# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Kil Sik Min'
_publ_contact_author_email       MINKS@KNU.AC.KR

_publ_section_title              
;
A zigzag tetranuclear iron(III) complex,
[Fe4(bpaeO)2(CH3O)2(N3)8] coexisting both ferromagnetic and
antiferromagnetic couplings (bpaeOH =
N,N-bis(2-pyridylmethyl)-2-aminoethanol)
;
loop_
_publ_author_name
'Kil Sik Min'
'Bong Gon Kim'
'Sankara Rao Rowthu'
'Jong Won Shin'

# Attachment 'Fe4.cif'

data_Fe4
_database_code_depnum_ccdc_archive 'CCDC 749014'
#TrackingRef 'Fe4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H19 Fe2 N15 O2'
_chemical_formula_weight         553.15

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.780(4)
_cell_length_b                   13.921(4)
_cell_length_c                   22.471(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4311(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4184
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.99

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30470
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.37
_reflns_number_total             5362
_reflns_number_gt                2317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5362
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49505(4) 0.20528(4) 0.36485(3) 0.02293(17) Uani 1 1 d . . .
Fe2 Fe 0.51578(4) 0.12153(5) 0.49612(3) 0.02597(18) Uani 1 1 d . . .
N1 N 0.5642(2) 0.0993(3) 0.31036(16) 0.0249(9) Uani 1 1 d . . .
N2 N 0.6230(2) 0.2789(2) 0.32644(15) 0.0241(9) Uani 1 1 d . . .
N3 N 0.4707(2) 0.3489(2) 0.39162(16) 0.0253(9) Uani 1 1 d . . .
C1 C 0.5474(3) 0.0047(3) 0.3136(2) 0.0292(12) Uani 1 1 d . . .
H1 H 0.5064 -0.0190 0.3443 0.035 Uiso 1 1 calc R . .
C2 C 0.5877(3) -0.0598(3) 0.2739(2) 0.0359(12) Uani 1 1 d . . .
H2 H 0.5756 -0.1267 0.2776 0.043 Uiso 1 1 calc R . .
C3 C 0.6446(3) -0.0258(4) 0.2296(2) 0.0423(14) Uani 1 1 d . . .
H3 H 0.6732 -0.0688 0.2018 0.051 Uiso 1 1 calc R . .
C4 C 0.6611(3) 0.0723(4) 0.2249(2) 0.0388(13) Uani 1 1 d . . .
H4 H 0.6993 0.0973 0.1933 0.047 Uiso 1 1 calc R . .
C5 C 0.6216(3) 0.1325(3) 0.2664(2) 0.0277(11) Uani 1 1 d . . .
C6 C 0.6369(3) 0.2386(3) 0.2658(2) 0.0311(12) Uani 1 1 d . . .
H6A H 0.7034 0.2530 0.2517 0.037 Uiso 1 1 calc R . .
H6B H 0.5904 0.2688 0.2379 0.037 Uiso 1 1 calc R . .
C7 C 0.6070(3) 0.3838(3) 0.3254(2) 0.0284(11) Uani 1 1 d . . .
H7A H 0.5837 0.4029 0.2855 0.034 Uiso 1 1 calc R . .
H7B H 0.6694 0.4169 0.3328 0.034 Uiso 1 1 calc R . .
C8 C 0.5341(3) 0.4153(3) 0.3715(2) 0.0266(11) Uani 1 1 d . . .
C9 C 0.5267(3) 0.5092(3) 0.3905(2) 0.0347(12) Uani 1 1 d . . .
H9 H 0.5716 0.5561 0.3768 0.042 Uiso 1 1 calc R . .
C10 C 0.4536(3) 0.5349(4) 0.4297(2) 0.0415(13) Uani 1 1 d . . .
H10 H 0.4477 0.5996 0.4426 0.050 Uiso 1 1 calc R . .
C11 C 0.3888(3) 0.4659(4) 0.4501(2) 0.0367(13) Uani 1 1 d . . .
H11 H 0.3383 0.4819 0.4771 0.044 Uiso 1 1 calc R . .
C12 C 0.4005(3) 0.3744(3) 0.4298(2) 0.0308(11) Uani 1 1 d . . .
