . . C
H24A 1.1718 0.7483 1.0184 0.038 Uiso d R 1 . . H
I1A 0.75055(7) 0.70015(6) 0.58410(4) 0.06328(19) Uani d . 1 . . I
I2A 0.98721(6) 1.00433(7) 0.67589(4) 0.06284(19) Uani d . 1 . . I
I3A 0.98113(5) 1.21282(5) 0.57529(3) 0.04652(15) Uani d . 1 . . I
C0A 0.5474(6) 0.8244(5) 0.3487(4) 0.0262(11) Uani d . 1 . . C
C1A 0.6603(6) 0.8738(6) 0.4247(4) 0.0307(13) Uani d . 1 . . C
C2A 0.6681(7) 0.7929(7) 0.4617(4) 0.0355(14) Uani d . 1 . . C
H2AA 0.6077 0.7114 0.4382 0.043 Uiso d R 1 . . H
C3A 0.7619(8) 0.8303(7) 0.5317(5) 0.0402(16) Uani d . 1 . . C
C4A 0.8541(7) 0.9494(7) 0.5683(4) 0.0398(16) Uani d . 1 . . C
C5A 0.8489(6) 1.0303(6) 0.5304(4) 0.0332(14) Uani d . 1 . . C
C6A 0.7511(6) 0.9909(6) 0.4605(4) 0.0308(13) Uani d . 1 . . C
H6AA 0.7478 1.0469 0.4372 0.037 Uiso d R 1 . . H
C7A 0.5774(6) 0.7555(5) 0.2706(4) 0.0287(12) Uani d . 1 . . C
C8A 0.4943(7) 0.7194(6) 0.1931(4) 0.0335(13) Uani d . 1 . . C
H8AA 0.4214 0.7354 0.1899 0.040 Uiso d R 1 . . H
C9A 0.5223(8) 0.6596(6) 0.1217(5) 0.0395(15) Uani d . 1 . . C
H9AA 0.4655 0.6335 0.0706 0.047 Uiso d R 1 . . H
C10A 0.6269(8) 0.6379(6) 0.1232(5) 0.0410(17) Uani d . 1 . . C
H10B 0.6429 0.5974 0.0738 0.049 Uiso d R 1 . . H
C11A 0.7131(7) 0.6764(6) 0.1997(5) 0.0395(16) Uani d . 1 . . C
H11B 0.7884 0.6641 0.2016 0.047 Uiso d R 1 . . H
C12A 0.6852(6) 0.7324(6) 0.2714(4) 0.0326(13) Uani d . 1 . . C
H12B 0.7408 0.7553 0.3223 0.039 Uiso d R 1 . . H
C13A 0.4292(6) 0.7407(6) 0.3683(4) 0.0286(12) Uani d . 1 . . C
C14A 0.3556(6) 0.6212(6) 0.3182(4) 0.0340(14) Uani d . 1 . . C
H14B 0.3734 0.5895 0.2672 0.041 Uiso d R 1 . . H
C15A 0.2550(7) 0.5455(7) 0.3414(5) 0.0398(15) Uani d . 1 . . C
H15B 0.2074 0.4637 0.3068 0.048 Uiso d R 1 . . H
C16A 0.2259(7) 0.5916(7) 0.4154(5) 0.0427(17) Uani d . 1 . . C
H16B 0.1569 0.5420 0.4307 0.051 Uiso d R 1 . . H
C17A 0.2988(7) 0.7109(7) 0.4664(5) 0.0385(15) Uani d . 1 . . C
H17B 0.2802 0.7422 0.5172 0.046 Uiso d R 1 . . H
C18A 0.3994(7) 0.7853(6) 0.4439(4) 0.0342(14) Uani d . 1 . . C
H18B 0.4482 0.8664 0.4796 0.041 Uiso d R 1 . . H
C19A 0.5257(6) 0.9286(6) 0.3320(4) 0.0281(12) Uani d . 1 . . C
C20A 0.4177(6) 0.9508(6) 0.3421(4) 0.0328(13) Uani d . 1 . . C
H20B 0.3552 0.9032 0.3625 0.039 Uiso d R 1 . . H
C21A 0.4006(8) 1.0433(7) 0.3222(5) 0.0449(17) Uani d . 1 . . C
H21B 0.3261 1.0551 0.3282 0.054 Uiso d R 1 . . H
C22A 0.4904(8) 1.1154(7) 0.2948(5) 0.0451(17) Uani d . 1 . . C
H22B 0.4799 1.1786 0.2832 0.054 Uiso d R 1 . . H
C23A 0.5993(8) 1.0943(7) 0.2838(5) 0.0429(16) Uani d . 1 . . C
H23B 0.6613 1.1427 0.2636 0.052 Uiso d R 1 . . H
C24A 0.6161(7) 1.0035(6) 0.3023(4) 0.0352(14) Uani d . 1 . . C
H24B 0.6902 0.9915 0.2950 0.042 Uiso d R 1 . . H
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'
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_publ_flag
C4A I2A I3 166.2(2) y
C5 I3 I2A 90.95(17) y
C19 C0 C1 105.4(5) ?
