# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © The Royal Society of Chemistry 2014

 
data_fed2o90k 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C10 H20 Fe N8 O10' 
_chemical_formula_weight          468.19 
 
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            triclinic 
_symmetry_space_group_name_H-M    'P -1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.1747(6) 
_cell_length_b                    9.2567(6) 
_cell_length_c                    10.6372(7) 
_cell_angle_alpha                 84.289(1) 
_cell_angle_beta                  84.409(1) 
_cell_angle_gamma                 79.246(1) 
_cell_volume                      880.24(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     90 
_cell_measurement_reflns_used     7857 
_cell_measurement_theta_min       2.2 
_cell_measurement_theta_max       30.0 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.766 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              484 
_exptl_absorpt_coefficient_mu     0.931 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7938 
_exptl_absorpt_correction_T_max   0.9126 
_exptl_absorpt_process_details    'twinabs 2008/4'
 
_exptl_special_details 
; 
The data collection covered over a full sphere of reciprocal space by a
combination of four sets of exposures; each set had a different φ angle (0,
90, 180 and 270°) for the crystal and each exposure of 10s covered 0.3° in 
ω. The crystal-to-detector distance was 4 cm and the detector swing angle 
was -32°. Crystal decay was monitored by repeating the measurement of the 
initial 50 frames at the end of data collection and analyzing the duplicate 
reflections.
; 
 
_diffrn_ambient_temperature       90 
_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   'Bruker SMART 1000 CCD diffractometer' 
_diffrn_measurement_method        ω_scan 
_diffrn_detector_area_resol_mean  8.192 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             24706 
_diffrn_reflns_av_R_equivalents   0.0356
_diffrn_reflns_av_sigmaI/netI     0.0232 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.93 
_diffrn_reflns_theta_max          30.03 
_reflns_number_total              5122 
_reflns_number_gt                 4232 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART (Bruker, 1998)' 
_computing_cell_refinement        'SAINT (Bruker, 1998)' 
_computing_data_reduction         'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)' 
_computing_publication_material   'SHELXTL (Sheldrick, 2008)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0492P)²+0.3236P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5122 
_refine_ls_number_parameters      304 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0453 
_refine_ls_R_factor_gt            0.0341 
_refine_ls_wR_factor_ref          0.0911 
_refine_ls_wR_factor_gt           0.0865 
_refine_ls_goodness_of_fit_ref    1.073 
_refine_ls_restrained_S_all       1.073 
_refine_ls_shift/su_max           0.000 
_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 0.24643(2) 0.37267(2) 0.128995(19) 0.01358(7) Uani 1 1 d . . . 
O1 O 0.23912(13) 0.21402(13) 0.27925(11) 0.0206(2) Uani 1 1 d . . . 
D1A H 0.265(3) 0.231(3) 0.356(3) 0.050(7) Uiso 1 1 d . . . 
D1B H 0.233(2) 0.131(3) 0.272(2) 0.025(5) Uiso 1 1 d . . . 
O2 O 0.25016(14) 0.53078(13) -0.02930(12) 0.0178(2) Uani 1 1 d . . . 
D2A H 0.275(3) 0.615(3) -0.023(2) 0.012(4) Uiso 0.74(3) 1 d P . . 
D2B H 0.188(3) 0.538(3) -0.081(3) 0.012(4) Uiso 0.74(3) 1 d P . . 
D2C H 0.183(9) 0.597(8) 0.003(7) 0.012(4) Uiso 0.26(3) 1 d P . . 
D2D H 0.284(9) 0.519(8) -0.092(8) 0.012(4) Uiso 0.26(3) 1 d P . . 
O3 O 0.01506(12) 0.44652(12) 0.16192(10) 0.0176(2) Uani 1 1 d . . . 
O4 O -0.16172(13) 0.57535(15) 0.28535(12) 0.0270(3) Uani 1 1 d . . . 
O5 O 0.39929(12) 0.71491(13) 0.47634(11) 0.0218(2) Uani 1 1 d . . . 
O6 O 0.47644(12) 0.31148(12) 0.09432(11) 0.0188(2) Uani 1 1 d . . . 
O7 O 0.66220(12) 0.20189(14) -0.03235(11) 0.0215(2) Uani 1 1 d . . . 
O8 O 0.11455(12) 0.03132(14) -0.22780(11) 0.0223(2) Uani 1 1 d . . . 