H12 H 0.3568 0.3263 0.4434 0.037 Uiso 1 1 calc R . .
C13 C 0.7055(3) 0.2513(3) 0.3665(2) 0.0287(11) Uani 1 1 d . . .
H13A H 0.7584 0.2990 0.3624 0.034 Uiso 1 1 calc R . .
H13B H 0.7312 0.1879 0.3542 0.034 Uiso 1 1 calc R . .
C14 C 0.6728(3) 0.2467(3) 0.43118(19) 0.0286(11) Uani 1 1 d . . .
H14A H 0.7241 0.2173 0.4561 0.034 Uiso 1 1 calc R . .
H14B H 0.6594 0.3121 0.4464 0.034 Uiso 1 1 calc R . .
C15 C 0.3191(3) 0.1229(3) 0.4265(2) 0.0349(12) Uani 1 1 d . . .
H15A H 0.2885 0.1608 0.3949 0.052 Uiso 1 1 calc R . .
H15B H 0.2951 0.1446 0.4653 0.052 Uiso 1 1 calc R . .
H15C H 0.3033 0.0549 0.4211 0.052 Uiso 1 1 calc R . .
O1 O 0.58761(18) 0.1903(2) 0.43286(13) 0.0252(7) Uani 1 1 d . . .
O2 O 0.42135(18) 0.13524(19) 0.42401(12) 0.0243(7) Uani 1 1 d . . .
N4 N 0.4337(2) 0.0141(2) 0.53821(16) 0.0252(9) Uani 1 1 d . . .
N5 N 0.3522(3) 0.0192(3) 0.55839(17) 0.0324(10) Uani 1 1 d . . .
N6 N 0.2761(3) 0.0208(3) 0.5777(2) 0.0549(13) Uani 1 1 d . . .
N7 N 0.6319(3) 0.1301(3) 0.54904(18) 0.0417(11) Uani 1 1 d . . .
N8 N 0.6490(3) 0.1224(3) 0.5995(2) 0.0472(12) Uani 1 1 d . . .
N9 N 0.6690(3) 0.1098(4) 0.6503(2) 0.0829(19) Uani 1 1 d . . .
N10 N 0.4406(3) 0.2246(3) 0.53925(19) 0.0360(10) Uani 1 1 d . . .
N11 N 0.4558(3) 0.2377(3) 0.5910(2) 0.0398(11) Uani 1 1 d . . .
N12 N 0.4692(4) 0.2520(4) 0.6421(2) 0.0600(14) Uani 1 1 d . . .
N13 N 0.3973(2) 0.2201(3) 0.29944(17) 0.0270(9) Uani 1 1 d . . .
N14 N 0.3823(2) 0.1615(3) 0.26172(19) 0.0329(10) Uani 1 1 d . . .
N15 N 0.3654(3) 0.1046(3) 0.2259(2) 0.0512(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0210(3) 0.0216(3) 0.0262(4) 0.0012(3) 0.0002(3) -0.0003(3)
Fe2 0.0271(3) 0.0240(4) 0.0269(4) 0.0013(3) 0.0002(3) 0.0004(3)
N1 0.0224(19) 0.025(2) 0.027(2) -0.0024(18) -0.0023(17) 0.0010(16)
N2 0.0192(19) 0.024(2) 0.029(2) 0.0017(18) 0.0027(16) -0.0012(15)
N3 0.024(2) 0.019(2) 0.033(2) -0.0006(18) 0.0002(18) 0.0006(16)
C1 0.029(3) 0.026(3) 0.033(3) 0.000(2) -0.006(2) -0.004(2)
C2 0.041(3) 0.029(3) 0.038(3) -0.011(3) -0.009(3) 0.003(2)
C3 0.031(3) 0.054(4) 0.042(3) -0.026(3) -0.001(3) 0.008(3)
C4 0.033(3) 0.054(4) 0.030(3) -0.008(3) 0.005(2) -0.003(3)
C5 0.022(2) 0.035(3) 0.026(3) 0.001(2) 0.000(2) 0.002(2)
C6 0.028(3) 0.040(3) 0.026(3) 0.001(2) 0.007(2) 0.001(2)
C7 0.028(2) 0.019(3) 0.039(3) 0.007(2) 0.001(2) -0.006(2)
C8 0.027(2) 0.023(3) 0.030(3) 0.005(2) -0.004(2) 0.0011(19)
