#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062157.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_4062157
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C32 H40 Cl2 Fe N3 P'
_chemical_formula_weight         624.39
_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                 109.685(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.376(6)
_cell_length_b                   15.765(8)
_cell_length_c                   17.919(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3292(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.260
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062157
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
Fe1 Fe 0.19273(3) 0.21979(2) 0.188923(19) 0.03814(13) Uani 1 1 d . . .
Cl1 Cl 0.32490(8) 0.31732(5) 0.25742(4) 0.0687(3) Uani 1 1 d . . .
Cl2 Cl 0.01927(8) 0.22922(6) 0.20351(6) 0.0766(3) Uani 1 1 d . . .
N1 N 0.26873(16) 0.09940(12) 0.20047(10) 0.0305(5) Uani 1 1 d . . .
N2 N 0.19102(17) 0.21417(12) 0.06919(11) 0.0350(5) Uani 1 1 d . . .
N3 N 0.27652(19) 0.16288(14) -0.01235(11) 0.0435(6) Uani 1 1 d . . .
P1 P 0.32834(5) 0.07847(4) 0.13619(3) 0.03155(17) Uani 1 1 d . . .
C1 C 0.2593(2) 0.15302(16) 0.05809(13) 0.0357(6) Uani 1 1 d . . .
C2 C 0.2131(2) 0.23289(17) -0.04800(14) 0.0461(7) Uani 1 1 d . . .
H2A H 0.2061 0.2540 -0.0979 0.055 Uiso 1 1 calc R . .
C3 C 0.1624(2) 0.26571(16) 0.00233(14) 0.0396(6) Uani 1 1 d . . .
C4 C 0.3541(3) 0.1148(2) -0.04311(17) 0.0640(9) Uani 1 1 d . . .
H4A H 0.3877 0.0689 -0.0077 0.096 Uiso 1 1 calc R . .
H4B H 0.4136 0.1516 -0.0473 0.096 Uiso 1 1 calc R . .
H4C H 0.3116 0.0925 -0.0945 0.096 Uiso 1 1 calc R . .
C5 C 0.0881(2) 0.34435(17) -0.00935(16) 0.0483(7) Uani 1 1 d . . .
C6 C 0.0781(4) 0.3856(3) -0.0881(2) 0.1156(17) Uani 1 1 d . . .
H6A H 0.0435 0.3464 -0.1304 0.173 Uiso 1 1 calc R . .
H6B H 0.1531 0.4009 -0.0882 0.173 Uiso 1 1 calc R . .
H6C H 0.0313 0.4356 -0.0953 0.173 Uiso 1 1 calc R . .
C7 C -0.0300(3) 0.3205(3) -0.0108(3) 0.1076(15) Uani 1 1 d . . .
H7A H -0.0254 0.2954 0.0389 0.161 Uiso 1 1 calc R . .
H7B H -0.0631 0.2806 -0.0528 0.161 Uiso 1 1 calc R . .
H7C H -0.0772 0.3704 -0.0196 0.161 Uiso 1 1 calc R . .
C8 C 0.1411(4) 0.4069(2) 0.0572(3) 0.1099(16) Uani 1 1 d . . .
H8A H 0.1457 0.3816 0.1069 0.165 Uiso 1 1 calc R . .
H8B H 0.0945 0.4570 0.0488 0.165 Uiso 1 1 calc R . .
H8C H 0.2168 0.4218 0.0581 0.165 Uiso 1 1 calc R . .
C9 C 0.4802(2) 0.10466(17) 0.16068(14) 0.0420(7) Uani 1 1 d . . .
C10 C 0.5677(3) 0.0452(2) 0.17222(18) 0.0609(8) Uani 1 1 d . . .
H10A H 0.5498 -0.0122 0.1657 0.073 Uiso 1 1 calc R . .
C11 C 0.6815(3) 0.0712(3) 0.1935(2) 0.0884(13) Uani 1 1 d . . .
H11A H 0.7391 0.0308 0.2016 0.106 Uiso 1 1 calc R . .
C12 C 0.7096(3) 0.1556(3) 0.2024(2) 0.0921(13) Uani 1 1 d . . .
H12A H 0.7859 0.1725 0.2166 0.110 Uiso 1 1 calc R . .
C13 C 0.6240(3) 0.2151(3) 0.1903(2) 0.0814(12) Uani 1 1 d . . .
H13A H 0.6426 0.2725 0.1951 0.098 Uiso 1 1 calc R . .
C14 C 0.5090(3) 0.1901(2) 0.17087(19) 0.0619(9) Uani 1 1 d . . .
H14A H 0.4521 0.2306 0.1648 0.074 Uiso 1 1 calc R . .
C15 C 0.3074(2) -0.02861(15) 0.09827(13) 0.0348(6) Uani 1 1 d . . .
C16 C 0.2303(2) -0.04607(18) 0.02217(14) 0.0470(7) Uani 1 1 d . . .
H16A H 0.1886 -0.0021 -0.0091 0.056 Uiso 1 1 calc R . .
C17 C 0.2158(3) -0.12880(19) -0.00670(17) 0.0566(8) Uani 1 1 d . . .
