##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Dimethyl 5-amino-2,4,6-triiodoisophthalate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H8 I3 N O4'
_chemical_formula_sum     'C10 H8 I3 N O4'
_chemical_formula_iupac     'C10 H8 I3 N O4'
_chemical_formula_weight     586.87
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.4423(17)
_cell_length_b     10.3545(19)
_cell_length_c     18.365(3)
_cell_angle_alpha     75.158(5)
_cell_angle_beta     80.045(5)
_cell_angle_gamma     89.728(6)
_cell_volume     1527.2(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4796
_cell_measurement_theta_min     3.07
_cell_measurement_theta_max     27.46
_cell_measurement_temperature     93(2)
_exptl_crystal_description     chunk
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     2.553
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1064
_exptl_absorpt_coefficient_mu     6.145
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.1925
_exptl_absorpt_correction_T_max     0.4954
_exptl_special_details
;
;
_diffrn_ambient_temperature     93(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku SPIDER'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10344
_diffrn_reflns_av_R_equivalents     0.0360
_diffrn_reflns_av_sigmaI/netI     0.0635
_diffrn_reflns_theta_min     3.07
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.978
_diffrn_measured_fraction_theta_full     0.978
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     5251
_reflns_number_gt     4488
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0431
_refine_ls_R_factor_gt     0.0351
_refine_ls_wR_factor_gt     0.0637
_refine_ls_wR_factor_ref     0.0674
_refine_ls_goodness_of_fit_ref     0.981
_refine_ls_restrained_S_all     0.981
_refine_ls_number_reflns     5251
_refine_ls_number_parameters     325
_refine_ls_number_restraints     24
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.103
_refine_diff_density_min     -1.193
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID-AUTO (Rigaku, 2004)'
_computing_cell_refinement     'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction     'RAPID-AUTO (Rigaku, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    I I1A 0.38817(5) 0.22093(4) 0.17667(3) 0.01707(12) Uani d . 1 . .
    I I2A -0.17168(6) 0.58657(5) 0.16991(3) 0.02695(14) Uani d . 1 . .
    I I3A -0.09149(5) 0.19121(4) 0.46691(2) 0.01540(11) Uani d . 1 . .
    I I1B 0.64018(5) 0.26656(5) 0.82446(3) 0.02072(12) Uani d . 1 . .
    I I2B 0.38563(5) 0.31590(4) 0.53036(2) 0.01505(11) Uani d . 1 . .
    I I3B 0.08377(6) -0.09395(5) 0.82042(3) 0.02305(13) Uani d . 1 . .
    O O1A 0.3577(5) 0.1765(4) 0.3694(2) 0.0153(11) Uani d . 1 . .
    O O2A 0.1825(5) 0.0114(4) 0.3694(3) 0.0165(11) Uani d . 1 . .
    O O3A 0.2236(5) 0.5535(4) 0.0837(3) 0.0192(11) Uani d . 1 . .
    O O4A 0.1008(5) 0.3729(4) 0.0665(3) 0.0168(11) Uani d . 1 . .
    O O1B 0.2646(5) 0.1247(4) 0.9244(2) 0.0158(11) Uani d . 1 . .
    O O2B 0.3971(5) -0.0629(4) 0.9177(2) 0.0168(11) Uani d . 1 . .
    O O3B 0.7581(5) 0.3230(4) 0.6314(3) 0.0155(11) Uani d . 1 . .
    O O4B 0.5834(5) 0.4882(4) 0.6325(3) 0.0155(11) Uani d . 1 . .
    N N1A -0.2391(6) 0.4225(5) 0.3477(3) 0.0200(14) Uani d . 1 . .
    H H1A -0.2936 0.4861 0.3225 0.024 Uiso calc R 1 . .
    H H1B -0.2724 0.3864 0.3968 0.024 Uiso calc R 1 . .
    N N1B 0.1464(6) 0.0829(5) 0.6453(3) 0.0198(14) Uani d . 1 . .
    H H1C 0.1508 0.1200 0.5961 0.024 Uiso calc R 1 . .
    H H1D 0.0726 0.0197 0.6698 0.024 Uiso calc R 1 . .
    C C1A 0.1312(7) 0.2407(6) 0.3123(4) 0.0084(14) Uani d . 1 . .
