data_nitrate 
data_publication

_publ_contact_author_name           'W. Robert Scheidt'
_publ_contact_author_address         
;
     Department of Chemistry and Biochemistry
     University of Notre Dame,
     Notre Dame, IN 46556 USA
;
_publ_contact_author_email          'Scheidt.1@nd.edu'

_publ_requested_journal             'Polyhedron'
 
loop_ 
_publ_author_name 
'Graeme R. A. Wyllie'
'Orde Q. Munro'
'Charles E. Schulz'
'W. Robert Scheidt'                 

#_publ_author_address                ?


 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             '[Fe(TPP)(NO3)]' 
_chemical_melting_point           'not measured' 
_chemical_formula_moiety          'C44 H28 Fe N5 O3'
_chemical_formula_sum 
 'C44 H28 Fe N5 O3' 
_chemical_formula_weight          730.56
_chemical_absolute_configuration  ad
 
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            monoclinic 
_symmetry_space_group_name_H-M    'P2(1)/n' 
 
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                    10.0271(3) 
_cell_length_b                    16.1341(5) 
_cell_length_c                    21.0121(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.330(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3399.24(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     8042 
_cell_measurement_theta_min       5.00
_cell_measurement_theta_max       28.87
 
_exptl_crystal_description        'large block'
_exptl_crystal_colour             'dark purple'
_exptl_crystal_size_max           0.47 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.31 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.428 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1508 
_exptl_absorpt_coefficient_mu     0.495 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.788
_exptl_absorpt_correction_T_max   0.858
_exptl_absorpt_process_details    'refined_empirical(Otwinowski_&_Minor,_1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(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   'nonius kappa CCD'
_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_%         'no measurable decay' 
_diffrn_reflns_number             8042 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0480 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.26 
_diffrn_reflns_theta_max          27.87 
_reflns_number_total              8042 
_reflns_number_gt                 6012 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Collect_(Nonius,_1998)'
_computing_cell_refinement        'DENZO/SCALEPACK_(Otwinowski,_1996)'
_computing_data_reduction         'DENZO/SCALEPACK_(Otwinowski,_1996)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_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^)+(0.0843P)^2^+0.3214P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8042 
_refine_ls_number_parameters      496 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0704 
_refine_ls_R_factor_gt            0.0447 
_refine_ls_wR_factor_ref          0.1405 
_refine_ls_wR_factor_gt           0.1167 
_refine_ls_goodness_of_fit_ref    1.082 
_refine_ls_restrained_S_all       1.082 
_refine_ls_shift/su_max           0.022 
_refine_ls_shift/su_mean          0.002 
 
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 0.36076(3) 0.176689(18) 0.151335(13) 0.01993(11) Uani 1 1 d . . . 
N1 N 0.4622(2) 0.18676(11) 0.23764(8) 0.0263(4) Uani 1 1 d . A . 
N2 N 0.33725(18) 0.05162(11) 0.17407(8) 0.0230(4) Uani 1 1 d . A . 
N3 N 0.35889(19) 0.13916(11) 0.05691(8) 0.0252(4) Uani 1 1 d . A . 
N4 N 0.48075(18) 0.27527(11) 0.12061(8) 0.0226(4) Uani 1 1 d . A . 
C(A1 C 0.5236(2) 0.25830(13) 0.26091(10) 0.0251(5) Uani 1 1 d . . . 
C(A2 C 0.4489(2) 0.13455(13) 0.28970(10) 0.0258(5) Uani 1 1 d . . . 
C(A3 C 0.3428(2) 0.01683(13) 0.23438(10) 0.0232(4) Uani 1 1 d . . . 
C(A4 C 0.2867(2) -0.00982(13) 0.13474(10) 0.0238(4) Uani 1 1 d . . . 
C(A5 C 0.3021(2) 0.06704(13) 0.03334(10) 0.0246(5) Uani 1 1 d . . . 
