#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100946.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_4100946
loop_
_publ_author_name
'Ilia A. Guzei'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H39 B Fe N2 O5 Si'
_chemical_formula_weight         566.35
_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                96.9350(10)
_cell_angle_beta                 92.9950(10)
_cell_angle_gamma                107.6400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5502(9)
_cell_length_b                   11.3979(9)
_cell_length_c                   14.2293(12)
_cell_measurement_temperature    193(2)
_cell_volume                     1611.5(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100946
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 0.41205(6) 0.09337(5) 0.21685(4) 0.0261(3) Uani 1 1 d . . .
Si1 Si 0.40364(14) -0.07499(12) 0.29639(10) 0.0353(4) Uani 1 1 d . . .
O1 O 0.5823(4) -0.0018(3) 0.0946(3) 0.0529(10) Uani 1 1 d . . .
O2 O 0.1724(4) -0.0854(4) 0.1151(3) 0.0603(11) Uani 1 1 d . . .
O3 O 0.6593(3) 0.3640(3) 0.1904(2) 0.0285(7) Uani 1 1 d . . .
O4 O 0.7872(5) 0.6701(4) 0.1522(3) 0.0649(12) Uani 1 1 d . . .
O5 O 0.7930(4) 0.6372(3) 0.3023(3) 0.0468(9) Uani 1 1 d . . .
N1 N 0.4135(4) 0.2777(3) 0.2024(3) 0.0266(8) Uani 1 1 d . . .
N2 N 0.8899(4) 0.1126(4) 0.1763(3) 0.0389(10) Uani 1 1 d . . .
B1 B 0.5544(5) 0.2973(4) 0.2361(4) 0.0278(11) Uani 1 1 d . . .
C5 C 0.3335(5) 0.2260(4) 0.2725(3) 0.0307(10) Uani 1 1 d . . .
H5 H 0.2358 0.2148 0.2728 0.037 Uiso 1 1 calc R . .
C4 C 0.4119(5) 0.2026(4) 0.3455(3) 0.0335(11) Uani 1 1 d . . .
H4 H 0.3785 0.1700 0.4047 0.040 Uiso 1 1 calc R . .
C3 C 0.5451(5) 0.2325(4) 0.3234(3) 0.0292(10) Uani 1 1 d . . .
H3 H 0.6216 0.2226 0.3628 0.035 Uiso 1 1 calc R . .
C6 C 0.3606(4) 0.3237(4) 0.1185(3) 0.0315(11) Uani 1 1 d . . .
C7 C 0.4005(6) 0.4646(5) 0.1423(4) 0.0502(14) Uani 1 1 d . . .
H7A H 0.3580 0.4867 0.1985 0.075 Uiso 1 1 calc R . .
H7B H 0.3714 0.4991 0.0884 0.075 Uiso 1 1 calc R . .
H7C H 0.4978 0.4988 0.1555 0.075 Uiso 1 1 calc R . .
C8 C 0.2098(5) 0.2697(5) 0.1004(4) 0.0472(13) Uani 1 1 d . . .
H8A H 0.1840 0.1787 0.0933 0.071 Uiso 1 1 calc R . .
H8B H 0.1797 0.2952 0.0421 0.071 Uiso 1 1 calc R . .
H8C H 0.1684 0.3003 0.1542 0.071 Uiso 1 1 calc R . .
C9 C 0.4243(5) 0.2869(5) 0.0317(4) 0.0454(13) Uani 1 1 d . . .
H9A H 0.5217 0.3177 0.0448 0.068 Uiso 1 1 calc R . .
H9B H 0.3974 0.3230 -0.0221 0.068 Uiso 1 1 calc R . .
H9C H 0.3949 0.1960 0.0162 0.068 Uiso 1 1 calc R . .
C10 C 0.5180(5) 0.0387(4) 0.1438(4) 0.0364(12) Uani 1 1 d . . .
C11 C 0.2675(5) -0.0115(5) 0.1563(4) 0.0385(12) Uani 1 1 d . . .
C12 C 0.2576(6) -0.1153(5) 0.3683(4) 0.0503(14) Uani 1 1 d . . .
H12A H 0.2598 -0.1851 0.4017 0.075 Uiso 1 1 calc R . .
H12B H 0.1747 -0.1388 0.3262 0.075 Uiso 1 1 calc R . .
H12C H 0.2616 -0.0431 0.4147 0.075 Uiso 1 1 calc R . .
C13 C 0.3897(6) -0.2224(5) 0.2147(4) 0.0506(14) Uani 1 1 d . . .
H13A H 0.3849 -0.2898 0.2525 0.076 Uiso 1 1 calc R . .
H13B H 0.4682 -0.2093 0.1786 0.076 Uiso 1 1 calc R . .
H13C H 0.3088 -0.2448 0.1707 0.076 Uiso 1 1 calc R . .
C14 C 0.5583(6) -0.0441(5) 0.3790(4) 0.0513(14) Uani 1 1 d . . .
H14A H 0.5670 0.0282 0.4268 0.077 Uiso 1 1 calc R . .
H14B H 0.6367 -0.0272 0.3427 0.077 Uiso 1 1 calc R . .
H14C H 0.5520 -0.1170 0.4108 0.077 Uiso 1 1 calc R . .