    C C2A 0.1852(8) 0.2955(6) 0.2348(4) 0.0126(15) Uani d . 1 . .
    C C3A 0.0967(8) 0.3922(6) 0.1933(4) 0.0130(15) Uani d . 1 . .
    C C4A -0.0451(8) 0.4349(6) 0.2320(4) 0.0134(15) Uani d U 1 . .
    C C5A -0.1032(8) 0.3800(6) 0.3106(4) 0.0140(15) Uani d . 1 . .
    C C6A -0.0100(7) 0.2800(6) 0.3494(4) 0.0097(14) Uani d U 1 . .
    C C7A 0.2236(8) 0.1295(7) 0.3534(4) 0.0150(15) Uani d . 1 . .
    C C8A 0.4678(8) 0.0755(7) 0.3980(4) 0.0258(19) Uani d . 1 . .
    H H8A 0.5618 0.1190 0.4079 0.039 Uiso calc R 1 . .
    H H8B 0.5026 0.0254 0.3599 0.039 Uiso calc R 1 . .
    H H8C 0.4132 0.0141 0.4457 0.039 Uiso calc R 1 . .
    C C9A 0.1392(8) 0.4374(6) 0.1075(4) 0.0138(15) Uani d U 1 . .
    C C10A 0.2670(9) 0.6031(7) 0.0006(4) 0.0276(19) Uani d U 1 . .
    H H10A 0.3284 0.6885 -0.0122 0.041 Uiso calc R 1 . .
    H H10B 0.1689 0.6162 -0.0218 0.041 Uiso calc R 1 . .
    H H10C 0.3327 0.5380 -0.0200 0.041 Uiso calc R 1 . .
    C C1B 0.3607(8) 0.1014(6) 0.8020(4) 0.0139(15) Uani d . 1 . .
    C C2B 0.4819(7) 0.1978(6) 0.7639(4) 0.0129(15) Uani d . 1 . .
    C C3B 0.4876(8) 0.2602(6) 0.6861(4) 0.0140(15) Uani d . 1 . .
    C C4B 0.3739(7) 0.2233(6) 0.6478(4) 0.0128(15) Uani d . 1 . .
    C C5B 0.2547(8) 0.1237(6) 0.6838(4) 0.0160(16) Uani d . 1 . .
    C C6B 0.2527(7) 0.0631(6) 0.7624(4) 0.0138(15) Uani d . 1 . .
    C C7B 0.3465(7) 0.0435(6) 0.8873(4) 0.0124(15) Uani d . 1 . .
    C C8B 0.2448(9) 0.0829(7) 1.0074(4) 0.0273(19) Uani d . 1 . .
    H H8D 0.1836 0.1490 1.0292 0.041 Uiso calc R 1 . .
    H H8E 0.3509 0.0758 1.0226 0.041 Uiso calc R 1 . .
    H H8F 0.1867 -0.0042 1.0264 0.041 Uiso calc R 1 . .
    C C9B 0.6117(8) 0.3721(6) 0.6468(4) 0.0133(15) Uani d . 1 . .
    C C10B 0.8891(8) 0.4222(7) 0.6051(4) 0.0260(18) Uani d . 1 . .
    H H10D 0.9907 0.3782 0.5952 0.039 Uiso calc R 1 . .
    H H10E 0.8941 0.4700 0.6444 0.039 Uiso calc R 1 . .
    H H10F 0.8715 0.4859 0.5578 0.039 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    I1A C2A . 2.110(6) ?
    I2A C4A . 2.096(6) ?
    I3A C6A . 2.110(6) ?
    I1B C2B . 2.111(6) ?
    I2B C4B . 2.109(6) ?
    I3B C6B . 2.103(6) ?
    O1A C7A . 1.341(7) ?
    O1A C8A . 1.453(7) ?
    O2A C7A . 1.220(7) ?
    O3A C9A . 1.333(7) ?
    O3A C10A . 1.461(8) ?
    O4A C9A . 1.209(7) ?
    O1B C7B . 1.332(7) ?
    O1B C8B . 1.455(7) ?
    O2B C7B . 1.213(7) ?
    O3B C9B . 1.346(7) ?
    O3B C10B . 1.444(7) ?
    O4B C9B . 1.195(7) ?
    N1A C5A . 1.360(8) ?
