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

 
data_feh2o90k 
 
_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                    9.2092(8) 
_cell_length_b                    9.2785(8) 
_cell_length_c                    10.6971(10) 
_cell_angle_alpha                 84.406(2) 
_cell_angle_beta                  84.601(2) 
_cell_angle_gamma                 79.076(2) 
_cell_volume                      890.53(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     90 
_cell_measurement_reflns_used     5203
_cell_measurement_theta_min       2.2 
_cell_measurement_theta_max       30.1 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.746 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              484 
_exptl_absorpt_coefficient_mu     0.921 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7697 
_exptl_absorpt_correction_T_max   0.8667 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2008)'
 
_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 5s 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_%         0 
_diffrn_reflns_number             13431 
_diffrn_reflns_av_R_equivalents   0.0222 
_diffrn_reflns_av_sigmaI/netI     0.0289 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.92 
_diffrn_reflns_theta_max          30.12 
_reflns_number_total              5181 
_reflns_number_gt                 3979 
_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)+(0.0619P)²+0.4038P] 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          5181 
_refine_ls_number_parameters      304 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0573 
_refine_ls_R_factor_gt            0.0397 
_refine_ls_wR_factor_ref          0.1132 
_refine_ls_wR_factor_gt           0.1040 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.058 
_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 0.24620(3) 0.37394(3) 0.12910(2) 0.01619(9) Uani 1 1 d . . . 
O1 O 0.24044(17) 0.21478(17) 0.27801(14) 0.0229(3) Uani 1 1 d . . . 
H1A H 0.256(3) 0.234(3) 0.355(3) 0.050(9) Uiso 1 1 d . . . 
H1B H 0.239(3) 0.129(4) 0.264(3) 0.045(9) Uiso 1 1 d . . . 
O2 O 0.24936(17) 0.53099(17) -0.02884(15) 0.0233(3) Uani 1 1 d . . . 
H2A H 0.274(5) 0.617(5) -0.023(4) 0.012(5) Uiso 0.54(3) 1 d P . . 
H2B H 0.177(5) 0.548(4) -0.087(4) 0.012(5) Uiso 0.54(3) 1 d P . . 
H2C H 0.168(6) 0.604(5) 0.003(5) 0.012(5) Uiso 0.46(3) 1 d P . . 
H2D H 0.291(5) 0.511(5) -0.116(5) 0.012(5) Uiso 0.46(3) 1 d P . . 
O3 O 0.01385(15) 0.44695(15) 0.16190(13) 0.0205(3) Uani 1 1 d . . . 
O4 O -0.16295(16) 0.57560(19) 0.28557(16) 0.0315(4) Uani 1 1 d . . . 
O5 O 0.39733(16) 0.71632(17) 0.47685(14) 0.0248(3) Uani 1 1 d . . . 
O6 O 0.47739(15) 0.31245(16) 0.09390(13) 0.0223(3) Uani 1 1 d . . . 
O7 O 0.66199(15) 0.20130(18) -0.03174(14) 0.0259(3) Uani 1 1 d . . . 
O8 O 0.11394(16) 0.03216(18) -0.22717(14) 0.0270(3) Uani 1 1 d . . . 
N1 N 0.22778(17) 0.53686(17) 0.26802(15) 0.0161(3) Uani 1 1 d . . . 
N2 N 0.04389(17) 0.65895(19) 0.41359(16) 0.0204(3) Uani 1 1 d . . . 
N3 N 0.15471(18) 0.70076(19) 0.46957(16) 0.0200(3) Uani 1 1 d . . . 
N4 N 0.33396(17) 0.58762(17) 0.32488(15) 0.0169(3) Uani 1 1 d . . . 
N5 N 0.27507(17) 0.20782(18) -0.01032(15) 0.0164(3) Uani 1 1 d . . . 
N6 N 0.46336(17) 0.09447(19) -0.15630(15) 0.0195(3) Uani 1 1 d . . . 
