#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100489.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_4100489
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051584d
_journal_year                    2005
_chemical_absolute_configuration .
_chemical_formula_moiety         'C43 H34 Fe2 N2 O3 P2 S2'
_chemical_formula_sum            'C43 H34 Fe2 N2 O3 P2 S2'
_chemical_formula_weight         864.48
_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                 97.765(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.869(4)
_cell_length_b                   13.787(6)
_cell_length_c                   29.042(12)
_cell_measurement_temperature    193(2)
_cell_volume                     3915(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.467
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100489
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
C1 C 0.2675(4) 0.1598(3) -0.04971(17) 0.032(2) Uani 1 1 d GU . .
C2 C 0.3118(4) 0.0736(3) -0.02780(12) 0.036(2) Uani 1 1 d GU . .
H2A H 0.3010 0.0634 0.0039 0.043 Uiso 1 1 calc R . .
C3 C 0.3717(4) 0.0023(3) -0.05220(17) 0.036(2) Uani 1 1 d GU . .
H3A H 0.4020 -0.0566 -0.0372 0.044 Uiso 1 1 calc R . .
C4 C 0.3875(4) 0.0172(3) -0.09852(17) 0.052(2) Uani 1 1 d GU . .
H4A H 0.4284 -0.0315 -0.1152 0.062 Uiso 1 1 calc R . .
C5 C 0.3432(5) 0.1034(4) -0.12044(12) 0.079(3) Uani 1 1 d GU . .
H5A H 0.3539 0.1135 -0.1521 0.095 Uiso 1 1 calc R . .
C6 C 0.2832(4) 0.1747(3) -0.09603(17) 0.053(2) Uani 1 1 d GU . .
H6A H 0.2530 0.2335 -0.1110 0.064 Uiso 1 1 calc R . .
C7 C 0.2452(5) 0.3642(2) -0.04450(15) 0.0252(19) Uani 1 1 d GU . .
C8 C 0.3862(4) 0.3769(3) -0.03921(14) 0.044(2) Uani 1 1 d GU . .
H8A H 0.4448 0.3272 -0.0253 0.053 Uiso 1 1 calc R . .
C9 C 0.4413(4) 0.4621(3) -0.05421(15) 0.049(2) Uani 1 1 d GU . .
H9A H 0.5376 0.4708 -0.0506 0.059 Uiso 1 1 calc R . .
C10 C 0.3554(5) 0.5347(3) -0.07450(14) 0.043(2) Uani 1 1 d GU . .
H10A H 0.3931 0.5930 -0.0847 0.051 Uiso 1 1 calc R . .
C11 C 0.2145(5) 0.5221(3) -0.07979(14) 0.051(3) Uani 1 1 d GU . .
H11A H 0.1558 0.5717 -0.0937 0.061 Uiso 1 1 calc R . .
C12 C 0.1593(3) 0.4368(3) -0.06479(15) 0.040(2) Uani 1 1 d GU . .
H12A H 0.0630 0.4281 -0.0684 0.048 Uiso 1 1 calc R . .
C13 C -0.0002(3) 0.2466(3) -0.04643(16) 0.0337(19) Uani 1 1 d GU . .
C14 C -0.0953(5) 0.3047(3) -0.02827(13) 0.040(2) Uani 1 1 d GU . .
H14A H -0.0657 0.3505 -0.0046 0.047 Uiso 1 1 calc R . .
C15 C -0.2336(5) 0.2957(3) -0.04472(18) 0.064(3) Uani 1 1 d GU . .
H15A H -0.2986 0.3354 -0.0323 0.077 Uiso 1 1 calc R . .
C16 C -0.2770(4) 0.2286(4) -0.07932(18) 0.087(4) Uani 1 1 d GU . .
H16A H -0.3715 0.2224 -0.0906 0.105 Uiso 1 1 calc R . .
C17 C -0.1819(6) 0.1705(3) -0.09748(14) 0.085(3) Uani 1 1 d GU . .
