#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100217.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_7100217
loop_
_publ_author_name
'Elena Rybak-Akimova'
'Bruce M. Foxman'
'L.Que Junior'
'Sonia Taktak'
_publ_section_title
;
Ortho-hydroxylation of benzoic acids with hydrogen
peroxide at a non-heme iron center
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508004e
_journal_year                    2005
_chemical_formula_moiety         '2(C23 H26 Fe N4 O3), 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C46 H58 Cl2 Fe2 N8 O17'
_chemical_formula_weight         1177.60
_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                 101.599(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.874(5)
_cell_length_b                   11.407(4)
_cell_length_c                   29.333(10)
_cell_measurement_temperature    193(2)
_cell_volume                     5203(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.503
_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_H-M      'P 21/c'
_cod_database_code               7100217
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 0.09936(4) 0.19544(6) 0.14468(2) 0.02530(17) Uani 1 1 d . . .
Fe2 Fe 0.42031(4) 0.74306(6) 0.35763(2) 0.02674(18) Uani 1 1 d . . .
N1 N 0.1891(2) 0.0569(4) 0.17140(13) 0.0304(10) Uani 1 1 d . . .
N2 N 0.0591(2) 0.0506(3) 0.09729(13) 0.0274(9) Uani 1 1 d . . .
N3 N 0.1680(2) 0.2490(4) 0.09000(14) 0.0317(9) Uani 1 1 d . . .
N4 N 0.0195(3) 0.3287(4) 0.10728(14) 0.0317(10) Uani 1 1 d . . .
N5 N 0.3168(2) 0.8648(4) 0.33991(13) 0.0278(9) Uani 1 1 d . . .
N6 N 0.4218(2) 0.7475(4) 0.43220(14) 0.0370(10) Uani 1 1 d . . .
N7 N 0.3056(2) 0.6364(4) 0.35588(14) 0.0308(10) Uani 1 1 d . . .
N8 N 0.5089(2) 0.6065(4) 0.38528(14) 0.0359(10) Uani 1 1 d . . .
C1 C 0.2651(3) 0.0691(5) 0.20199(17) 0.0363(13) Uani 1 1 d . . .
H1 H 0.2854 0.1456 0.2112 0.044 Uiso 1 1 calc R . .
C2 C 0.3127(3) -0.0256(6) 0.21979(17) 0.0409(14) Uani 1 1 d . . .
H2 H 0.3655 -0.0148 0.2413 0.049 Uiso 1 1 calc R . .
C3 C 0.2847(3) -0.1359(6) 0.20685(18) 0.0429(14) Uani 1 1 d . . .
H3 H 0.3177 -0.2023 0.2192 0.051 Uiso 1 1 calc R . .
C4 C 0.2080(3) -0.1502(5) 0.17562(17) 0.0353(12) Uani 1 1 d . . .
H4 H 0.1872 -0.2262 0.1661 0.042 Uiso 1 1 calc R . .
C5 C 0.1622(3) -0.0515(5) 0.15857(16) 0.0316(12) Uani 1 1 d . . .
C6 C 0.0762(3) -0.0584(4) 0.12533(18) 0.0336(12) Uani 1 1 d . . .
H6A H 0.0758 -0.1264 0.1043 0.040 Uiso 1 1 calc R . .
H6B H 0.0301 -0.0702 0.1432 0.040 Uiso 1 1 calc R . .
C7 C -0.0334(3) 0.0528(5) 0.07513(18) 0.0403(13) Uani 1 1 d . . .
H7A H -0.0481 -0.0185 0.0566 0.060 Uiso 1 1 calc R . .
H7B H -0.0452 0.1217 0.0549 0.060 Uiso 1 1 calc R . .
H7C H -0.0679 0.0568 0.0992 0.060 Uiso 1 1 calc R . .
C8 C 0.1141(3) 0.0543(5) 0.06152(17) 0.0362(12) Uani 1 1 d . . .
