#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101084.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_4101084
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057665r
_journal_year                    2006
_chemical_formula_sum            'C62.25 H52.5 Cl0.5 Fe N4 P2'
_chemical_formula_weight         992.10
_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                98.742(2)
_cell_angle_beta                 95.508(2)
_cell_angle_gamma                98.512(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1235(3)
_cell_length_b                   11.9397(3)
_cell_length_c                   20.8638(6)
_cell_measurement_temperature    120(1)
_cell_volume                     2688.62(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.225
_cod_original_formula_sum        'C62.25 H52.50 Cl0.50 Fe N4 P2'
_cod_database_code               4101084
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
Cl1 Cl 0.4032(7) 0.2897(6) 0.4749(2) 0.111(2) Uani 0.25 1 d P . .
Cl2 Cl 0.3009(8) 0.0591(5) 0.4281(3) 0.116(3) Uani 0.25 1 d P . .
C70 C 0.261(2) 0.1794(19) 0.4601(12) 0.090(6) Uiso 0.25 1 d P . .
H70A H 0.2276 0.1716 0.5008 0.107 Uiso 0.25 1 calc PR . .
H70B H 0.1993 0.2012 0.4303 0.107 Uiso 0.25 1 calc PR . .
Fe1 Fe 0.32958(4) 0.28279(3) 0.79516(2) 0.02809(12) Uani 1 1 d . . .
P1 P 0.38148(7) 0.18993(6) 0.87699(4) 0.02956(17) Uani 1 1 d . . .
P2 P 0.40627(7) 0.14419(6) 0.73257(4) 0.03027(18) Uani 1 1 d . . .
N1 N 0.9830(3) 0.7015(3) 0.44315(16) 0.0606(9) Uani 1 1 d . . .
N2 N 1.1405(3) 0.8145(3) 0.85263(15) 0.0519(8) Uani 1 1 d . . .
N3 N 0.8663(3) 0.5081(3) 0.85158(16) 0.0534(8) Uani 1 1 d . . .
N4 N 0.7255(4) 0.3970(4) 0.45535(19) 0.0761(11) Uani 1 1 d . . .
C1 C 0.2332(3) 0.4074(3) 0.76262(15) 0.0347(7) Uani 1 1 d . . .
C2 C 0.3411(3) 0.4054(2) 0.73161(15) 0.0338(6) Uani 1 1 d . . .
C3 C 0.4443(3) 0.4390(2) 0.78161(15) 0.0337(7) Uani 1 1 d . . .
C4 C 0.3984(3) 0.4604(2) 0.84262(15) 0.0346(7) Uani 1 1 d . . .
C5 C 0.2677(3) 0.4402(3) 0.83172(16) 0.0370(7) Uani 1 1 d . . .
C6 C 0.1050(3) 0.3905(3) 0.72875(18) 0.0443(8) Uani 1 1 d . . .
H6A H 0.0487 0.3960 0.7607 0.066 Uiso 1 1 calc R . .
H6B H 0.0860 0.3160 0.7018 0.066 Uiso 1 1 calc R . .
H6C H 0.0983 0.4486 0.7021 0.066 Uiso 1 1 calc R . .
C7 C 0.3465(3) 0.3945(3) 0.65955(15) 0.0418(8) Uani 1 1 d . . .
H7A H 0.4297 0.3951 0.6508 0.063 Uiso 1 1 calc R . .
H7B H 0.3160 0.4577 0.6439 0.063 Uiso 1 1 calc R . .
H7C H 0.2972 0.3236 0.6378 0.063 Uiso 1 1 calc R . .
C8 C 0.5744(3) 0.4674(3) 0.76865(18) 0.0434(8) Uani 1 1 d . . .
H8A H 0.5800 0.4439 0.7231 0.065 Uiso 1 1 calc R . .
H8B H 0.6251 0.4278 0.7941 0.065 Uiso 1 1 calc R . .
H8C H 0.6016 0.5488 0.7804 0.065 Uiso 1 1 calc R . .
C9 C 0.4734(3) 0.5141(3) 0.90643(17) 0.0451(8) Uani 1 1 d . . .
H9A H 0.4210 0.5189 0.9404 0.068 Uiso 1 1 calc R . .
