#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002789.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_7002789
loop_
_publ_author_name
'Herchel, Radovan'
'Šindelář, Zdeněk'
'Trávníček, Zdeněk'
'Zbořil, Radek'
'Vančo, Ján'
_publ_section_title
;
 Novel 1D chain Fe(III)-salen-like complexes involving anionic
 heterocyclic N-donor ligands. Synthesis, X-ray structure, magnetic,
 57Fe Mössbauer, and biological activity studies
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9870
_journal_page_last               9880
_journal_paper_doi               10.1039/b912676g
_journal_year                    2009
_chemical_formula_sum            'C66 H54 Fe3 N15 O6'
_chemical_formula_weight         1320.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7974(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0068(2)
_cell_length_b                   19.5863(2)
_cell_length_c                   17.7921(2)
_cell_measurement_reflns_used    38384
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.9533
_cell_measurement_theta_min      2.5850
_cell_volume                     5913.54(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Xcalibur2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49341
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+3.1222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                8665
_reflns_number_total             10461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912676g.txt
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7002789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.084283(17) 0.313344(15) 0.390687(15) 0.01448(8) Uani 1 1 d . . .
Fe2 Fe 0.167776(17) 0.260740(14) 0.724653(15) 0.01354(8) Uani 1 1 d . . .
Fe3 Fe 0.058346(17) 0.249923(15) 1.050826(15) 0.01481(8) Uani 1 1 d . . .
N1 N 0.01878(11) 0.22573(9) 0.41909(10) 0.0203(4) Uani 1 1 d . . .
N2 N 0.16409(11) 0.23135(9) 0.37689(9) 0.0186(4) Uani 1 1 d . . .
N3 N 0.02454(10) 0.31175(9) 0.27940(9) 0.0156(4) Uani 1 1 d . . .
N5 N 0.14769(10) 0.32715(8) 0.49927(9) 0.0162(4) Uani 1 1 d . . .
N7 N 0.18198(10) 0.30664(8) 0.61773(9) 0.0157(4) Uani 1 1 d . . .
N9 N 0.04296(10) 0.26362(9) 0.70547(9) 0.0167(4) Uani 1 1 d . . .
N8 N 0.13930(10) 0.35926(8) 0.76044(9) 0.0152(4) Uani 1 1 d . . .
N10 N 0.14819(10) 0.21992(8) 0.83559(9) 0.0160(4) Uani 1 1 d . . .
N12 N 0.11170(10) 0.21388(9) 0.95132(9) 0.0163(4) Uani 1 1 d . . .
N13 N 0.12981(10) 0.33949(9) 1.05525(9) 0.0189(4) Uani 1 1 d . . .
N14 N 0.16191(10) 0.21732(9) 1.11245(9) 0.0177(4) Uani 1 1 d . . .
N15 N 0.01512(10) 0.28775(9) 1.15850(9) 0.0170(4) Uani 1 1 d . . .
O1 O 0.15859(8) 0.37202(7) 0.34694(7) 0.0169(3) Uani 1 1 d . . .
O2 O 0.00358(8) 0.36700(7) 0.43069(8) 0.0195(3) Uani 1 1 d . . .
O3 O 0.16591(8) 0.17284(7) 0.67957(8) 0.0165(3) Uani 1 1 d . . .
O4 O 0.27473(8) 0.27792(7) 0.75861(8) 0.0175(3) Uani 1 1 d . . .
O5 O -0.01719(8) 0.30043(7) 0.99079(8) 0.0180(3) Uani 1 1 d . . .
O6 O 0.01422(8) 0.16252(7) 1.06936(8) 0.0183(3) Uani 1 1 d . . .
C1 C 0.05209(14) 0.16130(11) 0.39485(13) 0.0268(5) Uani 1 1 d . . .
H1A H 0.0382 0.1536 0.3406 0.032 Uiso 1 1 calc R . .
H1B H 0.0314 0.1228 0.4237 0.032 Uiso 1 1 calc R . .
C2 C 0.13985(14) 0.16678(11) 0.40937(13) 0.0242(5) Uani 1 1 d . . .
H2A H 0.1542 0.1659 0.4642 0.029 Uiso 1 1 calc R . .