H8A H 0.0862 0.0094 0.0337 0.043 Uiso 1 1 calc R . .
H8B H 0.1705 0.0176 0.0742 0.043 Uiso 1 1 calc R . .
C9 C 0.1272(3) 0.1794(5) 0.04812(17) 0.0355(12) Uani 1 1 d . . .
H9A H 0.1644 0.1814 0.0248 0.043 Uiso 1 1 calc R . .
H9B H 0.0710 0.2146 0.0339 0.043 Uiso 1 1 calc R . .
C10 C 0.2629(3) 0.2292(5) 0.1011(2) 0.0459(15) Uani 1 1 d . . .
H10A H 0.2879 0.2694 0.1302 0.069 Uiso 1 1 calc R . .
H10B H 0.2884 0.2604 0.0758 0.069 Uiso 1 1 calc R . .
H10C H 0.2747 0.1450 0.1045 0.069 Uiso 1 1 calc R . .
C11 C 0.1508(3) 0.3759(5) 0.08183(19) 0.0411(14) Uani 1 1 d . . .
H11A H 0.1626 0.3981 0.0511 0.049 Uiso 1 1 calc R . .
H11B H 0.1896 0.4219 0.1059 0.049 Uiso 1 1 calc R . .
C12 C 0.0593(3) 0.4043(5) 0.08324(17) 0.0357(12) Uani 1 1 d . . .
C13 C 0.0177(4) 0.5035(5) 0.06296(19) 0.0496(15) Uani 1 1 d . . .
H13 H 0.0464 0.5563 0.0462 0.060 Uiso 1 1 calc R . .
C14 C -0.0669(4) 0.5253(5) 0.0675(2) 0.0535(17) Uani 1 1 d . . .
H14 H -0.0964 0.5930 0.0538 0.064 Uiso 1 1 calc R . .
C15 C -0.1063(4) 0.4486(5) 0.09158(19) 0.0473(15) Uani 1 1 d . . .
H15 H -0.1638 0.4619 0.0950 0.057 Uiso 1 1 calc R . .
C16 C -0.0622(3) 0.3517(5) 0.11101(18) 0.0384(13) Uani 1 1 d . . .
H16 H -0.0904 0.2985 0.1279 0.046 Uiso 1 1 calc R . .
C17 C 0.0239(3) 0.1790(4) 0.22562(16) 0.0250(10) Uani 1 1 d . . .
C18 C -0.0297(3) 0.1179(4) 0.24964(17) 0.0304(12) Uani 1 1 d . . .
H18 H -0.0686 0.0617 0.2333 0.036 Uiso 1 1 calc R . .
C19 C -0.0283(3) 0.1361(5) 0.29607(18) 0.0353(13) Uani 1 1 d . . .
H19 H -0.0653 0.0921 0.3113 0.042 Uiso 1 1 calc R . .
C20 C 0.0268(3) 0.2180(5) 0.32073(18) 0.0389(13) Uani 1 1 d . . .
H20 H 0.0284 0.2303 0.3529 0.047 Uiso 1 1 calc R . .
C21 C 0.0798(3) 0.2821(4) 0.29753(17) 0.0347(12) Uani 1 1 d . . .
H21 H 0.1167 0.3400 0.3142 0.042 Uiso 1 1 calc R . .
C22 C 0.0805(3) 0.2641(4) 0.25080(15) 0.0253(10) Uani 1 1 d . . .
C23 C 0.1437(3) 0.3344(4) 0.23023(17) 0.0262(11) Uani 1 1 d . . .
C24 C 0.3235(3) 0.9828(5) 0.34326(17) 0.0352(12) Uani 1 1 d . . .
H24 H 0.3761 1.0170 0.3586 0.042 Uiso 1 1 calc R . .
C25 C 0.2552(4) 1.0540(5) 0.3248(2) 0.0460(15) Uani 1 1 d . . .
