#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061758.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061758
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050623r
_journal_year                    2005
_chemical_formula_sum            'C34 H34 In2 N4'
_chemical_formula_weight         728.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.029(3)
_cell_angle_beta                 108.894(3)
_cell_angle_gamma                97.471(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6752(16)
_cell_length_b                   11.0430(16)
_cell_length_c                   15.239(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1595.9(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.516
_cod_database_code               4061758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
In1 In 0.15413(3) 0.43046(3) 0.07981(2) 0.04938(11) Uani 1 1 d . . .
N1 N 0.1662(3) 0.5863(3) 0.0201(2) 0.0483(8) Uani 1 1 d . . .
N2 N 0.0673(3) 0.6447(3) -0.0223(3) 0.0525(8) Uani 1 1 d . . .
C1 C 0.2876(4) 0.6583(4) 0.0304(4) 0.0599(11) Uani 1 1 d . . .
C2 C 0.2659(5) 0.7621(4) -0.0020(4) 0.0628(12) Uani 1 1 d . . .
C3 C 0.1272(5) 0.7485(4) -0.0366(3) 0.0589(11) Uani 1 1 d . . .
C4 C 0.4181(5) 0.6226(6) 0.0743(5) 0.0951(19) Uani 1 1 d . . .
H4A H 0.4424 0.6444 0.1439 0.114 Uiso 1 1 calc R . .
H4B H 0.4886 0.6688 0.0610 0.114 Uiso 1 1 calc R . .
H4C H 0.4075 0.5316 0.0464 0.114 Uiso 1 1 calc R . .
C5 C 0.0455(6) 0.8344(5) -0.0805(5) 0.0837(16) Uani 1 1 d . . .
H5A H 0.0086 0.7977 -0.1506 0.100 Uiso 1 1 calc R . .
H5B H 0.1033 0.9183 -0.0617 0.100 Uiso 1 1 calc R . .
H5C H -0.0275 0.8417 -0.0571 0.100 Uiso 1 1 calc R . .
C6 C 0.2308(4) 0.2832(4) 0.0031(3) 0.0499(9) Uani 1 1 d . . .
C7 C 0.3190(5) 0.2198(4) 0.0515(4) 0.0598(11) Uani 1 1 d . . .
C8 C 0.3669(5) 0.1234(5) 0.0027(4) 0.0704(13) Uani 1 1 d . . .
C9 C 0.3250(6) 0.0897(5) -0.0968(5) 0.0758(15) Uani 1 1 d . . .
C10 C 0.2403(6) 0.1509(7) -0.1467(4) 0.0875(18) Uani 1 1 d . . .
C11 C 0.1925(5) 0.2463(6) -0.0971(4) 0.0731(14) Uani 1 1 d . . .
C12 C 0.2171(5) 0.5245(4) 0.2346(3) 0.0625(11) Uani 1 1 d . . .
C13 C 0.2333(6) 0.6564(6) 0.2720(5) 0.0959(19) Uani 1 1 d . . .
H13 H 0.2166 0.7050 0.2298 0.115 Uiso 1 1 calc R . .
C14 C 0.2744(8) 0.7166(8) 0.3721(7) 0.126(3) Uani 1 1 d . . .
H14 H 0.2868 0.8056 0.3963 0.151 Uiso 1 1 calc R . .
C15 C 0.2966(8) 0.6479(11) 0.4350(5) 0.134(4) Uani 1 1 d . . .
H15 H 0.3228 0.6896 0.5018 0.161 Uiso 1 1 calc R . .
C16 C 0.2812(9) 0.5208(9) 0.4018(4) 0.131(3) Uani 1 1 d . . .
H16 H 0.2958 0.4738 0.4452 0.157 Uiso 1 1 calc R . .
C17 C 0.2424(6) 0.4569(6) 0.3001(4) 0.0893(17) Uani 1 1 d . . .
H17 H 0.2340 0.3684 0.2775 0.107 Uiso 1 1 calc R . .
In2 In 0.14802(3) 0.14753(3) 0.50589(2) 0.05848(12) Uani 1 1 d . . .
N3 N 0.1687(3) -0.0083(3) 0.5680(3) 0.0528(8) Uani 1 1 d . . .
N4 N 0.0740(4) -0.1104(4) 0.5602(3) 0.0644(10) Uani 1 1 d . . .
C18 C 0.2910(5) -0.0195(5) 0.6249(4) 0.0725(13) Uani 1 1 d . . .
C19 C 0.2730(6) -0.1281(6) 0.6525(4) 0.0719(14) Uani 1 1 d . . .
C20 C 0.1373(5) -0.1786(5) 0.6112(3) 0.0662(12) Uani 1 1 d . . .
C21 C 0.4191(6) 0.0749(6) 0.6496(6) 0.124(3) Uani 1 1 d . . .
H21A H 0.4454 0.0602 0.5938 0.149 Uiso 1 1 calc R . .
H21B H 0.4896 0.0650 0.7035 0.149 Uiso 1 1 calc R . .
H21C H 0.4055 0.1607 0.6674 0.149 Uiso 1 1 calc R . .
C22 C 0.0611(7) -0.3012(7) 0.6152(6) 0.129(3) Uani 1 1 d . . .
H22A H 0.0161 -0.2799 0.6604 0.155 Uiso 1 1 calc R . .
H22B H 0.1241 -0.3519 0.6364 0.155 Uiso 1 1 calc R . .