C(A6 C 0.3829(2) 0.18847(13) 0.00417(10) 0.0245(5) Uani 1 1 d . . . 
C(A7 C 0.4907(2) 0.30575(13) 0.05902(10) 0.0232(4) Uani 1 1 d . . . 
C(A8 C 0.5420(2) 0.33346(13) 0.15923(10) 0.0229(4) Uani 1 1 d . . . 
C(B1 C 0.5457(2) 0.25040(14) 0.32826(10) 0.0292(5) Uani 1 1 d . A . 
H(B1 H 0.5848 0.2908 0.3555 0.035 Uiso 1 1 calc R . . 
C(B2 C 0.5007(3) 0.17488(14) 0.34579(11) 0.0300(5) Uani 1 1 d . A . 
H(B2 H 0.5027 0.1524 0.3876 0.036 Uiso 1 1 calc R . . 
C(B3 C 0.2970(2) -0.06791(14) 0.23212(10) 0.0270(5) Uani 1 1 d . A . 
H(B3 H 0.2919 -0.1053 0.2669 0.032 Uiso 1 1 calc R . . 
C(B4 C 0.2628(2) -0.08399(14) 0.17094(10) 0.0276(5) Uani 1 1 d . A . 
H(B4 H 0.2292 -0.1349 0.1548 0.033 Uiso 1 1 calc R . . 
C(B5 C 0.2891(2) 0.07290(14) -0.03474(10) 0.0277(5) Uani 1 1 d . A . 
H(B5 H 0.2516 0.0322 -0.0621 0.033 Uiso 1 1 calc R . . 
C(B6 C 0.3397(2) 0.14649(14) -0.05260(10) 0.0280(5) Uani 1 1 d . A . 
H(B6 H 0.3458 0.1669 -0.0949 0.034 Uiso 1 1 calc R . . 
C(B7 C 0.5589(2) 0.38418(14) 0.05992(10) 0.0278(5) Uani 1 1 d . A . 
H(B7 H 0.5785 0.4178 0.0240 0.033 Uiso 1 1 calc R . . 
C(B8 C 0.5899(2) 0.40137(14) 0.12114(10) 0.0277(5) Uani 1 1 d . A . 
H(B8 H 0.6349 0.4493 0.1363 0.033 Uiso 1 1 calc R . . 
C(M1 C 0.3953(2) 0.05466(13) 0.28863(10) 0.0236(4) Uani 1 1 d . A . 
C(M2 C 0.2673(2) -0.00264(13) 0.06894(10) 0.0233(4) Uani 1 1 d . A . 
C(M3 C 0.4443(2) 0.26615(13) 0.00451(10) 0.0244(5) Uani 1 1 d . A . 
C(M4 C 0.5609(2) 0.32640(13) 0.22484(10) 0.0231(4) Uani 1 1 d . A . 
C11 C 0.4012(2) 0.00490(13) 0.34894(10) 0.0254(5) Uani 1 1 d . . . 
C12 C 0.2869(3) -0.01423(15) 0.38317(11) 0.0320(5) Uani 1 1 d . A . 
H12 H 0.2023 0.0046 0.3686 0.038 Uiso 1 1 calc R . . 
C13 C 0.2966(3) -0.06096(15) 0.43875(11) 0.0359(6) Uani 1 1 d . . . 
H13 H 0.2185 -0.0735 0.4622 0.043 Uiso 1 1 calc R A . 
C14 C 0.4188(3) -0.08903(15) 0.45986(11) 0.0351(6) Uani 1 1 d . A . 
H14 H 0.4245 -0.1213 0.4976 0.042 Uiso 1 1 calc R . . 
C15 C 0.5333(3) -0.07047(14) 0.42626(11) 0.0331(5) Uani 1 1 d . . . 
H15 H 0.6174 -0.0901 0.4409 0.040 Uiso 1 1 calc R A . 