C9 0.039(3) 0.020(3) 0.046(3) 0.004(2) -0.002(3) -0.004(2)
C10 0.045(3) 0.027(3) 0.053(4) -0.006(3) -0.007(3) 0.006(2)
C11 0.033(3) 0.035(3) 0.042(3) -0.005(3) 0.003(2) 0.009(2)
C12 0.026(3) 0.028(3) 0.038(3) 0.000(3) 0.002(2) 0.003(2)
C13 0.016(2) 0.028(3) 0.042(3) 0.004(2) -0.004(2) -0.0041(19)
C14 0.019(2) 0.031(3) 0.036(3) 0.006(2) -0.005(2) -0.004(2)
C15 0.024(3) 0.041(3) 0.039(3) 0.005(3) 0.001(2) -0.007(2)
O1 0.0191(15) 0.0250(17) 0.0316(19) 0.0026(15) -0.0031(13) -0.0052(13)
O2 0.0200(15) 0.0239(17) 0.0292(19) 0.0008(14) 0.0008(13) -0.0015(13)
N4 0.025(2) 0.021(2) 0.030(2) 0.0050(17) 0.0125(18) 0.0052(16)
N5 0.039(3) 0.029(2) 0.029(3) 0.0034(19) 0.005(2) 0.002(2)
N6 0.043(3) 0.057(3) 0.065(4) 0.002(3) 0.015(3) 0.004(2)
N7 0.042(2) 0.058(3) 0.025(3) 0.004(2) -0.006(2) 0.001(2)
N8 0.029(2) 0.067(3) 0.045(3) -0.014(3) -0.001(2) 0.000(2)
N9 0.058(3) 0.142(6) 0.049(4) -0.017(4) -0.011(3) 0.022(3)
N10 0.045(2) 0.036(3) 0.028(3) -0.004(2) -0.004(2) 0.0029(19)
N11 0.039(3) 0.021(2) 0.059(3) 0.004(3) 0.010(3) 0.0050(18)
N12 0.087(4) 0.058(3) 0.035(3) -0.009(3) -0.001(3) 0.013(3)
N13 0.031(2) 0.026(2) 0.024(2) -0.0028(18) -0.0045(18) 0.0027(17)
N14 0.024(2) 0.046(3) 0.029(3) 0.001(2) -0.0018(19) 0.0037(19)
N15 0.049(3) 0.060(3) 0.044(3) -0.011(3) -0.005(2) -0.003(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.936(3) . ?
Fe1 O1 2.001(3) . ?
Fe1 N13 2.005(4) . ?
Fe1 N3 2.115(3) . ?
Fe1 N1 2.141(3) . ?
Fe1 N2 2.215(3) . ?
Fe2 O1 1.979(3) . ?
Fe2 N7 1.997(4) . ?
Fe2 N10 2.018(4) . ?
Fe2 O2 2.087(3) . ?
Fe2 N4 2.100(3) . ?
Fe2 N4 2.155(3) 5_656 ?
N1 C1 1.339(5) . ?
N1 C5 1.348(5) . ?
N2 C7 1.476(5) . ?
N2 C6 1.487(5) . ?
N2 C13 1.500(5) . ?
N3 C12 1.341(5) . ?
N3 C8 1.350(5) . ?
C1 C2 1.383(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.379(6) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O1 1.414(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.420(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N4 N5 1.214(5) . ?
N4 Fe2 2.155(3) 5_656 ?
N5 N6 1.134(5) . ?
N7 N8 1.164(6) . ?
N8 N9 1.186(6) . ?
N10 N11 1.196(6) . ?
N11 N12 1.179(6) . ?
N13 N14 1.194(5) . ?
N14 N15 1.153(5) . ?

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 75.97(11) . . ?
O2 Fe1 N13 101.68(13) . . ?
O1 Fe1 N13 177.34(13) . . ?
O2 Fe1 N3 101.40(13) . . ?
O1 Fe1 N3 88.99(12) . . ?
N13 Fe1 N3 90.28(14) . . ?
