data_2200134
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o315
_journal_page_last  o317
_publ_section_title
;
6,6,9,9-Tetramethyl-1,2,5,6,9,9a-hexahydroimidazo[2,1-d][1,2,5]dithiazepin-
1-ium triiodide
;
loop_
_publ_author_name
  'Hambley, Trevor W.'
  'Jackson, Timothy W.'
  'Kojima, Masaharu'
  'Knott, Robert. B.'
  'Lambrecht, Richard M.'
  'Turner, Peter'
_chemical_formula_moiety  'C10 H20 N2 S2 1+, I3 1-'
_chemical_formula_sum  'C10 H20 I3 N2 S2'
_chemical_formula_iupac  'C10 H20 N2 S2 1+, I3 1-'
_chemical_formula_weight  613.11
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  8.3334(9)
_cell_length_b  8.080(2)
_cell_length_c  27.274(6)
_cell_angle_alpha  90
_cell_angle_beta  93.570(10)
_cell_angle_gamma  90
_cell_volume  1832.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  2.222
_diffrn_ambient_temperature  294.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  I1  -.11874(9)  .26240(10)
  .47403(3)  .0638(3) Uani d ? . 1.000
  I2  .01726(9)  .39447(9)  .38661(3)  .0540(2) Uani d ? . 1.000
  I3  .14330(10)
  .53230(10)
  .29796(3)  .0779(3) Uani d ? . 1.000
  S1  .4436(4)  .0882(4)  .39160(10)
  .0690(10)
  Uani d ? . 1.000
  S2  .3792(3)  -.1334(4)  .41460(10)
  .0750(10)
  Uani d ? . 1.000
  N1  .8474(10)  -.1786(10)  .4202(3)  .050(3) Uani d ? . 1.000
  N2  .6997(9)  -.1354(10)  .3544(3)  .043(3) Uani d ? . 1.000
  C1  .7020(10)
  -.1850(10)
  .4010(4)  .038(3) Uani d ? . 1.000
  C2  .9650(10)
  -.1220(10)
  .3877(4)  .050(3) Uani d ? . 1.000
  C3  .8660(10)
  -.0910(10)
  .3409(4)  .063(4) Uani d ? . 1.000
  C4  .5610(10)
  -.1100(10)
  .3210(4)  .047(3) Uani d ? . 1.000
  C5  .4730(10)
  .0520(10)
  .3264(4)  .045(3) Uani d ? . 1.000
  C6  .5640(10)
  -.2510(10)
  .4288(4)  .045(3) Uani d ? . 1.000
  C7  .5260(10)
  -.4270(10)
  .4110(5)  .088(5) Uani d ? . 1.000
  C8  .6070(10)
  -.246(2)  .4835(5)  .073(4) Uani d ? . 1.000
  C9  .5700(10)
  .2020(10)
  .3125(5)  .071(4) Uani d ? . 1.000
  C10  .3130(10)
  .0390(10)
  .2948(5)  .079(5) Uani d ? . 1.000
  H1Na  .8770  -.2866  .4312  .060 Uiso c ? . 1.000
  H1Nb  .8491  -.1057  .4476  .060 Uiso c ? . 1.000
  H2a 1.0464  -.2061  .3833  .060 Uiso c ? . 1.000
  H2b 1.0171  -.0212  .3998  .060 Uiso c ? . 1.000
  H3a  .9004  -.1618  .3146  .076 Uiso c ? . 1.000
  H3b  .8724  .0235  .3309  .076 Uiso c ? . 1.000
  H4a  .4862  -.1995  .3258  .057 Uiso c ? . 1.000
  H4b  .5969  -.1149  .2878  .057 Uiso c ? . 1.000
  H7b  .4142  -.4532  .4162  .105 Uiso c ? . 1.000
  H7c  .5434  -.4359  .3763  .105 Uiso c ? . 1.000
