 
data_s92 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C26 H24 Fe N2 O2' 
_chemical_formula_weight          452.32 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    17.6910(2) 
_cell_length_b                    10.19880(10) 
_cell_length_c                    24.7465(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.8280(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4226.02(7) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.422 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1888 
_exptl_absorpt_coefficient_mu     0.740 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.68750 
_diffrn_radiation_type            ? 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22239 
_diffrn_reflns_av_R_equivalents   0.0677 
_diffrn_reflns_av_sigmaI/netI     0.0793 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          1.21 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              8219 
_reflns_number_observed           5887 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-92 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 16 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8203 
_refine_ls_number_parameters      559 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1118 
_refine_ls_R_factor_obs           0.0849 
_refine_ls_wR_factor_all          0.2479 
_refine_ls_wR_factor_obs          0.2231 
_refine_ls_goodness_of_fit_all    1.359 
_refine_ls_goodness_of_fit_obs    1.565 
_refine_ls_restrained_S_all       1.465 
_refine_ls_restrained_S_obs       1.565 
_refine_ls_shift/esd_max          -0.004 
_refine_ls_shift/esd_mean         0.001 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.16385(4) 0.28898(7) 0.04963(3) 0.0167(2) Uani 1 d . . 
Fe2 Fe -0.38650(4) 0.20886(8) -0.05944(3) 0.0208(2) Uani 1 d . . 
O1 O -0.0681(2) 0.1598(4) 0.0023(2) 0.0255(9) Uani 1 d . . 
O2 O 0.1378(2) 0.1843(4) -0.0947(2) 0.0271(9) Uani 1 d . . 
O3 O -0.2809(2) 0.3060(4) 0.0852(2) 0.0282(9) Uani 1 d . . 
O4 O -0.5755(2) 0.3290(4) -0.0101(2) 0.0277(9) Uani 1 d . . 
N1 N -0.0012(3) 0.1622(4) -0.0619(2) 0.0210(10) Uani 1 d . . 
H1 H 0.0365(3) 0.1979(4) -0.0716(2) 0.025 Uiso 1 calc R . 
N2 N 0.2601(3) 0.2724(4) -0.0794(2) 0.0219(10) Uani 1 d . . 
H2 H 0.3044(3) 0.2966(4) -0.0546(2) 0.026 Uiso 1 calc R . 
N3 N -0.1762(3) 0.2082(4) 0.0679(2) 0.0230(10) Uani 1 d . . 
H3 H -0.1542(3) 0.1868(4) 0.0428(2) 0.028 Uiso 1 calc R . 
N4 N -0.4500(3) 0.3242(5) 0.0533(2) 0.0256(11) Uani 1 d . . 
H4 H -0.4048(3) 0.2841(5) 0.0637(2) 0.031 Uiso 1 calc R . 
C1 C 0.0794(3) 0.4062(5) -0.0041(2) 0.0232(12) Uani 1 d . . 
H1A H 0.0719(3) 0.4195(5) -0.0426(2) 0.028 Uiso 1 calc R . 
C2 C 0.1289(3) 0.4818(5) 0.0413(2) 0.0276(13) Uani 1 d . . 
H2A H 0.1601(3) 0.5530(5) 0.0381(2) 0.033 Uiso 1 calc R . 
C3 C 0.1224(3) 0.4288(6) 0.0929(2) 0.0286(13) Uani 1 d . . 
H3A H 0.1484(3) 0.4601(6) 0.1295(2) 0.034 Uiso 1 calc R . 
C4 C 0.0696(3) 0.3204(5) 0.0791(2) 0.0251(13) Uani 1 d . . 
H4A H 0.0554(3) 0.2684(5) 0.1052(2) 0.030 Uiso 1 calc R . 
C5 C 0.0423(3) 0.3047(5) 0.0192(2) 0.0212(12) Uani 1 d . . 
C6 C -0.0131(3) 0.2024(5) -0.0137(2) 0.0181(11) Uani 1 d . . 
C7 C -0.0491(3) 0.0611(5) -0.0982(2) 0.0238(12) Uani 1 d . . 
H7A H -0.0777(3) 0.0134(5) -0.0770(2) 0.029 Uiso 1 calc R . 
H7B H -0.0138(3) -0.0003(5) -0.1082(2) 0.029 Uiso 1 calc R . 
