#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300601.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_4300601
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic060100r
_journal_year                    2006
_chemical_formula_sum            'C24 H37 B F4 Fe N8 O3 S2'
_chemical_formula_weight         692.38
_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                99.50(2)
_cell_angle_beta                 108.49(2)
_cell_angle_gamma                111.33(2)
_cell_formula_units_Z            2
_cell_length_a                   11.819(3)
_cell_length_b                   12.073(4)
_cell_length_c                   12.685(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1516.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.510
_cod_database_code               4300601
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
Fe1 Fe 0.27574(8) 0.48445(9) 0.56609(7) 0.0396(3) Uani 1 1 d . . .
O1 O 0.2828(3) 0.6043(3) 0.4809(3) 0.0320(8) Uani 1 1 d . . .
O2 O -0.1536(4) 0.2615(4) 0.5877(4) 0.0495(11) Uani 1 1 d . . .
O3 O 0.6823(4) 0.4292(4) 0.7125(3) 0.0440(10) Uani 1 1 d . . .
N12 N -0.1394(5) 0.2310(5) 0.3644(4) 0.0434(13) Uani 1 1 d . . .
N11 N 0.0697(5) 0.3728(5) 0.4482(4) 0.0425(12) Uani 1 1 d . . .
N22 N 0.0704(5) 0.4501(5) 0.7907(4) 0.0411(12) Uani 1 1 d . . .
N21 N 0.1957(5) 0.4826(5) 0.6926(4) 0.0387(12) Uani 1 1 d . . .
N32 N 0.4341(5) 0.2172(5) 0.5580(5) 0.0464(13) Uani 1 1 d . . .
N31 N 0.3363(5) 0.3410(5) 0.5409(4) 0.0430(13) Uani 1 1 d . . .
N42 N 0.6871(5) 0.6621(5) 0.8094(4) 0.0420(12) Uani 1 1 d . . .
N41 N 0.4806(5) 0.5944(5) 0.6812(5) 0.0445(12) Uani 1 1 d . . .
S1 S 0.06622(19) 0.02842(17) 0.71645(16) 0.0574(5) Uani 1 1 d . . .
S2 S 0.40702(17) 0.31493(17) 0.95558(14) 0.0495(4) Uani 1 1 d . . .
C11 C -0.0322(6) 0.3022(5) 0.4669(5) 0.0361(14) Uani 1 1 d . . .
C12 C 0.0266(7) 0.3449(7) 0.3274(5) 0.0578(19) Uani 1 1 d . . .
H12 H 0.0778 0.3792 0.2880 0.069 Uiso 1 1 calc R . .
C13 C -0.1020(7) 0.2595(7) 0.2775(5) 0.0532(17) Uani 1 1 d . . .
H13 H -0.1559 0.2259 0.1976 0.064 Uiso 1 1 calc R . .
C14 C -0.2675(7) 0.1374(7) 0.3411(7) 0.071(2) Uani 1 1 d . . .
H14A H -0.2585 0.0719 0.3715 0.107 Uiso 1 1 calc R . .
H14B H -0.3200 0.1032 0.2580 0.107 Uiso 1 1 calc R . .
H14C H -0.3106 0.1740 0.3781 0.107 Uiso 1 1 calc R . .
C21 C 0.0785(6) 0.4112(6) 0.6861(5) 0.0347(14) Uani 1 1 d . . .
C23 C 0.2627(6) 0.5695(6) 0.8010(5) 0.0427(15) Uani 1 1 d . . .
H23 H 0.3485 0.6338 0.8287 0.051 Uiso 1 1 calc R . .
C22 C 0.1887(6) 0.5499(6) 0.8613(5) 0.0482(16) Uani 1 1 d . . .
H22 H 0.2132 0.5959 0.9380 0.058 Uiso 1 1 calc R . .
C24 C -0.0376(7) 0.3967(7) 0.8290(6) 0.0549(18) Uani 1 1 d . . .