N1 N 0.22948(13) 0.53604(14) 0.26782(12) 0.0138(2) Uani 1 1 d . . . 
N2 N 0.04512(14) 0.65841(15) 0.41357(12) 0.0179(3) Uani 1 1 d . . . 
N3 N 0.15642(14) 0.69919(15) 0.46988(12) 0.0176(3) Uani 1 1 d . . . 
N4 N 0.33558(13) 0.58679(14) 0.32421(12) 0.0144(2) Uani 1 1 d . . . 
N5 N 0.27532(13) 0.20712(14) -0.01066(12) 0.0142(2) Uani 1 1 d . . . 
N6 N 0.46412(14) 0.09378(15) -0.15672(12) 0.0167(2) Uani 1 1 d . . . 
N7 N 0.35622(14) 0.05169(14) -0.21643(12) 0.0162(2) Uani 1 1 d . . . 
N8 N 0.17343(13) 0.15006(14) -0.06717(12) 0.0148(2) Uani 1 1 d . . . 
C1 C -0.03062(16) 0.52971(17) 0.25092(14) 0.0167(3) Uani 1 1 d . . . 
C2 C 0.08964(16) 0.57804(16) 0.31682(14) 0.0143(3) Uani 1 1 d . . . 
C3 C 0.11208(19) 0.7930(2) 0.57335(17) 0.0263(4) Uani 1 1 d . . . 
H3A H 0.0073 0.7922 0.6018 0.039 Uiso 1 1 calc R . . 
H3B H 0.1250 0.8940 0.5444 0.039 Uiso 1 1 calc R . . 
H3C H 0.1740 0.7560 0.6438 0.039 Uiso 1 1 calc R . . 
C4 C 0.30342(16) 0.67031(16) 0.42613(14) 0.0153(3) Uani 1 1 d . . . 
C5 C 0.49084(17) 0.54246(19) 0.27594(16) 0.0205(3) Uani 1 1 d . . . 
H5A H 0.5468 0.6202 0.2867 0.031 Uiso 1 1 calc R . . 
H5B H 0.4951 0.5268 0.1858 0.031 Uiso 1 1 calc R . . 
H5C H 0.5345 0.4507 0.3230 0.031 Uiso 1 1 calc R . . 
C6 C 0.52878(16) 0.23224(16) 0.00552(14) 0.0148(3) Uani 1 1 d . . . 
C7 C 0.41548(16) 0.17138(16) -0.05890(14) 0.0140(3) Uani 1 1 d . . . 
C8 C 0.40723(17) -0.03210(19) -0.32630(15) 0.0205(3) Uani 1 1 d . . . 
H8A H 0.5054 -0.0124 -0.3603 0.031 Uiso 1 1 calc R . . 
H8B H 0.3365 -0.0025 -0.3915 0.031 Uiso 1 1 calc R . . 
H8C H 0.4141 -0.1377 -0.3010 0.031 Uiso 1 1 calc R . . 
C9 C 0.20796(16) 0.07516(16) -0.17456(14) 0.0154(3) Uani 1 1 d . . . 
C10 C 0.01906(17) 0.18996(18) -0.01631(16) 0.0206(3) Uani 1 1 d . . . 
H10A H 0.0139 0.1775 0.0765 0.031 Uiso 1 1 calc R . . 
H10B H -0.0412 0.1261 -0.0473 0.031 Uiso 1 1 calc R . . 
H10C H -0.0192 0.2931 -0.0439 0.031 Uiso 1 1 calc R . . 
O9 O 0.19668(14) -0.05946(13) 0.25068(12) 0.0206(2) Uani 1 1 d . . . 
D9A H 0.111(3) -0.063(3) 0.242(2) 0.034(6) Uiso 1 1 d . . . 
D9B H 0.249(3) -0.099(3) 0.194(2) 0.034(6) Uiso 1 1 d . . . 
O10 O 0.29973(15) 0.28214(17) 0.50110(12) 0.0288(3) Uani 1 1 d . . . 
D10A H 0.245(3) 0.317(3) 0.555(3) 0.042(7) Uiso 1 1 d . . . 
D10B H 0.382(3) 0.290(3) 0.514(2) 0.043(7) Uiso 1 1 d . . . 
 
 
_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 O1 2.0650(12) . ? 
Fe1 O6 2.0867(11) . ? 
Fe1 O3 2.1112(11) . ? 
Fe1 O2 2.1203(12) . ? 
