data_4301066
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C13 H30 I3 N3 O Te2'
_chemical_formula_weight  880.30
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.943(2)
_cell_length_b  9.957(2)
_cell_length_c  12.931(3)
_cell_angle_alpha  104.44(3)
_cell_angle_beta  101.61(3)
_cell_angle_gamma  93.68(3)
_cell_volume  1205.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.425
_diffrn_ambient_temperature  173(2)
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.34936(4) 0.48719(5) 0.27830(3) 0.03922(12) Uani 1 1 d . . .
I2 I 0.34297(4) 0.74881(4) 0.20158(3) 0.02963(11) Uani 1 1 d . . .
I3 I 0.34847(5) 0.99900(4) 0.13186(3) 0.04070(12) Uani 1 1 d . . .
Te1 Te 0.15631(4) 0.46933(4) 0.51983(3) 0.02253(10) Uani 1 1 d . . .
Te2 Te 0.29568(3) 0.36359(4) 0.72339(3) 0.01966(10) Uani 1 1 d . . .
O1 O -0.0263(4) 0.3712(4) 0.4748(3) 0.0268(9) Uani 1 1 d . . .
N1 N 0.2089(4) 0.5260(4) 0.6846(3) 0.0218(10) Uani 1 1 d . . .
N2 N 0.2220(4) 0.2907(4) 0.5652(3) 0.0234(10) Uani 1 1 d . . .
N3 N 0.1461(4) 0.2812(5) 0.7758(3) 0.0250(10) Uani 1 1 d . . .
C10 C 0.2296(5) 0.6697(5) 0.7637(4) 0.0229(12) Uani 1 1 d . . .
C11 C 0.0925(6) 0.6985(6) 0.7962(5) 0.0304(14) Uani 1 1 d . . .
H11A H 0.0220 0.6978 0.7310 0.037 Uiso 1 1 calc R . .
H11B H 0.1046 0.7901 0.8495 0.037 Uiso 1 1 calc R . .
H11C H 0.0630 0.6260 0.8290 0.037 Uiso 1 1 calc R . .
C12 C 0.2805(6) 0.7786(6) 0.7098(5) 0.0346(15) Uani 1 1 d . . .
H12A H 0.3682 0.7562 0.6902 0.042 Uiso 1 1 calc R . .
H12B H 0.2943 0.8716 0.7613 0.042 Uiso 1 1 calc R . .
H12C H 0.2115 0.7772 0.6436 0.042 Uiso 1 1 calc R . .
C13 C 0.3393(6) 0.6703(6) 0.8649(5) 0.0349(14) Uani 1 1 d . . .
H13A H 0.4271 0.6520 0.8438 0.042 Uiso 1 1 calc R . .
H13B H 0.3099 0.5976 0.8974 0.042 Uiso 1 1 calc R . .
H13C H 0.3515 0.7617 0.9184 0.042 Uiso 1 1 calc R . .
C20 C 0.2636(6) 0.1644(6) 0.4948(4) 0.0246(12) Uani 1 1 d . . .
C21 C 0.1609(6) 0.1282(6) 0.3849(5) 0.0347(15) Uani 1 1 d . . .
H21A H 0.1672 0.2053 0.3510 0.042 Uiso 1 1 calc R . .
H21B H 0.0671 0.1127 0.3959 0.042 Uiso 1 1 calc R . .
H21C H 0.1823 0.0431 0.3370 0.042 Uiso 1 1 calc R . .
C22 C 0.2557(7) 0.0457(6) 0.5494(5) 0.0422(17) Uani 1 1 d . . .
H22A H 0.1619 0.0290 0.5600 0.051 Uiso 1 1 calc R . .
H22B H 0.3215 0.0713 0.6207 0.051 Uiso 1 1 calc R . .
H22C H 0.2789 -0.0393 0.5028 0.051 Uiso 1 1 calc R . .
C23 C 0.4095(6) 0.1917(6) 0.4778(5) 0.0331(14) Uani 1 1 d . . .
H23A H 0.4135 0.2681 0.4428 0.040 Uiso 1 1 calc R . .
H23B H 0.4329 0.1070 0.4308 0.040 Uiso 1 1 calc R . .
H23C H 0.4757 0.2174 0.5488 0.040 Uiso 1 1 calc R . .
C30 C 0.1666(5) 0.2549(6) 0.8865(4) 0.0225(12) Uani 1 1 d . . .
C31 C 0.3201(5) 0.2676(7) 0.9374(5) 0.0347(15) Uani 1 1 d . . .
H31A H 0.3637 0.1995 0.8901 0.042 Uiso 1 1 calc R . .
H31B H 0.3327 0.2494 1.0097 0.042 Uiso 1 1 calc R . .
H31C H 0.3630 0.3621 0.9455 0.042 Uiso 1 1 calc R . .