H9B H 0.5131 0.5898 0.9033 0.068 Uiso 1 1 calc R . .
H9C H 0.5341 0.4679 0.9165 0.068 Uiso 1 1 calc R . .
C10 C 0.1817(3) 0.4603(3) 0.88122(18) 0.0500(9) Uani 1 1 d . . .
H10A H 0.0989 0.4390 0.8605 0.075 Uiso 1 1 calc R . .
H10B H 0.1961 0.5401 0.9005 0.075 Uiso 1 1 calc R . .
H10C H 0.1948 0.4146 0.9146 0.075 Uiso 1 1 calc R . .
C11 C 0.3684(3) 0.0389(3) 0.83980(15) 0.0345(7) Uani 1 1 d . . .
H11A H 0.4007 -0.0046 0.8712 0.041 Uiso 1 1 calc R . .
H11B H 0.2833 0.0059 0.8254 0.041 Uiso 1 1 calc R . .
C12 C 0.4417(3) 0.0351(3) 0.78192(15) 0.0349(7) Uani 1 1 d . . .
H12A H 0.4220 -0.0406 0.7551 0.042 Uiso 1 1 calc R . .
H12B H 0.5285 0.0492 0.7974 0.042 Uiso 1 1 calc R . .
C13 C 0.5363(3) 0.2184(3) 0.92195(14) 0.0328(6) Uani 1 1 d . . .
C14 C 0.6318(3) 0.2856(3) 0.90091(16) 0.0365(7) Uani 1 1 d . . .
H14 H 0.6172 0.3199 0.8644 0.044 Uiso 1 1 calc R . .
C15 C 0.7504(3) 0.3024(3) 0.93397(17) 0.0439(8) Uani 1 1 d . . .
H15 H 0.8144 0.3478 0.9197 0.053 Uiso 1 1 calc R . .
C16 C 0.7714(3) 0.2506(3) 0.98800(17) 0.0444(8) Uani 1 1 d . . .
H16 H 0.8499 0.2613 1.0102 0.053 Uiso 1 1 calc R . .
C17 C 0.6767(3) 0.1832(3) 1.00930(17) 0.0450(8) Uani 1 1 d . . .
H17 H 0.6918 0.1486 1.0456 0.054 Uiso 1 1 calc R . .
C18 C 0.5591(3) 0.1669(3) 0.97687(16) 0.0398(7) Uani 1 1 d . . .
H18 H 0.4955 0.1218 0.9916 0.048 Uiso 1 1 calc R . .
C19 C 0.2869(3) 0.1881(3) 0.94340(15) 0.0347(7) Uani 1 1 d . . .
C20 C 0.2947(3) 0.2872(3) 0.98883(16) 0.0414(7) Uani 1 1 d . . .
H20 H 0.3466 0.3534 0.9842 0.050 Uiso 1 1 calc R . .
C21 C 0.2263(3) 0.2893(4) 1.04129(17) 0.0513(9) Uani 1 1 d . . .
H21 H 0.2292 0.3575 1.0701 0.062 Uiso 1 1 calc R . .
C22 C 0.1544(3) 0.1904(4) 1.05037(19) 0.0551(10) Uani 1 1 d . . .
H22 H 0.1093 0.1911 1.0857 0.066 Uiso 1 1 calc R . .
C23 C 0.1494(4) 0.0895(4) 1.00679(19) 0.0559(10) Uani 1 1 d . . .
H23 H 0.1029 0.0220 1.0138 0.067 Uiso 1 1 calc R . .
C24 C 0.2133(3) 0.0884(3) 0.95249(18) 0.0466(8) Uani 1 1 d . . .
H24 H 0.2068 0.0211 0.9224 0.056 Uiso 1 1 calc R . .
C25 C 0.2997(3) 0.0630(3) 0.66334(14) 0.0359(7) Uani 1 1 d . . .
C26 C 0.1918(3) 0.0995(3) 0.64328(16) 0.0434(8) Uani 1 1 d . . .
H26 H 0.1713 0.1660 0.6659 0.052 Uiso 1 1 calc R . .
C27 C 0.1139(4) 0.0370(3) 0.58938(19) 0.0602(11) Uani 1 1 d . . .