O2 Fe1 N1 106.19(13) . . ?
O1 Fe1 N1 94.67(12) . . ?
N13 Fe1 N1 87.17(14) . . ?
N3 Fe1 N1 152.25(14) . . ?
O2 Fe1 N2 156.67(12) . . ?
O1 Fe1 N2 80.70(12) . . ?
N13 Fe1 N2 101.65(14) . . ?
N3 Fe1 N2 78.43(13) . . ?
N1 Fe1 N2 75.06(13) . . ?
O1 Fe2 N7 89.91(14) . . ?
O1 Fe2 N10 104.94(15) . . ?
N7 Fe2 N10 94.76(17) . . ?
O1 Fe2 O2 73.13(11) . . ?
N7 Fe2 O2 163.03(14) . . ?
N10 Fe2 O2 89.31(14) . . ?
O1 Fe2 N4 159.59(13) . . ?
N7 Fe2 N4 101.87(16) . . ?
N10 Fe2 N4 90.79(15) . . ?
O2 Fe2 N4 94.52(13) . . ?
O1 Fe2 N4 90.28(12) . 5_656 ?
N7 Fe2 N4 90.36(16) . 5_656 ?
N10 Fe2 N4 163.91(15) . 5_656 ?
O2 Fe2 N4 90.21(13) . 5_656 ?
N4 Fe2 N4 73.22(15) . 5_656 ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Fe1 124.7(3) . . ?
C5 N1 Fe1 116.3(3) . . ?
C7 N2 C6 112.3(3) . . ?
C7 N2 C13 112.1(3) . . ?
C6 N2 C13 110.8(3) . . ?
C7 N2 Fe1 110.2(2) . . ?
C6 N2 Fe1 106.6(2) . . ?
C13 N2 Fe1 104.6(2) . . ?
C12 N3 C8 120.0(4) . . ?
C12 N3 Fe1 123.1(3) . . ?
C8 N3 Fe1 116.7(3) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C5 110.3(4) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 112.2(3) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 119.8(4) . . ?
N3 C8 C7 117.5(4) . . ?
C9 C8 C7 122.6(4) . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.4(4) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
N3 C12 C11 123.1(4) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N2 C13 C14 111.0(3) . . ?
N2 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O1 C14 C13 107.1(3) . . ?
O1 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
O1 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 O1 Fe2 134.7(3) . . ?
C14 O1 Fe1 116.8(2) . . ?
Fe2 O1 Fe1 106.27(12) . . ?
C15 O2 Fe1 127.5(3) . . ?
C15 O2 Fe2 125.2(3) . . ?
Fe1 O2 Fe2 104.60(12) . . ?
N5 N4 Fe2 128.7(3) . . ?
N5 N4 Fe2 119.0(3) . 5_656 ?
Fe2 N4 Fe2 106.78(15) . 5_656 ?
N6 N5 N4 177.7(5) . . ?
N8 N7 Fe2 137.5(4) . . ?
N7 N8 N9 176.3(6) . . ?
N11 N10 Fe2 119.1(3) . . ?
N12 N11 N10 178.6(5) . . ?
N14 N13 Fe1 124.5(3) . . ?
N15 N14 N13 178.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe1 N1 C1 7.6(4) . . . . ?
O1 Fe1 N1 C1 84.3(3) . . . . ?
N13 Fe1 N1 C1 -93.7(3) . . . . ?
N3 Fe1 N1 C1 -178.9(3) . . . . ?
N2 Fe1 N1 C1 163.4(4) . . . . ?
O2 Fe1 N1 C5 -178.7(3) . . . . ?
O1 Fe1 N1 C5 -101.9(3) . . . . ?
N13 Fe1 N1 C5 80.0(3) . . . . ?
N3 Fe1 N1 C5 -5.2(5) . . . . ?
N2 Fe1 N1 C5 -22.9(3) . . . . ?
O2 Fe1 N2 C7 -107.8(4) . . . . ?
O1 Fe1 N2 C7 -106.7(3) . . . . ?
N13 Fe1 N2 C7 72.1(3) . . . . ?
N3 Fe1 N2 C7 -15.8(3) . . . . ?
N1 Fe1 N2 C7 155.9(3) . . . . ?
