##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Tris(1,9-diethyladeninium) triiodide diiodide
;
_chemical_name_common     ?
_chemical_formula_moiety     '3C9 H14 N5 + , I3 - , 2I -'
_chemical_formula_sum     'C27 H42 I5 N15'
_chemical_formula_iupac     '3C9 H14 N5 + , I3 - , 2I -'
_chemical_formula_weight     1211.26
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     12.3570(9)
_cell_length_b     10.3185(7)
_cell_length_c     31.305(2)
_cell_angle_alpha     90.00
_cell_angle_beta     93.8760(10)
_cell_angle_gamma     90.00
_cell_volume     3982.4(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5476
_cell_measurement_theta_min     2.41
_cell_measurement_theta_max     27.16
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'red'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     2.020
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2296
_exptl_absorpt_coefficient_mu     3.945
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.4387
_exptl_absorpt_correction_T_max     0.5370
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Brruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     31380
_diffrn_reflns_av_R_equivalents     0.0313
_diffrn_reflns_av_sigmaI/netI     0.0312
_diffrn_reflns_theta_min     1.30
_diffrn_reflns_theta_max     27.52
_diffrn_reflns_theta_full     27.52
_diffrn_measured_fraction_theta_max     0.964
_diffrn_measured_fraction_theta_full     0.964
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -39
_diffrn_reflns_limit_l_max     39
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 > 2sigma(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     8826
_reflns_number_gt     7819
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0350
_refine_ls_R_factor_gt     0.0288
_refine_ls_wR_factor_gt     0.0593
_refine_ls_wR_factor_ref     0.0615
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     8826
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0218P)²+5.0719P] 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     0.022
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.952
_refine_diff_density_min     -0.591
_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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1993)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'CAMERON (Watkin et al.,  1996)'
_computing_publication_material     'CRYSTALS (Betteridge et al.,  2003)'
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
    N N1A 0.4065(2) 0.6966(2) 0.84301(8) 0.0173(5) Uani d . 1 . .
    C C2A 0.4862(3) 0.7811(3) 0.83158(10) 0.0221(7) Uani d . 1 . .
    H H2A 0.5191 0.8341 0.8536 0.026 Uiso calc R 1 . .
    N N3A 0.5203(2) 0.7949(3) 0.79351(8) 0.0206(6) Uani d . 1 . .
    C C4A 0.4671(2) 0.7171(3) 0.76460(10) 0.0159(6) Uani d . 1 . .
    C C5A 0.3841(2) 0.6319(3) 0.77174(10) 0.0139(6) Uani d . 1 . .
    C C6A 0.3513(2) 0.6187(3) 0.81361(10) 0.0153(6) Uani d . 1 . .
    N N6A 0.2759(2) 0.5377(2) 0.82461(8) 0.0165(5) Uani d . 1 . .
    H H6A1 0.2598 0.5325 0.8515 0.020 Uiso calc R 1 . .
    H H6A2 0.2416 0.4887 0.8051 0.020 Uiso calc R 1 . .
    N N7A 0.3484(2) 0.5706(2) 0.73440(8) 0.0154(5) Uani d . 1 . .
    C C8A 0.4107(2) 0.6188(3) 0.70597(10) 0.0171(6) Uani d . 1 . .
    H H8A 0.4051 0.5943 0.6767 0.021 Uiso calc R 1 . .
    N N9A 0.4843(2) 0.7076(2) 0.72242(8) 0.0149(5) Uani d . 1 . .
    C C13A 0.3869(3) 0.6904(3) 0.88911(10) 0.0217(7) Uani d . 1 . .
    H H13A 0.3091 0.6730 0.8923 0.026 Uiso calc R 1 . .
    H H14A 0.4049 0.7750 0.9026 0.026 Uiso calc R 1 . .
    C C15A 0.4543(3) 0.5855(4) 0.91158(11) 0.0295(8) Uani d . 1 . .
    H H15A 0.4397 0.5836 0.9419 0.044 Uiso calc R 1 . .
    H H16A 0.5314 0.6033 0.9088 0.044 Uiso calc R 1 . .
    H H17A 0.4356 0.5014 0.8985 0.044 Uiso calc R 1 . .
    C C20A 0.5663(3) 0.7826(3) 0.70081(10) 0.0196(7) Uani d . 1 . .
    H H20A 0.6379 0.7716 0.7166 0.024 Uiso calc R 1 . .