Fe1 N1 2.1918(12) . ? 
Fe1 N5 2.2023(12) . ? 
O1 D1A 0.91(3) . ? 
O1 D1B 0.80(2) . ? 
O2 D2A 0.86(3) . ? 
O2 D2B 0.82(3) . ? 
O2 D2C 0.86(8) . ? 
O2 D2D 0.72(9) . ? 
O3 C1 1.2698(18) . ? 
O4 C1 1.2307(19) . ? 
O5 C4 1.2249(18) . ? 
O6 C6 1.2566(18) . ? 
O7 C6 1.2400(18) . ? 
O8 C9 1.2207(18) . ? 
N1 C2 1.3390(18) . ? 
N1 N4 1.3670(16) . ? 
N2 C2 1.3179(19) . ? 
N2 N3 1.3609(17) . ? 
N3 C4 1.3693(19) . ? 
N3 C3 1.4496(19) . ? 
N4 C4 1.3710(18) . ? 
N4 C5 1.4637(19) . ? 
N5 C7 1.3315(18) . ? 
N5 N8 1.3678(16) . ? 
N6 C7 1.3177(18) . ? 
N6 N7 1.3605(17) . ? 
N7 C9 1.3735(19) . ? 
N7 C8 1.4577(19) . ? 
N8 C9 1.3752(18) . ? 
N8 C10 1.4595(18) . ? 
C1 C2 1.519(2) . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 C7 1.5172(19) . ? 
C8 H8A 0.9800 . ? 
C8 H8B 0.9800 . ? 
C8 H8C 0.9800 . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C10 H10C 0.9800 . ? 
O9 D9A 0.80(3) . ? 
O9 D9B 0.80(3) . ? 
O10 D10A 0.78(3) . ? 
O10 D10B 0.80(3) . ? 
 
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 
O1 Fe1 O6 92.33(5) . . ? 
O1 Fe1 O3 90.06(5) . . ? 
O6 Fe1 O3 176.92(4) . . ? 
O1 Fe1 O2 177.87(5) . . ? 
O6 Fe1 O2 88.30(5) . . ? 
O3 Fe1 O2 89.38(5) . . ? 
O1 Fe1 N1 87.92(5) . . ? 
O6 Fe1 N1 101.95(4) . . ? 
O3 Fe1 N1 76.19(4) . . ? 
O2 Fe1 N1 93.94(5) . . ? 
O1 Fe1 N5 92.15(5) . . ? 
O6 Fe1 N5 75.27(4) . . ? 
O3 Fe1 N5 106.60(4) . . ? 
O2 Fe1 N5 86.04(5) . . ? 
N1 Fe1 N5 177.21(4) . . ? 
Fe1 O1 D1A 119.9(17) . . ? 
Fe1 O1 D1B 124.3(16) . . ? 
D1A O1 D1B 114(2) . . ? 
Fe1 O2 D2A 121.2(17) . . ? 
Fe1 O2 D2B 119.3(18) . . ? 
D2A O2 D2B 111(2) . . ? 
Fe1 O2 D2C 96(5) . . ? 
D2A O2 D2C 63(5) . . ? 
D2B O2 D2C 81(5) . . ? 
Fe1 O2 D2D 127(6) . . ? 
D2A O2 D2D 98(6) . . ? 
D2B O2 D2D 68(6) . . ? 
D2C O2 D2D 135(8) . . ? 
C1 O3 Fe1 118.28(9) . . ? 
C6 O6 Fe1 119.88(9) . . ? 
C2 N1 N4 115.00(12) . . ? 
C2 N1 Fe1 112.58(9) . . ? 
N4 N1 Fe1 131.78(9) . . ? 
C2 N2 N3 114.89(12) . . ? 
N2 N3 C4 123.95(12) . . ? 
N2 N3 C3 116.72(12) . . ? 
C4 N3 C3 118.94(12) . . ? 
N1 N4 C4 123.09(12) . . ? 
N1 N4 C5 117.44(12) . . ? 
C4 N4 C5 119.39(12) . . ? 
C7 N5 N8 115.00(12) . . ? 
C7 N5 Fe1 113.17(9) . . ? 
N8 N5 Fe1 131.23(9) . . ? 
C7 N6 N7 115.00(12) . . ? 
N6 N7 C9 124.11(12) . . ? 
N6 N7 C8 115.97(12) . . ? 