C19 C0 C7 113.4(5) ?
C1 C0 C7 110.7(5) ?
C19 C0 C13 110.9(5) ?
C1 C0 C13 112.7(5) ?
C7 C0 C13 104.0(5) ?
C6 C1 C2 117.4(5) ?
C6 C1 C0 117.8(5) ?
C2 C1 C0 124.8(5) ?
C3 C2 C1 120.6(5) ?
C3 C2 H2A 119.7 ?
C1 C2 H2A 119.7 ?
C2 C3 C4 122.6(6) ?
C2 C3 I1 116.0(4) ?
C4 C3 I1 121.4(5) ?
C3 C4 C5 116.0(6) ?
C3 C4 I2 122.3(5) ?
C5 C4 I2 121.7(4) ?
C6 C5 C4 121.4(5) ?
C6 C5 I3 115.5(4) ?
C4 C5 I3 123.1(4) ?
C5 C6 C1 122.0(6) ?
C5 C6 H6A 119.0 ?
C1 C6 H6A 119.0 ?
C8 C7 C12 118.6(6) ?
C8 C7 C0 119.3(6) ?
C12 C7 C0 121.9(6) ?
C7 C8 C9 120.7(8) ?
C7 C8 H8A 119.7 ?
C9 C8 H8A 119.6 ?
C10 C9 C8 121.6(9) ?
C10 C9 H9A 119.1 ?
C8 C9 H9A 119.2 ?
C9 C10 C11 118.1(8) ?
C9 C10 H10A 120.9 ?
C11 C10 H10A 120.9 ?
C10 C11 C12 121.8(8) ?
C10 C11 H11A 119.1 ?
C12 C11 H11A 119.1 ?
C11 C12 C7 119.1(8) ?
C11 C12 H12A 120.5 ?
C7 C12 H12A 120.5 ?
C14 C13 C18 118.1(6) ?
C14 C13 C0 124.2(6) ?
C18 C13 C0 117.7(6) ?
C13 C14 C15 121.6(7) ?
C13 C14 H14A 119.2 ?
C15 C14 H14A 119.2 ?
C16 C15 C14 119.8(7) ?
C16 C15 H15A 120.1 ?
C14 C15 H15A 120.1 ?
C15 C16 C17 120.1(7) ?
C15 C16 H16A 120.0 ?
C17 C16 H16A 120.0 ?
C16 C17 C18 120.3(7) ?
C16 C17 H17A 119.9 ?
C18 C17 H17A 119.9 ?
C13 C18 C17 120.2(7) ?
C13 C18 H18A 119.9 ?
C17 C18 H18A 119.9 ?
C20 C19 C24 117.1(6) ?
C20 C19 C0 125.4(5) ?
C24 C19 C0 117.5(5) ?
C21 C20 C19 121.5(6) ?
C21 C20 H20A 119.2 ?
C19 C20 H20A 119.2 ?
C20 C21 C22 120.2(6) ?
C20 C21 H21A 119.9 ?
C22 C21 H21A 119.9 ?
C23 C22 C21 118.6(7) ?
C23 C22 H22A 120.7 ?
C21 C22 H22A 120.7 ?
C22 C23 C24 121.6(7) ?
C22 C23 H23A 119.2 ?
C24 C23 H23A 119.2 ?
C23 C24 C19 121.0(6) ?
C23 C24 H24A 119.5 ?