    H H21A 0.5472 0.8757 0.7014 0.024 Uiso calc R 1 . .
    C C22A 0.5740(3) 0.7402(3) 0.65525(11) 0.0266(8) Uani d . 1 . .
    H H22A 0.6292 0.7921 0.6420 0.040 Uiso calc R 1 . .
    H H23A 0.5037 0.7525 0.6394 0.040 Uiso calc R 1 . .
    H H24A 0.5943 0.6484 0.6546 0.040 Uiso calc R 1 . .
    N N1B 0.3080(2) 0.4613(2) 0.46298(8) 0.0151(5) Uani d . 1 . .
    C C2B 0.3821(2) 0.5604(3) 0.46873(10) 0.0170(6) Uani d . 1 . .
    H H2B 0.4530 0.5448 0.4598 0.020 Uiso calc R 1 . .
    N N3B 0.36430(19) 0.6728(2) 0.48513(8) 0.0168(5) Uani d . 1 . .
    C C4B 0.2623(2) 0.6849(3) 0.49724(9) 0.0160(6) Uani d . 1 . .
    C C5B 0.1805(2) 0.5946(3) 0.49265(9) 0.0151(6) Uani d . 1 . .
    C C6B 0.2033(2) 0.4743(3) 0.47443(10) 0.0159(6) Uani d . 1 . .
    N N6B 0.1323(2) 0.3795(2) 0.46865(8) 0.0192(6) Uani d . 1 . .
    H H6B1 0.1517 0.3058 0.4572 0.023 Uiso calc R 1 . .
    H H6B2 0.0656 0.3898 0.4762 0.023 Uiso calc R 1 . .
    N N7B 0.0880(2) 0.6400(3) 0.50999(8) 0.0183(6) Uani d . 1 . .
    C C8B 0.1160(2) 0.7559(3) 0.52410(10) 0.0195(7) Uani d . 1 . .
    H H8B 0.0679 0.8118 0.5377 0.023 Uiso calc R 1 . .
    N N9B 0.2204(2) 0.7885(2) 0.51742(8) 0.0185(6) Uani d . 1 . .
    C C13B 0.3462(3) 0.3371(3) 0.44561(10) 0.0200(7) Uani d . 1 . .
    H H13B 0.4123 0.3530 0.4302 0.024 Uiso calc R 1 . .
    H H14B 0.2898 0.3020 0.4248 0.024 Uiso calc R 1 . .
    C C15B 0.3712(3) 0.2383(3) 0.48069(11) 0.0248(7) Uani d . 1 . .
    H H15B 0.3963 0.1577 0.4681 0.037 Uiso calc R 1 . .
    H H16B 0.3054 0.2211 0.4956 0.037 Uiso calc R 1 . .
    H H17B 0.4279 0.2722 0.5011 0.037 Uiso calc R 1 . .
    C C20B 0.2806(3) 0.9070(3) 0.53013(12) 0.0266(8) Uani d . 1 . .
    H H20B 0.3098 0.9463 0.5045 0.032 Uiso calc R 1 . .
    H H21B 0.3427 0.8837 0.5503 0.032 Uiso calc R 1 . .
    C C22B 0.2115(3) 1.0050(3) 0.55094(11) 0.0275(8) Uani d . 1 . .
    H H22B 0.2552 1.0818 0.5587 0.041 Uiso calc R 1 . .
    H H23B 0.1837 0.9674 0.5768 0.041 Uiso calc R 1 . .
    H H24B 0.1506 1.0298 0.5309 0.041 Uiso calc R 1 . .
    N N1C 0.0798(2) 0.2378(2) 0.66445(8) 0.0179(6) Uani d . 1 . .
    C C2C -0.0083(3) 0.1661(3) 0.67542(11) 0.0244(7) Uani d . 1 . .
    H H2C -0.0465 0.1194 0.6530 0.029 Uiso calc R 1 . .
    N N3C -0.0442(2) 0.1561(3) 0.71316(9) 0.0248(6) Uani d . 1 . .
    C C4C 0.0159(2) 0.2254(3) 0.74275(10) 0.0182(7) Uani d . 1 . .
    C C5C 0.1046(2) 0.3011(3) 0.73582(10) 0.0145(6) Uani d . 1 . .
    C C6C 0.1399(2) 0.3098(3) 0.69439(10) 0.0160(6) Uani d . 1 . .
    N N6C 0.22291(19) 0.3800(2) 0.68407(8) 0.0168(5) Uani d . 1 . .