C9 N7 C8 119.78(12) . . ? 
N5 N8 C9 123.32(12) . . ? 
N5 N8 C10 115.58(12) . . ? 
C9 N8 C10 120.63(12) . . ? 
O4 C1 O3 125.71(14) . . ? 
O4 C1 C2 118.50(14) . . ? 
O3 C1 C2 115.77(12) . . ? 
N2 C2 N1 127.37(13) . . ? 
N2 C2 C1 116.82(13) . . ? 
N1 C2 C1 115.79(13) . . ? 
N3 C3 H3A 109.5 . . ? 
N3 C3 H3B 109.5 . . ? 
H3A C3 H3B 109.5 . . ? 
N3 C3 H3C 109.5 . . ? 
H3A C3 H3C 109.5 . . ? 
H3B C3 H3C 109.5 . . ? 
O5 C4 N3 121.83(13) . . ? 
O5 C4 N4 122.65(13) . . ? 
N3 C4 N4 115.52(12) . . ? 
N4 C5 H5A 109.5 . . ? 
N4 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
N4 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
O7 C6 O6 125.55(13) . . ? 
O7 C6 C7 118.98(13) . . ? 
O6 C6 C7 115.47(12) . . ? 
N6 C7 N5 127.33(13) . . ? 
N6 C7 C6 117.69(12) . . ? 
N5 C7 C6 114.95(12) . . ? 
N7 C8 H8A 109.5 . . ? 
N7 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
N7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
O8 C9 N7 122.52(14) . . ? 
O8 C9 N8 122.69(13) . . ? 
N7 C9 N8 114.78(12) . . ? 
N8 C10 H10A 109.5 . . ? 
N8 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
N8 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
D9A O9 D9B 109(2) . . ? 
D10A O10 D10B 108(3) . . ? 
 
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 
O1 Fe1 O3 C1 79.28(11) . . . . ? 
O6 Fe1 O3 C1 -61.6(8) . . . . ? 
O2 Fe1 O3 C1 -102.77(11) . . . . ? 
N1 Fe1 O3 C1 -8.57(11) . . . . ? 
N5 Fe1 O3 C1 171.54(11) . . . . ? 
O1 Fe1 O6 C6 101.09(12) . . . . ? 
O3 Fe1 O6 C6 -118.1(8) . . . . ? 
O2 Fe1 O6 C6 -76.88(12) . . . . ? 
N1 Fe1 O6 C6 -170.55(11) . . . . ? 
N5 Fe1 O6 C6 9.47(11) . . . . ? 
O1 Fe1 N1 C2 -80.10(10) . . . . ? 
O6 Fe1 N1 C2 -172.04(10) . . . . ? 
O3 Fe1 N1 C2 10.47(10) . . . . ? 
O2 Fe1 N1 C2 98.86(10) . . . . ? 
N5 Fe1 N1 C2 -171.6(9) . . . . ? 
O1 Fe1 N1 N4 90.07(13) . . . . ? 
O6 Fe1 N1 N4 -1.88(13) . . . . ? 
O3 Fe1 N1 N4 -179.36(13) . . . . ? 
O2 Fe1 N1 N4 -90.98(13) . . . . ? 
N5 Fe1 N1 N4 -1.5(10) . . . . ? 
C2 N2 N3 C4 4.7(2) . . . . ? 
C2 N2 N3 C3 177.47(14) . . . . ? 
C2 N1 N4 C4 2.1(2) . . . . ? 
Fe1 N1 N4 C4 -167.84(11) . . . . ? 
C2 N1 N4 C5 179.04(13) . . . . ? 
Fe1 N1 N4 C5 9.1(2) . . . . ? 
O1 Fe1 N5 C7 -101.47(11) . . . . ? 
O6 Fe1 N5 C7 -9.62(10) . . . . ? 
O3 Fe1 N5 C7 167.83(10) . . . . ? 
O2 Fe1 N5 C7 79.67(11) . . . . ? 
N1 Fe1 N5 C7 -10.0(10) . . . . ? 
O1 Fe1 N5 N8 88.05(13) . . . . ? 
O6 Fe1 N5 N8 179.90(13) . . . . ? 
O3 Fe1 N5 N8 -2.65(14) . . . . ? 
O2 Fe1 N5 N8 -90.82(13) . . . . ? 
N1 Fe1 N5 N8 179(47) . . . . ? 
C7 N6 N7 C9 -5.4(2) . . . . ? 
