#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100673.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_4100673
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044077p
_journal_year                    2005
_chemical_formula_moiety         C61H54ClFeN6
_chemical_formula_sum            'C61 H54 Cl Fe N6'
_chemical_formula_weight         962.40
_chemical_name_common            Fe(TTP)(2-MeHIM)
_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                 96.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9178(3)
_cell_length_b                   22.8372(4)
_cell_length_c                   15.4107(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4861.69(16)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.315
_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               4100673
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 0.186563(14) 0.366101(8) 0.019783(12) 0.01460(6) Uani 1 1 d . . .
N1 N 0.25981(8) 0.38693(5) 0.14117(7) 0.0172(2) Uani 1 1 d . . .
N2 N 0.06802(8) 0.34240(5) 0.08249(7) 0.0155(2) Uani 1 1 d . . .
N3 N 0.12572(9) 0.31931(5) -0.08877(7) 0.0170(2) Uani 1 1 d . . .
N4 N 0.31803(8) 0.36351(5) -0.03004(7) 0.0170(2) Uani 1 1 d . . .
C(M1 C 0.42424(10) 0.40043(6) 0.09858(9) 0.0176(3) Uani 1 1 d . . .
C(M2 C 0.12679(10) 0.37554(6) 0.23278(9) 0.0161(2) Uani 1 1 d . . .
C(M3 C -0.03537(10) 0.29912(6) -0.04358(9) 0.0169(3) Uani 1 1 d . . .
C(M4 C 0.26050(10) 0.32726(6) -0.17815(9) 0.0173(3) Uani 1 1 d . . .
C(A1 C 0.35604(10) 0.40133(6) 0.15874(9) 0.0177(3) Uani 1 1 d . . .
C(A2 C 0.22169(10) 0.39003(6) 0.21977(8) 0.0176(3) Uani 1 1 d . . .
C(A3 C 0.05589(10) 0.35283(6) 0.16843(8) 0.0157(2) Uani 1 1 d . . .
C(A4 C -0.01686(10) 0.31772(6) 0.04380(9) 0.0159(2) Uani 1 1 d . . .
C(A5 C 0.03098(10) 0.30119(6) -0.10519(9) 0.0173(3) Uani 1 1 d . . .
C(A6 C 0.16440(11) 0.31410(6) -0.16624(9) 0.0176(3) Uani 1 1 d . . .
C(A7 C 0.33193(10) 0.34862(6) -0.11403(9) 0.0174(3) Uani 1 1 d . . .
C(A8 C 0.40625(10) 0.38156(6) 0.01095(9) 0.0170(3) Uani 1 1 d . . .
C(B1 C 0.37892(11) 0.41500(7) 0.25089(9) 0.0214(3) Uani 1 1 d . . .
H(B1 H 0.4403 0.4264 0.2798 0.026 Uiso 1 1 calc R . .
C(B2 C 0.29615(11) 0.40845(7) 0.28779(9) 0.0218(3) Uani 1 1 d . . .
H(B2 H 0.2885 0.4148 0.3475 0.026 Uiso 1 1 calc R . .
C(B3 C -0.03988(10) 0.33518(6) 0.18402(9) 0.0175(3) Uani 1 1 d . . .
H(B3 H -0.0667 0.3383 0.2377 0.021 Uiso 1 1 calc R . .
C(B4 C -0.08483(10) 0.31322(6) 0.10737(9) 0.0179(3) Uani 1 1 d . . .
H(B4 H -0.1487 0.2979 0.0976 0.021 Uiso 1 1 calc R . .
C(B5 C 0.00920(11) 0.28492(6) -0.19605(9) 0.0201(3) Uani 1 1 d . . .
H(B5 H -0.0513 0.2714 -0.2242 0.024 Uiso 1 1 calc R . .
C(B6 C 0.09185(11) 0.29263(6) -0.23356(9) 0.0206(3) Uani 1 1 d . . .