    H H6C1 0.2412 0.3818 0.6574 0.020 Uiso calc R 1 . .
    H H6C2 0.2602 0.4253 0.7038 0.020 Uiso calc R 1 . .
    N N7C 0.1468(2) 0.3541(2) 0.77378(8) 0.0174(5) Uani d . 1 . .
    C C8C 0.0829(2) 0.3099(3) 0.80245(11) 0.0199(7) Uani d . 1 . .
    H H8C 0.0922 0.3305 0.8320 0.024 Uiso calc R 1 . .
    N N9C 0.0016(2) 0.2314(3) 0.78555(8) 0.0192(6) Uani d . 1 . .
    C C13C 0.1081(3) 0.2329(3) 0.61925(10) 0.0246(7) Uani d . 1 . .
    H H13C 0.0848 0.1484 0.6068 0.029 Uiso calc R 1 . .
    H H14C 0.1879 0.2387 0.6183 0.029 Uiso calc R 1 . .
    C C15C 0.0560(3) 0.3407(4) 0.59232(11) 0.0323(9) Uani d . 1 . .
    H H15C 0.0773 0.3330 0.5628 0.048 Uiso calc R 1 . .
    H H16C 0.0800 0.4247 0.6041 0.048 Uiso calc R 1 . .
    H H17C -0.0231 0.3343 0.5926 0.048 Uiso calc R 1 . .
    C C20C -0.0820(3) 0.1618(4) 0.80749(11) 0.0326(9) Uani d . 1 . .
    H H20C -0.0666 0.0677 0.8066 0.039 Uiso calc R 1 . .
    H H21C -0.1533 0.1767 0.7919 0.039 Uiso calc R 1 . .
    C C22C -0.0883(3) 0.2026(4) 0.85325(12) 0.0306(8) Uani d . 1 . .
    H H22C -0.1452 0.1528 0.8662 0.046 Uiso calc R 1 . .
    H H23C -0.1056 0.2952 0.8544 0.046 Uiso calc R 1 . .
    H H24C -0.0185 0.1865 0.8691 0.046 Uiso calc R 1 . .
    I I43 0.248646(17) 0.97569(2) 0.760819(8) 0.02560(6) Uani d . 1 . .
    I I44 0.18962(2) 0.96314(2) 0.849434(8) 0.03517(7) Uani d . 1 . .
    I I45 0.31148(2) 0.98887(2) 0.673068(8) 0.03473(7) Uani d . 1 . .
    I I46 0.652104(17) 0.98231(2) 0.912337(7) 0.02143(6) Uani d . 1 . .
    I I47 0.134898(17) 0.45351(2) 0.921727(7) 0.01976(5) Uani d . 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C6A . 1.369(4) no
    N1A C13A . 1.481(4) no
    C2A N1A . 1.380(4) no
    C2A H2A . 0.9500 no
    N3A C2A . 1.299(4) no
    C4A N3A . 1.347(4) no
    C4A N9A . 1.355(4) no
    C5A N7A . 1.376(4) no
    C5A C4A . 1.380(4) no
    C5A C6A . 1.405(4) no
    C6A N6A . 1.314(4) no
    N6A H6A1 . 0.8800 no
    N6A H6A2 . 0.8800 no
    C8A N7A . 1.313(4) no
    C8A H8A . 0.9500 no
    N9A C8A . 1.367(4) no
    N9A C20A . 1.475(4) no
    C13A C15A . 1.510(5) no
    C13A h13a . 0.9900 no
    C13A H14A . 0.9900 no
    C15A H15A . 0.9800 no
    C15A H16A . 0.9800 no
    C15A H17A . 0.9800 no
    C20A C22A . 1.501(4) no
    C20A H20A . 0.9900 no
    C20A H21A . 0.9900 no
    C22A H22A . 0.9800 no
    C22A H23A . 0.9800 no
    C22A H24A . 0.9800 no
    N1B C6B . 1.373(4) no
    N1B C13B . 1.481(4) no
    C2B N1B . 1.376(4) no
    N3B C2B . 1.293(4) no
    C4B N3B . 1.346(4) no
    C4B N9B . 1.362(4) no
    C5B C4B . 1.376(4) no
    C5B N7B . 1.380(4) no
    C5B C6B . 1.402(4) no
    C6B N6B . 1.318(4) no
    N6B H6B1 . 0.8800 no
    N6B H6B2 . 0.8800 no
    C8B N7B . 1.313(4) no
    C8B H8B . 0.9500 no
    N9B C8B . 1.363(4) no
    N9B C20B . 1.472(4) no
    C13B C15B . 1.515(5) no
    C13B H13B . 0.9900 no