N7 N 0.35587(17) 0.05192(18) -0.21585(15) 0.0186(3) Uani 1 1 d . . . 
N8 N 0.17354(17) 0.15113(18) -0.06708(15) 0.0178(3) Uani 1 1 d . . . 
C1 C -0.0318(2) 0.5301(2) 0.25069(19) 0.0197(4) Uani 1 1 d . . . 
C2 C 0.08823(19) 0.5793(2) 0.31674(18) 0.0159(3) Uani 1 1 d . . . 
C3 C 0.1105(2) 0.7940(3) 0.5734(2) 0.0314(5) Uani 1 1 d . . . 
H3A H 0.0065 0.7924 0.6021 0.047 Uiso 1 1 calc R . . 
H3B H 0.1221 0.8951 0.5451 0.047 Uiso 1 1 calc R . . 
H3C H 0.1732 0.7571 0.6430 0.047 Uiso 1 1 calc R . . 
C4 C 0.3015(2) 0.6714(2) 0.42642(18) 0.0176(3) Uani 1 1 d . . . 
C5 C 0.4898(2) 0.5437(2) 0.2767(2) 0.0262(4) Uani 1 1 d . . . 
H5A H 0.5452 0.6212 0.2885 0.039 Uiso 1 1 calc R . . 
H5B H 0.4942 0.5292 0.1868 0.039 Uiso 1 1 calc R . . 
H5C H 0.5338 0.4517 0.3228 0.039 Uiso 1 1 calc R . . 
C6 C 0.5289(2) 0.2324(2) 0.00590(18) 0.0178(4) Uani 1 1 d . . . 
C7 C 0.41464(19) 0.1728(2) -0.05876(17) 0.0159(3) Uani 1 1 d . . . 
C8 C 0.4064(2) -0.0315(2) -0.32593(19) 0.0239(4) Uani 1 1 d . . . 
H8A H 0.5062 -0.0159 -0.3570 0.036 Uiso 1 1 calc R . . 
H8B H 0.3383 0.0021 -0.3922 0.036 Uiso 1 1 calc R . . 
H8C H 0.4086 -0.1365 -0.3022 0.036 Uiso 1 1 calc R . . 
C9 C 0.2077(2) 0.0762(2) -0.17410(18) 0.0181(4) Uani 1 1 d . . . 
C10 C 0.0194(2) 0.1889(3) -0.0159(2) 0.0271(4) Uani 1 1 d . . . 
H10A H 0.0152 0.1776 0.0764 0.041 Uiso 1 1 calc R . . 
H10B H -0.0393 0.1232 -0.0457 0.041 Uiso 1 1 calc R . . 
H10C H -0.0211 0.2911 -0.0439 0.041 Uiso 1 1 calc R . . 
O9 O 0.19734(17) 0.94196(17) 0.24941(15) 0.0234(3) Uani 1 1 d . . . 
H9A H 0.110(4) 0.936(4) 0.239(3) 0.057(10) Uiso 1 1 d . . . 
H9B H 0.250(3) 0.904(3) 0.190(3) 0.029(7) Uiso 1 1 d . . . 
O10 O 0.30039(19) 0.2830(2) 0.50002(16) 0.0329(4) Uani 1 1 d . . . 
H0A H 0.246(4) 0.314(4) 0.550(3) 0.049(10) Uiso 1 1 d . . . 
H0B H 0.381(4) 0.292(4) 0.519(3) 0.060(11) 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 2.0679(15) . ? 
Fe1 O6 2.1050(14) . ? 
Fe1 O2 2.1226(15) . ? 
Fe1 O3 2.1251(14) . ? 
Fe1 N1 2.1945(15) . ? 
Fe1 N5 2.2111(16) . ? 
O1 H1A 0.89(3) . ? 
O1 H1B 0.82(3) . ? 
O2 H2A 0.88(4) . ? 