H2B H 0.1663 0.1281 0.3857 0.029 Uiso 1 1 calc R . .
C3 C 0.23234(13) 0.23616(11) 0.35041(12) 0.0219(5) Uani 1 1 d . . .
H3A H 0.2634 0.1959 0.3503 0.026 Uiso 1 1 calc R . .
C4 C 0.26588(13) 0.29732(12) 0.32080(12) 0.0215(5) Uani 1 1 d . . .
C5 C 0.34044(14) 0.29188(13) 0.29131(13) 0.0284(5) Uani 1 1 d . . .
H5A H 0.3659 0.2487 0.2917 0.034 Uiso 1 1 calc R . .
C6 C 0.37730(14) 0.34694(14) 0.26218(13) 0.0328(6) Uani 1 1 d . . .
H6A H 0.4271 0.3418 0.2417 0.039 Uiso 1 1 calc R . .
C7 C 0.34115(14) 0.41039(13) 0.26288(13) 0.0287(5) Uani 1 1 d . . .
H7A H 0.3669 0.4491 0.2438 0.034 Uiso 1 1 calc R . .
C8 C 0.26779(13) 0.41756(12) 0.29127(12) 0.0228(5) Uani 1 1 d . . .
H8A H 0.2438 0.4614 0.2909 0.027 Uiso 1 1 calc R . .
C9 C 0.22802(12) 0.36180(11) 0.32052(11) 0.0175(4) Uani 1 1 d . . .
C10 C -0.04399(13) 0.22556(12) 0.45485(12) 0.0231(5) Uani 1 1 d . . .
H10A H -0.0691 0.1828 0.4611 0.028 Uiso 1 1 calc R . .
C11 C -0.07980(13) 0.28451(12) 0.48636(12) 0.0240(5) Uani 1 1 d . . .
C12 C -0.14331(15) 0.27376(14) 0.53183(14) 0.0317(6) Uani 1 1 d . . .
H12B H -0.1641 0.2290 0.5358 0.038 Uiso 1 1 calc R . .
C13 C -0.17583(15) 0.32564(14) 0.57031(14) 0.0375(6) Uani 1 1 d . . .
H13A H -0.2187 0.3173 0.6007 0.045 Uiso 1 1 calc R . .
C14 C -0.14496(15) 0.39112(14) 0.56408(14) 0.0362(6) Uani 1 1 d . . .
H14A H -0.1658 0.4274 0.5922 0.043 Uiso 1 1 calc R . .
C15 C -0.08458(14) 0.40441(13) 0.51788(13) 0.0299(5) Uani 1 1 d . . .
H15A H -0.0654 0.4497 0.5138 0.036 Uiso 1 1 calc R . .
C16 C -0.05138(13) 0.35200(12) 0.47712(11) 0.0211(5) Uani 1 1 d . . .
N4 N 0.05562(10) 0.27662(9) 0.22428(9) 0.0181(4) Uani 1 1 d . . .
C18 C -0.03818(12) 0.34837(10) 0.24831(11) 0.0161(4) Uani 1 1 d . . .
C19 C -0.08994(13) 0.39478(11) 0.27959(12) 0.0201(5) Uani 1 1 d . . .
H19A H -0.0847 0.4068 0.3314 0.024 Uiso 1 1 calc R . .
C20 C -0.14800(13) 0.42184(11) 0.23205(13) 0.0233(5) Uani 1 1 d . . .
H20A H -0.1836 0.4538 0.2513 0.019(6) Uiso 1 1 calc R . .
C21 C 0.21590(14) 0.44200(11) 0.49044(12) 0.0231(5) Uani 1 1 d . . .
H21A H 0.2003 0.4517 0.4393 0.028 Uiso 1 1 calc R . .
C22 C 0.26170(14) 0.48659(11) 0.53366(12) 0.0238(5) Uani 1 1 d . . .
H22A H 0.2779 0.5282 0.5121 0.029 Uiso 1 1 calc R . .
C23 C 0.28526(13) 0.47200(11) 0.60936(12) 0.0201(5) Uani 1 1 d . . .
H23A H 0.3175 0.5039 0.6373 0.024 Uiso 1 1 calc R . .