H24A H -0.0846 0.3076 0.7917 0.082 Uiso 1 1 calc R . .
H24B H -0.0982 0.4330 0.8076 0.082 Uiso 1 1 calc R . .
H24C H -0.0004 0.4149 0.9125 0.082 Uiso 1 1 calc R . .
C33 C 0.4447(6) 0.3311(6) 0.6030(5) 0.0383(14) Uani 1 1 d . . .
C31 C 0.2568(7) 0.2311(6) 0.4510(5) 0.0530(17) Uani 1 1 d . . .
H31 H 0.1753 0.2115 0.3917 0.064 Uiso 1 1 calc R . .
C32 C 0.3179(7) 0.1555(7) 0.4638(6) 0.0578(18) Uani 1 1 d . . .
H32 H 0.2846 0.0742 0.4152 0.069 Uiso 1 1 calc R . .
C34 C 0.5261(7) 0.1638(6) 0.5955(7) 0.063(2) Uani 1 1 d . . .
H34A H 0.5872 0.2098 0.6757 0.094 Uiso 1 1 calc R . .
H34B H 0.5747 0.1684 0.5471 0.094 Uiso 1 1 calc R . .
H34C H 0.4772 0.0777 0.5884 0.094 Uiso 1 1 calc R . .
C43 C 0.5746(5) 0.5593(6) 0.7333(5) 0.0368(13) Uani 1 1 d . . .
C41 C 0.5398(7) 0.7201(7) 0.7254(6) 0.0554(18) Uani 1 1 d . . .
H41 H 0.4990 0.7702 0.7025 0.066 Uiso 1 1 calc R . .
C42 C 0.6654(6) 0.7650(6) 0.8071(5) 0.0441(15) Uani 1 1 d . . .
H42 H 0.7241 0.8480 0.8518 0.053 Uiso 1 1 calc R . .
C44 C 0.8129(7) 0.6731(7) 0.8936(6) 0.0583(18) Uani 1 1 d . . .
H44A H 0.8149 0.6899 0.9710 0.088 Uiso 1 1 calc R . .
H44B H 0.8866 0.7404 0.8921 0.088 Uiso 1 1 calc R . .
H44C H 0.8192 0.5960 0.8727 0.088 Uiso 1 1 calc R . .
C1 C -0.0275(6) 0.2915(6) 0.5853(5) 0.0404(14) Uani 1 1 d . . .
C2 C 0.0106(7) 0.1820(6) 0.6006(5) 0.0504(16) Uani 1 1 d . . .
H2A H -0.0576 0.1057 0.5381 0.060 Uiso 1 1 calc R . .
H2B H 0.0936 0.2005 0.5919 0.060 Uiso 1 1 calc R . .
C3 C 0.0263(7) 0.1585(7) 0.7149(6) 0.0563(18) Uani 1 1 d . . .
H3A H -0.0557 0.1398 0.7255 0.068 Uiso 1 1 calc R . .
H3B H 0.0969 0.2327 0.7787 0.068 Uiso 1 1 calc R . .
C4 C 0.0619(9) 0.0136(8) 0.8501(7) 0.077(2) Uani 1 1 d . . .
H4A H 0.1243 0.0912 0.9116 0.115 Uiso 1 1 calc R . .
H4B H 0.0852 -0.0521 0.8662 0.115 Uiso 1 1 calc R . .
H4C H -0.0261 -0.0066 0.8460 0.115 Uiso 1 1 calc R . .
C5 C 0.5613(5) 0.4280(5) 0.7138(5) 0.0335(13) Uani 1 1 d . . .
C6 C 0.5499(5) 0.3862(5) 0.8212(4) 0.0355(13) Uani 1 1 d . . .
H6A H 0.5690 0.3145 0.8201 0.043 Uiso 1 1 calc R . .