C7 N6 N7 C8 178.97(13) . . . . ? 
C7 N5 N8 C9 -7.0(2) . . . . ? 
Fe1 N5 N8 C9 163.33(11) . . . . ? 
C7 N5 N8 C10 -179.23(13) . . . . ? 
Fe1 N5 N8 C10 -8.88(19) . . . . ? 
Fe1 O3 C1 O4 -176.19(13) . . . . ? 
Fe1 O3 C1 C2 5.28(17) . . . . ? 
N3 N2 C2 N1 -1.5(2) . . . . ? 
N3 N2 C2 C1 179.95(13) . . . . ? 
N4 N1 C2 N2 -1.8(2) . . . . ? 
Fe1 N1 C2 N2 170.15(13) . . . . ? 
N4 N1 C2 C1 176.82(12) . . . . ? 
Fe1 N1 C2 C1 -11.26(16) . . . . ? 
O4 C1 C2 N2 4.6(2) . . . . ? 
O3 C1 C2 N2 -176.74(14) . . . . ? 
O4 C1 C2 N1 -174.12(14) . . . . ? 
O3 C1 C2 N1 4.5(2) . . . . ? 
N2 N3 C4 O5 176.58(15) . . . . ? 
C3 N3 C4 O5 4.0(2) . . . . ? 
N2 N3 C4 N4 -4.3(2) . . . . ? 
C3 N3 C4 N4 -176.94(14) . . . . ? 
N1 N4 C4 O5 179.75(14) . . . . ? 
C5 N4 C4 O5 2.9(2) . . . . ? 
N1 N4 C4 N3 0.7(2) . . . . ? 
C5 N4 C4 N3 -176.16(13) . . . . ? 
Fe1 O6 C6 O7 172.01(12) . . . . ? 
Fe1 O6 C6 C7 -7.62(17) . . . . ? 
N7 N6 C7 N5 2.8(2) . . . . ? 
N7 N6 C7 C6 -175.23(12) . . . . ? 
N8 N5 C7 N6 3.1(2) . . . . ? 
Fe1 N5 C7 N6 -169.00(13) . . . . ? 
N8 N5 C7 C6 -178.85(12) . . . . ? 
Fe1 N5 C7 C6 9.03(16) . . . . ? 
O7 C6 C7 N6 -3.0(2) . . . . ? 
O6 C6 C7 N6 176.66(13) . . . . ? 
O7 C6 C7 N5 178.78(14) . . . . ? 
O6 C6 C7 N5 -1.6(2) . . . . ? 
N6 N7 C9 O8 -177.30(14) . . . . ? 
C8 N7 C9 O8 -1.8(2) . . . . ? 
N6 N7 C9 N8 1.9(2) . . . . ? 
C8 N7 C9 N8 177.36(13) . . . . ? 
N5 N8 C9 O8 -176.16(14) . . . . ? 
C10 N8 C9 O8 -4.3(2) . . . . ? 
N5 N8 C9 N7 4.7(2) . . . . ? 
C10 N8 C9 N7 176.51(13) . . . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 D1B O9  0.80(2) 1.89(2) 2.6827(17) 174(2) . 
O1 D1A O10  0.91(3) 1.74(3) 2.6379(18) 173(3) . 
O2 D2A O6  0.86(3) 2.53(3) 3.1192(16) 127(2) 2_665 
O2 D2A O7  0.86(3) 2.05(3) 2.8927(17) 167(2) 2_665 
O2 D2B O3  0.82(3) 2.10(3) 2.8938(16) 162(3) 2_565 
O2 D2D O4  0.72(9) 2.72(8) 3.2097(17) 127(7) 2_565 
O9 D9A O8  0.80(3) 2.06(3) 2.8506(16) 170(2) 2 
O9 D9B O7  0.80(3) 2.08(3) 2.8626(17) 167(2) 2_655 
O9 D9B N6  0.80(3) 2.63(2) 3.1421(18) 123(2) 2_655 
O10 D10A O4  0.78(3) 2.06(3) 2.8135(18) 162(3) 2_566 
O10 D10A N2  0.78(3) 2.62(3) 3.1665(18) 129(2) 2_566 
O10 D10B O5  0.80(3) 2.01(3) 2.8003(17) 170(3) 2_666 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              30.03 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.697 
_refine_diff_density_min   -0.282 
_refine_diff_density_rms    0.076 