C24 C 0.26318(12) 0.41329(10) 0.64390(11) 0.0176(4) Uani 1 1 d . . .
H24A H 0.2796 0.4038 0.6949 0.021 Uiso 1 1 calc R . .
C25 C 0.21520(12) 0.36762(10) 0.60065(11) 0.0139(4) Uani 1 1 d . . .
C26 C 0.19319(12) 0.38150(10) 0.52514(11) 0.0163(4) Uani 1 1 d . . .
N6 N 0.14147(10) 0.28376(9) 0.55570(9) 0.0166(4) Uani 1 1 d . . .
C28 C 0.00555(13) 0.32401(11) 0.73599(12) 0.0213(5) Uani 1 1 d . . .
H28A H -0.0061 0.3160 0.7890 0.026 Uiso 1 1 calc R . .
H28B H -0.0445 0.3341 0.7065 0.026 Uiso 1 1 calc R . .
C29 C 0.06243(12) 0.38347(11) 0.73112(12) 0.0192(4) Uani 1 1 d . . .
H29A H 0.0647 0.3986 0.6782 0.023 Uiso 1 1 calc R . .
H29B H 0.0452 0.4225 0.7614 0.023 Uiso 1 1 calc R . .
C30 C 0.18092(13) 0.39329(11) 0.80979(11) 0.0179(4) Uani 1 1 d . . .
H30A H 0.1586 0.4339 0.8283 0.022 Uiso 1 1 calc R . .
C31 C 0.25900(12) 0.37498(11) 0.83965(11) 0.0179(4) Uani 1 1 d . . .
C32 C 0.29509(14) 0.41831(12) 0.89492(12) 0.0257(5) Uani 1 1 d . . .
H32A H 0.2665 0.4564 0.9118 0.031 Uiso 1 1 calc R . .
C33 C 0.37043(14) 0.40698(13) 0.92506(13) 0.0286(5) Uani 1 1 d . . .
H33A H 0.3936 0.4367 0.9625 0.034 Uiso 1 1 calc R . .
C34 C 0.41230(14) 0.35123(12) 0.89990(12) 0.0272(5) Uani 1 1 d . . .
H34A H 0.4642 0.3425 0.9209 0.033 Uiso 1 1 calc R . .
C35 C 0.37926(13) 0.30865(12) 0.84500(12) 0.0225(5) Uani 1 1 d . . .
H35A H 0.4092 0.2713 0.8282 0.027 Uiso 1 1 calc R . .
C36 C 0.30243(13) 0.31894(10) 0.81318(11) 0.0176(4) Uani 1 1 d . . .
C37 C -0.00041(13) 0.21680(11) 0.67379(11) 0.0186(4) Uani 1 1 d . . .
H37A H -0.0557 0.2246 0.6688 0.022 Uiso 1 1 calc R . .
C38 C 0.02860(13) 0.15300(11) 0.64513(11) 0.0188(4) Uani 1 1 d . . .
C39 C -0.02753(14) 0.10715(12) 0.61282(12) 0.0236(5) Uani 1 1 d . . .
H39A H -0.0815 0.1201 0.6090 0.028 Uiso 1 1 calc R . .
C40 C -0.00679(14) 0.04410(12) 0.58661(13) 0.0270(5) Uani 1 1 d . . .
H40A H -0.0457 0.0138 0.5652 0.032 Uiso 1 1 calc R . .
C41 C 0.07247(14) 0.02540(12) 0.59205(13) 0.0278(5) Uani 1 1 d . . .
H41A H 0.0876 -0.0182 0.5746 0.033 Uiso 1 1 calc R . .
C42 C 0.12862(14) 0.06933(11) 0.62228(12) 0.0227(5) Uani 1 1 d . . .
H42A H 0.1823 0.0557 0.6247 0.027 Uiso 1 1 calc R . .
C43 C 0.10921(12) 0.13396(11) 0.64987(11) 0.0169(4) Uani 1 1 d . . .
C44 C 0.20715(12) 0.10165(11) 0.82865(12) 0.0192(4) Uani 1 1 d . . .