    N1A H1A . 0.8800 ?
    N1A H1B . 0.8800 ?
    N1B C5B . 1.377(8) ?
    N1B H1C . 0.8800 ?
    N1B H1D . 0.8800 ?
    C1A C2A . 1.384(8) ?
    C1A C6A . 1.381(8) ?
    C1A C7A . 1.502(8) ?
    C2A C3A . 1.394(8) ?
    C3A C4A . 1.412(9) ?
    C3A C9A . 1.504(9) ?
    C4A C5A . 1.410(9) ?
    C5A C6A . 1.416(8) ?
    C8A H8A . 0.9800 ?
    C8A H8B . 0.9800 ?
    C8A H8C . 0.9800 ?
    C10A H10A . 0.9800 ?
    C10A H10B . 0.9800 ?
    C10A H10C . 0.9800 ?
    C1B C6B . 1.377(9) ?
    C1B C2B . 1.392(8) ?
    C1B C7B . 1.511(9) ?
    C2B C3B . 1.402(9) ?
    C3B C4B . 1.392(8) ?
    C3B C9B . 1.510(8) ?
    C4B C5B . 1.395(9) ?
    C5B C6B . 1.417(9) ?
    C8B H8D . 0.9800 ?
    C8B H8E . 0.9800 ?
    C8B H8F . 0.9800 ?
    C10B H10D . 0.9800 ?
    C10B H10E . 0.9800 ?
    C10B H10F . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C7A O1A C8A . . 115.3(5) ?
    C9A O3A C10A . . 114.4(5) ?
    C7B O1B C8B . . 115.8(5) ?
    C9B O3B C10B . . 114.8(5) ?
    C5A N1A H1A . . 120.0 ?
    C5A N1A H1B . . 120.0 ?
    H1A N1A H1B . . 120.0 ?
    C5B N1B H1C . . 120.0 ?
    C5B N1B H1D . . 120.0 ?
    H1C N1B H1D . . 120.0 ?
    C2A C1A C6A . . 121.1(6) ?
    C2A C1A C7A . . 118.0(5) ?
    C6A C1A C7A . . 120.8(6) ?
    C1A C2A C3A . . 119.8(6) ?
    C1A C2A I1A . . 120.6(4) ?
    C3A C2A I1A . . 119.3(5) ?
    C2A C3A C4A . . 118.9(6) ?
    C2A C3A C9A . . 120.5(6) ?
    C4A C3A C9A . . 120.2(5) ?
    C3A C4A C5A . . 122.3(5) ?
    C3A C4A I2A . . 118.5(5) ?
    C5A C4A I2A . . 119.2(5) ?
    N1A C5A C4A . . 122.0(6) ?
    N1A C5A C6A . . 121.8(6) ?
    C4A C5A C6A . . 116.2(6) ?
    C1A C6A C5A . . 121.6(6) ?
    C1A C6A I3A . . 120.1(4) ?
    C5A C6A I3A . . 118.3(4) ?
    O2A C7A O1A . . 124.4(6) ?
    O2A C7A C1A . . 124.1(6) ?
    O1A C7A C1A . . 111.4(5) ?
    O1A C8A H8A . . 109.5 ?
    O1A C8A H8B . . 109.5 ?
    H8A C8A H8B . . 109.5 ?
    O1A C8A H8C . . 109.5 ?
    H8A C8A H8C . . 109.5 ?
    H8B C8A H8C . . 109.5 ?
    O4A C9A O3A . . 125.5(6) ?
    O4A C9A C3A . . 122.5(6) ?
    O3A C9A C3A . . 112.0(6) ?
    O3A C10A H10A . . 109.5 ?
    O3A C10A H10B . . 109.5 ?
    H10A C10A H10B . . 109.5 ?
    O3A C10A H10C . . 109.5 ?
    H10A C10A H10C . . 109.5 ?
    H10B C10A H10C . . 109.5 ?
    C6B C1B C2B . . 120.1(6) ?
    C6B C1B C7B . . 120.9(6) ?
    C2B C1B C7B . . 119.0(6) ?
    C3B C2B C1B . . 119.3(6) ?
    C3B C2B I1B . . 119.5(5) ?
    C1B C2B I1B . . 120.8(5) ?
    C2B C3B C4B . . 119.6(6) ?