H6B H 0.6173 0.4537 0.8922 0.043 Uiso 1 1 calc R . .
C7 C 0.4161(6) 0.3518(6) 0.8257(5) 0.0457(15) Uani 1 1 d . . .
H7A H 0.3497 0.2799 0.7577 0.055 Uiso 1 1 calc R . .
H7B H 0.3938 0.4210 0.8205 0.055 Uiso 1 1 calc R . .
C8 C 0.4312(7) 0.1760(7) 0.9402(7) 0.0616(19) Uani 1 1 d . . .
H8A H 0.3671 0.1149 0.8656 0.092 Uiso 1 1 calc R . .
H8B H 0.4198 0.1424 1.0017 0.092 Uiso 1 1 calc R . .
H8C H 0.5194 0.1961 0.9450 0.092 Uiso 1 1 calc R . .
B1 B 0.2628(9) 0.8807(9) 0.1084(8) 0.070(3) Uani 1 1 d D . .
F1 F 0.2628(6) 0.7728(5) 0.1050(5) 0.1069(19) Uani 1 1 d D A .
F1A F 0.3954(12) 0.9694(11) 0.1813(13) 0.139(4) Uani 0.50 1 d PDU A 1
F2A F 0.1899(16) 0.9191(15) 0.1459(17) 0.144(4) Uani 0.50 1 d PDU A 1
F3A F 0.2636(16) 0.9005(17) 0.0047(11) 0.161(6) Uani 0.50 1 d PDU A 1
F1B F 0.3249(16) 0.9489(15) 0.0549(15) 0.149(5) Uani 0.50 1 d PDU A 2
F2B F 0.2776(16) 0.9328(12) 0.2188(10) 0.131(4) Uani 0.50 1 d PDU A 2
F3B F 0.1331(13) 0.8562(18) 0.0500(16) 0.165(5) Uani 0.50 1 d PDU A 2
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 O1 1.938(3) . ?
Fe1 N21 2.105(5) . ?
Fe1 N31 2.116(5) . ?
Fe1 N41 2.130(5) . ?
Fe1 N11 2.150(5) . ?
O2 C1 1.411(7) . ?
O3 C5 1.431(6) . ?
N12 C11 1.353(7) . ?
N12 C13 1.361(9) . ?
N12 C14 1.420(9) . ?
N11 C11 1.317(8) . ?
N11 C12 1.389(7) . ?
N22 C22 1.354(8) . ?
N22 C21 1.377(7) . ?
N22 C24 1.476(8) . ?
N21 C21 1.306(8) . ?
N21 C23 1.360(7) . ?
N32 C32 1.338(8) . ?
N32 C33 1.343(7) . ?
N32 C34 1.452(8) . ?
N31 C33 1.334(8) . ?
N31 C31 1.363(8) . ?
N42 C43 1.353(7) . ?
N42 C42 1.360(8) . ?
N42 C44 1.474(8) . ?
N41 C41 1.344(8) . ?
N41 C43 1.349(7) . ?
S1 C4 1.749(8) . ?
S1 C3 1.798(7) . ?
S2 C8 1.791(7) . ?
S2 C7 1.801(6) . ?
C11 C1 1.514(8) . ?
C12 C13 1.345(10) . ?
C21 C1 1.533(8) . ?
C23 C22 1.319(9) . ?
C33 C5 1.517(8) . ?
C31 C32 1.354(9) . ?
C43 C5 1.505(8) . ?
C41 C42 1.351(9) . ?
C1 C2 1.567(8) . ?
C2 C3 1.490(9) . ?
C5 C6 1.555(7) . ?
C6 C7 1.504(8) . ?
B1 F2A 1.290(11) . ?
B1 F1 1.296(10) . ?
B1 F1B 1.318(12) . ?
B1 F2B 1.364(12) . ?
B1 F3B 1.365(12) . ?
B1 F3A 1.377(12) . ?
B1 F1A 1.411(12) . ?
