#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061757.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_4061757
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050623r
_journal_year                    2005
_chemical_formula_sum            'C54 H42 In2 N4'
_chemical_formula_weight         976.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.009(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.226(3)
_cell_length_b                   12.212(4)
_cell_length_c                   18.225(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2234.0(13)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.452
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061757
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'
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 0.57248(2) 0.84473(2) 0.527247(14) 0.05354(11) Uani 1 1 d . . .
N1 N 0.6276(3) 0.9586(3) 0.44336(15) 0.0543(8) Uani 1 1 d . . .
N2 N 0.5737(3) 1.0591(3) 0.42217(16) 0.0559(8) Uani 1 1 d . . .
C1 C 0.7408(4) 0.9479(4) 0.4154(2) 0.0586(10) Uani 1 1 d . . .
C2 C 0.7613(4) 1.0406(4) 0.3769(2) 0.0691(11) Uani 1 1 d . . .
H2 H 0.8322 1.0548 0.3530 0.083 Uiso 1 1 calc R . .
C3 C 0.6548(4) 1.1091(3) 0.3809(2) 0.0580(10) Uani 1 1 d . . .
C4 C 0.8238(4) 0.8475(4) 0.4261(2) 0.0631(10) Uani 1 1 d . . .
C5 C 0.7699(4) 0.7437(4) 0.4175(3) 0.0768(13) Uani 1 1 d . . .
H5 H 0.6783 0.7352 0.4029 0.092 Uiso 1 1 calc R . .
C6 C 0.8507(5) 0.6524(4) 0.4305(3) 0.0912(15) Uani 1 1 d . . .
H6 H 0.8129 0.5829 0.4266 0.109 Uiso 1 1 calc R . .
C7 C 0.9843(6) 0.6635(5) 0.4487(3) 0.1033(17) Uani 1 1 d . . .
H7 H 1.0381 0.6016 0.4573 0.124 Uiso 1 1 calc R . .
C8 C 1.0407(4) 0.7647(6) 0.4545(3) 0.0947(16) Uani 1 1 d . . .
H8 H 1.1330 0.7715 0.4656 0.114 Uiso 1 1 calc R . .
C9 C 0.9625(4) 0.8573(4) 0.4442(2) 0.0792(13) Uani 1 1 d . . .
H9 H 1.0018 0.9262 0.4493 0.095 Uiso 1 1 calc R . .
C10 C 0.6276(5) 1.2183(4) 0.3488(2) 0.0679(11) Uani 1 1 d . . .
C11 C 0.7320(5) 1.2912(5) 0.3530(3) 0.0869(14) Uani 1 1 d . . .
H11 H 0.8174 1.2716 0.3769 0.104 Uiso 1 1 calc R . .
C12 C 0.7077(9) 1.3935(6) 0.3211(4) 0.121(2) Uani 1 1 d . . .
H12 H 0.7781 1.4423 0.3230 0.145 Uiso 1 1 calc R . .
C13 C 0.5848(10) 1.4244(5) 0.2874(4) 0.128(3) Uani 1 1 d . . .
H13 H 0.5707 1.4951 0.2686 0.153 Uiso 1 1 calc R . .
C14 C 0.4807(7) 1.3530(6) 0.2805(3) 0.1078(19) Uani 1 1 d . . .
H14 H 0.3960 1.3736 0.2559 0.129 Uiso 1 1 calc R . .
C15 C 0.5041(5) 1.2479(4) 0.3112(2) 0.0773(13) Uani 1 1 d . . .
H15 H 0.4346 1.1977 0.3060 0.093 Uiso 1 1 calc R . .
C16 C 0.7500(3) 0.8424(4) 0.6109(2) 0.0618(10) Uani 1 1 d . . .
C17 C 0.7986(5) 0.9389(5) 0.6435(3) 0.1064(18) Uani 1 1 d . . .
H17 H 0.7604 1.0049 0.6252 0.128 Uiso 1 1 calc R . .
C18 C 0.9036(6) 0.9385(8) 0.7031(4) 0.172(5) Uani 1 1 d . . .
H18 H 0.9346 1.0044 0.7255 0.206 Uiso 1 1 calc R . .
C19 C 0.9607(6) 0.8464(11) 0.7288(4) 0.177(6) Uani 1 1 d . . .
H19 H 1.0315 0.8483 0.7693 0.213 Uiso 1 1 calc R . .
C20 C 0.9188(6) 0.7481(8) 0.6978(5) 0.172(4) Uani 1 1 d . . .
H20 H 0.9584 0.6830 0.7169 0.206 Uiso 1 1 calc R . .
C21 C 0.8146(5) 0.7487(5) 0.6364(3) 0.118(2) Uani 1 1 d . . .
H21 H 0.7883 0.6830 0.6121 0.142 Uiso 1 1 calc R . .
C22 C 0.4448(3) 0.7270(3) 0.46263(19) 0.0490(9) Uani 1 1 d . . .
C23 C 0.3948(3) 0.7475(4) 0.3877(2) 0.0639(11) Uani 1 1 d . . .
H23 H 0.4157 0.8133 0.3670 0.077 Uiso 1 1 calc R . .
C24 C 0.3151(4) 0.6731(4) 0.3430(2) 0.0737(13) Uani 1 1 d . . .
H24 H 0.2822 0.6891 0.2930 0.088 Uiso 1 1 calc R . .
C25 C 0.2848(4) 0.5764(4) 0.3724(3) 0.0757(13) Uani 1 1 d . . .
H25 H 0.2327 0.5252 0.3423 0.091 Uiso 1 1 calc R . .
C26 C 0.3308(4) 0.5545(4) 0.4462(2) 0.0711(12) Uani 1 1 d . . .
H26 H 0.3087 0.4886 0.4663 0.085 Uiso 1 1 calc R . .
C27 C 0.4090(4) 0.6282(3) 0.4909(2) 0.0593(11) Uani 1 1 d . . .
H27 H 0.4388 0.6119 0.5412 0.071 Uiso 1 1 calc R . .
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 C16 2.137(3) . ?
In1 C22 2.138(4) . ?
In1 N1 2.217(3) . ?
In1 N2 2.233(3) 3_676 ?
N1 C1 1.358(4) . ?
N1 N2 1.371(4) . ?
N2 C3 1.366(5) . ?
N2 In1 2.233(3) 3_676 ?
C1 C2 1.369(5) . ?
C1 C4 1.483(5) . ?
C2 C3 1.386(5) . ?
C3 C10 1.461(6) . ?
C4 C5 1.379(5) . ?
C4 C9 1.398(5) . ?
C5 C6 1.382(6) . ?
C6 C7 1.350(7) . ?
C7 C8 1.360(6) . ?
C8 C9 1.377(6) . ?
C10 C15 1.364(5) . ?
C10 C11 1.381(6) . ?
C11 C12 1.381(8) . ?
C12 C13 1.342(8) . ?
C13 C14 1.364(8) . ?
C14 C15 1.403(6) . ?
C16 C21 1.359(6) . ?
C16 C17 1.369(6) . ?
C17 C18 1.374(8) . ?
C18 C19 1.312(13) . ?
C19 C20 1.360(11) . ?
C20 C21 1.389(7) . ?
C22 C23 1.386(5) . ?
C22 C27 1.389(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.357(6) . ?
C25 C26 1.364(5) . ?
C26 C27 1.365(5) . ?