H44A H 0.2237 0.1047 0.7788 0.023 Uiso 1 1 calc R . .
C45 C 0.21883(13) 0.04355(11) 0.87073(12) 0.0200(5) Uani 1 1 d . . .
H45A H 0.2436 0.0053 0.8495 0.024 Uiso 1 1 calc R . .
C46 C 0.19480(12) 0.03936(11) 0.94505(12) 0.0197(5) Uani 1 1 d . . .
H46A H 0.2040 -0.0017 0.9726 0.024 Uiso 1 1 calc R . .
C47 C 0.15868(13) 0.09272(11) 0.97854(11) 0.0194(5) Uani 1 1 d . . .
H47A H 0.1428 0.0894 1.0286 0.023 Uiso 1 1 calc R . .
C48 C 0.14604(12) 0.15255(10) 0.93606(11) 0.0150(4) Uani 1 1 d . . .
C49 C 0.16971(12) 0.15641(10) 0.86222(11) 0.0155(4) Uani 1 1 d . . .
N11 N 0.11374(10) 0.25298(8) 0.88984(9) 0.0167(4) Uani 1 1 d . . .
C51 C 0.19995(13) 0.33548(12) 1.10750(13) 0.0252(5) Uani 1 1 d . . .
H51A H 0.1865 0.3485 1.1589 0.030 Uiso 1 1 calc R . .
H51B H 0.2411 0.3670 1.0914 0.030 Uiso 1 1 calc R . .
C52 C 0.22970(13) 0.26256(12) 1.10719(13) 0.0240(5) Uani 1 1 d . . .
H52A H 0.2559 0.2533 1.0602 0.029 Uiso 1 1 calc R . .
H52B H 0.2684 0.2549 1.1505 0.029 Uiso 1 1 calc R . .
C53 C 0.11597(13) 0.39404(11) 1.01732(12) 0.0217(5) Uani 1 1 d . . .
H53A H 0.1538 0.4296 1.0232 0.026 Uiso 1 1 calc R . .
C54 C 0.04798(13) 0.40637(11) 0.96638(12) 0.0196(5) Uani 1 1 d . . .
C55 C 0.04448(14) 0.46925(11) 0.92847(12) 0.0242(5) Uani 1 1 d . . .
H55A H 0.0863 0.5009 0.9373 0.029 Uiso 1 1 calc R . .
C56 C -0.01771(14) 0.48618(12) 0.87900(12) 0.0265(5) Uani 1 1 d . . .
H56A H -0.0185 0.5284 0.8528 0.032 Uiso 1 1 calc R . .
C57 C -0.07969(14) 0.44009(12) 0.86810(12) 0.0262(5) Uani 1 1 d . . .
H57A H -0.1231 0.4512 0.8340 0.031 Uiso 1 1 calc R . .
C58 C -0.07934(13) 0.37846(11) 0.90596(12) 0.0220(5) Uani 1 1 d . . .
H58A H -0.1231 0.3485 0.8985 0.026 Uiso 1 1 calc R . .
C60 C 0.16380(13) 0.16902(11) 1.16123(11) 0.0194(5) Uani 1 1 d . . .
H60A H 0.2087 0.1666 1.1958 0.023 Uiso 1 1 calc R . .
C59 C -0.01508(13) 0.35964(11) 0.95532(11) 0.0187(5) Uani 1 1 d . . .
C61 C 0.10355(13) 0.11807(11) 1.16801(11) 0.0183(4) Uani 1 1 d . . .
C62 C 0.03301(12) 0.11580(11) 1.12071(11) 0.0175(4) Uani 1 1 d . . .
C63 C -0.01712(13) 0.05967(11) 1.12769(12) 0.0211(5) Uani 1 1 d . . .
H63A H -0.0646 0.0571 1.0965 0.025 Uiso 1 1 calc R . .
C64 C 0.00073(14) 0.00789(12) 1.17890(12) 0.0246(5) Uani 1 1 d . . .
H64A H -0.0340 -0.0298 1.1818 0.029 Uiso 1 1 calc R . .
C65 C 0.06913(14) 0.01068(12) 1.22609(13) 0.0277(5) Uani 1 1 d . . .