C8 C -0.1089(3) 0.1135(5) -0.1528(2) 0.0227(12) Uani 1 d . . 
C9 C -0.1442(5) 0.2324(8) -0.1551(3) 0.060(2) Uani 1 d . . 
H9 H -0.1310(5) 0.2849(8) -0.1226(3) 0.072 Uiso 1 calc R . 
C10 C -0.1990(5) 0.2758(10) -0.2046(3) 0.076(3) Uani 1 d . . 
H10 H -0.2217(5) 0.3580(10) -0.2044(3) 0.091 Uiso 1 calc R . 
C11 C -0.2218(4) 0.2078(8) -0.2529(3) 0.049(2) Uani 1 d . . 
H11 H -0.2597(4) 0.2394(8) -0.2859(3) 0.059 Uiso 1 calc R . 
C12 C -0.1856(7) 0.0868(9) -0.2513(3) 0.084(3) Uani 1 d . . 
H12 H -0.1985(7) 0.0361(9) -0.2843(3) 0.101 Uiso 1 calc R . 
C13 C -0.1303(6) 0.0397(7) -0.2014(3) 0.071(3) Uani 1 d . . 
H13 H -0.1077(6) -0.0427(7) -0.2012(3) 0.085 Uiso 1 calc R . 
C14 C 0.1913(3) 0.1061(5) 0.0295(2) 0.0169(11) Uani 1 d . . 
H14 H 0.1547(3) 0.0417(5) 0.0114(2) 0.020 Uiso 1 calc R . 
C15 C 0.2235(3) 0.1245(5) 0.0883(2) 0.0225(12) Uani 1 d . . 
H15 H 0.2120(3) 0.0742(5) 0.1160(2) 0.027 Uiso 1 calc R . 
C16 C 0.2771(3) 0.2336(5) 0.0988(2) 0.0226(12) Uani 1 d . . 
H16 H 0.3069(3) 0.2658(5) 0.1345(2) 0.027 Uiso 1 calc R . 
C17 C 0.2768(3) 0.2836(5) 0.0458(2) 0.0202(11) Uani 1 d . . 
H17 H 0.3055(3) 0.3559(5) 0.0403(2) 0.024 Uiso 1 calc R . 
C18 C 0.2246(3) 0.2042(5) 0.0016(2) 0.0184(11) Uani 1 d . . 
C19 C 0.2031(3) 0.2194(5) -0.0607(2) 0.0211(11) Uani 1 d . . 
C20 C 0.2494(3) 0.2901(6) -0.1393(2) 0.0259(12) Uani 1 d . . 
H20A H 0.2758(3) 0.3705(6) -0.1442(2) 0.031 Uiso 1 calc R . 
H20B H 0.1929(3) 0.2996(6) -0.1600(2) 0.031 Uiso 1 calc R . 
C21 C 0.2823(3) 0.1773(6) -0.1649(2) 0.0245(13) Uani 1 d . . 
C22 C 0.2942(3) 0.0545(6) -0.1414(2) 0.0261(13) Uani 1 d . . 
H22 H 0.2829(3) 0.0389(6) -0.1078(2) 0.031 Uiso 1 calc R . 
C23 C 0.3226(4) -0.0470(6) -0.1668(2) 0.0326(14) Uani 1 d . . 
H23 H 0.3295(4) -0.1302(6) -0.1505(2) 0.039 Uiso 1 calc R . 
C24 C 0.3408(4) -0.0245(7) -0.2160(3) 0.036(2) Uani 1 d . . 
H24 H 0.3617(4) -0.0915(7) -0.2324(3) 0.043 Uiso 1 calc R . 
C25 C 0.3278(4) 0.0972(7) -0.2408(3) 0.040(2) Uani 1 d . . 
H25 H 0.3383(4) 0.1112(7) -0.2748(3) 0.049 Uiso 1 calc R . 
C26 C 0.2998(4) 0.1982(6) -0.2163(2) 0.0324(14) Uani 1 d . . 
H26 H 0.2923(4) 0.2806(6) -0.2333(2) 0.039 Uiso 1 calc R . 
C27 C -0.3421(3) 0.3900(5) -0.0355(2) 0.0216(12) Uani 1 d . . 