C16 C 0.5251(2) -0.02297(14) 0.37097(10) 0.0287(5) Uani 1 1 d . A . 
H16 H 0.6038 -0.0095 0.3482 0.034 Uiso 1 1 calc R . . 
C21 C 0.2100(2) -0.07492(13) 0.03347(10) 0.0243(5) Uani 1 1 d . . . 
C22 C 0.0788(2) -0.10026(14) 0.04320(10) 0.0289(5) Uani 1 1 d . A . 
H22 H 0.0259 -0.0731 0.0742 0.035 Uiso 1 1 calc R . . 
C23 C 0.0247(3) -0.16521(15) 0.00777(11) 0.0328(5) Uani 1 1 d . . . 
H23 H -0.0646 -0.1824 0.0150 0.039 Uiso 1 1 calc R A . 
C24 C 0.1006(3) -0.20477(14) -0.03790(11) 0.0315(5) Uani 1 1 d . A . 
H24 H 0.0634 -0.2490 -0.0620 0.038 Uiso 1 1 calc R . . 
C25 C 0.2310(3) -0.17974(13) -0.04837(11) 0.0304(5) Uani 1 1 d . . . 
H25 H 0.2829 -0.2066 -0.0800 0.036 Uiso 1 1 calc R A . 
C26 C 0.2859(2) -0.11552(14) -0.01276(11) 0.0282(5) Uani 1 1 d . A . 
H26 H 0.3755 -0.0991 -0.0198 0.034 Uiso 1 1 calc R . . 
C31 C 0.4686(2) 0.30400(13) -0.05929(10) 0.0246(5) Uani 1 1 d . . . 
C32 C 0.5931(3) 0.29459(16) -0.08755(11) 0.0328(5) Uani 1 1 d . A . 
H32 H 0.6644 0.2700 -0.0643 0.039 Uiso 1 1 calc R . . 
C33 C 0.6134(3) 0.32114(15) -0.14986(11) 0.0357(6) Uani 1 1 d . . . 
H33 H 0.6980 0.3141 -0.1691 0.043 Uiso 1 1 calc R A . 
C34 C 0.5105(3) 0.35775(15) -0.18363(11) 0.0339(6) Uani 1 1 d . A . 
H34 H 0.5247 0.3760 -0.2260 0.041 Uiso 1 1 calc R . . 
C35 C 0.3875(3) 0.36787(15) -0.15599(11) 0.0343(6) Uani 1 1 d . . . 
H35 H 0.3169 0.3930 -0.1793 0.041 Uiso 1 1 calc R A . 
C36 C 0.3663(3) 0.34118(15) -0.09368(11) 0.0317(5) Uani 1 1 d . A . 
H36 H 0.2813 0.3485 -0.0747 0.038 Uiso 1 1 calc R . . 
C41 C 0.6373(2) 0.39444(13) 0.25801(9) 0.0245(5) Uani 1 1 d . . . 
C42 C 0.7738(2) 0.38460(16) 0.26808(11) 0.0314(5) Uani 1 1 d . A . 
H42 H 0.8172 0.3353 0.2547 0.038 Uiso 1 1 calc R . . 
C43 C 0.8464(3) 0.44730(17) 0.29777(11) 0.0367(6) Uani 1 1 d . . . 
H43 H 0.9395 0.4406 0.3047 0.044 Uiso 1 1 calc R A . 
C44 C 0.7840(3) 0.51931(16) 0.31722(11) 0.0357(6) Uani 1 1 d . A . 
H44 H 0.8346 0.5625 0.3364 0.043 Uiso 1 1 calc R . . 
C45 C 0.6485(3) 0.52855(15) 0.30881(11) 0.0343(5) Uani 1 1 d . . . 
H45 H 0.6052 0.5774 0.3233 0.041 Uiso 1 1 calc R A . 
C46 C 0.5746(2) 0.46613(14) 0.27892(10) 0.0293(5) Uani 1 1 d . A . 