C32 C 0.0997(7) 0.1073(6) 0.8741(5) 0.0382(15) Uani 1 1 d . . .
H32A H 0.1429 0.0392 0.8263 0.046 Uiso 1 1 calc R . .
H32B H 0.0006 0.0992 0.8418 0.046 Uiso 1 1 calc R . .
H32C H 0.1130 0.0889 0.9463 0.046 Uiso 1 1 calc R . .
C33 C 0.1001(6) 0.3613(6) 0.9614(5) 0.0371(15) Uani 1 1 d . . .
H33A H 0.0009 0.3536 0.9294 0.045 Uiso 1 1 calc R . .
H33B H 0.1432 0.4557 0.9693 0.045 Uiso 1 1 calc R . .
H33C H 0.1136 0.3429 1.0335 0.045 Uiso 1 1 calc R . .
C41 C 0.0024(6) 0.2742(7) 0.7147(5) 0.0345(15) Uani 1 1 d . . .
H41A H 0.0027 0.2923 0.6436 0.041 Uiso 1 1 calc R . .
H41B H -0.0447 0.3445 0.7567 0.041 Uiso 1 1 calc R . .
H41C H -0.0463 0.1810 0.7030 0.041 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0375(2) 0.0475(3) 0.0401(3) 0.0215(2) 0.01453(19) 0.0024(2)
I2 0.01984(19) 0.0442(2) 0.0268(2) 0.01267(18) 0.00522(15) 0.00566(17)
I3 0.0483(3) 0.0402(3) 0.0353(2) 0.01399(19) 0.0077(2) 0.0083(2)
Te1 0.0262(2) 0.0262(2) 0.01828(19) 0.00964(15) 0.00546(15) 0.00943(16)
Te2 0.01686(18) 0.0253(2) 0.01873(19) 0.00909(15) 0.00328(14) 0.00625(15)
O1 0.028(2) 0.022(2) 0.027(2) 0.0059(17) -0.0018(17) 0.0033(17)
N1 0.028(3) 0.020(2) 0.017(2) 0.0053(19) 0.0015(19) 0.007(2)
N2 0.028(3) 0.025(3) 0.020(2) 0.007(2) 0.008(2) 0.014(2)
N3 0.023(2) 0.036(3) 0.018(2) 0.012(2) 0.001(2) 0.004(2)
C10 0.023(3) 0.024(3) 0.020(3) 0.006(2) 0.002(2) 0.003(2)
C11 0.033(3) 0.029(3) 0.031(3) 0.006(3) 0.011(3) 0.010(3)
C12 0.033(3) 0.028(3) 0.039(4) 0.012(3) 0.000(3) -0.007(3)
C13 0.038(4) 0.028(3) 0.031(3) -0.002(3) 0.000(3) 0.008(3)
C20 0.028(3) 0.024(3) 0.022(3) 0.002(2) 0.008(2) 0.011(3)
C21 0.030(3) 0.035(4) 0.030(3) -0.004(3) 0.003(3) 0.005(3)
C22 0.061(5) 0.031(4) 0.049(4) 0.022(3) 0.025(4) 0.021(3)
C23 0.031(3) 0.038(4) 0.030(3) 0.002(3) 0.009(3) 0.012(3)
C30 0.019(3) 0.032(3) 0.019(3) 0.009(2) 0.005(2) 0.005(2)
C31 0.023(3) 0.059(4) 0.028(3) 0.025(3) 0.001(3) 0.012(3)
C32 0.049(4) 0.032(3) 0.034(4) 0.016(3) 0.001(3) -0.001(3)
C33 0.031(3) 0.049(4) 0.029(3) 0.003(3) 0.012(3) 0.010(3)
C41 0.028(3) 0.046(4) 0.033(4) 0.022(3) 0.003(3) 0.001(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 3.0098(9) . ?
I2 I3 2.8538(9) . ?
Te1 O1 1.911(4) . ?
Te1 N1 2.012(4) . ?
Te1 O1 2.107(3) 2_566 ?
Te1 N2 2.110(4) . ?
Te1 Te1 3.1712(10) 2_566 ?
Te1 Te2 3.1716(10) . ?
Te2 N2 1.959(4) . ?
Te2 N3 1.967(4) . ?
Te2 N1 2.005(4) . ?
O1 Te1 2.107(3) 2_566 ?
N1 C10 1.511(7) . ?
N2 C20 1.493(6) . ?
N3 C41 1.476(7) . ?
N3 C30 1.495(6) . ?
C10 C13 1.524(7) . ?
C10 C11 1.529(7) . ?
C10 C12 1.538(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.518(8) . ?
C20 C22 1.525(7) . ?
C20 C23 1.529(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.520(7) . ?
C30 C33 1.527(7) . ?
C30 C32 1.530(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?