H25 H 0.2602 1.1368 0.3278 0.055 Uiso 1 1 calc R . .
C26 C 0.1797(3) 1.0040(6) 0.3020(2) 0.0459(15) Uani 1 1 d . . .
H26 H 0.1325 1.0521 0.2885 0.055 Uiso 1 1 calc R . .
C27 C 0.1728(3) 0.8845(5) 0.29892(18) 0.0377(13) Uani 1 1 d . . .
H27 H 0.1207 0.8493 0.2833 0.045 Uiso 1 1 calc R . .
C28 C 0.2418(3) 0.8155(5) 0.31862(16) 0.0305(11) Uani 1 1 d . . .
C29 C 0.2398(3) 0.6846(5) 0.31785(18) 0.0360(12) Uani 1 1 d . . .
H29A H 0.1822 0.6569 0.3212 0.043 Uiso 1 1 calc R . .
H29B H 0.2504 0.6562 0.2876 0.043 Uiso 1 1 calc R . .
C30 C 0.3167(3) 0.5104(5) 0.3462(2) 0.0467(15) Uani 1 1 d . . .
H30A H 0.3379 0.5023 0.3172 0.070 Uiso 1 1 calc R . .
H30B H 0.2613 0.4702 0.3431 0.070 Uiso 1 1 calc R . .
H30C H 0.3583 0.4756 0.3718 0.070 Uiso 1 1 calc R . .
C31 C 0.2816(3) 0.6547(5) 0.40186(18) 0.0398(14) Uani 1 1 d . . .
H31A H 0.2416 0.5921 0.4073 0.048 Uiso 1 1 calc R . .
H31B H 0.2517 0.7309 0.4019 0.048 Uiso 1 1 calc R . .
C32 C 0.3605(3) 0.6533(5) 0.44024(18) 0.0439(14) Uani 1 1 d . . .
H32A H 0.3438 0.6660 0.4706 0.053 Uiso 1 1 calc R . .
H32B H 0.3890 0.5759 0.4411 0.053 Uiso 1 1 calc R . .
C33 C 0.3998(4) 0.8615(6) 0.45130(19) 0.0530(16) Uani 1 1 d . . .
H33A H 0.4369 0.9231 0.4428 0.079 Uiso 1 1 calc R . .
H33B H 0.4086 0.8562 0.4853 0.079 Uiso 1 1 calc R . .
H33C H 0.3395 0.8805 0.4384 0.079 Uiso 1 1 calc R . .
C34 C 0.5107(3) 0.7152(6) 0.45569(18) 0.0477(16) Uani 1 1 d . . .
H34A H 0.5116 0.6939 0.4885 0.057 Uiso 1 1 calc R . .
H34B H 0.5496 0.7829 0.4554 0.057 Uiso 1 1 calc R . .
C35 C 0.5406(3) 0.6141(6) 0.43095(19) 0.0432(14) Uani 1 1 d . . .
C36 C 0.6002(3) 0.5330(6) 0.4530(2) 0.0539(17) Uani 1 1 d . . .
H36 H 0.6245 0.5405 0.4852 0.065 Uiso 1 1 calc R . .
C37 C 0.6235(4) 0.4419(6) 0.4277(3) 0.064(2) Uani 1 1 d . . .
H37 H 0.6628 0.3843 0.4426 0.077 Uiso 1 1 calc R . .
C38 C 0.5903(4) 0.4340(6) 0.3812(2) 0.0580(18) Uani 1 1 d . . .
H38 H 0.6064 0.3715 0.3634 0.070 Uiso 1 1 calc R . .
C39 C 0.5335(3) 0.5172(5) 0.3608(2) 0.0452(15) Uani 1 1 d . . .
H39 H 0.5105 0.5122 0.3284 0.054 Uiso 1 1 calc R . .