C15 C 0.7923(4) 0.3963(4) 0.2374(3) 0.0305(10) Uani 1 1 d . . .
H15 H 0.7881 0.4238 0.3063 0.037 Uiso 1 1 calc R . .
C16 C 0.8443(4) 0.2881(4) 0.2304(3) 0.0307(10) Uani 1 1 d . . .
C17 C 0.9075(5) 0.2495(4) 0.3080(4) 0.0349(11) Uani 1 1 d . . .
C18 C 0.9433(5) 0.2954(5) 0.4047(4) 0.0439(13) Uani 1 1 d . . .
H18 H 0.9256 0.3685 0.4318 0.053 Uiso 1 1 calc R . .
C19 C 1.0042(6) 0.2333(6) 0.4597(4) 0.0538(15) Uani 1 1 d . . .
H19 H 1.0282 0.2640 0.5253 0.065 Uiso 1 1 calc R . .
C20 C 1.0316(6) 0.1269(6) 0.4217(5) 0.0562(16) Uani 1 1 d . . .
H20 H 1.0752 0.0872 0.4617 0.067 Uiso 1 1 calc R . .
C21 C 0.9972(5) 0.0769(5) 0.3272(4) 0.0478(14) Uani 1 1 d . . .
H21 H 1.0152 0.0034 0.3014 0.057 Uiso 1 1 calc R . .
C22 C 0.9347(5) 0.1397(5) 0.2716(4) 0.0373(12) Uani 1 1 d . . .
C23 C 0.8372(5) 0.2020(4) 0.1537(3) 0.0347(11) Uani 1 1 d . . .
H23 H 0.8000 0.2039 0.0919 0.042 Uiso 1 1 calc R . .
C24 C 0.8857(6) -0.0007(5) 0.1132(4) 0.0527(15) Uani 1 1 d . . .
H24A H 0.8238 -0.0732 0.1349 0.079 Uiso 1 1 calc R . .
H24B H 0.9752 -0.0097 0.1143 0.079 Uiso 1 1 calc R . .
H24C H 0.8552 0.0051 0.0482 0.079 Uiso 1 1 calc R . .
C25 C 0.8773(5) 0.5098(4) 0.1947(4) 0.0357(11) Uani 1 1 d . . .
C26 C 1.0180(5) 0.5558(5) 0.2474(5) 0.0581(16) Uani 1 1 d . . .
H26A H 1.0689 0.6345 0.2273 0.087 Uiso 1 1 calc R . .
H26B H 1.0637 0.4936 0.2324 0.087 Uiso 1 1 calc R . .
H26C H 1.0113 0.5686 0.3161 0.087 Uiso 1 1 calc R . .
C27 C 0.8822(7) 0.4784(6) 0.0881(5) 0.0611(17) Uani 1 1 d . . .
H27A H 0.7911 0.4417 0.0573 0.092 Uiso 1 1 calc R . .
H27B H 0.9319 0.4188 0.0766 0.092 Uiso 1 1 calc R . .
H27C H 0.9269 0.5544 0.0620 0.092 Uiso 1 1 calc R . .
C28 C 0.8142(5) 0.6138(5) 0.2112(4) 0.0403(12) Uani 1 1 d . . .
C29 C 0.7344(6) 0.7354(6) 0.3253(5) 0.0586(16) Uani 1 1 d . . .
H29A H 0.7918 0.8130 0.3073 0.088 Uiso 1 1 calc R . .
H29B H 0.7259 0.7469 0.3938 0.088 Uiso 1 1 calc R . .
H29C H 0.6458 0.7128 0.2905 0.088 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 C11 1.734(5) . ?
Fe1 C10 1.762(5) . ?
Fe1 C5 2.034(4) . ?
Fe1 C4 2.087(5) . ?
Fe1 N1 2.131(3) . ?
Fe1 C3 2.152(4) . ?
Fe1 Si1 2.3244(14) . ?
Fe1 B1 2.328(5) . ?
Si1 C12 1.865(6) . ?
Si1 C14 1.876(6) . ?
Si1 C13 1.886(5) . ?
O1 C10 1.151(6) . ?
O2 C11 1.170(6) . ?
O3 B1 1.383(6) . ?
O3 C15 1.442(5) . ?
O4 C28 1.189(6) . ?
O5 C28 1.337(7) . ?
O5 C29 1.447(6) . ?
N1 C5 1.408(6) . ?
N1 B1 1.480(6) . ?
N1 C6 1.507(6) . ?
N2 C23 1.361(6) . ?
N2 C22 1.379(7) . ?
N2 C24 1.469(7) . ?
B1 C3 1.513(7) . ?
C5 C4 1.394(7) . ?
C4 C3 1.404(7) . ?
C6 C9 1.512(7) . ?
C6 C8 1.517(7) . ?
C6 C7 1.521(7) . ?
C15 C16 1.489(7) . ?
C15 C25 1.546(6) . ?
C16 C23 1.359(7) . ?
C16 C17 1.441(7) . ?
C17 C18 1.400(7) . ?
C17 C22 1.411(7) . ?
C18 C19 1.373(8) . ?
C19 C20 1.384(9) . ?
C20 C21 1.379(9) . ?
C21 C22 1.394(7) . ?
C25 C27 1.523(8) . ?
C25 C28 1.527(7) . ?
C25 C26 1.536(7) . ?
