#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062150.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_4062150
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C35 H37 Cl2 Fe N2 O P'
_chemical_formula_weight         659.39
_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                 99.174(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.019(5)
_cell_length_b                   17.963(9)
_cell_length_c                   21.636(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3460(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062150
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 0.24587(6) 0.57558(4) 0.14081(3) 0.0431(2) Uani 1 1 d . . .
Cl1 Cl 0.39494(12) 0.49983(7) 0.20853(6) 0.0623(4) Uani 1 1 d . . .
Cl2 Cl 0.36526(14) 0.61747(8) 0.06299(7) 0.0672(4) Uani 1 1 d . . .
P1 P -0.02292(11) 0.64067(6) 0.19823(5) 0.0380(3) Uani 1 1 d . . .
N1 N 0.1329(3) 0.66190(18) 0.17609(15) 0.0369(8) Uani 1 1 d . . .
N2 N 0.0203(3) 0.52186(19) 0.12800(16) 0.0388(9) Uani 1 1 d . . .
C1 C -0.0872(4) 0.5568(2) 0.15444(19) 0.0380(11) Uani 1 1 d . . .
C2 C -0.2282(5) 0.5274(3) 0.1543(2) 0.0492(12) Uani 1 1 d . . .
H2A H -0.2982 0.5524 0.1738 0.059 Uiso 1 1 calc R . .
C3 C -0.2642(5) 0.4600(3) 0.1247(2) 0.0552(13) Uani 1 1 d . . .
H3A H -0.3601 0.4401 0.1225 0.066 Uiso 1 1 calc R . .
C4 C -0.1561(5) 0.4233(3) 0.0987(2) 0.0523(12) Uani 1 1 d . . .
H4A H -0.1779 0.3776 0.0791 0.063 Uiso 1 1 calc R . .
C5 C -0.0139(5) 0.4543(2) 0.1016(2) 0.0425(11) Uani 1 1 d . . .
C6 C 0.1075(5) 0.4134(2) 0.0762(2) 0.0439(11) Uani 1 1 d . . .
C7 C 0.1399(6) 0.3391(3) 0.0939(2) 0.0578(13) Uani 1 1 d . . .
H7A H 0.0827 0.3147 0.1198 0.069 Uiso 1 1 calc R . .
C8 C 0.2573(7) 0.3023(3) 0.0728(3) 0.0712(16) Uani 1 1 d . . .
H8A H 0.2793 0.2534 0.0850 0.085 Uiso 1 1 calc R . .
C9 C 0.3414(6) 0.3375(3) 0.0339(3) 0.0662(15) Uani 1 1 d . . .
H9A H 0.4200 0.3125 0.0199 0.079 Uiso 1 1 calc R . .
C10 C 0.3089(6) 0.4101(3) 0.0155(2) 0.0607(14) Uani 1 1 d . . .
H10A H 0.3656 0.4338 -0.0110 0.073 Uiso 1 1 calc R . .
C11 C 0.1935(5) 0.4476(3) 0.0361(2) 0.0509(12) Uani 1 1 d . . .
H11A H 0.1725 0.4964 0.0232 0.061 Uiso 1 1 calc R . .
C12 C -0.1611(4) 0.7140(2) 0.1886(2) 0.0413(11) Uani 1 1 d . . .
C13 C -0.2935(5) 0.7123(3) 0.1458(2) 0.0533(13) Uani 1 1 d . . .
H13A H -0.3162 0.6709 0.1203 0.064 Uiso 1 1 calc R . .
C14 C -0.3922(5) 0.7722(3) 0.1410(3) 0.0702(16) Uani 1 1 d . . .
H14A H -0.4817 0.7705 0.1129 0.084 Uiso 1 1 calc R . .
C15 C -0.3566(6) 0.8343(3) 0.1782(3) 0.0717(17) Uani 1 1 d . . .
H15A H -0.4224 0.8745 0.1747 0.086 Uiso 1 1 calc R . .
C16 C -0.2246(6) 0.8374(3) 0.2204(3) 0.0642(14) Uani 1 1 d . . .
H16A H -0.2016 0.8795 0.2451 0.077 Uiso 1 1 calc R . .
C17 C -0.1276(5) 0.7780(3) 0.2258(2) 0.0516(12) Uani 1 1 d . . .
H17A H -0.0389 0.7801 0.2543 0.062 Uiso 1 1 calc R . .
C18 C -0.0125(4) 0.6069(2) 0.2788(2) 0.0426(11) Uani 1 1 d . . .
C19 C 0.0888(5) 0.5500(3) 0.2985(2) 0.0553(13) Uani 1 1 d . . .
H19A H 0.1492 0.5310 0.2712 0.066 Uiso 1 1 calc R . .
C20 C 0.1005(6) 0.5213(3) 0.3586(3) 0.0678(15) Uani 1 1 d . . .
H20A H 0.1694 0.4837 0.3716 0.081 Uiso 1 1 calc R . .
C21 C 0.0103(7) 0.5484(3) 0.3989(3) 0.0692(15) Uani 1 1 d . . .
H21A H 0.0182 0.5293 0.4393 0.083 Uiso 1 1 calc R . .
C22 C -0.0916(6) 0.6039(3) 0.3796(3) 0.0703(15) Uani 1 1 d . . .
H22A H -0.1531 0.6218 0.4069 0.084 Uiso 1 1 calc R . .