C40 C 0.4823(3) 0.7303(4) 0.27171(16) 0.0266(11) Uani 1 1 d . . .
C41 C 0.4772(3) 0.6751(5) 0.22890(18) 0.0351(12) Uani 1 1 d . . .
H41 H 0.4331 0.6190 0.2189 0.042 Uiso 1 1 calc R . .
C42 C 0.5349(4) 0.7002(5) 0.2007(2) 0.0454(14) Uani 1 1 d . . .
H42 H 0.5304 0.6623 0.1714 0.054 Uiso 1 1 calc R . .
C43 C 0.5990(4) 0.7809(5) 0.2156(2) 0.0462(15) Uani 1 1 d . . .
H43 H 0.6396 0.7979 0.1967 0.055 Uiso 1 1 calc R . .
C44 C 0.6050(3) 0.8368(5) 0.25725(19) 0.0388(13) Uani 1 1 d . . .
H44 H 0.6498 0.8921 0.2668 0.047 Uiso 1 1 calc R . .
C45 C 0.5469(3) 0.8149(4) 0.28633(17) 0.0286(11) Uani 1 1 d . . .
C46 C 0.5587(3) 0.8815(4) 0.33116(17) 0.0292(11) Uani 1 1 d . . .
O1 O 0.01832(19) 0.1558(3) 0.18073(11) 0.0299(8) Uani 1 1 d . . .
O2 O 0.1594(2) 0.3034(3) 0.18991(11) 0.0323(8) Uani 1 1 d . . .
O3 O 0.1809(2) 0.4181(3) 0.25144(12) 0.0361(8) Uani 1 1 d . . .
O4 O 0.42304(19) 0.7015(3) 0.29619(11) 0.0325(8) Uani 1 1 d . . .
O5 O 0.50642(19) 0.8615(3) 0.35950(11) 0.0358(9) Uani 1 1 d . . .
O6 O 0.6157(2) 0.9542(3) 0.34126(13) 0.0407(9) Uani 1 1 d . . .
Cl1 Cl 0.7362(2) 0.7098(5) 0.55786(18) 0.0488(14) Uani 0.570(11) 1 d PDU A 1
O7 O 0.7818(8) 0.7476(15) 0.6014(4) 0.150(6) Uani 0.570(11) 1 d PDU A 1
O8 O 0.7352(9) 0.7863(11) 0.5207(4) 0.100(4) Uani 0.570(11) 1 d PDU A 1
O9 O 0.6503(4) 0.6764(7) 0.5620(3) 0.064(3) Uani 0.570(11) 1 d PDU A 1
O10 O 0.7746(5) 0.5994(8) 0.5458(4) 0.078(4) Uani 0.570(11) 1 d PDU A 1
Cl1A Cl 0.7573(9) 0.7108(10) 0.5655(4) 0.139(5) Uani 0.430(11) 1 d PDU A 2
O7A O 0.7137(15) 0.751(2) 0.5963(7) 0.246(11) Uani 0.430(11) 1 d PDU A 2
O8A O 0.7541(19) 0.793(2) 0.5345(9) 0.204(12) Uani 0.430(11) 1 d PDU A 2
O9A O 0.8301(14) 0.678(2) 0.5838(8) 0.230(11) Uani 0.430(11) 1 d PDU A 2
O10A O 0.7086(17) 0.6235(18) 0.5445(8) 0.241(13) Uani 0.430(11) 1 d PDU A 2
Cl2 Cl 0.17039(7) 0.73792(12) 0.02378(5) 0.0376(3) Uani 1 1 d . . .
O11 O 0.1965(3) 0.6196(5) 0.0196(2) 0.0952(18) Uani 1 1 d . . .
O12 O 0.0791(2) 0.7444(4) 0.01463(16) 0.0661(14) Uani 1 1 d . . .
O13 O 0.2037(3) 0.7722(5) 0.07006(15) 0.0739(14) Uani 1 1 d . . .