H27 H 0.0413 0.0617 0.5763 0.072 Uiso 1 1 calc R . .
C28 C 0.1434(5) -0.0606(3) 0.55558(19) 0.0642(12) Uani 1 1 d . . .
H28 H 0.0913 -0.1017 0.5194 0.077 Uiso 1 1 calc R . .
C29 C 0.2512(5) -0.0985(3) 0.57519(18) 0.0620(12) Uani 1 1 d . . .
H29 H 0.2708 -0.1653 0.5526 0.074 Uiso 1 1 calc R . .
C30 C 0.3292(4) -0.0361(3) 0.62869(17) 0.0477(8) Uani 1 1 d . . .
H30 H 0.4019 -0.0609 0.6415 0.057 Uiso 1 1 calc R . .
C31 C 0.5470(3) 0.1753(3) 0.69474(16) 0.0370(7) Uani 1 1 d . . .
C32 C 0.5416(4) 0.1892(3) 0.62993(18) 0.0497(9) Uani 1 1 d . . .
H32 H 0.4662 0.1804 0.6047 0.060 Uiso 1 1 calc R . .
C33 C 0.6494(5) 0.2164(4) 0.6024(2) 0.0671(12) Uani 1 1 d . . .
H33 H 0.6452 0.2276 0.5592 0.080 Uiso 1 1 calc R . .
C34 C 0.7611(4) 0.2269(4) 0.6384(3) 0.0710(13) Uani 1 1 d . . .
H34 H 0.8324 0.2430 0.6193 0.085 Uiso 1 1 calc R . .
C35 C 0.7677(4) 0.2137(3) 0.7026(2) 0.0607(11) Uani 1 1 d . . .
H35 H 0.8437 0.2210 0.7270 0.073 Uiso 1 1 calc R . .
C36 C 0.6620(3) 0.1896(3) 0.73123(19) 0.0457(8) Uani 1 1 d . . .
H36 H 0.6675 0.1829 0.7752 0.055 Uiso 1 1 calc R . .
C37 C 0.1799(3) 0.1867(3) 0.79552(15) 0.0350(7) Uani 1 1 d . . .
C38 C 0.0821(3) 0.1253(3) 0.79639(16) 0.0393(7) Uani 1 1 d . . .
C39 C -0.0318(3) 0.0491(3) 0.79383(17) 0.0381(7) Uani 1 1 d . . .
C40 C -0.1121(3) 0.0659(3) 0.84058(16) 0.0389(7) Uani 1 1 d . . .
H40 H -0.0912 0.1266 0.8754 0.047 Uiso 1 1 calc R . .
C41 C -0.2228(3) -0.0072(3) 0.83524(16) 0.0379(7) Uani 1 1 d . . .
H41 H -0.2752 0.0050 0.8668 0.046 Uiso 1 1 calc R . .
C42 C -0.2575(3) -0.0991(3) 0.78346(16) 0.0363(7) Uani 1 1 d . . .
C43 C -0.1759(3) -0.1159(3) 0.73829(18) 0.0425(8) Uani 1 1 d . . .
H43 H -0.1964 -0.1774 0.7039 0.051 Uiso 1 1 calc R . .
C44 C -0.0649(3) -0.0440(3) 0.74270(18) 0.0442(8) Uani 1 1 d . . .
H44 H -0.0120 -0.0577 0.7115 0.053 Uiso 1 1 calc R . .
C45 C -0.3795(3) -0.1729(2) 0.77538(16) 0.0358(7) Uani 1 1 d . . .
C46 C -0.4416(3) -0.1935(3) 0.82884(17) 0.0396(7) Uani 1 1 d . . .
H46 H -0.4026 -0.1666 0.8710 0.048 Uiso 1 1 calc R . .
C47 C -0.5607(3) -0.2537(3) 0.81991(19) 0.0433(8) Uani 1 1 d . . .
H47 H -0.6006 -0.2659 0.8561 0.052 Uiso 1 1 calc R . .
C48 C -0.6200(3) -0.2955(3) 0.75790(19) 0.0462(8) Uani 1 1 d . . .
H48 H -0.7000 -0.3346 0.7521 0.055 Uiso 1 1 calc R . .
C49 C -0.5592(3) -0.2788(3) 0.70421(19) 0.0448(8) Uani 1 1 d . . .