H(B6 H 0.1002 0.2853 -0.2928 0.025 Uiso 1 1 calc R . .
C(B7 C 0.43215(11) 0.35767(7) -0.12604(9) 0.0208(3) Uani 1 1 d . . .
H(B7 H 0.4608 0.3507 -0.1780 0.025 Uiso 1 1 calc R . .
C(B8 C 0.47768(11) 0.37809(7) -0.04895(9) 0.0206(3) Uani 1 1 d . . .
H(B8 H 0.5442 0.3882 -0.0369 0.025 Uiso 1 1 calc R . .
C11 C 0.52434(10) 0.42008(6) 0.13203(9) 0.0189(3) Uani 1 1 d . . .
C12 C 0.60051(11) 0.38079(7) 0.14748(10) 0.0234(3) Uani 1 1 d . . .
H12 H 0.5908 0.3409 0.1315 0.028 Uiso 1 1 calc R . .
C13 C 0.69123(11) 0.39934(7) 0.18629(10) 0.0261(3) Uani 1 1 d . . .
H13 H 0.7424 0.3717 0.1968 0.031 Uiso 1 1 calc R . .
C14 C 0.70792(11) 0.45743(7) 0.20984(10) 0.0243(3) Uani 1 1 d . . .
C15 C 0.54177(11) 0.47882(7) 0.15249(11) 0.0262(3) Uani 1 1 d . . .
H15 H 0.4912 0.5067 0.1402 0.031 Uiso 1 1 calc R . .
C16 C 0.63244(12) 0.49711(7) 0.19079(11) 0.0290(3) Uani 1 1 d . . .
H16 H 0.6430 0.5374 0.2042 0.035 Uiso 1 1 calc R . .
C17 C 0.80402(12) 0.47754(9) 0.25594(11) 0.0337(4) Uani 1 1 d . . .
H17A H 0.8485 0.4442 0.2639 0.050 Uiso 1 1 calc R . .
H17B H 0.7948 0.4939 0.3131 0.050 Uiso 1 1 calc R . .
H17C H 0.8312 0.5076 0.2207 0.050 Uiso 1 1 calc R . .
C21 C 0.09911(10) 0.38208(6) 0.32325(9) 0.0180(3) Uani 1 1 d . . .
C22 C 0.12598(11) 0.34018(7) 0.38700(9) 0.0226(3) Uani 1 1 d . . .
H22 H 0.1640 0.3076 0.3735 0.027 Uiso 1 1 calc R . .
C23 C 0.09789(12) 0.34524(7) 0.47035(10) 0.0260(3) Uani 1 1 d . . .
H23 H 0.1175 0.3162 0.5130 0.031 Uiso 1 1 calc R . .
C24 C 0.04161(11) 0.39204(7) 0.49216(9) 0.0246(3) Uani 1 1 d . . .
C25 C 0.01460(11) 0.43381(7) 0.42828(9) 0.0246(3) Uani 1 1 d . . .
H25 H -0.0245 0.4660 0.4414 0.029 Uiso 1 1 calc R . .
C26 C 0.04391(11) 0.42929(7) 0.34522(9) 0.0223(3) Uani 1 1 d . . .
H26 H 0.0259 0.4589 0.3031 0.027 Uiso 1 1 calc R . .
C27 C 0.00983(14) 0.39711(9) 0.58200(11) 0.0376(4) Uani 1 1 d . . .
H27A H 0.0354 0.3639 0.6180 0.056 Uiso 1 1 calc R . .
H27B H -0.0610 0.3969 0.5771 0.056 Uiso 1 1 calc R . .
H27C H 0.0345 0.4338 0.6093 0.056 Uiso 1 1 calc R . .
C31 C -0.13429(10) 0.27560(6) -0.07379(9) 0.0189(3) Uani 1 1 d . . .
C32 C -0.14925(12) 0.21612(7) -0.08899(11) 0.0271(3) Uani 1 1 d . . .