H65A H 0.0811 -0.0245 1.2618 0.033 Uiso 1 1 calc R . .
C66 C 0.11905(14) 0.06504(12) 1.22031(12) 0.0241(5) Uani 1 1 d . . .
H66A H 0.1657 0.0670 1.2527 0.029 Uiso 1 1 calc R . .
C67 C -0.04478(12) 0.33221(10) 1.17154(11) 0.0163(4) Uani 1 1 d . . .
C68 C -0.10598(12) 0.35920(11) 1.12361(12) 0.0198(5) Uani 1 1 d . . .
H68A H -0.1120 0.3472 1.0718 0.024 Uiso 1 1 calc R . .
C69 C -0.15684(13) 0.40393(11) 1.15520(12) 0.0225(5) Uani 1 1 d . . .
H69A H -0.1989 0.4232 1.1244 0.022(6) Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 109.43(6) . . ?
O2 Fe1 N1 87.40(7) . . ?
O1 Fe1 N1 162.45(7) . . ?
O2 Fe1 N2 160.25(7) . . ?
O1 Fe1 N2 87.87(6) . . ?
N1 Fe1 N2 76.49(7) . . ?
O2 Fe1 N3 92.50(6) . . ?
O1 Fe1 N3 85.36(6) . . ?
N1 Fe1 N3 89.09(7) . . ?
N2 Fe1 N3 98.51(6) . . ?
O2 Fe1 N5 85.78(6) . . ?
O1 Fe1 N5 89.12(6) . . ?
N1 Fe1 N5 97.27(6) . . ?
N2 Fe1 N5 85.03(7) . . ?
N3 Fe1 N5 173.32(7) . . ?
O3 Fe2 O4 106.41(6) . . ?
O3 Fe2 N8 164.61(6) . . ?
O4 Fe2 N8 88.63(6) . . ?
O3 Fe2 N9 88.15(6) . . ?
O4 Fe2 N9 164.97(6) . . ?
N8 Fe2 N9 77.09(7) . . ?
O3 Fe2 N7 90.29(6) . . ?
O4 Fe2 N7 92.65(6) . . ?
N8 Fe2 N7 85.70(6) . . ?
N9 Fe2 N7 90.95(7) . . ?
O3 Fe2 N10 92.91(6) . . ?
O4 Fe2 N10 88.71(6) . . ?
N8 Fe2 N10 90.60(6) . . ?
N9 Fe2 N10 86.80(7) . . ?
N7 Fe2 N10 176.02(6) . . ?
O5 Fe3 O6 107.85(6) . . ?
O5 Fe3 N14 164.20(7) . . ?
O6 Fe3 N14 87.88(7) . . ?
O5 Fe3 N13 87.41(7) . . ?
O6 Fe3 N13 164.17(6) . . ?
N14 Fe3 N13 77.05(7) . . ?
O5 Fe3 N12 90.83(6) . . ?
O6 Fe3 N12 92.28(6) . . ?
N14 Fe3 N12 86.88(6) . . ?
N13 Fe3 N12 91.71(7) . . ?
O5 Fe3 N15 93.51(6) . . ?
O6 Fe3 N15 89.65(6) . . ?
N14 Fe3 N15 88.02(6) . . ?
N13 Fe3 N15 85.08(6) . . ?
N12 Fe3 N15 174.47(7) . . ?
C10 N1 C1 119.85(19) . . ?
C10 N1 Fe1 126.06(16) . . ?
C1 N1 Fe1 114.08(14) . . ?
C3 N2 C2 119.60(19) . . ?
C3 N2 Fe1 125.86(15) . . ?
C2 N2 Fe1 114.14(14) . . ?
N4 N3 C18 107.96(16) . . ?
N4 N3 Fe1 119.64(13) . . ?
C18 N3 Fe1 131.83(13) . . ?
N6 N5 C26 108.28(16) . . ?
N6 N5 Fe1 122.40(13) . . ?
C26 N5 Fe1 129.06(13) . . ?
N6 N7 C25 107.91(16) . . ?
N6 N7 Fe2 120.78(12) . . ?
C25 N7 Fe2 129.86(13) . . ?
C37 N9 C28 119.25(18) . . ?