C19 C24 H24A 119.5 ?
C7A C0A C13A 111.6(5) ?
C7A C0A C1A 110.3(5) ?
C13A C0A C1A 105.7(5) ?
C7A C0A C19A 106.0(5) ?
C13A C0A C19A 111.8(5) ?
C1A C0A C19A 111.6(5) ?
C6A C1A C2A 117.1(6) ?
C6A C1A C0A 125.1(6) ?
C2A C1A C0A 117.7(6) ?
C3A C2A C1A 121.6(7) ?
C3A C2A H2AA 119.2 ?
C1A C2A H2AA 119.2 ?
C2A C3A C4A 121.4(7) ?
C2A C3A I1A 116.5(6) ?
C4A C3A I1A 122.0(5) ?
C3A C4A C5A 117.3(6) ?
C3A C4A I2A 120.4(6) ?
C5A C4A I2A 122.2(6) ?
C6A C5A C4A 120.3(6) ?
C6A C5A I3A 116.7(5) ?
C4A C5A I3A 123.0(5) ?
C1A C6A C5A 122.2(6) ?
C1A C6A H6AA 118.8 ?
C5A C6A H6AA 118.9 ?
C12A C7A C8A 118.0(6) ?
C12A C7A C0A 123.5(6) ?
C8A C7A C0A 118.4(6) ?
C9A C8A C7A 118.9(7) ?
C9A C8A H8AA 120.5 ?
C7A C8A H8AA 120.5 ?
C10A C9A C8A 122.5(7) ?
C10A C9A H9AA 118.8 ?
C8A C9A H9AA 118.7 ?
C9A C10A C11A 119.5(6) ?
C9A C10A H10B 120.3 ?
C11A C10A H10B 120.3 ?
C12A C11A C10A 119.0(7) ?
C12A C11A H11B 120.6 ?
C10A C11A H11B 120.5 ?
C11A C12A C7A 122.0(7) ?
C11A C12A H12B 119.0 ?
C7A C12A H12B 119.0 ?
C14A C13A C18A 117.6(6) ?
C14A C13A C0A 123.5(6) ?
C18A C13A C0A 118.7(6) ?
C13A C14A C15A 121.6(6) ?
C13A C14A H14B 119.2 ?
C15A C14A H14B 119.2 ?
C16A C15A C14A 119.8(7) ?
C16A C15A H15B 120.1 ?
C14A C15A H15B 120.1 ?
C17A C16A C15A 119.3(7) ?
C17A C16A H16B 120.3 ?
C15A C16A H16B 120.3 ?
C16A C17A C18A 120.8(7) ?
C16A C17A H17B 119.6 ?
C18A C17A H17B 119.6 ?
C17A C18A C13A 120.8(6) ?
C17A C18A H18B 119.6 ?
C13A C18A H18B 119.6 ?
C20A C19A C24A 116.8(6) ?
C20A C19A C0A 123.9(6) ?
C24A C19A C0A 119.3(6) ?
C19A C20A C21A 121.2(7) ?
C19A C20A H20B 119.4 ?
C21A C20A H20B 119.4 ?
C22A C21A C20A 120.8(7) ?
C22A C21A H21B 119.6 ?
C20A C21A H21B 119.6 ?
C21A C22A C23A 119.0(7) ?
C21A C22A H22B 120.5 ?
C23A C22A H22B 120.5 ?
C24A C23A C22A 120.6(7) ?
C24A C23A H23B 119.6 ?
C22A C23A H23B 119.7 ?
C23A C24A C19A 121.6(7) ?
C23A C24A H24B 119.2 ?
C19A C24A H24B 119.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C3 . 2.104(6) ?
I2 C4 . 2.066(6) ?
I3 C5 . 2.103(6) ?
C0 C19 . 1.536(9) ?
C0 C1 . 1.535(8) ?
C0 C7 . 1.548(8) ?
C0 C13 . 1.567(8) ?
C1 C6 . 1.396(8) ?
C1 C2 . 1.400(8) ?
C2 C3 . 1.385(9) ?
C2 H2A . 0.9400 ?
C3 C4 . 1.402(9) ?
C4 C5 . 1.416(9) ?
C5 C6 . 1.375(9) ?