H17A H -0.2116 0.1247 -0.1211 0.102 Uiso 1 1 calc R . .
C18 C -0.0436(5) 0.1795(3) -0.08103(16) 0.059(3) Uani 1 1 d GU . .
H18A H 0.0214 0.1399 -0.0934 0.070 Uiso 1 1 calc R . .
C19 C 0.1687(4) 0.4154(2) 0.20157(19) 0.0307(19) Uani 1 1 d GU . .
C20 C 0.1333(4) 0.4695(3) 0.16138(14) 0.041(2) Uani 1 1 d GU . .
H20A H 0.0914 0.4388 0.1338 0.049 Uiso 1 1 calc R . .
C21 C 0.1592(4) 0.5686(3) 0.16155(15) 0.054(2) Uani 1 1 d GU . .
H21A H 0.1350 0.6057 0.1341 0.064 Uiso 1 1 calc R . .
C22 C 0.2204(4) 0.6136(2) 0.2019(2) 0.061(3) Uani 1 1 d GU . .
H22A H 0.2381 0.6813 0.2020 0.073 Uiso 1 1 calc R . .
C23 C 0.2558(4) 0.5594(4) 0.24210(15) 0.067(3) Uani 1 1 d GU . .
H23A H 0.2977 0.5901 0.2697 0.080 Uiso 1 1 calc R . .
C24 C 0.2300(4) 0.4603(4) 0.24193(14) 0.057(2) Uani 1 1 d GU . .
H24A H 0.2542 0.4233 0.2694 0.068 Uiso 1 1 calc R . .
C25 C 0.2062(5) 0.2310(3) 0.25084(14) 0.0337(19) Uani 1 1 d GU . .
C26 C 0.1369(4) 0.1645(3) 0.27505(17) 0.049(2) Uani 1 1 d GU . .
H26A H 0.0412 0.1555 0.2669 0.059 Uiso 1 1 calc R . .
C27 C 0.2075(6) 0.1112(3) 0.31123(16) 0.061(3) Uani 1 1 d GU . .
H27A H 0.1601 0.0658 0.3278 0.074 Uiso 1 1 calc R . .
C28 C 0.3475(6) 0.1243(3) 0.32320(14) 0.069(3) Uani 1 1 d GU . .
H28A H 0.3958 0.0879 0.3479 0.083 Uiso 1 1 calc R . .
C29 C 0.4168(4) 0.1908(4) 0.29898(18) 0.065(3) Uani 1 1 d GU . .
H29A H 0.5125 0.1998 0.3072 0.078 Uiso 1 1 calc R . .
C30 C 0.3462(5) 0.2441(3) 0.26281(17) 0.051(2) Uani 1 1 d GU . .
H30A H 0.3936 0.2895 0.2463 0.061 Uiso 1 1 calc R . .
C31 C -0.0591(3) 0.3011(3) 0.20971(17) 0.0288(19) Uani 1 1 d GU . .
C32 C -0.1673(5) 0.2666(3) 0.17838(13) 0.036(2) Uani 1 1 d GU . .
H32A H -0.1500 0.2265 0.1532 0.043 Uiso 1 1 calc R . .
C33 C -0.3009(4) 0.2908(3) 0.18384(16) 0.050(3) Uani 1 1 d GU . .
H33A H -0.3749 0.2673 0.1624 0.060 Uiso 1 1 calc R . .
C34 C -0.3264(4) 0.3495(3) 0.22063(19) 0.055(3) Uani 1 1 d GU . .
H34A H -0.4177 0.3661 0.2244 0.066 Uiso 1 1 calc R . .
C35 C -0.2181(5) 0.3840(3) 0.25196(15) 0.055(3) Uani 1 1 d GU . .
H35A H -0.2355 0.4242 0.2771 0.066 Uiso 1 1 calc R . .