C37 N9 Fe2 126.12(15) . . ?
C28 N9 Fe2 114.54(13) . . ?
C30 N8 C29 121.33(17) . . ?
C30 N8 Fe2 124.02(14) . . ?
C29 N8 Fe2 114.27(13) . . ?
N11 N10 C49 108.12(16) . . ?
N11 N10 Fe2 125.50(13) . . ?
C49 N10 Fe2 126.37(13) . . ?
N11 N12 C48 107.78(16) . . ?
N11 N12 Fe3 121.19(13) . . ?
C48 N12 Fe3 131.02(13) . . ?
C53 N13 C51 119.59(19) . . ?
C53 N13 Fe3 125.74(15) . . ?
C51 N13 Fe3 114.67(13) . . ?
C60 N14 C52 120.38(19) . . ?
C60 N14 Fe3 123.86(15) . . ?
C52 N14 Fe3 114.69(13) . . ?
N4 N15 C67 107.52(16) 1_556 . ?
N4 N15 Fe3 121.31(13) 1_556 . ?
C67 N15 Fe3 130.45(13) . . ?
C9 O1 Fe1 133.44(13) . . ?
C16 O2 Fe1 131.96(14) . . ?
C43 O3 Fe2 133.45(13) . . ?
C36 O4 Fe2 128.70(13) . . ?
C59 O5 Fe3 133.52(14) . . ?
C62 O6 Fe3 131.56(13) . . ?
N1 C1 C2 106.74(18) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 107.28(18) . . ?
N2 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 125.7(2) . . ?
N2 C3 H3A 117.1 . . ?
C4 C3 H3A 117.1 . . ?
C5 C4 C9 119.1(2) . . ?
C5 C4 C3 117.5(2) . . ?
C9 C4 C3 123.4(2) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
O1 C9 C8 118.72(19) . . ?
O1 C9 C4 123.56(19) . . ?
C8 C9 C4 117.71(19) . . ?
N1 C10 C11 125.6(2) . . ?
N1 C10 H10A 117.2 . . ?
C11 C10 H10A 117.2 . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 C10 117.7(2) . . ?
C16 C11 C10 123.1(2) . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H12B 119.0 . . ?
C11 C12 H12B 119.0 . . ?
C12 C13 C14 118.6(2) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
O2 C16 C15 119.2(2) . . ?
O2 C16 C11 122.6(2) . . ?
C15 C16 C11 118.1(2) . . ?
N3 N4 N15 110.68(16) . 1_554 ?
N3 C18 C67 106.59(18) . 1_554 ?
N3 C18 C19 132.01(19) . . ?
C67 C18 C19 121.39(19) 1_554 . ?
C20 C19 C18 116.9(2) . . ?
C20 C19 H19A 121.6 . . ?
C18 C19 H19A 121.6 . . ?
C19 C20 C69 122.1(2) . 1_554 ?
C19 C20 H20A 119.0 . . ?
C69 C20 H20A 119.0 1_554 . ?
C22 C21 C26 117.00(19) . . ?
C22 C21 H21A 121.5 . . ?
C26 C21 H21A 121.5 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C24 C23 C22 122.1(2) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C23 C24 C25 117.12(19) . . ?
C23 C24 H24A 121.4 . . ?
C25 C24 H24A 121.4 . . ?
N7 C25 C26 107.22(17) . . ?
N7 C25 C24 132.02(18) . . ?
C26 C25 C24 120.76(18) . . ?
N5 C26 C25 106.25(17) . . ?
N5 C26 C21 132.15(19) . . ?
C25 C26 C21 121.59(19) . . ?
N5 N6 N7 110.33(16) . . ?
N9 C28 C29 107.69(17) . . ?
N9 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
N9 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N8 C29 C28 106.85(17) . . ?
N8 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
N8 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
N8 C30 C31 125.29(19) . . ?
N8 C30 H30A 117.4 . . ?
C31 C30 H30A 117.4 . . ?
C32 C31 C36 119.00(19) . . ?
C32 C31 C30 117.09(19) . . ?
C36 C31 C30 123.79(19) . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
C32 C33 C34 119.0(2) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 121.7(2) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
O4 C36 C35 119.05(19) . . ?