O2 Fe1 N2 C6 130.2(3) . . . . ?
O1 Fe1 N2 C6 131.3(3) . . . . ?
N13 Fe1 N2 C6 -49.9(3) . . . . ?
N3 Fe1 N2 C6 -137.8(3) . . . . ?
N1 Fe1 N2 C6 33.9(3) . . . . ?
O2 Fe1 N2 C13 12.8(5) . . . . ?
O1 Fe1 N2 C13 13.9(2) . . . . ?
N13 Fe1 N2 C13 -167.3(3) . . . . ?
N3 Fe1 N2 C13 104.8(3) . . . . ?
N1 Fe1 N2 C13 -83.5(3) . . . . ?
O2 Fe1 N3 C12 -15.1(3) . . . . ?
O1 Fe1 N3 C12 -90.6(3) . . . . ?
N13 Fe1 N3 C12 86.9(3) . . . . ?
N1 Fe1 N3 C12 171.3(3) . . . . ?
N2 Fe1 N3 C12 -171.3(3) . . . . ?
O2 Fe1 N3 C8 160.5(3) . . . . ?
O1 Fe1 N3 C8 85.0(3) . . . . ?
N13 Fe1 N3 C8 -97.5(3) . . . . ?
N1 Fe1 N3 C8 -13.1(5) . . . . ?
N2 Fe1 N3 C8 4.3(3) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
Fe1 N1 C1 C2 174.2(3) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
Fe1 N1 C5 C4 -172.8(3) . . . . ?
C1 N1 C5 C6 -179.9(4) . . . . ?
Fe1 N1 C5 C6 6.0(5) . . . . ?
C3 C4 C5 N1 -2.6(7) . . . . ?
C3 C4 C5 C6 178.7(4) . . . . ?
C7 N2 C6 C5 -162.2(3) . . . . ?
C13 N2 C6 C5 71.7(4) . . . . ?
Fe1 N2 C6 C5 -41.5(4) . . . . ?
N1 C5 C6 N2 25.1(5) . . . . ?
C4 C5 C6 N2 -156.2(4) . . . . ?
C6 N2 C7 C8 142.8(4) . . . . ?
C13 N2 C7 C8 -91.8(4) . . . . ?
Fe1 N2 C7 C8 24.2(4) . . . . ?
C12 N3 C8 C9 0.3(6) . . . . ?
Fe1 N3 C8 C9 -175.5(3) . . . . ?
C12 N3 C8 C7 -175.8(4) . . . . ?
Fe1 N3 C8 C7 8.4(5) . . . . ?
N2 C7 C8 N3 -22.4(5) . . . . ?
N2 C7 C8 C9 161.6(4) . . . . ?
N3 C8 C9 C10 -0.7(7) . . . . ?
C7 C8 C9 C10 175.3(4) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C8 N3 C12 C11 0.1(7) . . . . ?
Fe1 N3 C12 C11 175.6(3) . . . . ?
C10 C11 C12 N3 -0.1(7) . . . . ?
C7 N2 C13 C14 81.8(4) . . . . ?
C6 N2 C13 C14 -151.9(3) . . . . ?
Fe1 N2 C13 C14 -37.5(4) . . . . ?
N2 C13 C14 O1 49.7(4) . . . . ?
C13 C14 O1 Fe2 162.2(3) . . . . ?
C13 C14 O1 Fe1 -37.4(4) . . . . ?
N7 Fe2 O1 C14 -16.4(4) . . . . ?
N10 Fe2 O1 C14 78.5(4) . . . . ?
O2 Fe2 O1 C14 163.1(4) . . . . ?
N4 Fe2 O1 C14 -142.3(4) . . . . ?
N4 Fe2 O1 C14 -106.8(4) 5_656 . . . ?
N7 Fe2 O1 Fe1 -178.29(17) . . . . ?
N10 Fe2 O1 Fe1 -83.39(16) . . . . ?
O2 Fe2 O1 Fe1 1.22(12) . . . . ?
N4 Fe2 O1 Fe1 55.9(4) . . . . ?
N4 Fe2 O1 Fe1 91.35(15) 5_656 . . . ?
O2 Fe1 O1 C14 -166.9(3) . . . . ?