C36 C -0.0845(4) 0.3598(3) 0.24650(15) 0.040(2) Uani 1 1 d GU . .
H36A H -0.0105 0.3834 0.2679 0.047 Uiso 1 1 calc R . .
C37 C 0.0050(7) 0.0802(4) 0.0515(2) 0.049(2) Uani 1 1 d U . .
H37A H -0.0034 0.0718 0.0174 0.059 Uiso 1 1 calc R . .
H37B H -0.0244 0.0189 0.0649 0.059 Uiso 1 1 calc R . .
C38 C -0.0890(6) 0.1598(4) 0.0622(2) 0.049(2) Uani 1 1 d U . .
H38A H -0.1456 0.1370 0.0857 0.059 Uiso 1 1 calc R . .
H38B H -0.1511 0.1769 0.0337 0.059 Uiso 1 1 calc R . .
C39 C 0.2971(6) 0.2890(5) 0.1288(2) 0.0304(18) Uani 1 1 d U . .
C40 C 0.2175(7) 0.3879(5) 0.0542(2) 0.0291(19) Uani 1 1 d U . .
C41 C 0.4020(7) 0.2368(5) 0.0544(2) 0.0245(18) Uani 1 1 d U . .
C42 C 0.3062(7) 0.1292(5) 0.1675(3) 0.044(2) Uani 1 1 d U . .
C43 C 0.0496(7) 0.0983(5) 0.1589(2) 0.034(2) Uani 1 1 d U . .
Fe1 Fe 0.21212(9) 0.25913(7) 0.05823(4) 0.0320(3) Uani 1 1 d U . .
Fe2 Fe 0.16760(10) 0.19565(7) 0.13714(4) 0.0359(3) Uani 1 1 d U . .
O1 O 0.3861(4) 0.3404(3) 0.14329(15) 0.0401(15) Uani 1 1 d U . .
O2 O 0.2148(5) 0.4705(3) 0.05208(17) 0.0491(16) Uani 1 1 d U . .
O3 O 0.3937(5) 0.0805(4) 0.18568(18) 0.0637(19) Uani 1 1 d U . .
N1 N 0.5186(5) 0.2253(4) 0.0556(2) 0.045(2) Uani 1 1 d U . .
N2 N -0.0160(6) 0.0358(4) 0.1704(2) 0.059(2) Uani 1 1 d U . .
P1 P 0.18015(17) 0.25352(13) -0.02027(7) 0.0303(5) Uani 1 1 d U . .
P2 P 0.11885(18) 0.28621(13) 0.19905(7) 0.0377(6) Uani 1 1 d U . .
S1 S 0.1834(2) 0.10206(12) 0.07387(7) 0.0433(6) Uani 1 1 d U . .
S2 S 0.00645(17) 0.26569(12) 0.08386(6) 0.0352(6) Uani 1 1 d U . .
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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 P1 1.829(3) . ?
C2 C3 1.3900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 P1 1.832(3) . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 P1 1.841(4) . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 P2 1.846(3) . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 P2 1.799(4) . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 P2 1.836(4) . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.496(7) . ?
C37 S1 1.817(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 S2 1.804(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O1 1.161(6) . ?
C39 Fe2 1.853(7) . ?
C39 Fe1 2.148(7) . ?
C40 O2 1.141(6) . ?
C40 Fe1 1.781(6) . ?
C41 N1 1.157(6) . ?
C41 Fe1 1.917(6) . ?
C42 O3 1.163(7) . ?
C42 Fe2 1.778(8) . ?
C43 N2 1.154(7) . ?
C43 Fe2 1.938(7) . ?
Fe1 S1 2.239(2) . ?
Fe1 S2 2.256(2) . ?
Fe1 P1 2.260(2) . ?
Fe1 Fe2 2.5461(17) . ?
Fe2 S1 2.268(2) . ?
Fe2 S2 2.278(2) . ?
Fe2 P2 2.293(2) . ?