O4 C36 C31 123.02(19) . . ?
C35 C36 C31 117.89(19) . . ?
N9 C37 C38 124.9(2) . . ?
N9 C37 H37A 117.6 . . ?
C38 C37 H37A 117.6 . . ?
C39 C38 C43 119.0(2) . . ?
C39 C38 C37 117.2(2) . . ?
C43 C38 C37 123.82(19) . . ?
C40 C39 C38 122.0(2) . . ?
C40 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
C39 C40 C41 118.8(2) . . ?
C39 C40 H40A 120.6 . . ?
C41 C40 H40A 120.6 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 122.0(2) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
O3 C43 C42 118.70(19) . . ?
O3 C43 C38 123.58(19) . . ?
C42 C43 C38 117.70(19) . . ?
C45 C44 C49 117.17(19) . . ?
C45 C44 H44A 121.4 . . ?
C49 C44 H44A 121.4 . . ?
C44 C45 C46 121.3(2) . . ?
C44 C45 H45A 119.3 . . ?
C46 C45 H45A 119.3 . . ?
C47 C46 C45 121.96(19) . . ?
C47 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
C46 C47 C48 117.41(19) . . ?
C46 C47 H47A 121.3 . . ?
C48 C47 H47A 121.3 . . ?
N12 C48 C49 106.92(17) . . ?
N12 C48 C47 132.62(18) . . ?
C49 C48 C47 120.45(19) . . ?
N10 C49 C48 106.62(17) . . ?
N10 C49 C44 131.70(18) . . ?
C48 C49 C44 121.68(19) . . ?
N10 N11 N12 110.56(16) . . ?
N13 C51 C52 107.83(18) . . ?
N13 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
N13 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.5 . . ?
N14 C52 C51 107.82(18) . . ?
N14 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
N14 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.5 . . ?
N13 C53 C54 125.8(2) . . ?
N13 C53 H53A 117.1 . . ?
C54 C53 H53A 117.1 . . ?
C55 C54 C59 119.6(2) . . ?
C55 C54 C53 117.1(2) . . ?
C59 C54 C53 123.27(19) . . ?
C56 C55 C54 121.8(2) . . ?
C56 C55 H55A 119.1 . . ?
C54 C55 H55A 119.1 . . ?
C55 C56 C57 118.5(2) . . ?
C55 C56 H56A 120.7 . . ?
C57 C56 H56A 120.7 . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57A 119.3 . . ?
C56 C57 H57A 119.3 . . ?
C57 C58 C59 120.8(2) . . ?
C57 C58 H58A 119.6 . . ?
C59 C58 H58A 119.6 . . ?
N14 C60 C61 125.5(2) . . ?
N14 C60 H60A 117.2 . . ?
C61 C60 H60A 117.2 . . ?
O5 C59 C58 118.9(2) . . ?
O5 C59 C54 123.08(19) . . ?
C58 C59 C54 117.94(19) . . ?
C66 C61 C62 118.9(2) . . ?
C66 C61 C60 117.6(2) . . ?
C62 C61 C60 123.34(19) . . ?
O6 C62 C63 119.02(19) . . ?
O6 C62 C61 123.10(19) . . ?
C63 C62 C61 117.84(19) . . ?
C64 C63 C62 121.7(2) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C63 C64 C65 120.5(2) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
C66 C65 C64 118.9(2) . . ?
C66 C65 H65A 120.6 . . ?
C64 C65 H65A 120.6 . . ?
C65 C66 C61 122.2(2) . . ?
C65 C66 H66A 118.9 . . ?
C61 C66 H66A 118.9 . . ?
N15 C67 C18 107.23(17) . 1_556 ?
N15 C67 C68 131.69(19) . . ?
C18 C67 C68 121.06(19) 1_556 . ?
C69 C68 C67 116.87(19) . . ?
C69 C68 H68A 121.6 . . ?
C67 C68 H68A 121.6 . . ?
C68 C69 C20 121.6(2) . 1_556 ?
C68 C69 H69A 119.2 . . ?
C20 C69 H69A 119.2 1_556 . ?
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 O2 1.9037(14) . ?