H17A H 0.1660 -0.1400 -0.0576 0.068 Uiso 1 1 calc R . .
C18 C 0.2756(3) -0.19404(19) 0.04065(19) 0.0597(8) Uani 1 1 d . . .
H18A H 0.2666 -0.2492 0.0211 0.072 Uiso 1 1 calc R . .
C19 C 0.3487(3) -0.17850(18) 0.11652(18) 0.0573(8) Uani 1 1 d . . .
H19A H 0.3878 -0.2232 0.1481 0.069 Uiso 1 1 calc R . .
C20 C 0.3642(2) -0.09613(17) 0.14589(15) 0.0446(7) Uani 1 1 d . . .
H20A H 0.4126 -0.0859 0.1974 0.054 Uiso 1 1 calc R . .
C21 C 0.2717(2) 0.03747(15) 0.26144(12) 0.0314(6) Uani 1 1 d . . .
C22 C 0.3662(2) 0.03617(16) 0.33307(13) 0.0399(6) Uani 1 1 d . . .
C23 C 0.3664(3) -0.02509(19) 0.38965(16) 0.0598(9) Uani 1 1 d . . .
H23A H 0.4285 -0.0276 0.4366 0.072 Uiso 1 1 calc R . .
C24 C 0.2773(3) -0.0818(2) 0.37787(17) 0.0643(9) Uani 1 1 d . . .
H24A H 0.2797 -0.1218 0.4165 0.077 Uiso 1 1 calc R . .
C25 C 0.1852(3) -0.07878(18) 0.30874(16) 0.0521(8) Uani 1 1 d . . .
H25A H 0.1253 -0.1171 0.3011 0.062 Uiso 1 1 calc R . .
C26 C 0.1794(2) -0.01949(16) 0.24966(13) 0.0364(6) Uani 1 1 d . . .
C27 C 0.4640(2) 0.09997(18) 0.35348(15) 0.0462(7) Uani 1 1 d . . .
H27A H 0.4535 0.1354 0.3066 0.055 Uiso 1 1 calc R . .
C28 C 0.5834(3) 0.0577(2) 0.37567(18) 0.0695(9) Uani 1 1 d . . .
H28A H 0.5861 0.0222 0.3328 0.104 Uiso 1 1 calc R . .
H28B H 0.5968 0.0239 0.4225 0.104 Uiso 1 1 calc R . .
H28C H 0.6414 0.1007 0.3855 0.104 Uiso 1 1 calc R . .
C29 C 0.4577(3) 0.15779(19) 0.42066(17) 0.0573(8) Uani 1 1 d . . .
H29A H 0.3830 0.1834 0.4059 0.086 Uiso 1 1 calc R . .
H29B H 0.5150 0.2013 0.4302 0.086 Uiso 1 1 calc R . .
H29C H 0.4709 0.1249 0.4680 0.086 Uiso 1 1 calc R . .
C30 C 0.0710(2) -0.01908(17) 0.17632(14) 0.0427(6) Uani 1 1 d . . .
H30A H 0.0791 0.0250 0.1400 0.051 Uiso 1 1 calc R . .
C31 C -0.0349(3) 0.0011(2) 0.19879(17) 0.0596(8) Uani 1 1 d . . .
H31A H -0.0248 0.0550 0.2251 0.089 Uiso 1 1 calc R . .
H31B H -0.0449 -0.0422 0.2336 0.089 Uiso 1 1 calc R . .
H31C H -0.1014 0.0031 0.1518 0.089 Uiso 1 1 calc R . .
C32 C 0.0526(3) -0.1051(2) 0.13268(17) 0.0599(8) Uani 1 1 d . . .
H32A H -0.0159 -0.1027 0.0870 0.090 Uiso 1 1 calc R . .
H32B H 0.0451 -0.1491 0.1677 0.090 Uiso 1 1 calc R . .
H32C H 0.1172 -0.1171 0.1162 0.090 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
Fe1 N1 2.097(2) . ?
Fe1 N2 2.140(2) . ?
Fe1 Cl2 2.2532(14) . ?
Fe1 Cl1 2.2790(11) . ?
N1 C21 1.456(3) . ?
N1 P1 1.598(2) . ?
N2 C1 1.340(3) . ?
N2 C3 1.391(3) . ?
N3 C1 1.358(3) . ?
N3 C2 1.380(3) . ?
N3 C4 1.468(3) . ?
P1 C15 1.806(3) . ?
P1 C1 1.807(2) . ?
P1 C9 1.828(3) . ?
C2 C3 1.362(4) . ?
C3 C5 1.516(4) . ?
C5 C7 1.501(5) . ?
C5 C8 1.516(5) . ?
C5 C6 1.520(4) . ?
C9 C14 1.389(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.391(5) . ?
C11 C12 1.372(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.403(5) . ?
C15 C20 1.397(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.392(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.390(4) . ?
C21 C26 1.412(4) . ?
C21 C22 1.416(3) . ?
C22 C23 1.400(4) . ?
C22 C27 1.521(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.396(4) . ?
C26 C30 1.530(3) . ?
C27 C29 1.533(4) . ?
C27 C28 1.545(4) . ?
C30 C31 1.528(4) . ?
C30 C32 1.544(4) . ?