O2 H2B 0.94(4) . ? 
O2 H2C 0.97(5) . ? 
O2 H2D 1.00(5) . ? 
O3 C1 1.272(2) . ? 
O4 C1 1.237(2) . ? 
O5 C4 1.231(2) . ? 
O6 C6 1.258(2) . ? 
O7 C6 1.242(2) . ? 
O8 C9 1.227(2) . ? 
N1 C2 1.342(2) . ? 
N1 N4 1.375(2) . ? 
N2 C2 1.320(2) . ? 
N2 N3 1.364(2) . ? 
N3 C4 1.372(2) . ? 
N3 C3 1.455(2) . ? 
N4 C4 1.375(2) . ? 
N4 C5 1.474(2) . ? 
N5 C7 1.332(2) . ? 
N5 N8 1.369(2) . ? 
N6 C7 1.324(2) . ? 
N6 N7 1.363(2) . ? 
N7 C9 1.378(2) . ? 
N7 C8 1.463(2) . ? 
N8 C9 1.377(2) . ? 
N8 C10 1.463(2) . ? 
C1 C2 1.527(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 1.524(2) . ? 
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 H9A 0.84(4) . ? 
O9 H9B 0.82(3) . ? 
O10 H0A 0.74(3) . ? 
O10 H0B 0.81(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 
O1 Fe1 O6 92.29(6) . . ? 
O1 Fe1 O2 177.51(6) . . ? 
O6 Fe1 O2 88.04(6) . . ? 
O1 Fe1 O3 90.05(6) . . ? 
O6 Fe1 O3 177.18(5) . . ? 
O2 Fe1 O3 89.69(6) . . ? 
O1 Fe1 N1 87.93(6) . . ? 
O6 Fe1 N1 102.37(5) . . ? 
O2 Fe1 N1 94.41(6) . . ? 
O3 Fe1 N1 76.12(5) . . ? 
O1 Fe1 N5 91.88(6) . . ? 
O6 Fe1 N5 75.22(5) . . ? 
O2 Fe1 N5 85.82(6) . . ? 
O3 Fe1 N5 106.31(5) . . ? 
N1 Fe1 N5 177.57(6) . . ? 
Fe1 O1 H1A 120(2) . . ? 
Fe1 O1 H1B 120(2) . . ? 
H1A O1 H1B 119(3) . . ? 
Fe1 O2 H2A 122(3) . . ? 
Fe1 O2 H2B 123(2) . . ? 
H2A O2 H2B 106(4) . . ? 
Fe1 O2 H2C 97(3) . . ? 
H2A O2 H2C 67(3) . . ? 
H2B O2 H2C 72(3) . . ? 
Fe1 O2 H2D 127(3) . . ? 
H2A O2 H2D 100(4) . . ? 
H2B O2 H2D 67(3) . . ? 
H2C O2 H2D 132(4) . . ? 
C1 O3 Fe1 118.07(11) . . ? 
C6 O6 Fe1 119.69(12) . . ? 
C2 N1 N4 114.82(15) . . ? 
C2 N1 Fe1 113.05(12) . . ? 
N4 N1 Fe1 131.51(12) . . ? 
C2 N2 N3 115.04(15) . . ? 
N2 N3 C4 123.87(16) . . ? 
N2 N3 C3 116.93(15) . . ? 
C4 N3 C3 118.92(16) . . ? 
C4 N4 N1 123.06(15) . . ? 
C4 N4 C5 119.31(15) . . ? 
N1 N4 C5 117.59(15) . . ? 
C7 N5 N8 114.92(15) . . ? 
C7 N5 Fe1 113.09(11) . . ? 
N8 N5 Fe1 131.29(12) . . ? 
C7 N6 N7 115.10(15) . . ? 
N6 N7 C9 123.83(15) . . ? 
N6 N7 C8 116.20(15) . . ? 
C9 N7 C8 119.87(15) . . ? 