Fe1 O1 1.9115(14) . ?
Fe1 N1 2.1249(18) . ?
Fe1 N2 2.1273(18) . ?
Fe1 N3 2.1650(16) . ?
Fe1 N5 2.1661(16) . ?
Fe2 O3 1.8987(14) . ?
Fe2 O4 1.9082(14) . ?
Fe2 N8 2.0986(17) . ?
Fe2 N9 2.1282(18) . ?
Fe2 N7 2.1323(16) . ?
Fe2 N10 2.1756(16) . ?
Fe3 O5 1.8942(14) . ?
Fe3 O6 1.9067(14) . ?
Fe3 N14 2.1110(18) . ?
Fe3 N13 2.1326(18) . ?
Fe3 N12 2.1607(17) . ?
Fe3 N15 2.2239(17) . ?
N1 C10 1.278(3) . ?
N1 C1 1.460(3) . ?
N2 C3 1.285(3) . ?
N2 C2 1.461(3) . ?
N3 N4 1.335(2) . ?
N3 C18 1.371(3) . ?
N5 N6 1.325(2) . ?
N5 C26 1.377(3) . ?
N7 N6 1.339(2) . ?
N7 C25 1.364(3) . ?
N9 C37 1.284(3) . ?
N9 C28 1.464(3) . ?
N8 C30 1.278(3) . ?
N8 C29 1.455(3) . ?
N10 N11 1.330(2) . ?
N10 C49 1.372(3) . ?
N12 N11 1.338(2) . ?
N12 C48 1.371(3) . ?
N13 C53 1.277(3) . ?
N13 C51 1.465(3) . ?
N14 C60 1.283(3) . ?
N14 C52 1.462(3) . ?
N15 N4 1.336(2) 1_556 ?
N15 C67 1.371(3) . ?
O1 C9 1.315(2) . ?
O2 C16 1.321(3) . ?
O3 C43 1.312(2) . ?
O4 C36 1.323(2) . ?
O5 C59 1.322(3) . ?
O6 C62 1.317(2) . ?
C1 C2 1.502(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.441(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C9 1.417(3) . ?
C5 C6 1.367(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.403(3) . ?
C8 H8A 0.9500 . ?
C10 C11 1.437(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.407(3) . ?
C11 C16 1.421(3) . ?
C12 C13 1.363(4) . ?
C12 H12B 0.9500 . ?
C13 C14 1.393(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15A 0.9500 . ?
N4 N15 1.336(2) 1_554 ?
C18 C67 1.399(3) 1_554 ?
C18 C19 1.406(3) . ?
C19 C20 1.364(3) . ?
C19 H19A 0.9500 . ?
C20 C69 1.410(3) 1_554 ?
C20 H20A 0.9500 . ?
C21 C22 1.372(3) . ?
C21 C26 1.402(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.409(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.368(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.405(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(3) . ?
C28 C29 1.520(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.442(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.409(3) . ?
C31 C36 1.421(3) . ?
C32 C33 1.374(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.404(3) . ?
C35 H35A 0.9500 . ?
C37 C38 1.449(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.405(3) . ?
C38 C43 1.418(3) . ?
C39 C40 1.374(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.394(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.405(3) . ?
C42 H42A 0.9500 . ?
C44 C45 1.369(3) . ?
C44 C49 1.401(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.412(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.369(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.403(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.401(3) . ?
C51 C52 1.515(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.442(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.404(3) . ?
C54 C59 1.414(3) . ?
C55 C56 1.371(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.392(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.382(3) . ?
C57 H57A 0.9500 . ?
C58 C59 1.405(3) . ?
C58 H58A 0.9500 . ?
C60 C61 1.441(3) . ?
C60 H60A 0.9500 . ?
C61 C66 1.408(3) . ?
C61 C62 1.420(3) . ?
C62 C63 1.402(3) . ?
C63 C64 1.384(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.390(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.370(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C18 1.399(3) 1_556 ?
C67 C68 1.404(3) . ?
C68 C69 1.377(3) . ?
C68 H68A 0.9500 . ?
C69 C20 1.410(3) 1_556 ?
C69 H69A 0.9500 . ?