    C13B H14B . 0.9900 no
    C15B H15B . 0.9800 no
    C15B H16B . 0.9800 no
    C15B H17B . 0.9800 no
    C20B C22B . 1.500(5) no
    C20B H20B . 0.9900 no
    C20B H21B . 0.9900 no
    C22B H22B . 0.9800 no
    C22B H23B . 0.9800 no
    C22B H24B . 0.9800 no
    N1C C6C . 1.374(4) no
    N1C C13C . 1.481(4) no
    C2C N1C . 1.379(4) no
    C2C H2C . 0.9500 no
    N3C C2C . 1.294(4) no
    C4C N3C . 1.352(4) no
    C4C N9C . 1.364(4) no
    C5C C4C . 1.376(4) no
    C5C N7C . 1.378(4) no
    C5C C6C . 1.399(4) no
    C6C N6C . 1.314(4) no
    N6C H6C1 . 0.8800 no
    N6C H6C2 . 0.8800 no
    C8C N7C . 1.317(4) no
    C8C H8C . 0.9500 no
    N9C C8C . 1.368(4) no
    N9C C20C . 1.467(4) no
    C13C C15C . 1.513(5) no
    C13C H13C . 0.9900 no
    C13C H14C . 0.9900 no
    C15C H15C . 0.9800 no
    C15C H16C . 0.9800 no
    C15C H17C . 0.9800 no
    C20C C22C . 1.500(5) no
    C20C H20C . 0.9900 no
    C20C H21C . 0.9900 no
    C22C H22C . 0.9800 no
    C22C H23C . 0.9800 no
    C22C H24C . 0.9800 no
    i43 i45 . 2.9079(4) no
    i43 i44 . 2.9186(4) no
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
    N1A C2A H2A . . 117.0 no
    N1A C6A C5A . . 114.0(3) no
    N1A C13A C15A . . 111.3(3) no
    N1A C13A H13a . . 109.4 no
    N1A C13A H14A . . 109.4 no
    C2A N3A C4A . . 112.1(3) no
    C2A N1A C13A . . 116.6(2) no
    N3A C2A N1A . . 126.1(3) no
    N3A C2A H2A . . 117.0 no
    N3A C4A N9A . . 126.6(3) no
    N3A C4A C5A . . 127.2(3) no
    C4A C5A C6A . . 118.6(3) no
    C4A N9A C8A . . 105.8(2) no
    C4A N9A C20A . . 124.5(3) no
    C6A N1A C2A . . 121.9(3) no
    C6A N1A C13A . . 121.5(3) no
    C6A N6A H6A1 . . 120.0 no
    C6A N6A H6A2 . . 120.0 no
    H6A1 N6A H6A2 . . 120.0 no
    N6A C6A N1A . . 121.8(3) no
    N6A C6A C5A . . 124.1(3) no
    N7A C5A C4A . . 110.8(3) no
    N7A C5A C6A . . 130.7(3) no
    N7A C8A N9A . . 113.8(3) no
    N7A C8A H8A . . 123.1 no
    C8A N9A C20A . . 129.7(3) no
    C8A N7A C5A . . 103.4(2) no
    N9A C4A C5A . . 106.2(3) no
    N9A C8A H8A . . 123.1 no
    N9A C20A C22A . . 111.9(3) no
    N9A C20A H20A . . 109.2 no
    N9A C20A H21A . . 109.2 no
    H13A C13A H14A . . 108.0 no
    C13A C15A H15A . . 109.5 no
    C13A C15A H16A . . 109.5 no
    C13A C15A H17A . . 109.5 no
    C15A C13A h13a . . 109.4 no
    C15A C13A H14A . . 109.4 no
    H15A C15A H17A . . 109.5 no
    H15A C15A H16A . . 109.5 no
    H16A C15A H17A . . 109.5 no
    H20A C20A H21A . . 107.9 no
    C20A C22A H22A . . 109.5 no
    C20A C22A H23A . . 109.5 no
    C20A C22A H24A . . 109.5 no
    C22A C20A H20A . . 109.2 no
    C22A C20A H21A . . 109.2 no
    H22A C22A H23A . . 109.5 no
    H22A C22A H24A . . 109.5 no
    H23A C22A H24A . . 109.5 no
    N1B C2B H2B . . 117.0 no
    N1B C6B C5B . . 114.3(3) no
    N1B C13B C15B . . 111.7(3) no