H32 H -0.0962 0.1898 -0.0800 0.033 Uiso 1 1 calc R . .
C33 C -0.24165(13) 0.19493(8) -0.11728(12) 0.0340(4) Uani 1 1 d . . .
H33 H -0.2507 0.1541 -0.1266 0.041 Uiso 1 1 calc R . .
C34 C -0.32078(12) 0.23217(9) -0.13212(11) 0.0341(4) Uani 1 1 d . . .
C35 C -0.30477(12) 0.29166(9) -0.11780(12) 0.0355(4) Uani 1 1 d . . .
H35 H -0.3575 0.3182 -0.1280 0.043 Uiso 1 1 calc R . .
C36 C -0.21361(12) 0.31290(8) -0.08902(11) 0.0292(3) Uani 1 1 d . . .
H36 H -0.2048 0.3537 -0.0794 0.035 Uiso 1 1 calc R . .
C37 C -0.42082(13) 0.20972(11) -0.16401(15) 0.0529(6) Uani 1 1 d . . .
H37A H -0.4187 0.1671 -0.1706 0.079 Uiso 1 1 calc R . .
H37B H -0.4436 0.2277 -0.2206 0.079 Uiso 1 1 calc R . .
H37C H -0.4651 0.2198 -0.1216 0.079 Uiso 1 1 calc R . .
C41 C 0.29026(11) 0.31726(6) -0.26734(9) 0.0190(3) Uani 1 1 d . . .
C42 C 0.32407(13) 0.26325(7) -0.29115(10) 0.0273(3) Uani 1 1 d . . .
H42 H 0.3271 0.2315 -0.2511 0.033 Uiso 1 1 calc R . .
C43 C 0.35361(13) 0.25526(7) -0.37347(10) 0.0289(3) Uani 1 1 d . . .
H43 H 0.3773 0.2181 -0.3884 0.035 Uiso 1 1 calc R . .
C44 C 0.34920(12) 0.30016(7) -0.43393(10) 0.0266(3) Uani 1 1 d . . .
C45 C 0.31397(14) 0.35394(7) -0.41028(10) 0.0294(4) Uani 1 1 d . . .
H45 H 0.3099 0.3854 -0.4509 0.035 Uiso 1 1 calc R . .
C46 C 0.28467(12) 0.36252(7) -0.32841(10) 0.0251(3) Uani 1 1 d . . .
H46 H 0.2605 0.3997 -0.3138 0.030 Uiso 1 1 calc R . .
C47 C 0.38074(16) 0.29078(9) -0.52309(11) 0.0410(5) Uani 1 1 d . . .
H47A H 0.4032 0.2504 -0.5279 0.061 Uiso 1 1 calc R . .
H47B H 0.4336 0.3178 -0.5312 0.061 Uiso 1 1 calc R . .
H47C H 0.3260 0.2981 -0.5681 0.061 Uiso 1 1 calc R . .
N5 N 0.13263(9) 0.44775(5) -0.03493(8) 0.0219(3) Uani 1 1 d . . .
N6 N 0.10201(10) 0.53946(6) -0.07009(8) 0.0240(3) Uani 1 1 d . . .
H6 H 0.1098 0.5776 -0.0741 0.029 Uiso 1 1 calc R . .
C1 C 0.16633(12) 0.50177(7) -0.02837(10) 0.0238(3) Uani 1 1 d . . .
C2 C 0.02154(12) 0.50803(7) -0.10566(10) 0.0265(3) Uani 1 1 d . . .
H2 H -0.0355 0.5230 -0.1382 0.032 Uiso 1 1 calc R . .
C3 C 0.04130(12) 0.45179(7) -0.08440(10) 0.0247(3) Uani 1 1 d . . .
H3 H -0.0004 0.4196 -0.1005 0.030 Uiso 1 1 calc R . .
C4 C 0.26119(13) 0.51962(8) 0.01786(11) 0.0306(3) Uani 1 1 d . . .