H46 H 0.4813 0.4727 0.2729 0.035 Uiso 1 1 calc R . . 
N5 N 0.1254(2) 0.23809(12) 0.17196(9) 0.0301(4) Uani 1 1 d . . . 
O3 O 0.01767(18) 0.26912(11) 0.18370(8) 0.0370(4) Uani 1 1 d . A . 
O1A O 0.2252(3) 0.27687(19) 0.16197(17) 0.0425(8) Uani 0.59 1 d P A 1 
O2A O 0.1397(3) 0.15815(18) 0.16853(17) 0.0469(9) Uani 0.59 1 d P A 1 
O1B O 0.2310(4) 0.2454(3) 0.2104(2) 0.0296(9) Uani 0.41 1 d P A 2 
O2B O 0.1651(4) 0.2066(3) 0.11998(19) 0.0410(11) Uani 0.41 1 d P A 2 
 
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 0.02409(18) 0.01818(16) 0.01753(16) 0.00125(11) 0.00101(11) 0.00232(12) 
N1 0.0381(11) 0.0190(9) 0.0218(9) 0.0031(7) -0.0026(8) -0.0021(8) 
N2 0.0237(9) 0.0232(9) 0.0221(9) 0.0023(7) -0.0011(7) -0.0017(7) 
N3 0.0361(11) 0.0208(9) 0.0186(8) 0.0018(7) 0.0013(7) -0.0010(8) 
N4 0.0240(10) 0.0246(9) 0.0192(8) 0.0042(7) 0.0005(7) -0.0018(7) 
C(A1 0.0339(13) 0.0212(10) 0.0200(10) 0.0015(8) -0.0029(9) -0.0006(9) 
C(A2 0.0353(13) 0.0223(11) 0.0198(10) 0.0035(8) -0.0021(9) 0.0001(9) 
C(A3 0.0225(11) 0.0234(10) 0.0236(10) 0.0051(8) -0.0010(8) -0.0001(8) 
C(A4 0.0222(11) 0.0234(10) 0.0257(11) 0.0026(9) -0.0018(8) -0.0024(8) 
C(A5 0.0294(12) 0.0216(10) 0.0229(10) -0.0013(8) 0.0008(8) 0.0016(9) 
C(A6 0.0323(12) 0.0244(11) 0.0169(10) 0.0020(8) 0.0010(9) 0.0026(9) 
C(A7 0.0243(11) 0.0244(11) 0.0211(10) 0.0029(8) 0.0010(8) -0.0010(9) 
C(A8 0.0224(11) 0.0242(11) 0.0220(10) 0.0018(8) 0.0011(8) -0.0018(8) 
C(B1 0.0409(14) 0.0259(11) 0.0209(10) 0.0001(9) -0.0030(9) -0.0022(10) 
C(B2 0.0437(14) 0.0252(11) 0.0210(10) 0.0038(9) -0.0054(10) -0.0029(10) 
C(B3 0.0293(12) 0.0254(11) 0.0262(11) 0.0063(9) -0.0033(9) -0.0039(9) 
C(B4 0.0297(12) 0.0248(11) 0.0285(11) 0.0032(9) -0.0029(9) -0.0058(9) 
C(B5 0.0372(13) 0.0246(11) 0.0211(10) -0.0017(9) 0.0005(9) 0.0001(10) 
C(B6 0.0371(13) 0.0273(11) 0.0196(10) 0.0004(9) 0.0010(9) 0.0009(10) 
C(B7 0.0324(13) 0.0275(11) 0.0234(10) 0.0067(9) 0.0003(9) -0.0061(9) 
C(B8 0.0313(12) 0.0264(11) 0.0254(11) 0.0029(9) -0.0022(9) -0.0076(9) 
C(M1 0.0248(11) 0.0236(10) 0.0224(10) 0.0046(9) 0.0000(8) 0.0026(9) 
C(M2 0.0230(11) 0.0223(10) 0.0248(11) -0.0011(8) 0.0009(8) 0.0006(9) 
C(M3 0.0274(12) 0.0249(11) 0.0210(10) 0.0032(8) 0.0010(8) 0.0027(9) 