H27 H -0.3628(3) 0.4494(5) -0.0154(2) 0.026 Uiso 1 calc R . 
C28 C -0.3646(3) 0.3800(5) -0.0956(2) 0.0237(12) Uani 1 d . . 
H28 H -0.4018(3) 0.4322(5) -0.1220(2) 0.028 Uiso 1 calc R . 
C29 C -0.3197(3) 0.2747(6) -0.1085(2) 0.0291(13) Uani 1 d . . 
H29 H -0.3225(3) 0.2465(6) -0.1448(2) 0.035 Uiso 1 calc R . 
C30 C -0.2706(3) 0.2216(5) -0.0567(2) 0.0219(12) Uani 1 d . . 
H30 H -0.2360(3) 0.1510(5) -0.0528(2) 0.026 Uiso 1 calc R . 
C31 C -0.2829(3) 0.2948(5) -0.0110(2) 0.0191(11) Uani 1 d . . 
C32 C -0.2469(3) 0.2696(5) 0.0507(2) 0.0224(12) Uani 1 d . . 
C33 C -0.1354(3) 0.1769(6) 0.1272(2) 0.0287(14) Uani 1 d . . 
H33A H -0.1100(3) 0.0920(6) 0.1293(2) 0.034 Uiso 1 calc R . 
H33B H -0.1746(3) 0.1700(6) 0.1469(2) 0.034 Uiso 1 calc R . 
C34 C -0.0731(4) 0.2764(7) 0.1578(2) 0.0322(15) Uani 1 d . . 
C35 C -0.0775(4) 0.4072(7) 0.1410(3) 0.036(2) Uani 1 d . . 
H35 H -0.1198(4) 0.4343(7) 0.1096(3) 0.043 Uiso 1 calc R . 
C36 C -0.0210(5) 0.4975(9) 0.1696(3) 0.058(2) Uani 1 d . . 
H36 H -0.0258(5) 0.5847(9) 0.1580(3) 0.070 Uiso 1 calc R . 
C37 C 0.0427(6) 0.4581(13) 0.2154(4) 0.084(3) Uani 1 d . . 
H37 H 0.0822(6) 0.5179(13) 0.2341(4) 0.101 Uiso 1 calc R . 
C38 C 0.0477(6) 0.3316(14) 0.2333(4) 0.090(4) Uani 1 d . . 
H38 H 0.0899(6) 0.3055(14) 0.2650(4) 0.108 Uiso 1 calc R . 
C39 C -0.0101(4) 0.2408(9) 0.2047(3) 0.057(2) Uani 1 d . . 
H39 H -0.0059(4) 0.1546(9) 0.2175(3) 0.068 Uiso 1 calc R . 
C40 C -0.5079(3) 0.1752(6) -0.0890(3) 0.0291(13) Uani 1 d . . 
H40 H -0.5471(3) 0.2275(6) -0.1137(3) 0.035 Uiso 1 calc R . 
C41 C -0.4666(4) 0.0708(6) -0.1051(3) 0.0350(15) Uani 1 d . . 
H41 H -0.4731(4) 0.0439(6) -0.1423(3) 0.042 Uiso 1 calc R . 
C42 C -0.4134(4) 0.0143(6) -0.0545(3) 0.0323(14) Uani 1 d . . 
H42 H -0.3797(4) -0.0567(6) -0.0526(3) 0.039 Uiso 1 calc R . 
C43 C -0.4211(3) 0.0855(5) -0.0075(3) 0.0261(13) Uani 1 d . . 
H43 H -0.3930(3) 0.0695(5) 0.0307(3) 0.031 Uiso 1 calc R . 
C44 C -0.4790(3) 0.1859(5) -0.0288(3) 0.0257(13) Uani 1 d . . 
C45 C -0.5058(3) 0.2847(5) 0.0056(2) 0.0219(12) Uani 1 d . . 
C46 C -0.4613(3) 0.4317(6) 0.0890(2) 0.0276(13) Uani 1 d . . 
H46A H -0.5119(3) 0.4739(6) 0.0697(2) 0.033 Uiso 1 calc R . 
H46B H -0.4195(3) 0.4960(6) 0.0929(2) 0.033 Uiso 1 calc R . 
C47 C -0.4602(3) 0.3913(5) 0.1469(2) 0.0217(12) Uani 1 d . . 