O14 O 0.2023(3) 0.8126(5) -0.00669(17) 0.0903(18) Uani 1 1 d . . .
O15 O 0.2438(2) 0.5759(3) 0.19099(16) 0.0632(13) Uani 1 1 d . . .
H15A H 0.2172 0.5293 0.2052 0.095 Uiso 1 1 d R . .
H15B H 0.2693 0.5378 0.1733 0.095 Uiso 1 1 d R . .
O16 O 0.3762(4) 0.5773(11) 0.0756(3) 0.288(8) Uani 1 1 d . . .
H16A H 0.3753 0.5378 0.0992 0.432 Uiso 1 1 d R . .
H16B H 0.3260 0.5878 0.0594 0.432 Uiso 1 1 d R . .
O17 O 0.5362(4) 0.6443(8) 0.0826(3) 0.168(3) Uani 1 1 d . . .
H17B H 0.5461 0.6832 0.0600 0.252 Uiso 1 1 d R . .
H17A H 0.4869 0.6190 0.0764 0.252 Uiso 1 1 d 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 O1 1.877(3) . ?
Fe1 O2 1.917(3) . ?
Fe1 N4 2.136(4) . ?
Fe1 N1 2.166(4) . ?
Fe1 N2 2.172(4) . ?
Fe1 N3 2.199(4) . ?
Fe2 O4 1.872(3) . ?
Fe2 O5 1.915(3) . ?
Fe2 N5 2.134(4) . ?
Fe2 N8 2.145(4) . ?
Fe2 N6 2.184(4) . ?
Fe2 N7 2.182(4) . ?
N1 C5 1.337(6) . ?
N1 C1 1.357(6) . ?
N2 C6 1.485(6) . ?
N2 C7 1.481(5) . ?
N2 C8 1.495(6) . ?
N3 C11 1.484(7) . ?
N3 C10 1.493(6) . ?
N3 C9 1.496(6) . ?
N4 C16 1.350(6) . ?
N4 C12 1.349(6) . ?
N5 C24 1.351(6) . ?
N5 C28 1.352(6) . ?
N6 C33 1.485(7) . ?
N6 C34 1.487(6) . ?
N6 C32 1.499(7) . ?
N7 C29 1.473(6) . ?
N7 C31 1.489(6) . ?
N7 C30 1.482(7) . ?
N8 C35 1.336(6) . ?
N8 C39 1.348(7) . ?
C1 C2 1.362(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.512(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(8) . ?
C13 C14 1.398(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.354(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O1 1.328(5) . ?
C17 C18 1.396(6) . ?
C17 C22 1.424(6) . ?
C18 C19 1.373(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.502(6) . ?
C23 O3 1.225(5) . ?
C23 O2 1.306(6) . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.494(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.490(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.387(8) . ?
C36 C37 1.370(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.362(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.363(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O4 1.335(5) . ?
C40 C41 1.392(7) . ?
C40 C45 1.410(6) . ?
C41 C42 1.383(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.498(7) . ?
C46 O6 1.219(5) . ?
C46 O5 1.308(5) . ?
Cl1 O7 1.403(9) . ?
Cl1 O8 1.393(9) . ?
Cl1 O10 1.472(10) . ?
Cl1 O9 1.444(8) . ?
Cl1A O9A 1.230(16) . ?
Cl1A O8A 1.297(17) . ?
Cl1A O7A 1.325(16) . ?
Cl1A O10A 1.332(17) . ?
Cl2 O14 1.401(4) . ?
Cl2 O13 1.410(4) . ?
Cl2 O12 1.422(4) . ?
Cl2 O11 1.424(5) . ?
O15 H15A 0.8400 . ?
O15 H15B 0.8400 . ?
O16 H16A 0.8298 . ?
O16 H16B 0.8503 . ?
O17 H17B 0.8400 . ?
O17 H17A 0.8194 . ?