C23 C -0.1036(5) 0.6333(3) 0.3200(2) 0.0554(13) Uani 1 1 d . . .
H23A H -0.1730 0.6708 0.3074 0.066 Uiso 1 1 calc R . .
C24 C 0.1916(4) 0.7375(2) 0.1858(2) 0.0383(11) Uani 1 1 d . . .
C25 C 0.2852(4) 0.7557(3) 0.2428(2) 0.0452(12) Uani 1 1 d . . .
C26 C 0.3315(5) 0.8303(3) 0.2520(3) 0.0598(14) Uani 1 1 d . . .
H26A H 0.3929 0.8435 0.2891 0.072 Uiso 1 1 calc R . .
C27 C 0.2880(5) 0.8844(3) 0.2073(3) 0.0636(15) Uani 1 1 d . . .
H27A H 0.3156 0.9338 0.2153 0.076 Uiso 1 1 calc R . .
C28 C 0.2044(5) 0.8650(3) 0.1513(2) 0.0563(13) Uani 1 1 d . . .
H28A H 0.1798 0.9012 0.1207 0.068 Uiso 1 1 calc R . .
C29 C 0.1545(4) 0.7917(3) 0.1388(2) 0.0446(12) Uani 1 1 d . . .
C30 C 0.3405(5) 0.6982(3) 0.2924(2) 0.0544(13) Uani 1 1 d . . .
H30A H 0.2890 0.6513 0.2797 0.065 Uiso 1 1 calc R . .
C31 C 0.3049(6) 0.7185(4) 0.3580(2) 0.0810(18) Uani 1 1 d . . .
H31A H 0.1987 0.7260 0.3555 0.122 Uiso 1 1 calc R . .
H31B H 0.3571 0.7633 0.3724 0.122 Uiso 1 1 calc R . .
H31C H 0.3367 0.6787 0.3867 0.122 Uiso 1 1 calc R . .
C32 C 0.5103(5) 0.6850(3) 0.2946(3) 0.0731(16) Uani 1 1 d . . .
H32A H 0.5294 0.6714 0.2537 0.110 Uiso 1 1 calc R . .
H32B H 0.5430 0.6456 0.3236 0.110 Uiso 1 1 calc R . .
H32C H 0.5643 0.7298 0.3079 0.110 Uiso 1 1 calc R . .
C33 C 0.0650(5) 0.7755(3) 0.0742(2) 0.0540(13) Uani 1 1 d . . .
H33A H 0.0319 0.7235 0.0734 0.065 Uiso 1 1 calc R . .
C34 C 0.1609(6) 0.7863(3) 0.0220(3) 0.0807(17) Uani 1 1 d . . .
H34A H 0.2474 0.7545 0.0297 0.121 Uiso 1 1 calc R . .
H34B H 0.1927 0.8373 0.0214 0.121 Uiso 1 1 calc R . .
H34C H 0.1024 0.7739 -0.0177 0.121 Uiso 1 1 calc R . .
C35 C -0.0755(5) 0.8254(3) 0.0598(2) 0.0674(15) Uani 1 1 d . . .
H35A H -0.1370 0.8188 0.0917 0.101 Uiso 1 1 calc R . .
H35B H -0.1317 0.8119 0.0199 0.101 Uiso 1 1 calc R . .
H35C H -0.0452 0.8765 0.0588 0.101 Uiso 1 1 calc R . .
O1 O -0.3927(8) 0.5393(7) 0.4784(5) 0.288(6) Uani 1 1 d . . .
H1 H -0.477(3) 0.5672(16) 0.5186(14) 0.014(8) Uiso 1 1 d . . .
H2 H -0.458(3) 0.5040(15) 0.4354(13) 0.000(7) 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
Fe1 N1 2.067(3) . ?
Fe1 N2 2.229(3) . ?
Fe1 Cl2 2.2668(16) . ?
Fe1 Cl1 2.2754(15) . ?
P1 N1 1.602(3) . ?
P1 C12 1.802(4) . ?
P1 C1 1.825(4) . ?
P1 C18 1.833(5) . ?
N1 C24 1.460(5) . ?
N2 C1 1.355(5) . ?
N2 C5 1.356(5) . ?
C1 C2 1.376(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.371(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.495(6) . ?
C6 C11 1.395(6) . ?
C6 C7 1.406(6) . ?
C7 C8 1.387(7) . ?
C8 C9 1.374(7) . ?
C9 C10 1.382(7) . ?
C10 C11 1.372(6) . ?
C12 C13 1.390(6) . ?
C12 C17 1.408(6) . ?
C13 C14 1.389(6) . ?
C14 C15 1.383(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.373(6) . ?
C18 C23 1.388(6) . ?
C18 C19 1.393(6) . ?
C19 C20 1.388(7) . ?
C20 C21 1.373(7) . ?
C21 C22 1.376(7) . ?
C22 C23 1.382(7) . ?
C24 C29 1.409(6) . ?
C24 C25 1.417(6) . ?
C25 C26 1.408(6) . ?
C25 C30 1.515(6) . ?
C26 C27 1.383(7) . ?
C27 C28 1.366(7) . ?
C28 C29 1.404(6) . ?
C29 C33 1.527(6) . ?
C30 C31 1.547(7) . ?
C30 C32 1.543(6) . ?
C33 C35 1.543(6) . ?
C33 C34 1.541(7) . ?