    N1B C13B H13B . . 109.3 no
    N1B C13B H14B . . 109.3 no
    C2B N1B C13B . . 117.7(2) no
    C2B N3B C4B . . 112.5(3) no
    N3B C2B N1B . . 126.0(3) no
    N3B C2B H2B . . 117.0 no
    N3B C4B N9B . . 126.6(3) no
    N3B C4B C5B . . 127.1(3) no
    C4B C5B N7B . . 110.6(3) no
    C4B C5B C6B . . 118.4(3) no
    C4B N9B C8B . . 105.7(3) no
    C4B N9B C20B . . 125.2(3) no
    C6B N1B C2B . . 121.6(3) no
    C6B N1B C13B . . 120.6(2) no
    N6B C6B N1B . . 121.5(3) no
    N6B C6B C5B . . 124.2(3) no
    C6B N6B H6B1 . . 120.0 no
    C6B N6B H6B2 . . 120.0 no
    H6B1 N6B H6B2 . . 120.0 no
    N7B C5B C6B . . 130.9(3) no
    N7B C8B N9B . . 113.8(3) no
    N7B C8B H8B . . 123.1 no
    C8B N9B C20B . . 129.0(3) no
    C8B N7B C5B . . 103.6(3) no
    N9B C4B C5B . . 106.3(3) no
    N9B C8B H8B . . 123.1 no
    N9B C20B C22B . . 112.7(3) no
    N9B C20B H20B . . 109.1 no
    N9B C20B H21B . . 109.1 no
    H13B C13B H14B . . 107.9 no
    C13B C15B H15B . . 109.5 no
    C13B C15B H16B . . 109.5 no
    C13B C15B H17B . . 109.5 no
    H15B C15B H16B . . 109.5 no
    C15B C13B H13B . . 109.3 no
    C15B C13B H14B . . 109.3 no
    H15B C15B H17B . . 109.5 no
    H16B C15B H17B . . 109.5 no
    C20B C22B H24B . . 109.5 no
    H20B C20B H21B . . 107.8 no
    C20B C22B H22B . . 109.5 no
    C20B C22B H23B . . 109.5 no
    C22B C20B H21B . . 109.1 no
    C22B C20B H20B . . 109.1 no
    H22B C22B H23B . . 109.5 no
    H22B C22B H24B . . 109.5 no
    H23B C22B H24B . . 109.5 no
    N1C C2C H2C . . 116.7 no
    N1C C6C C5C . . 114.2(3) no
    N1C C13C C15C . . 112.8(3) no
    N1C C13C H13C . . 109.0 no
    N1C C13C H14C . . 109.0 no
    C2C N3C C4C . . 112.2(3) no
    C2C N1C C13C . . 117.5(3) no
    N3C C2C N1C . . 126.5(3) no
    N3C C2C H2C . . 116.7 no
    N3C C4C N9C . . 126.5(3) no
    N3C C4C C5C . . 126.8(3) no
    C4C C5C N7C . . 110.4(3) no
    C4C C5C C6C . . 119.0(3) no
    C4C N9C C8C . . 105.5(2) no
    C4C N9C C20C . . 125.4(3) no
    C6C N1C C2C . . 121.3(3) no
    C6C N1C C13C . . 121.2(3) no
    N6C C6C N1C . . 121.7(3) no
    N6C C6C C5C . . 124.1(3) no
    C6C N6C H6C1 . . 120.0 no
    C6C N6C H6C2 . . 120.0 no
    H6C1 N6C H6C2 . . 120.0 no
    N7C C5C C6C . . 130.6(3) no
    N7C C8C N9C . . 113.6(3) no
    N7C C8C H8C . . 123.2 no
    C8C N7C C5C . . 103.9(3) no
    C8C N9C C20C . . 129.1(3) no
    N9C C4C C5C . . 106.6(3) no
    N9C C8C H8C . . 123.2 no
    N9C C20C C22C . . 113.2(3) no
    N9C C20C H20C . . 108.9 no
    N9C C20C H21C . . 108.9 no
    H13C C13C H14C . . 107.8 no
    C13C C15C H15C . . 109.5 no
    C13C C15C H16C . . 109.5 no
    C13C C15C H17C . . 109.5 no
    C15C C13C H13C . . 109.0 no
    C15C C13C H14C . . 109.0 no
    H15C C15C H16C . . 109.5 no
    H15C C15C H17C . . 109.5 no
    H16C C15C H17C . . 109.5 no
    H20C C20C H21C . . 107.8 no