C(M4 0.0238(11) 0.0236(10) 0.0221(10) 0.0000(8) -0.0003(8) 0.0010(9) 
C11 0.0347(13) 0.0195(10) 0.0220(10) 0.0023(8) -0.0024(9) -0.0018(9) 
C12 0.0351(13) 0.0304(12) 0.0304(12) 0.0085(10) -0.0042(10) -0.0037(10) 
C13 0.0426(15) 0.0348(13) 0.0303(12) 0.0098(10) -0.0001(10) -0.0108(11) 
C14 0.0506(16) 0.0285(12) 0.0263(11) 0.0094(10) -0.0077(11) -0.0054(11) 
C15 0.0430(15) 0.0259(12) 0.0304(12) 0.0057(10) -0.0115(10) 0.0013(10) 
C16 0.0341(13) 0.0255(11) 0.0264(11) 0.0023(9) -0.0017(9) 0.0017(9) 
C21 0.0288(12) 0.0225(10) 0.0216(10) 0.0024(8) -0.0016(8) 0.0002(9) 
C22 0.0305(13) 0.0305(12) 0.0256(11) -0.0021(9) 0.0030(9) -0.0009(10) 
C23 0.0304(13) 0.0340(13) 0.0339(13) -0.0017(10) -0.0035(10) -0.0050(10) 
C24 0.0411(14) 0.0235(11) 0.0297(12) -0.0013(9) -0.0095(10) 0.0013(10) 
C25 0.0407(14) 0.0215(11) 0.0289(12) -0.0006(9) 0.0007(10) 0.0084(10) 
C26 0.0297(12) 0.0233(11) 0.0317(12) -0.0004(9) 0.0003(9) 0.0029(9) 
C31 0.0345(13) 0.0205(10) 0.0188(10) 0.0006(8) 0.0004(9) -0.0029(9) 
C32 0.0353(14) 0.0338(13) 0.0293(12) 0.0082(10) 0.0040(10) -0.0020(10) 
C33 0.0410(15) 0.0353(13) 0.0309(13) 0.0071(10) 0.0106(11) -0.0001(11) 
C34 0.0543(17) 0.0267(12) 0.0206(11) 0.0009(9) 0.0023(10) -0.0039(11) 
C35 0.0477(15) 0.0305(13) 0.0246(11) 0.0039(10) -0.0039(10) 0.0016(11) 
C36 0.0385(14) 0.0328(12) 0.0239(11) 0.0043(10) 0.0039(10) 0.0041(10) 
C41 0.0298(12) 0.0246(11) 0.0190(10) 0.0051(8) -0.0017(8) -0.0057(9) 
C42 0.0285(12) 0.0366(13) 0.0291(11) 0.0030(10) 0.0023(9) -0.0027(10) 
C43 0.0293(13) 0.0491(15) 0.0317(12) 0.0063(11) -0.0004(10) -0.0119(11) 
C44 0.0446(15) 0.0389(14) 0.0237(11) 0.0073(10) -0.0054(10) -0.0194(12) 
C45 0.0483(16) 0.0278(12) 0.0268(11) 0.0007(10) -0.0066(10) -0.0040(11) 
C46 0.0325(13) 0.0270(11) 0.0284(11) 0.0014(9) -0.0056(9) -0.0014(10) 
N5 0.0374(12) 0.0297(10) 0.0231(9) -0.0009(8) 0.0003(8) 0.0104(9) 
O3 0.0339(10) 0.0422(10) 0.0350(9) -0.0054(8) -0.0004(7) 0.0147(8) 
O1A 0.0281(17) 0.0378(17) 0.062(2) -0.0105(16) 0.0096(15) 0.0009(14) 
O2A 0.048(2) 0.0225(15) 0.071(2) -0.0017(15) 0.0246(17) 0.0037(13) 
O1B 0.021(2) 0.037(2) 0.031(2) -0.0078(19) -0.0053(16) 0.0081(17) 
O2B 0.037(3) 0.058(3) 0.028(2) -0.019(2) -0.0085(18) 0.021(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 N3 2.0744(17) . ? 