N5 N8 C9 123.49(15) . . ? 
N5 N8 C10 115.87(15) . . ? 
C9 N8 C10 120.30(15) . . ? 
O4 C1 O3 125.89(18) . . ? 
O4 C1 C2 118.13(17) . . ? 
O3 C1 C2 115.97(16) . . ? 
N2 C2 N1 127.47(17) . . ? 
N2 C2 C1 117.03(16) . . ? 
N1 C2 C1 115.50(16) . . ? 
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 121.76(17) . . ? 
O5 C4 N4 122.63(17) . . ? 
N3 C4 N4 115.60(16) . . ? 
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 125.40(17) . . ? 
O7 C6 C7 119.12(17) . . ? 
O6 C6 C7 115.48(16) . . ? 
N6 C7 N5 127.35(16) . . ? 
N6 C7 C6 117.39(16) . . ? 
N5 C7 C6 115.26(16) . . ? 
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 N8 122.63(17) . . ? 
O8 C9 N7 122.45(17) . . ? 
N8 C9 N7 114.90(15) . . ? 
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 . . ? 
H9A O9 H9B 107(3) . . ? 
H0A O10 H0B 106(4) . . ? 
 
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 79.51(14) . . . . ? 
O6 Fe1 O3 C1 -66.3(11) . . . . ? 
O2 Fe1 O3 C1 -102.96(14) . . . . ? 
N1 Fe1 O3 C1 -8.34(14) . . . . ? 
N5 Fe1 O3 C1 171.48(14) . . . . ? 
O1 Fe1 O6 C6 100.34(15) . . . . ? 
O2 Fe1 O6 C6 -77.19(15) . . . . ? 
O3 Fe1 O6 C6 -113.9(11) . . . . ? 
N1 Fe1 O6 C6 -171.28(14) . . . . ? 
N5 Fe1 O6 C6 9.00(14) . . . . ? 
O1 Fe1 N1 C2 -80.44(13) . . . . ? 
O6 Fe1 N1 C2 -172.33(13) . . . . ? 
O2 Fe1 N1 C2 98.71(13) . . . . ? 
O3 Fe1 N1 C2 10.12(12) . . . . ? 
N5 Fe1 N1 C2 -165.9(13) . . . . ? 
O1 Fe1 N1 N4 89.89(16) . . . . ? 
O6 Fe1 N1 N4 -2.00(17) . . . . ? 
O2 Fe1 N1 N4 -90.96(16) . . . . ? 
O3 Fe1 N1 N4 -179.55(17) . . . . ? 
N5 Fe1 N1 N4 4.4(15) . . . . ? 
C2 N2 N3 C4 3.7(3) . . . . ? 
C2 N2 N3 C3 177.48(18) . . . . ? 
C2 N1 N4 C4 2.0(3) . . . . ? 
Fe1 N1 N4 C4 -168.17(14) . . . . ? 
C2 N1 N4 C5 179.39(16) . . . . ? 
Fe1 N1 N4 C5 9.2(2) . . . . ? 
O1 Fe1 N5 C7 -101.74(13) . . . . ? 
O6 Fe1 N5 C7 -9.87(13) . . . . ? 
O2 Fe1 N5 C7 79.21(13) . . . . ? 
O3 Fe1 N5 C7 167.66(12) . . . . ? 
N1 Fe1 N5 C7 -16.4(15) . . . . ? 
O1 Fe1 N5 N8 88.49(16) . . . . ? 
O6 Fe1 N5 N8 -179.64(17) . . . . ? 
O2 Fe1 N5 N8 -90.56(16) . . . . ? 
O3 Fe1 N5 N8 -2.11(17) . . . . ? 
N1 Fe1 N5 N8 173.9(13) . . . . ? 
C7 N6 N7 C9 -5.2(3) . . . . ? 
C7 N6 N7 C8 178.46(17) . . . . ? 