N13 Fe1 O1 C14 -139(3) . . . . ?
N3 Fe1 O1 C14 -64.9(3) . . . . ?
N1 Fe1 O1 C14 87.5(3) . . . . ?
N2 Fe1 O1 C14 13.5(3) . . . . ?
O2 Fe1 O1 Fe2 -1.29(12) . . . . ?
N13 Fe1 O1 Fe2 27(3) . . . . ?
N3 Fe1 O1 Fe2 100.72(14) . . . . ?
N1 Fe1 O1 Fe2 -106.83(15) . . . . ?
N2 Fe1 O1 Fe2 179.16(15) . . . . ?
O1 Fe1 O2 C15 163.1(3) . . . . ?
N13 Fe1 O2 C15 -15.6(3) . . . . ?
N3 Fe1 O2 C15 77.0(3) . . . . ?
N1 Fe1 O2 C15 -106.1(3) . . . . ?
N2 Fe1 O2 C15 164.2(3) . . . . ?
O1 Fe1 O2 Fe2 1.22(12) . . . . ?
N13 Fe1 O2 Fe2 -177.51(14) . . . . ?
N3 Fe1 O2 Fe2 -84.83(14) . . . . ?
N1 Fe1 O2 Fe2 92.06(14) . . . . ?
N2 Fe1 O2 Fe2 2.3(4) . . . . ?
O1 Fe2 O2 C15 -163.6(3) . . . . ?
N7 Fe2 O2 C15 -162.0(5) . . . . ?
N10 Fe2 O2 C15 -57.8(3) . . . . ?
N4 Fe2 O2 C15 32.9(3) . . . . ?
N4 Fe2 O2 C15 106.1(3) 5_656 . . . ?
O1 Fe2 O2 Fe1 -1.25(12) . . . . ?
N7 Fe2 O2 Fe1 0.4(6) . . . . ?
N10 Fe2 O2 Fe1 104.60(16) . . . . ?
N4 Fe2 O2 Fe1 -164.66(14) . . . . ?
N4 Fe2 O2 Fe1 -91.48(14) 5_656 . . . ?
O1 Fe2 N4 N5 -115.5(4) . . . . ?
N7 Fe2 N4 N5 120.4(4) . . . . ?
N10 Fe2 N4 N5 25.4(4) . . . . ?
O2 Fe2 N4 N5 -64.0(4) . . . . ?
N4 Fe2 N4 N5 -152.8(5) 5_656 . . . ?
O1 Fe2 N4 Fe2 37.3(4) . . . 5_656 ?
N7 Fe2 N4 Fe2 -86.75(19) . . . 5_656 ?
N10 Fe2 N4 Fe2 178.22(18) . . . 5_656 ?
O2 Fe2 N4 Fe2 88.85(15) . . . 5_656 ?
N4 Fe2 N4 Fe2 0.0 5_656 . . 5_656 ?
Fe2 N4 N5 N6 177(100) . . . . ?
Fe2 N4 N5 N6 27(13) 5_656 . . . ?
O1 Fe2 N7 N8 162.7(6) . . . . ?
N10 Fe2 N7 N8 57.7(6) . . . . ?
O2 Fe2 N7 N8 161.0(5) . . . . ?
N4 Fe2 N7 N8 -34.1(6) . . . . ?
N4 Fe2 N7 N8 -107.1(6) 5_656 . . . ?
Fe2 N7 N8 N9 109(9) . . . . ?
O1 Fe2 N10 N11 -119.2(4) . . . . ?
N7 Fe2 N10 N11 -28.0(4) . . . . ?
O2 Fe2 N10 N11 168.5(4) . . . . ?
N4 Fe2 N10 N11 73.9(4) . . . . ?
N4 Fe2 N10 N11 80.1(7) 5_656 . . . ?
Fe2 N10 N11 N12 -174(100) . . . . ?
O2 Fe1 N13 N14 -85.6(4) . . . . ?
O1 Fe1 N13 N14 -113(3) . . . . ?
N3 Fe1 N13 N14 172.7(4) . . . . ?
N1 Fe1 N13 N14 20.3(4) . . . . ?
N2 Fe1 N13 N14 94.4(4) . . . . ?
Fe1 N13 N14 N15 116(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.129