Fe1 N1 2.0805(18) . ? 
Fe1 N2 2.0873(18) . ? 
Fe1 N4 2.0984(18) . ? 
Fe1 O1B 2.117(4) . ? 
Fe1 O2B 2.121(4) . ? 
Fe1 O1A 2.125(3) . ? 
Fe1 O2A 2.268(3) . ? 
N1 C(A2 1.388(3) . ? 
N1 C(A1 1.395(3) . ? 
N2 C(A4 1.385(3) . ? 
N2 C(A3 1.387(3) . ? 
N3 C(A5 1.386(3) . ? 
N3 C(A6 1.386(3) . ? 
N4 C(A8 1.382(3) . ? 
N4 C(A7 1.388(3) . ? 
C(A1 C(M4 1.387(3) . ? 
C(A1 C(B1 1.437(3) . ? 
C(A2 C(M1 1.397(3) . ? 
C(A2 C(B2 1.440(3) . ? 
C(A3 C(M1 1.393(3) . ? 
C(A3 C(B3 1.443(3) . ? 
C(A4 C(M2 1.400(3) . ? 
C(A4 C(B4 1.439(3) . ? 
C(A5 C(M2 1.396(3) . ? 
C(A5 C(B5 1.439(3) . ? 
C(A6 C(M3 1.396(3) . ? 
C(A6 C(B6 1.436(3) . ? 
C(A7 C(M3 1.390(3) . ? 
C(A7 C(B7 1.438(3) . ? 
C(A8 C(M4 1.395(3) . ? 
C(A8 C(B8 1.441(3) . ? 
C(B1 C(B2 1.351(3) . ? 
C(B3 C(B4 1.354(3) . ? 
C(B5 C(B6 1.345(3) . ? 
C(B7 C(B8 1.350(3) . ? 
C(M1 C11 1.501(3) . ? 
C(M2 C21 1.497(3) . ? 
C(M3 C31 1.494(3) . ? 
C(M4 C41 1.507(3) . ? 
C11 C12 1.391(3) . ? 
C11 C16 1.398(3) . ? 
C12 C13 1.393(3) . ? 
C13 C14 1.377(4) . ? 
C14 C15 1.385(4) . ? 
C15 C16 1.394(3) . ? 
C21 C22 1.394(3) . ? 
C21 C26 1.400(3) . ? 
C22 C23 1.394(3) . ? 
C23 C24 1.384(3) . ? 
C24 C25 1.387(4) . ? 
C25 C26 1.390(3) . ? 
C31 C36 1.388(3) . ? 
C31 C32 1.394(3) . ? 
C32 C33 1.393(3) . ? 
C33 C34 1.381(4) . ? 
C34 C35 1.376(4) . ? 
C35 C36 1.396(3) . ? 
C41 C46 1.389(3) . ? 
C41 C42 1.393(3) . ? 
C42 C43 1.392(3) . ? 
C43 C44 1.383(4) . ? 
C44 C45 1.377(4) . ? 
C45 C46 1.397(3) . ? 
N5 O1A 1.199(4) . ? 
N5 O3 1.217(3) . ? 
N5 O2B 1.271(4) . ? 
N5 O2A 1.300(3) . ? 
N5 O1B 1.334(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 
N3 Fe1 N1 149.11(8) . . ? 
N3 Fe1 N2 86.35(7) . . ? 
N1 Fe1 N2 86.06(7) . . ? 