H4A H 0.2584 0.5190 0.0811 0.046 Uiso 1 1 calc R . .
H4B H 0.2768 0.5593 -0.0002 0.046 Uiso 1 1 calc R . .
H4C H 0.3113 0.4924 0.0034 0.046 Uiso 1 1 calc R . .
C1S C 0.27223(17) 0.52338(11) 0.50213(15) 0.0529(6) Uani 1 1 d . . .
H1SA H 0.2336 0.5506 0.5328 0.079 Uiso 1 1 calc R . .
H1SB H 0.2558 0.4830 0.5162 0.079 Uiso 1 1 calc R . .
H1SC H 0.2583 0.5296 0.4389 0.079 Uiso 1 1 calc R . .
C2S C 0.37981(17) 0.53417(10) 0.53098(14) 0.0479(5) Uani 1 1 d . . .
H2SA H 0.3952 0.5753 0.5180 0.057 Uiso 1 1 calc R . .
H2SB H 0.3927 0.5288 0.5951 0.057 Uiso 1 1 calc R . .
C3S C 0.44670(15) 0.49417(9) 0.48719(13) 0.0409(4) Uani 1 1 d . . .
H3SA H 0.4328 0.4531 0.5019 0.049 Uiso 1 1 calc R . .
H3SB H 0.4320 0.4985 0.4230 0.049 Uiso 1 1 calc R . .
Cl2S Cl 0.16219(8) 0.56351(5) 0.24535(6) 0.0595(3) Uani 0.6386(18) 1 d P A 1
C21S C 0.25519(15) 0.60676(11) 0.29262(15) 0.0401(7) Uani 0.6386(18) 1 d PG A 1
C22S C 0.35137(18) 0.59238(12) 0.28739(19) 0.0526(13) Uani 0.6386(18) 1 d PG A
1
H22B H 0.3668 0.5581 0.2570 0.063 Uiso 0.6386(18) 1 calc PR A 1
C23S C 0.42499(12) 0.62814(16) 0.3267(2) 0.0643(16) Uani 0.6386(18) 1 d PG A 1
H23B H 0.4907 0.6183 0.3231 0.077 Uiso 0.6386(18) 1 calc PR A 1
C24S C 0.40244(16) 0.67826(13) 0.37120(18) 0.0632(12) Uani 0.6386(18) 1 d PG A
1
H24A H 0.4528 0.7027 0.3981 0.076 Uiso 0.6386(18) 1 calc PR A 1
C25S C 0.30627(19) 0.69264(11) 0.37642(19) 0.0555(10) Uani 0.6386(18) 1 d PG A
1
H25B H 0.2909 0.7269 0.4068 0.067 Uiso 0.6386(18) 1 calc PR A 1
C26S C 0.23265(13) 0.65688(13) 0.33713(19) 0.0437(13) Uani 0.6386(18) 1 d PG A
1
H26B H 0.1669 0.6667 0.3407 0.052 Uiso 0.6386(18) 1 calc PR A 1
Cl3S Cl 0.34389(12) 0.72831(7) 0.40644(10) 0.0489(5) Uani 0.3614(18) 1 d P A 2
C31S C 0.3153(3) 0.66576(15) 0.3465(3) 0.0376(13) Uani 0.3614(18) 1 d PG A 2
C32S C 0.3869(3) 0.6290(2) 0.3219(4) 0.0447(18) Uani 0.3614(18) 1 d PG A 2
H32B H 0.4532 0.6384 0.3377 0.054 Uiso 0.3614(18) 1 calc PR A 2
C33S C 0.3614(4) 0.5784(2) 0.2744(4) 0.061(3) Uani 0.3614(18) 1 d PG A 2
H33B H 0.4103 0.5533 0.2576 0.074 Uiso 0.3614(18) 1 calc PR A 2
C34S C 0.2644(4) 0.56465(17) 0.2514(3) 0.068(2) Uani 0.3614(18) 1 d PG A 2
H34A H 0.2470 0.5301 0.2189 0.082 Uiso 0.3614(18) 1 calc PR A 2
C35S C 0.1928(3) 0.6014(2) 0.2759(3) 0.0507(16) Uani 0.3614(18) 1 d PG A 2
H35B H 0.1265 0.5920 0.2602 0.061 Uiso 0.3614(18) 1 calc PR A 2
C36S C 0.2183(3) 0.65197(19) 0.3235(3) 0.045(2) Uani 0.3614(18) 1 d PG A 2
H36B H 0.1694 0.6771 0.3403 0.054 Uiso 0.3614(18) 1 calc PR 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 N4 2.0697(11) . ?