C7 N5 N8 C9 -6.4(3) . . . . ? 
Fe1 N5 N8 C9 163.19(14) . . . . ? 
C7 N5 N8 C10 -179.67(17) . . . . ? 
Fe1 N5 N8 C10 -10.1(2) . . . . ? 
Fe1 O3 C1 O4 -176.18(17) . . . . ? 
Fe1 O3 C1 C2 5.3(2) . . . . ? 
N3 N2 C2 N1 -0.5(3) . . . . ? 
N3 N2 C2 C1 -179.87(16) . . . . ? 
N4 N1 C2 N2 -2.2(3) . . . . ? 
Fe1 N1 C2 N2 169.81(16) . . . . ? 
N4 N1 C2 C1 177.19(15) . . . . ? 
Fe1 N1 C2 C1 -10.8(2) . . . . ? 
O4 C1 C2 N2 4.9(3) . . . . ? 
O3 C1 C2 N2 -176.40(17) . . . . ? 
O4 C1 C2 N1 -174.54(18) . . . . ? 
O3 C1 C2 N1 4.1(3) . . . . ? 
N2 N3 C4 O5 177.04(18) . . . . ? 
C3 N3 C4 O5 3.3(3) . . . . ? 
N2 N3 C4 N4 -3.8(3) . . . . ? 
C3 N3 C4 N4 -177.46(19) . . . . ? 
N1 N4 C4 O5 179.93(18) . . . . ? 
C5 N4 C4 O5 2.6(3) . . . . ? 
N1 N4 C4 N3 0.7(3) . . . . ? 
C5 N4 C4 N3 -176.60(17) . . . . ? 
Fe1 O6 C6 O7 172.38(16) . . . . ? 
Fe1 O6 C6 C7 -6.6(2) . . . . ? 
N7 N6 C7 N5 3.3(3) . . . . ? 
N7 N6 C7 C6 -175.90(16) . . . . ? 
N8 N5 C7 N6 2.2(3) . . . . ? 
Fe1 N5 C7 N6 -169.32(16) . . . . ? 
N8 N5 C7 C6 -178.58(15) . . . . ? 
Fe1 N5 C7 C6 9.9(2) . . . . ? 
O7 C6 C7 N6 -2.5(3) . . . . ? 
O6 C6 C7 N6 176.48(17) . . . . ? 
O7 C6 C7 N5 178.17(17) . . . . ? 
O6 C6 C7 N5 -2.8(3) . . . . ? 
N5 N8 C9 O8 -176.46(19) . . . . ? 
C10 N8 C9 O8 -3.5(3) . . . . ? 
N5 N8 C9 N7 4.7(3) . . . . ? 
C10 N8 C9 N7 177.65(18) . . . . ? 
N6 N7 C9 O8 -177.40(19) . . . . ? 
C8 N7 C9 O8 -1.2(3) . . . . ? 
N6 N7 C9 N8 1.4(3) . . . . ? 
C8 N7 C9 N8 177.68(17) . . . . ? 
 
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 H1A O10  0.89(3) 1.76(3) 2.649(2) 174(3) . 
O2 H2A O6  0.88(4) 2.52(4) 3.128(2) 126(3) 2_665 
O2 H2A O7  0.88(4) 2.04(4) 2.905(2) 167(4) 2_665 
O2 H2B O3  0.94(4) 1.99(4) 2.889(2) 160(3) 2_565 
O2 H2B O4  0.94(4) 2.53(4) 3.224(2) 131(3) 2_565 
O10 H0A O4  0.74(3) 2.12(3) 2.827(2) 159(4) 2_566 
O10 H0A N2  0.74(3) 2.63(3) 3.177(2) 132(3) 2_566 
O10 H0B O5  0.81(4) 2.03(4) 2.819(2) 164(4) 2_666 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              30.12 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    1.248 
_refine_diff_density_min   -0.414 
_refine_diff_density_rms    0.085 