    C20C C22C H22C . . 109.5 no
    C20C C22C H23C . . 109.5 no
    C20C C22C H24C . . 109.5 no
    C22C C20C H21C . . 108.9 no
    H22C C22C H23C . . 109.5 no
    H22C C22C H24C . . 109.5 no
    C22C C20C H20C . . 108.9 no
    H23C C22C H24C . . 109.5 no
    i45 i43 i44 . . 178.980(11) no
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
    C2A N1A C13A C15A . . . . -92.1(3) no
    C2A N1A C6A N6A . . . . 179.6(3) no
    C2A N1A C6A C5A . . . . 0.8(4) no
    N3A C4A N9A C8A . . . . -179.1(3) no
    N3A C4A N9A C20A . . . . 0.1(5) no
    N3A C2A N1A C6A . . . . -2.1(5) no
    N3A C2A N1A C13A . . . . 175.4(3) no
    C4A N9A C8A N7A . . . . -0.4(4) no
    C4A N9A C20A C22A . . . . 173.8(3) no
    C4A C5A N7A C8A . . . . 0.6(3) no
    C4A N3A C2A N1A . . . . 1.2(5) no
    C4A C5A C6A N6A . . . . -177.6(3) no
    C4A C5A C6A N1A . . . . 1.1(4) no
    C5A C4A N9A C8A . . . . 0.7(3) no
    C5A C4A N9A C20A . . . . 179.9(3) no
    C5A C4A N3A C2A . . . . 1.0(5) no
    C6A C5A C4A N3A . . . . -2.2(5) no
    C6A C5A C4A N9A . . . . 178.1(3) no
    C6A C5A N7A C8A . . . . -178.1(3) no
    C6A N1A C13A C15A . . . . 85.4(4) no
    N7A C5A C4A N3A . . . . 179.0(3) no
    N7A C5A C4A N9A . . . . -0.8(3) no
    N7A C5A C6A N6A . . . . 1.0(5) no
    N7A C5A C6A N1A . . . . 179.7(3) no
    C8A N9A C20A C22A . . . . -7.3(5) no
    N9A C4A N3A C2A . . . . -179.3(3) no
    N9A C8A N7A C5A . . . . -0.1(3) no
    C13A N1A C6A N6A . . . . 2.2(4) no
    C13A N1A C6A C5A . . . . -176.6(3) no
    C20A N9A C8A N7A . . . . -179.5(3) no
    C2B N1B C13B C15B . . . . 99.2(3) no
    C2B N1B C6B N6B . . . . 179.6(3) no
    C2B N1B C6B C5B . . . . -0.9(4) no
    N3B C4B N9B C20B . . . . -0.6(5) no
    N3B C4B N9B C8B . . . . -178.6(3) no
    N3B C2B N1B C6B . . . . 0.5(5) no
    N3B C2B N1B C13B . . . . -176.9(3) no
    C4B N9B C8B N7B . . . . 0.2(4) no
    C4B C5B N7B C8B . . . . 0.5(3) no
    C4B N9B C20B C22B . . . . 178.8(3) no
    C4B N3B C2B N1B . . . . 0.8(4) no
    C4B C5B C6B N6B . . . . 179.4(3) no
    C4B C5B C6B N1B . . . . -0.1(4) no
    C5B C4B N9B C8B . . . . 0.1(3) no
    C5B C4B N9B C20B . . . . 178.1(3) no
    C5B C4B N3B C2B . . . . -2.0(5) no
    C6B C5B C4B N3B . . . . 1.7(5) no
    C6B C5B C4B N9B . . . . -177.0(3) no
    C6B C5B N7B C8B . . . . 176.6(3) no
    C6B N1B C13B C15B . . . . -78.2(4) no
    N7B C5B C4B N3B . . . . 178.3(3) no
    N7B C5B C4B N9B . . . . -0.4(3) no
    N7B C5B C6B N6B . . . . 3.6(5) no
    N7B C5B C6B N1B . . . . -175.9(3) no
    C8B N9B C20B C22B . . . . -3.8(5) no
    N9B C4B N3B C2B . . . . 176.4(3) no
    N9B C8B N7B C5B . . . . -0.4(4) no
    C13B N1B C6B N6B . . . . -3.0(4) no
    C13B N1B C6B C5B . . . . 176.5(3) no
    C20B N9B C8B N7B . . . . -177.6(3) no
    C2C N1C C6C N6C . . . . -178.9(3) no
    C2C N1C C13C C15C . . . . 92.9(4) no