    C2B C3B C9B . . 119.0(6) ?
    C4B C3B C9B . . 121.3(6) ?
    C3B C4B C5B . . 122.3(6) ?
    C3B C4B I2B . . 119.3(5) ?
    C5B C4B I2B . . 118.4(5) ?
    N1B C5B C4B . . 122.4(6) ?
    N1B C5B C6B . . 121.1(6) ?
    C4B C5B C6B . . 116.5(6) ?
    C1B C6B C5B . . 122.1(6) ?
    C1B C6B I3B . . 118.6(5) ?
    C5B C6B I3B . . 119.2(5) ?
    O2B C7B O1B . . 124.9(6) ?
    O2B C7B C1B . . 125.3(6) ?
    O1B C7B C1B . . 109.7(5) ?
    O1B C8B H8D . . 109.5 ?
    O1B C8B H8E . . 109.5 ?
    H8D C8B H8E . . 109.5 ?
    O1B C8B H8F . . 109.5 ?
    H8D C8B H8F . . 109.5 ?
    H8E C8B H8F . . 109.5 ?
    O4B C9B O3B . . 125.0(6) ?
    O4B C9B C3B . . 124.3(6) ?
    O3B C9B C3B . . 110.7(5) ?
    O3B C10B H10D . . 109.5 ?
    O3B C10B H10E . . 109.5 ?
    H10D C10B H10E . . 109.5 ?
    O3B C10B H10F . . 109.5 ?
    H10D C10B H10F . . 109.5 ?
    H10E C10B H10F . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A C1A C2A C3A . . . . 0.2(9) ?
    C7A C1A C2A C3A . . . . 175.5(6) ?
    C6A C1A C2A I1A . . . . -173.9(5) ?
    C7A C1A C2A I1A . . . . 1.4(8) ?
    C1A C2A C3A C4A . . . . 1.6(9) ?
    I1A C2A C3A C4A . . . . 175.7(5) ?
    C1A C2A C3A C9A . . . . -170.6(6) ?
    I1A C2A C3A C9A . . . . 3.6(8) ?
    C2A C3A C4A C5A . . . . -2.0(10) ?
    C9A C3A C4A C5A . . . . 170.1(6) ?
    C2A C3A C4A I2A . . . . 177.3(4) ?
    C9A C3A C4A I2A . . . . -10.5(8) ?
    C3A C4A C5A N1A . . . . 179.3(6) ?
    I2A C4A C5A N1A . . . . 0.0(9) ?
    C3A C4A C5A C6A . . . . 0.7(9) ?
    I2A C4A C5A C6A . . . . -178.7(4) ?
    C2A C1A C6A C5A . . . . -1.6(10) ?
    C7A C1A C6A C5A . . . . -176.7(6) ?
    C2A C1A C6A I3A . . . . 178.6(5) ?
    C7A C1A C6A I3A . . . . 3.5(8) ?
    N1A C5A C6A C1A . . . . -177.5(6) ?
    C4A C5A C6A C1A . . . . 1.1(9) ?
    N1A C5A C6A I3A . . . . 2.3(8) ?
    C4A C5A C6A I3A . . . . -179.1(5) ?
    C8A O1A C7A O2A . . . . 8.7(9) ?
    C8A O1A C7A C1A . . . . -170.6(5) ?
    C2A C1A C7A O2A . . . . -100.9(8) ?
    C6A C1A C7A O2A . . . . 74.4(9) ?
    C2A C1A C7A O1A . . . . 78.4(7) ?
    C6A C1A C7A O1A . . . . -106.3(7) ?
    C10A O3A C9A O4A . . . . 1.3(9) ?
    C10A O3A C9A C3A . . . . -179.4(5) ?
    C2A C3A C9A O4A . . . . 79.0(8) ?
    C4A C3A C9A O4A . . . . -93.0(8) ?
    C2A C3A C9A O3A . . . . -100.4(7) ?
    C4A C3A C9A O3A . . . . 87.6(7) ?
    C6B C1B C2B C3B . . . . 3.2(10) ?
    C7B C1B C2B C3B . . . . -174.7(6) ?
    C6B C1B C2B I1B . . . . 176.3(5) ?
    C7B C1B C2B I1B . . . . -1.6(8) ?