C48 C -0.4095(4) 0.4470(7) 0.1960(3) 0.040(2) Uani 1 d . . 
H48 H -0.3728(4) 0.5095(7) 0.1929(3) 0.048 Uiso 1 calc R . 
C49 C -0.4113(5) 0.4128(8) 0.2495(3) 0.051(2) Uani 1 d . . 
H49 H -0.3761(5) 0.4522(8) 0.2818(3) 0.061 Uiso 1 calc R . 
C50 C -0.4650(5) 0.3205(8) 0.2555(3) 0.054(2) Uani 1 d . . 
H50 H -0.4672(5) 0.2980(8) 0.2913(3) 0.065 Uiso 1 calc R . 
C51 C -0.5144(5) 0.2635(8) 0.2077(3) 0.055(2) Uani 1 d . . 
H51 H -0.5505(5) 0.2002(8) 0.2111(3) 0.066 Uiso 1 calc R . 
C52 C -0.5126(4) 0.2972(6) 0.1542(3) 0.0361(15) Uani 1 d . . 
H52 H -0.5473(4) 0.2558(6) 0.1223(3) 0.043 Uiso 1 calc R . 
 
 
_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 C14 2.029(5) . ? 
Fe1 C17 2.031(5) . ? 
Fe1 C18 2.035(5) . ? 
Fe1 C1 2.036(5) . ? 
Fe1 C5 2.043(5) . ? 
Fe1 C15 2.047(5) . ? 
Fe1 C4 2.050(5) . ? 
Fe1 C2 2.052(6) . ? 
Fe1 C3 2.055(5) . ? 
Fe1 C16 2.059(5) . ? 
Fe2 C27 2.020(5) . ? 
Fe2 C44 2.028(5) . ? 
Fe2 C43 2.028(5) . ? 
Fe2 C30 2.035(5) . ? 
Fe2 C31 2.036(5) . ? 
Fe2 C42 2.053(6) . ? 
Fe2 C28 2.055(5) . ? 
Fe2 C41 2.058(6) . ? 
Fe2 C29 2.061(6) . ? 
Fe2 C40 2.062(5) . ? 
O1 C6 1.242(6) . ? 
O2 C19 1.242(6) . ? 
O3 C32 1.248(6) . ? 
O4 C45 1.251(6) . ? 
N1 C6 1.340(6) . ? 
N1 C7 1.448(6) . ? 
N2 C19 1.349(6) . ? 
N2 C20 1.446(6) . ? 
N3 C32 1.340(7) . ? 
N3 C33 1.447(7) . ? 
N4 C45 1.334(7) . ? 
N4 C46 1.461(7) . ? 
C1 C2 1.410(8) . ? 
C1 C5 1.442(7) . ? 
C2 C3 1.426(8) . ? 
C3 C4 1.415(8) . ? 
C4 C5 1.412(8) . ? 
C5 C6 1.482(7) . ? 
C7 C8 1.520(8) . ? 
C8 C9 1.357(9) . ? 
C8 C13 1.365(9) . ? 
C9 C10 1.367(10) . ? 
C10 C11 1.329(10) . ? 
C11 C12 1.384(12) . ? 
C12 C13 1.390(12) . ? 
C14 C15 1.393(7) . ? 
C14 C18 1.444(7) . ? 
C15 C16 1.431(7) . ? 
C16 C17 1.407(7) . ? 
C17 C18 1.432(7) . ? 
C18 C19 1.472(7) . ? 
C20 C21 1.516(8) . ? 
C21 C22 1.368(8) . ? 
C21 C26 1.418(7) . ? 
C22 C23 1.388(8) . ? 
C23 C24 1.375(8) . ? 
C24 C25 1.371(9) . ? 
C25 C26 1.367(9) . ? 
C27 C31 1.413(7) . ? 
C27 C28 1.415(7) . ? 
C28 C29 1.431(8) . ? 
C29 C30 1.404(8) . ? 
C30 C31 1.429(7) . ? 
C31 C32 1.476(8) . ? 
C33 C34 1.510(9) . ? 
C34 C39 1.373(9) . ? 
C34 C35 1.393(9) . ? 
C35 C36 1.374(10) . ? 
C36 C37 1.376(13) . ? 