H49 H -0.5981 -0.3082 0.6623 0.054 Uiso 1 1 calc R . .
C50 C -0.4404(3) -0.2181(3) 0.71280(17) 0.0406(7) Uani 1 1 d . . .
H50 H -0.4007 -0.2073 0.6764 0.049 Uiso 1 1 calc R . .
C51 C 0.9101(4) 0.5871(3) 0.58082(18) 0.0604(11) Uani 1 1 d . . .
C52 C 1.0029(4) 0.6763(3) 0.61367(17) 0.0500(9) Uani 1 1 d . . .
H52 H 1.0496 0.7216 0.5896 0.060 Uiso 1 1 calc R . .
C53 C 1.0258(3) 0.6976(3) 0.68080(16) 0.0415(7) Uani 1 1 d . . .
H53 H 1.0880 0.7565 0.7013 0.050 Uiso 1 1 calc R . .
C54 C 0.9558(3) 0.6309(3) 0.71892(16) 0.0371(7) Uani 1 1 d . . .
C55 C 0.8637(3) 0.5415(3) 0.68563(17) 0.0444(8) Uani 1 1 d . . .
H55 H 0.8167 0.4961 0.7096 0.053 Uiso 1 1 calc R . .
C56 C 0.8419(4) 0.5201(3) 0.61915(18) 0.0590(11) Uani 1 1 d . . .
H56 H 0.7807 0.4602 0.5987 0.071 Uiso 1 1 calc R . .
C57 C 0.8853(6) 0.5629(4) 0.5117(2) 0.094(2) Uani 1 1 d . . .
C58 C 0.9438(4) 0.6381(3) 0.47296(17) 0.0520(9) Uani 1 1 d . . .
C59 C 0.7985(5) 0.4710(3) 0.47931(19) 0.0637(12) Uani 1 1 d . . .
C60 C 0.9793(3) 0.6500(3) 0.78832(15) 0.0369(7) Uani 1 1 d . . .
C61 C 1.0681(3) 0.7407(3) 0.82360(15) 0.0393(7) Uani 1 1 d . . .
C62 C 0.9168(3) 0.5738(3) 0.82390(16) 0.0382(7) Uani 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
Cl1 C70 1.87(2) . ?
Cl2 C70 1.63(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
Fe1 C37 1.878(3) . ?
Fe1 C1 2.113(3) . ?
Fe1 C2 2.118(3) . ?
Fe1 C5 2.153(3) . ?
Fe1 C3 2.170(3) . ?
Fe1 C4 2.190(3) . ?
Fe1 P1 2.2479(9) . ?
Fe1 P2 2.2686(9) . ?
P1 C19 1.819(3) . ?
P1 C11 1.831(3) . ?
P1 C13 1.838(3) . ?
P2 C25 1.827(3) . ?
P2 C31 1.835(3) . ?
P2 C12 1.843(3) . ?
N1 C58 1.117(5) . ?
N2 C61 1.152(4) . ?
N3 C62 1.155(4) . ?
N4 C59 1.125(5) . ?
C1 C2 1.419(5) . ?
C1 C5 1.434(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.440(4) . ?
C2 C7 1.497(4) . ?
C3 C4 1.418(5) . ?
C3 C8 1.498(4) . ?
C4 C5 1.429(4) . ?
C4 C9 1.499(4) . ?
C5 C10 1.490(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.382(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.401(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 C24 1.391(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 C30 1.390(5) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.384(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.367(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.222(4) . ?
C38 C39 1.438(4) . ?
C39 C40 1.396(5) . ?
C39 C44 1.397(5) . ?
C40 C41 1.385(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.398(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 C45 1.484(4) . ?
C43 C44 1.382(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.401(5) . ?
C45 C46 1.401(5) . ?
C46 C47 1.391(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.378(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.391(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.409(5) . ?
C51 C56 1.409(5) . ?
C51 C57 1.419(6) . ?
C52 C53 1.377(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.414(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.410(5) . ?
C54 C60 1.423(4) . ?
C55 C56 1.363(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C59 1.389(6) . ?
C57 C58 1.424(6) . ?
C60 C62 1.406(4) . ?
C60 C61 1.411(4) . ?