N3 Fe1 N4 85.93(7) . . ? 
N1 Fe1 N4 86.03(7) . . ? 
N2 Fe1 N4 150.33(7) . . ? 
N3 Fe1 O1B 135.38(12) . . ? 
N1 Fe1 O1B 75.33(12) . . ? 
N2 Fe1 O1B 107.52(13) . . ? 
N4 Fe1 O1B 98.00(13) . . ? 
N3 Fe1 O2B 76.48(12) . . ? 
N1 Fe1 O2B 134.39(12) . . ? 
N2 Fe1 O2B 100.69(15) . . ? 
N4 Fe1 O2B 105.24(15) . . ? 
O1B Fe1 O2B 59.53(15) . . ? 
N3 Fe1 O1A 108.68(11) . . ? 
N1 Fe1 O1A 99.14(11) . . ? 
N2 Fe1 O1A 129.65(10) . . ? 
N4 Fe1 O1A 79.87(10) . . ? 
O1B Fe1 O1A 31.17(13) . . ? 
O2B Fe1 O1A 42.98(15) . . ? 
N3 Fe1 O2A 96.34(11) . . ? 
N1 Fe1 O2A 110.17(11) . . ? 
N2 Fe1 O2A 73.99(9) . . ? 
N4 Fe1 O2A 135.37(9) . . ? 
O1B Fe1 O2A 51.02(13) . . ? 
O2B Fe1 O2A 34.56(15) . . ? 
O1A Fe1 O2A 57.10(11) . . ? 
C(A2 N1 C(A1 105.66(17) . . ? 
C(A2 N1 Fe1 126.24(15) . . ? 
C(A1 N1 Fe1 125.63(14) . . ? 
C(A4 N2 C(A3 105.55(17) . . ? 
C(A4 N2 Fe1 126.65(14) . . ? 
C(A3 N2 Fe1 126.62(14) . . ? 
C(A5 N3 C(A6 105.60(17) . . ? 
C(A5 N3 Fe1 126.04(14) . . ? 
C(A6 N3 Fe1 126.61(15) . . ? 
C(A8 N4 C(A7 105.81(17) . . ? 
C(A8 N4 Fe1 125.99(14) . . ? 
C(A7 N4 Fe1 126.85(14) . . ? 
C(M4 C(A1 N1 125.70(19) . . ? 
C(M4 C(A1 C(B1 124.6(2) . . ? 
N1 C(A1 C(B1 109.70(18) . . ? 
N1 C(A2 C(M1 125.9(2) . . ? 
N1 C(A2 C(B2 109.58(19) . . ? 
C(M1 C(A2 C(B2 124.5(2) . . ? 
N2 C(A3 C(M1 125.7(2) . . ? 
N2 C(A3 C(B3 110.03(18) . . ? 
C(M1 C(A3 C(B3 124.09(19) . . ? 
N2 C(A4 C(M2 125.35(19) . . ? 
N2 C(A4 C(B4 109.96(18) . . ? 
C(M2 C(A4 C(B4 124.62(19) . . ? 
N3 C(A5 C(M2 126.03(19) . . ? 
N3 C(A5 C(B5 109.55(18) . . ? 
C(M2 C(A5 C(B5 124.4(2) . . ? 
N3 C(A6 C(M3 126.1(2) . . ? 
N3 C(A6 C(B6 109.91(19) . . ? 
C(M3 C(A6 C(B6 123.9(2) . . ? 
N4 C(A7 C(M3 125.4(2) . . ? 
N4 C(A7 C(B7 109.65(19) . . ? 
C(M3 C(A7 C(B7 124.9(2) . . ? 
N4 C(A8 C(M4 125.59(19) . . ? 
N4 C(A8 C(B8 109.80(18) . . ? 
C(M4 C(A8 C(B8 124.5(2) . . ? 
C(B2 C(B1 C(A1 107.4(2) . . ? 