Fe1 N1 2.0737(11) . ?
Fe1 N3 2.0765(11) . ?
Fe1 N2 2.0826(11) . ?
Fe1 N5 2.1441(12) . ?
N1 C(A1 1.3736(18) . ?
N1 C(A2 1.3821(17) . ?
N2 C(A3 1.3762(17) . ?
N2 C(A4 1.3775(17) . ?
N3 C(A6 1.3733(17) . ?
N3 C(A5 1.3757(18) . ?
N4 C(A8 1.3738(17) . ?
N4 C(A7 1.3745(17) . ?
C(M1 C(A1 1.4055(19) . ?
C(M1 C(A8 1.4104(19) . ?
C(M1 C11 1.4944(19) . ?
C(M2 C(A2 1.3996(19) . ?
C(M2 C(A3 1.4098(19) . ?
C(M2 C21 1.4985(18) . ?
C(M3 C(A5 1.4038(19) . ?
C(M3 C(A4 1.4055(18) . ?
C(M3 C31 1.4981(19) . ?
C(M4 C(A7 1.4013(19) . ?
C(M4 C(A6 1.405(2) . ?
C(M4 C41 1.5006(18) . ?
C(A1 C(B1 1.4510(18) . ?
C(A2 C(B2 1.4439(19) . ?
C(A3 C(B3 1.4404(19) . ?
C(A4 C(B4 1.4461(19) . ?
C(A5 C(B5 1.4446(18) . ?
C(A6 C(B6 1.4425(19) . ?
C(A7 C(B7 1.444(2) . ?
C(A8 C(B8 1.4390(19) . ?
C(B1 C(B2 1.354(2) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3632(19) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.360(2) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.359(2) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C11 C12 1.387(2) . ?
C11 C15 1.392(2) . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C16 1.391(2) . ?
C14 C17 1.508(2) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.390(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C27 1.508(2) . ?
C25 C26 1.3938(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.390(2) . ?
C31 C36 1.391(2) . ?
C32 C33 1.393(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 C37 1.509(2) . ?
C35 C36 1.380(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.385(2) . ?
C41 C46 1.394(2) . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(2) . ?
C44 C47 1.508(2) . ?
C45 C46 1.386(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N5 C1 1.3193(19) . ?
N5 C3 1.403(2) . ?
N6 C1 1.347(2) . ?
N6 C2 1.386(2) . ?
N6 H6 0.8800 . ?
C1 C4 1.479(2) . ?
C2 C3 1.346(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1S C2S 1.529(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.520(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C3S 1.512(4) 3_666 ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
Cl2S C21S 1.718(2) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C22S H22B 0.9500 . ?
C23S C24S 1.3900 . ?
C23S H23B 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24A 0.9500 . ?
C25S C26S 1.3900 . ?
C25S H25B 0.9500 . ?
C26S H26B 0.9500 . ?
Cl3S C31S 1.721(4) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C32S H32B 0.9500 . ?
C33S C34S 1.3900 . ?
C33S H33B 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H34A 0.9500 . ?
C35S C36S 1.3900 . ?
C35S H35B 0.9500 . ?
C36S H36B 0.9500 . ?