H22C H -0.0053 -0.3497 0.5513 0.155 Uiso 1 1 calc R . .
C23 C 0.2185(5) 0.3259(4) 0.6240(3) 0.0622(11) Uani 1 1 d . . .
C24 C 0.3460(6) 0.4054(5) 0.6523(4) 0.0804(15) Uani 1 1 d . . .
C25 C 0.3955(7) 0.5186(6) 0.7288(5) 0.0958(19) Uani 1 1 d . . .
H25 H 0.4815 0.5692 0.7447 0.115 Uiso 1 1 calc R . .
C26 C 0.3172(8) 0.5568(6) 0.7815(4) 0.0909(18) Uani 1 1 d . . .
C27 C 0.1907(8) 0.4842(6) 0.7569(4) 0.0951(19) Uani 1 1 d . . .
H27 H 0.1367 0.5110 0.7918 0.114 Uiso 1 1 calc R . .
C28 C 0.1418(8) 0.3685(6) 0.6785(5) 0.0836(16) Uani 1 1 d . . .
C29 C 0.2088(5) 0.1010(4) 0.3822(3) 0.0603(11) Uani 1 1 d . . .
C30 C 0.3199(6) 0.1711(6) 0.3780(5) 0.0831(16) Uani 1 1 d . . .
C31 C 0.3519(7) 0.1405(7) 0.2938(5) 0.0967(19) Uani 1 1 d . . .
H31 H 0.4274 0.1908 0.2920 0.116 Uiso 1 1 calc R . .
C32 C 0.2727(8) 0.0380(7) 0.2154(5) 0.0901(19) Uani 1 1 d . . .
C33 C 0.1627(8) -0.0316(6) 0.2175(4) 0.103(2) Uani 1 1 d . . .
H33 H 0.1076 -0.1014 0.1629 0.124 Uiso 1 1 calc R . .
C34 C 0.1295(7) -0.0019(6) 0.2992(4) 0.097(2) Uani 1 1 d . . .
H34 H 0.0520 -0.0520 0.2987 0.116 Uiso 1 1 calc R . .
H2 H 0.330(5) 0.830(5) 0.001(3) 0.070(14) Uiso 1 1 d . . .
H7 H 0.343(5) 0.233(4) 0.111(3) 0.062(14) Uiso 1 1 d . . .
H8 H 0.428(5) 0.079(5) 0.035(3) 0.079(15) Uiso 1 1 d . . .
H9 H 0.364(6) 0.033(6) -0.120(4) 0.11(2) Uiso 1 1 d . . .
H10 H 0.209(8) 0.138(7) -0.215(5) 0.15(3) Uiso 1 1 d . . .
H11 H 0.125(5) 0.286(4) -0.142(3) 0.073(14) Uiso 1 1 d . . .
H19 H 0.327(6) -0.171(6) 0.674(4) 0.10(2) Uiso 1 1 d . . .
H24 H 0.402(5) 0.379(4) 0.621(3) 0.062(13) Uiso 1 1 d . . .
H26 H 0.345(7) 0.645(7) 0.835(5) 0.14(3) Uiso 1 1 d . . .
H28 H 0.067(5) 0.327(5) 0.663(4) 0.069(17) Uiso 1 1 d . . .
H30 H 0.384(5) 0.224(5) 0.433(3) 0.067(14) Uiso 1 1 d . . .
H32 H 0.278(5) 0.035(5) 0.161(4) 0.082(17) Uiso 1 1 d . . .
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
In1 C12 2.148(4) . ?
In1 N1 2.154(3) . ?
In1 C6 2.159(4) . ?
In1 N2 2.194(3) 2_565 ?
N1 C1 1.367(5) . ?
N1 N2 1.378(5) . ?
N2 C3 1.342(5) . ?
N2 In1 2.194(3) 2_565 ?
C1 C2 1.378(6) . ?
C1 C4 1.490(7) . ?
C2 C3 1.374(7) . ?
C3 C5 1.508(7) . ?
C6 C11 1.376(6) . ?
C6 C7 1.381(6) . ?
C7 C8 1.388(7) . ?
C8 C9 1.366(8) . ?
C9 C10 1.354(8) . ?
C10 C11 1.385(7) . ?
C12 C17 1.375(7) . ?
C12 C13 1.384(7) . ?
C13 C14 1.388(10) . ?
C14 C15 1.352(11) . ?
C15 C16 1.331(12) . ?
C16 C17 1.419(8) . ?
In2 C23 2.142(4) . ?
In2 C29 2.148(4) . ?
In2 N3 2.171(3) . ?
In2 N4 2.188(4) 2_556 ?
N3 C18 1.355(6) . ?
N3 N4 1.365(5) . ?
N4 C20 1.312(6) . ?
N4 In2 2.188(4) 2_556 ?
C18 C19 1.380(8) . ?
C18 C21 1.481(8) . ?
C19 C20 1.350(7) . ?
C20 C22 1.513(8) . ?
C23 C24 1.386(7) . ?
C23 C28 1.385(8) . ?
C24 C25 1.369(7) . ?
C25 C26 1.369(9) . ?
C26 C27 1.357(9) . ?
C27 C28 1.401(8) . ?
C29 C30 1.359(7) . ?
C29 C34 1.386(7) . ?
C30 C31 1.403(8) . ?
C31 C32 1.349(9) . ?
C32 C33 1.332(9) . ?
C33 C34 1.373(8) . ?