C(B1 C(B2 C(A2 107.7(2) . . ? 
C(B4 C(B3 C(A3 106.95(19) . . ? 
C(B3 C(B4 C(A4 107.49(19) . . ? 
C(B6 C(B5 C(A5 107.7(2) . . ? 
C(B5 C(B6 C(A6 107.26(19) . . ? 
C(B8 C(B7 C(A7 107.45(19) . . ? 
C(B7 C(B8 C(A8 107.29(19) . . ? 
C(A3 C(M1 C(A2 124.12(19) . . ? 
C(A3 C(M1 C11 117.98(19) . . ? 
C(A2 C(M1 C11 117.81(19) . . ? 
C(A5 C(M2 C(A4 124.20(19) . . ? 
C(A5 C(M2 C21 117.20(18) . . ? 
C(A4 C(M2 C21 118.57(18) . . ? 
C(A7 C(M3 C(A6 124.2(2) . . ? 
C(A7 C(M3 C31 119.7(2) . . ? 
C(A6 C(M3 C31 115.88(19) . . ? 
C(A1 C(M4 C(A8 124.7(2) . . ? 
C(A1 C(M4 C41 117.53(18) . . ? 
C(A8 C(M4 C41 117.60(18) . . ? 
C12 C11 C16 119.4(2) . . ? 
C12 C11 C(M1 121.8(2) . . ? 
C16 C11 C(M1 118.8(2) . . ? 
C11 C12 C13 120.0(2) . . ? 
C14 C13 C12 120.4(2) . . ? 
C13 C14 C15 120.2(2) . . ? 
C14 C15 C16 119.9(2) . . ? 
C15 C16 C11 120.1(2) . . ? 
C22 C21 C26 118.8(2) . . ? 
C22 C21 C(M2 121.0(2) . . ? 
C26 C21 C(M2 120.1(2) . . ? 
C23 C22 C21 120.5(2) . . ? 
C24 C23 C22 120.2(2) . . ? 
C23 C24 C25 119.9(2) . . ? 
C24 C25 C26 120.2(2) . . ? 
C25 C26 C21 120.5(2) . . ? 
C36 C31 C32 119.1(2) . . ? 
C36 C31 C(M3 121.3(2) . . ? 
C32 C31 C(M3 119.3(2) . . ? 
C33 C32 C31 120.1(2) . . ? 
C34 C33 C32 120.1(2) . . ? 
C35 C34 C33 120.2(2) . . ? 
C34 C35 C36 120.0(2) . . ? 
C31 C36 C35 120.4(2) . . ? 
C46 C41 C42 119.5(2) . . ? 
C46 C41 C(M4 121.5(2) . . ? 
C42 C41 C(M4 118.9(2) . . ? 
C43 C42 C41 119.8(2) . . ? 
C44 C43 C42 120.4(2) . . ? 
C45 C44 C43 120.1(2) . . ? 
C44 C45 C46 120.0(2) . . ? 
C41 C46 C45 120.2(2) . . ? 
O1A N5 O3 124.3(2) . . ? 
O1A N5 O2B 78.0(3) . . ? 
O3 N5 O2B 128.4(3) . . ? 
O1A N5 O2A 114.6(3) . . ? 
O3 N5 O2A 121.1(2) . . ? 
O2B N5 O2A 61.3(3) . . ? 
O1A N5 O1B 53.2(2) . . ? 
O3 N5 O1B 122.9(2) . . ? 
O2B N5 O1B 107.8(3) . . ? 
O2A N5 O1B 91.9(3) . . ? 
N5 O1A Fe1 99.0(2) . . ? 
N5 O2A Fe1 89.18(19) . . ? 
N5 O1B Fe1 95.0(2) . . ? 
N5 O2B Fe1 96.8(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              27.87 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.448 
_refine_diff_density_min   -1.067 
_refine_diff_density_rms    0.166