  H7a  .5951  -.5052  .4292  .105 Uiso c ? . 1.000
  H8b  .6918  -.3247  .4917  .088 Uiso c ? . 1.000
  H8c  .5128  -.2738  .5011  .088 Uiso c ? . 1.000
  H8a  .6429  -.1354  .4927  .088 Uiso c ? . 1.000
  H9b  .5220  .3008  .3252  .085 Uiso c ? . 1.000
  H9c  .6792  .1905  .3263  .085 Uiso c ? . 1.000
  H9a  .5699  .2090  .2770  .085 Uiso c ? . 1.000
  H10b  .2460  .1339  .3012  .095 Uiso c ? . 1.000
  H10c  .2572  -.0617  .3031  .095 Uiso c ? . 1.000
  H10a  .3349  .0368  .2603  .095 Uiso c ? . 1.000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  I1  .0557(5)  .0717(6)  .0633(6)  -.0001(4)  -.0016(4)  .0127(5)
  I2  .0532(4)  .0457(4)  .0628(5)  .0049(4)  .0029(4)  -.0048(4)
  I3  .1032(7)  .0692(6)  .0640(6)  .0076(5)  .0267(6)  -.0036(5)
  S1  .075(2)  .066(2)  .067(2)  .026(2)  .007(2)  -.009(2)
  S2  .040(2)  .101(3)  .088(3)  .017(2)  .018(2)  .029(2)
  N1  .043(5)  .054(6)  .054(6)  .002(5)  -.004(5)  -.007(5)
  N2  .039(5)  .048(6)  .041(6)  .012(4)  .000(5)  .001(5)
  C1  .031(6)  .045(6)  .036(7)  .011(5)  -.010(5)  -.011(6)
  C2  .039(6)  .044(7)  .068(8)  .003(5)  .015(6)  -.005(6)
  C3  .042(6)  .085(9)  .065(9)  .012(7)  .016(6)  .019(8)
  C4  .042(6)  .064(7)  .034(6)  .008(6)  -.012(5)  -.004(6)
  C5  .042(6)  .045(7)  .048(7)  .012(5)  .000(6)  -.007(6)
  C6  .032(6)  .056(7)  .049(7)  .003(5)  .005(5)  .009(6)
  C7  .079(9)  .067(10)  .120(10)
  -.025(7)  -.012(9)  .021(9)
  C8  .052(7)  .110(10)
  .059(9)  -.005(7)  .015(7)  .015(9)
  C9  .071(8)  .058(8)  .083(10)  .010(7)  -.011(7)  .015(7)
  C10  .052(7)  .071(9)  .110(10)
  .012(7)  -.006(8)  .000(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  I1 I2 . . 2.9060(10)
  yes
  I2 I3 . . 2.9160(10)
  yes
  S1 S2 . . 1.983(4) yes
  S1 C5 . . 1.830(10)
  yes
  S2 C6 . . 1.830(10) yes
  N1 C1 . . 1.290(10)
  yes
  N1 C2 . . 1.440(10)
  yes
  N1 H1Na . .  .95 no
  N1 H1Nb . .  .95 no
  N2 C1 . . 1.330(10)
  yes
  N2 C3 . . 1.500(10)
  yes
  N2 C4 . . 1.440(10)
  yes
  C1 C6 . . 1.510(10)
  no
  C2 C3 . . 1.500(10)
  no
  C2 H2a . .  .97 no
  C2 H2b . .  .97 no
  C3 H3a . .  .97 no
  C3 H3b . .  .97 no
  C4 C5 . . 1.510(10)
  no
  C4 H4a . .  .97 no
  C4 H4b . .  .97 no
  C5 C9 . . 1.520(10)
  no
  C5 C10 . . 1.540(10)
  no
  C6 C7 . . 1.530(10)
  no
  C6 C8 . . 1.510(10)
  no
  C7 H7b . .  .97 no
  C7 H7c . .  .97 no
  C7 H7a . .  .97 no
  C8 H8b . .  .97 no
  C8 H8c . .  .97 no
  C8 H8a . .  .97 no
  C9 H9b . .  .97 no
  C9 H9c . .  .97 no
  C9 H9a . .  .97 no
  C10 H10b . .  .97 no
  C10 H10c . .  .97 no
  C10 H10a . .  .97 no