C37 C38 1.358(15) . ? 
C38 C39 1.391(14) . ? 
C40 C44 1.416(8) . ? 
C40 C41 1.420(8) . ? 
C41 C42 1.424(9) . ? 
C42 C43 1.413(8) . ? 
C43 C44 1.424(8) . ? 
C44 C45 1.491(8) . ? 
C46 C47 1.485(7) . ? 
C47 C48 1.379(8) . ? 
C47 C52 1.386(8) . ? 
C48 C49 1.381(10) . ? 
C49 C50 1.378(11) . ? 
C50 C51 1.353(11) . ? 
C51 C52 1.378(9) . ? 
 
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 
C14 Fe1 C17 69.3(2) . . ? 
C14 Fe1 C18 41.6(2) . . ? 
C17 Fe1 C18 41.3(2) . . ? 
C14 Fe1 C1 124.3(2) . . ? 
C17 Fe1 C1 120.7(2) . . ? 
C18 Fe1 C1 106.4(2) . . ? 
C14 Fe1 C5 106.8(2) . . ? 
C17 Fe1 C5 156.8(2) . . ? 
C18 Fe1 C5 120.7(2) . . ? 
C1 Fe1 C5 41.4(2) . . ? 
C14 Fe1 C15 40.0(2) . . ? 
C17 Fe1 C15 68.5(2) . . ? 
C18 Fe1 C15 68.6(2) . . ? 
C1 Fe1 C15 160.9(2) . . ? 
C5 Fe1 C15 124.0(2) . . ? 
C14 Fe1 C4 121.2(2) . . ? 
C17 Fe1 C4 161.1(2) . . ? 
C18 Fe1 C4 156.7(2) . . ? 
C1 Fe1 C4 68.3(2) . . ? 
C5 Fe1 C4 40.4(2) . . ? 
C15 Fe1 C4 108.5(2) . . ? 
C14 Fe1 C2 160.8(2) . . ? 
C17 Fe1 C2 106.9(2) . . ? 
C18 Fe1 C2 123.2(2) . . ? 
C1 Fe1 C2 40.3(2) . . ? 
C5 Fe1 C2 68.9(2) . . ? 
C15 Fe1 C2 157.8(2) . . ? 
C4 Fe1 C2 68.5(2) . . ? 
C14 Fe1 C3 156.8(2) . . ? 
C17 Fe1 C3 124.4(2) . . ? 
C18 Fe1 C3 160.7(2) . . ? 
C1 Fe1 C3 67.8(2) . . ? 
C5 Fe1 C3 68.1(2) . . ? 
C15 Fe1 C3 122.8(2) . . ? 
C4 Fe1 C3 40.3(2) . . ? 
C2 Fe1 C3 40.6(2) . . ? 
C14 Fe1 C16 68.2(2) . . ? 
C17 Fe1 C16 40.2(2) . . ? 
C18 Fe1 C16 68.4(2) . . ? 
C1 Fe1 C16 156.3(2) . . ? 
C5 Fe1 C16 161.3(2) . . ? 
C15 Fe1 C16 40.8(2) . . ? 
C4 Fe1 C16 125.5(2) . . ? 
C2 Fe1 C16 121.8(2) . . ? 
C3 Fe1 C16 109.0(2) . . ? 
C27 Fe2 C44 106.3(2) . . ? 
C27 Fe2 C43 123.3(2) . . ? 
C44 Fe2 C43 41.1(2) . . ? 
C27 Fe2 C30 68.9(2) . . ? 
C44 Fe2 C30 157.2(2) . . ? 
C43 Fe2 C30 121.7(2) . . ? 
C27 Fe2 C31 40.8(2) . . ? 
C44 Fe2 C31 120.8(2) . . ? 
C43 Fe2 C31 107.0(2) . . ? 
C30 Fe2 C31 41.1(2) . . ? 
C27 Fe2 C42 160.4(2) . . ? 
C44 Fe2 C42 68.6(2) . . ? 
C43 Fe2 C42 40.5(2) . . ? 
C30 Fe2 C42 108.1(2) . . ? 
C31 Fe2 C42 124.3(2) . . ? 
C27 Fe2 C28 40.6(2) . . ? 
C44 Fe2 C28 123.3(2) . . ? 