    C1B C2B C3B C4B . . . . -1.0(10) ?
    I1B C2B C3B C4B . . . . -174.2(5) ?
    C1B C2B C3B C9B . . . . 175.4(6) ?
    I1B C2B C3B C9B . . . . 2.3(8) ?
    C2B C3B C4B C5B . . . . -1.2(10) ?
    C9B C3B C4B C5B . . . . -177.6(6) ?
    C2B C3B C4B I2B . . . . -179.2(5) ?
    C9B C3B C4B I2B . . . . 4.5(9) ?
    C3B C4B C5B N1B . . . . -177.1(6) ?
    I2B C4B C5B N1B . . . . 0.8(9) ?
    C3B C4B C5B C6B . . . . 1.3(10) ?
    I2B C4B C5B C6B . . . . 179.2(4) ?
    C2B C1B C6B C5B . . . . -3.3(10) ?
    C7B C1B C6B C5B . . . . 174.6(6) ?
    C2B C1B C6B I3B . . . . 175.1(5) ?
    C7B C1B C6B I3B . . . . -7.1(8) ?
    N1B C5B C6B C1B . . . . 179.4(6) ?
    C4B C5B C6B C1B . . . . 1.0(10) ?
    N1B C5B C6B I3B . . . . 1.1(9) ?
    C4B C5B C6B I3B . . . . -177.3(5) ?
    C8B O1B C7B O2B . . . . 3.7(9) ?
    C8B O1B C7B C1B . . . . -178.6(5) ?
    C6B C1B C7B O2B . . . . 82.7(9) ?
    C2B C1B C7B O2B . . . . -99.4(8) ?
    C6B C1B C7B O1B . . . . -95.0(7) ?
    C2B C1B C7B O1B . . . . 82.9(7) ?
    C10B O3B C9B O4B . . . . 8.4(9) ?
    C10B O3B C9B C3B . . . . -170.5(5) ?
    C2B C3B C9B O4B . . . . -102.1(8) ?
    C4B C3B C9B O4B . . . . 74.3(9) ?
    C2B C3B C9B O3B . . . . 76.8(8) ?
    C4B C3B C9B O3B . . . . -106.8(7) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1A H1A I2A . 0.88 2.74 3.224(5) 116 yes
    N1A H1A O4B 2_566 0.88 2.48 3.036(7) 122 yes
    N1A H1B I3A . 0.88 2.72 3.211(5) 117 yes
    N1B H1C I2B . 0.88 2.73 3.212(5) 116 yes
    N1B H1D I3B . 0.88 2.73 3.222(5) 116 yes
    N1B H1D O2A 2_556 0.88 2.43 3.026(7) 125 yes
    C8B H8E O2B 2_657 0.98 2.54 3.516(9) 171 yes
    C10A H10A O2B 1_564 0.98 2.58 3.499(9) 155 yes
    C10A H10B O4A 2_565 0.98 2.54 3.519(9) 173 yes
data_global
_journal_date_recd_electronic     2009-12-30
_journal_date_accepted     2010-01-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      2
_journal_page_first     o360
_journal_page_last     o360
_journal_paper_category     QO
_journal_coeditor_code     PV2251
_publ_contact_author_name     'Zou, Pei'
_publ_contact_author_address
;
Jiangsu Institute of Nuclear Medicine
Wuxi 214063
People's Republic of China
;
_publ_contact_author_email     'zou-pei@163.com'
_publ_contact_author_fax     '086 0510 85513113'
_publ_contact_author_phone     '086 0510 85508875'
_publ_section_title
;
Dimethyl 5-amino-2,4,6-triiodoisophthalate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zou, Pei' .
;
Jiangsu Institute of Nuclear Medicine
Wuxi 214063
People's Republic of China
;
    'Luo, Shi-Neng' .
;
Jiangsu Institute of Nuclear Medicine
Wuxi 214063
People's Republic of China
;
    'Xie, Min-Hao' .
;
Jiangsu Institute of Nuclear Medicine
Wuxi 214063
People's Republic of China
;
    'Liu, Ya-Ling' .
;
Jiangsu Institute of Nuclear Medicine
Wuxi 214063
People's Republic of China
;
    'Wu, Jun' .
;
Jiangsu Institute of Nuclear Medicine
Wuxi 214063
People's Republic of China
;