    C2C N1C C6C C5C . . . . 1.0(4) no
    N3C C4C N9C C8C . . . . 178.4(3) no
    N3C C4C N9C C20C . . . . 0.7(5) no
    N3C C2C N1C C6C . . . . -0.6(5) no
    N3C C2C N1C C13C . . . . 178.6(3) no
    C4C N9C C20C C22C . . . . -171.4(3) no
    C4C N9C C8C N7C . . . . 0.2(4) no
    C4C C5C N7C C8C . . . . -0.2(3) no
    C4C N3C C2C N1C . . . . -0.4(5) no
    C4C C5C C6C N6C . . . . 179.3(3) no
    C4C C5C C6C N1C . . . . -0.5(4) no
    C5C C4C N9C C8C . . . . -0.4(3) no
    C5C C4C N9C C20C . . . . -178.0(3) no
    C5C C4C N3C C2C . . . . 0.9(5) no
    C6C C5C C4C N3C . . . . -0.4(5) no
    C6C C5C C4C N9C . . . . 178.3(3) no
    C6C C5C N7C C8C . . . . -177.8(3) no
    C6C N1C C13C C15C . . . . -88.0(4) no
    N7C C5C C4C N3C . . . . -178.3(3) no
    N7C C5C C4C N9C . . . . 0.4(3) no
    N7C C5C C6C N6C . . . . -3.3(5) no
    N7C C5C C6C N1C . . . . 176.9(3) no
    C8C N9C C20C C22C . . . . 11.5(5) no
    N9C C4C N3C C2C . . . . -177.6(3) no
    N9C C8C N7C C5C . . . . 0.0(4) no
    C13C N1C C6C N6C . . . . 2.0(4) no
    C13C N1C C6C C5C . . . . -178.1(3) no
    C20C N9C C8C N7C . . . . 177.8(3) no
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
    N6C H6C2 N7A . 0.88 2.05 2.902(3) 162.2 yes
    N6B H6B1 I47 4_565 0.88 2.90 3.738(3) 159.8 yes
    N6C H6C1 I46 2_646 0.88 2.82 3.638(3) 154.8 yes
    N6A H6A1 I47 . 0.88 2.89 3.708(3) 155.9 yes
    N6B H6B2 N7B 3_566 0.88 2.00 2.854(3) 163.9 yes
    N6A H6A2 N7C . 0.88 2.03 2.885(4) 164.9 yes
    C8A H8A I46 2_646 0.95 3.05 3.989(3) 168.3 no
    C2A H2A I46 . 0.95 2.83 3.769(3) 169.7 no
    C2B H2B I46 4_575 0.95 2.97 3.903(3) 166.6 no
    C2C H2C I47 2_546 0.95 3.04 3.983(3) 171.2 no
data_global
_journal_date_recd_electronic     2006-06-07
_journal_date_accepted     2006-07-28
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2006
_journal_volume     62
_journal_issue      9
_journal_page_first     o571
_journal_page_last     o573
_journal_paper_category     FO
_journal_coeditor_code     FA3022
_publ_contact_author_name     'Day, Elizabeth F.'
_publ_contact_author_address
;
Department of Chemistry
University of the Pacific
3601 Pacific Avenue
Stockton
CA 95211
USA
;
_publ_contact_author_email     eday@pacific.edu
_publ_contact_author_fax     001-209-946-2607
_publ_contact_author_phone     001-209-946-2654
_publ_section_title
;
Tris(1,9-diethyladeninium) triiodide diiodide
;
loop_
    _publ_author_name
    _publ_author_address
    'Day, Elizabeth F.'
;
Department of Chemistry
University of the Pacific
3601 Pacific Avenue
Stockton
CA 95211
USA
;
    'Dean, Norman S.'
;
Department of Chemistry
California State University Northridge
18111 Nordhoff Street
Northridge
CA 91330
USA
;
    'Franz, Andreas H.'
;
Department of Chemistry
University of the Pacific
3601 Pacific Avenue
Stockton
CA 95211
USA
;