C43 Fe2 C28 160.2(2) . . ? 
C30 Fe2 C28 68.3(2) . . ? 
C31 Fe2 C28 68.3(2) . . ? 
C42 Fe2 C28 157.9(2) . . ? 
C27 Fe2 C41 157.0(2) . . ? 
C44 Fe2 C41 68.3(2) . . ? 
C43 Fe2 C41 68.2(2) . . ? 
C30 Fe2 C41 124.7(2) . . ? 
C31 Fe2 C41 161.3(2) . . ? 
C42 Fe2 C41 40.5(2) . . ? 
C28 Fe2 C41 122.3(2) . . ? 
C27 Fe2 C29 68.4(2) . . ? 
C44 Fe2 C29 160.7(2) . . ? 
C43 Fe2 C29 157.3(2) . . ? 
C30 Fe2 C29 40.1(2) . . ? 
C31 Fe2 C29 68.1(2) . . ? 
C42 Fe2 C29 122.6(2) . . ? 
C28 Fe2 C29 40.7(2) . . ? 
C41 Fe2 C29 108.9(2) . . ? 
C27 Fe2 C40 121.2(2) . . ? 
C44 Fe2 C40 40.5(2) . . ? 
C43 Fe2 C40 68.2(2) . . ? 
C30 Fe2 C40 161.1(2) . . ? 
C31 Fe2 C40 156.5(2) . . ? 
C42 Fe2 C40 68.0(2) . . ? 
C28 Fe2 C40 107.9(2) . . ? 
C41 Fe2 C40 40.3(2) . . ? 
C29 Fe2 C40 125.1(2) . . ? 
C6 N1 C7 122.9(4) . . ? 
C19 N2 C20 122.4(5) . . ? 
C32 N3 C33 122.3(4) . . ? 
C45 N4 C46 123.7(5) . . ? 
C2 C1 C5 108.7(5) . . ? 
C2 C1 Fe1 70.4(3) . . ? 
C5 C1 Fe1 69.6(3) . . ? 
C1 C2 C3 107.2(5) . . ? 
C1 C2 Fe1 69.2(3) . . ? 
C3 C2 Fe1 69.8(3) . . ? 
C4 C3 C2 108.6(5) . . ? 
C4 C3 Fe1 69.6(3) . . ? 
C2 C3 Fe1 69.5(3) . . ? 
C5 C4 C3 108.5(5) . . ? 
C5 C4 Fe1 69.6(3) . . ? 
C3 C4 Fe1 70.0(3) . . ? 
C4 C5 C1 107.0(5) . . ? 
C4 C5 C6 126.8(5) . . ? 
C1 C5 C6 126.2(5) . . ? 
C4 C5 Fe1 70.1(3) . . ? 
C1 C5 Fe1 69.0(3) . . ? 
C6 C5 Fe1 125.3(4) . . ? 
O1 C6 N1 122.8(5) . . ? 
O1 C6 C5 121.2(5) . . ? 
N1 C6 C5 116.0(4) . . ? 
N1 C7 C8 113.7(5) . . ? 
C9 C8 C13 117.6(6) . . ? 
C9 C8 C7 122.0(5) . . ? 
C13 C8 C7 120.3(6) . . ? 
C8 C9 C10 120.7(7) . . ? 
C11 C10 C9 124.0(8) . . ? 
C10 C11 C12 115.9(7) . . ? 
C11 C12 C13 121.4(8) . . ? 
C8 C13 C12 120.5(8) . . ? 
C15 C14 C18 108.3(4) . . ? 
C15 C14 Fe1 70.7(3) . . ? 
C18 C14 Fe1 69.4(3) . . ? 
C14 C15 C16 108.6(5) . . ? 
C14 C15 Fe1 69.3(3) . . ? 
C16 C15 Fe1 70.1(3) . . ? 
C17 C16 C15 108.0(5) . . ? 
C17 C16 Fe1 68.8(3) . . ? 
C15 C16 Fe1 69.2(3) . . ? 
C16 C17 C18 108.4(5) . . ? 
C16 C17 Fe1 71.0(3) . . ? 
C18 C17 Fe1 69.5(3) . . ? 
C17 C18 C14 106.7(4) . . ? 
C17 C18 C19 128.6(5) . . ? 