C6 H6A . 0.9400 ?
C7 C8 . 1.380(10) ?
C7 C12 . 1.399(11) ?
C8 C9 . 1.388(10) ?
C8 H8A . 0.9400 ?
C9 C10 . 1.357(15) ?
C9 H9A . 0.9400 ?
C10 C11 . 1.381(15) ?
C10 H10A . 0.9400 ?
C11 C12 . 1.396(10) ?
C11 H11A . 0.9400 ?
C12 H12A . 0.9400 ?
C13 C14 . 1.387(10) ?
C13 C18 . 1.398(10) ?
C14 C15 . 1.398(9) ?
C14 H14A . 0.9400 ?
C15 C16 . 1.367(12) ?
C15 H15A . 0.9400 ?
C16 C17 . 1.386(12) ?
C16 H16A . 0.9400 ?
C17 C18 . 1.403(9) ?
C17 H17A . 0.9400 ?
C18 H18A . 0.9400 ?
C19 C20 . 1.394(9) ?
C19 C24 . 1.409(9) ?
C20 C21 . 1.391(11) ?
C20 H20A . 0.9400 ?
C21 C22 . 1.396(11) ?
C21 H21A . 0.9400 ?
C22 C23 . 1.376(11) ?
C22 H22A . 0.9400 ?
C23 C24 . 1.376(10) ?
C23 H23A . 0.9400 ?
C24 H24A . 0.9400 ?
I1A C3A . 2.114(7) ?
I2A C4A . 2.055(7) ?
I3A C5A . 2.097(7) ?
C0A C7A . 1.537(8) ?
C0A C13A . 1.541(8) ?
C0A C1A . 1.550(9) ?
C0A C19A . 1.554(9) ?
C1A C6A . 1.366(9) ?
C1A C2A . 1.409(10) ?
C2A C3A . 1.378(10) ?
C2A H2AA . 0.9400 ?
C3A C4A . 1.389(12) ?
C4A C5A . 1.411(11) ?
C5A C6A . 1.399(9) ?
C6A H6AA . 0.9400 ?
C7A C12A . 1.384(9) ?
C7A C8A . 1.416(9) ?
C8A C9A . 1.392(10) ?
C8A H8AA . 0.9400 ?
C9A C10A . 1.338(11) ?
C9A H9AA . 0.9400 ?
C10A C11A . 1.414(12) ?
C10A H10B . 0.9400 ?
C11A C12A . 1.378(9) ?
C11A H11B . 0.9400 ?
C12A H12B . 0.9400 ?
C13A C14A . 1.376(9) ?
C13A C18A . 1.407(9) ?
C14A C15A . 1.402(10) ?
C14A H14B . 0.9400 ?
C15A C16A . 1.384(11) ?
C15A H15B . 0.9400 ?
C16A C17A . 1.378(11) ?
C16A H16B . 0.9400 ?
C17A C18A . 1.387(10) ?
C17A H17B . 0.9400 ?
C18A H18B . 0.9400 ?
C19A C20A . 1.397(9) ?
C19A C24A . 1.401(9) ?
C20A C21A . 1.410(10) ?
C20A H20B . 0.9400 ?
C21A C22A . 1.352(12) ?
C21A H21B . 0.9400 ?
C22A C23A . 1.402(12) ?
C22A H22B . 0.9400 ?
C23A C24A . 1.376(11) ?
C23A H23B . 0.9400 ?
C24A H24B . 0.9400 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_publ_flag
I2A I3 3.5571(15) . y
C10A I3 3.574(8) 2_776.01 y
C23 I2 3.649(8) 2_777.01 y
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_publ_flag
C2 C1 C0 C7 109.6(7) y
C2 C1 C0 C19 -127.5(7) y
C2 C1 C0 C13 -6.3(9) y
C6 C1 C0 C19 52.8(7) y
C6 C1 C0 C13 174.0(6) y
C6 C1 C0 C7 -70.1(7) y
C2A C1A C0A C7A -80.5(8) y
C2A C1A C0A C19A 162.0(6) y
C2A C1A C0A C13A 40.3(8) y
C6A C1A C0A C19A -15.9(10) y
C6A C1A C0A C13A -137.6(7) y
C6A C1A C0A C7A 101.6(8) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21107580