C14 C18 C19 124.5(5) . . ? 
C17 C18 Fe1 69.2(3) . . ? 
C14 C18 Fe1 69.0(3) . . ? 
C19 C18 Fe1 124.1(4) . . ? 
O2 C19 N2 121.3(5) . . ? 
O2 C19 C18 123.2(5) . . ? 
N2 C19 C18 115.6(5) . . ? 
N2 C20 C21 113.2(5) . . ? 
C22 C21 C26 118.1(5) . . ? 
C22 C21 C20 122.9(5) . . ? 
C26 C21 C20 119.0(5) . . ? 
C21 C22 C23 121.3(5) . . ? 
C24 C23 C22 119.9(6) . . ? 
C25 C24 C23 119.6(6) . . ? 
C26 C25 C24 121.1(6) . . ? 
C25 C26 C21 120.0(6) . . ? 
C31 C27 C28 108.6(5) . . ? 
C31 C27 Fe2 70.2(3) . . ? 
C28 C27 Fe2 71.0(3) . . ? 
C27 C28 C29 107.5(5) . . ? 
C27 C28 Fe2 68.4(3) . . ? 
C29 C28 Fe2 69.9(3) . . ? 
C30 C29 C28 108.1(5) . . ? 
C30 C29 Fe2 68.9(3) . . ? 
C28 C29 Fe2 69.4(3) . . ? 
C29 C30 C31 108.2(5) . . ? 
C29 C30 Fe2 71.0(3) . . ? 
C31 C30 Fe2 69.5(3) . . ? 
C27 C31 C30 107.6(5) . . ? 
C27 C31 C32 125.1(5) . . ? 
C30 C31 C32 127.1(5) . . ? 
C27 C31 Fe2 69.0(3) . . ? 
C30 C31 Fe2 69.4(3) . . ? 
C32 C31 Fe2 122.6(3) . . ? 
O3 C32 N3 121.9(5) . . ? 
O3 C32 C31 121.0(5) . . ? 
N3 C32 C31 117.1(5) . . ? 
N3 C33 C34 113.9(5) . . ? 
C39 C34 C35 117.2(7) . . ? 
C39 C34 C33 120.6(7) . . ? 
C35 C34 C33 122.2(6) . . ? 
C36 C35 C34 121.8(7) . . ? 
C35 C36 C37 119.7(9) . . ? 
C38 C37 C36 119.7(10) . . ? 
C37 C38 C39 120.4(9) . . ? 
C34 C39 C38 121.2(9) . . ? 
C44 C40 C41 108.0(5) . . ? 
C44 C40 Fe2 68.5(3) . . ? 
C41 C40 Fe2 69.7(3) . . ? 
C40 C41 C42 108.1(5) . . ? 
C40 C41 Fe2 70.0(3) . . ? 
C42 C41 Fe2 69.6(3) . . ? 
C43 C42 C41 107.7(5) . . ? 
C43 C42 Fe2 68.8(3) . . ? 
C41 C42 Fe2 69.9(3) . . ? 
C42 C43 C44 108.4(5) . . ? 
C42 C43 Fe2 70.7(3) . . ? 
C44 C43 Fe2 69.4(3) . . ? 
C40 C44 C43 107.8(5) . . ? 
C40 C44 C45 125.4(5) . . ? 
C43 C44 C45 126.8(5) . . ? 
C40 C44 Fe2 71.0(3) . . ? 
C43 C44 Fe2 69.4(3) . . ? 
C45 C44 Fe2 125.4(4) . . ? 
O4 C45 N4 122.7(5) . . ? 
O4 C45 C44 122.0(5) . . ? 
N4 C45 C44 115.3(5) . . ? 
N4 C46 C47 114.4(5) . . ? 
C48 C47 C52 116.3(6) . . ? 
C48 C47 C46 122.5(5) . . ? 
C52 C47 C46 121.2(5) . . ? 
C47 C48 C49 122.1(7) . . ? 
C50 C49 C48 120.3(7) . . ? 
C51 C50 C49 118.3(7) . . ? 
C50 C51 C52 121.5(7) . . ? 
C51 C52 C47 121.5(6) . . ? 
 
_refine_diff_density_max    0.913 
_refine_diff_density_min   -1.326 
_refine_diff_density_rms    0.118 
