[Fe2(m-O2CArTol)2(O2CArTol)2(3-Etpy)2] (7)  
data_072903sad 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C98 H86 Fe2 N2 O8' 
_chemical_formula_weight          1531.39 
  
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                    12.311(3) 
_cell_length_b                    13.322(3) 
_cell_length_c                    14.608(3) 
_cell_angle_alpha                 115.544(3) 
_cell_angle_beta                  108.042(4) 
_cell_angle_gamma                 98.087(4) 
_cell_volume                      1947.5(8) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     1012 
_cell_measurement_theta_min       3.09 
_cell_measurement_theta_max       25.92 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.306 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              804 
_exptl_absorpt_coefficient_mu     0.434 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.807956 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    SADABS 
  
_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             16083 
_diffrn_reflns_av_R_equivalents   0.0228 
_diffrn_reflns_av_sigmaI/netI     0.0366 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.74 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              7841 
_reflns_number_gt                 6821 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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^)+(0.0581P)^2^+0.9542P] 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          7841 
_refine_ls_number_parameters      500 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0613 
_refine_ls_R_factor_gt            0.0524 
_refine_ls_wR_factor_ref          0.1253 
_refine_ls_wR_factor_gt           0.1203 
_refine_ls_goodness_of_fit_ref    1.097 
_refine_ls_restrained_S_all       1.097 
_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 0.84731(3) 0.97031(3) 0.52537(3) 0.02518(10) Uani 1 1 d . . . 
N1 N 0.69048(18) 0.97169(17) 0.41491(16) 0.0298(4) Uani 1 1 d . . . 
O1 O 0.87424(16) 0.83874(14) 0.41542(14) 0.0346(4) Uani 1 1 d . . . 
O2 O 0.94963(15) 1.13574(14) 0.59835(15) 0.0368(4) Uani 1 1 d . . . 
O3 O 0.76310(17) 0.94887(15) 0.61385(14) 0.0380(4) Uani 1 1 d . . . 
O4 O 0.93618(17) 0.93062(16) 0.69687(17) 0.0489(5) Uani 1 1 d . . . 
C1 C 0.5922(2) 0.8771(2) 0.3623(2) 0.0350(5) Uani 1 1 d . . . 
H1A H 0.6015 0.8098 0.3673 0.042 Uiso 1 1 calc R . . 
C2 C 0.4780(2) 0.8716(2) 0.3010(2) 0.0360(6) Uani 1 1 d . . . 
C3 C 0.4670(2) 0.9722(3) 0.2970(2) 0.0424(6) Uani 1 1 d . . . 
H3A H 0.3901 0.9744 0.2589 0.051 Uiso 1 1 calc R . . 
C4 C 0.5681(2) 1.0691(2) 0.3485(2) 0.0396(6) Uani 1 1 d . . . 
H4A H 0.5616 1.1372 0.3440 0.047 Uiso 1 1 calc R . . 
C5 C 0.6783(2) 1.0658(2) 0.4063(2) 0.0335(5) Uani 1 1 d . . . 
H5A H 0.7476 1.1323 0.4411 0.040 Uiso 1 1 calc R . . 
C6 C 0.3701(2) 0.7628(2) 0.2463(2) 0.0432(6) Uani 1 1 d . . . 
H6A H 0.3972 0.6928 0.2282 0.052 Uiso 1 1 calc R . . 
H6B H 0.3125 0.7526 0.1759 0.052 Uiso 1 1 calc R . . 
C7 C 0.3075(3) 0.7731(3) 0.3233(3) 0.0506(7) Uani 1 1 d . . . 
H7A H 0.2382 0.7022 0.2865 0.076 Uiso 1 1 calc R . . 
H7B H 0.2798 0.8419 0.3405 0.076 Uiso 1 1 calc R . . 
H7C H 0.3642 0.7819 0.3925 0.076 Uiso 1 1 calc R . . 
C8 C 0.8326(2) 0.92684(19) 0.6842(2) 0.0314(5) Uani 1 1 d . . . 
C9 C 0.7741(2) 0.89183(19) 0.74753(18) 0.0259(5) Uani 1 1 d . . . 
C10 C 0.6851(2) 0.78184(19) 0.68885(19) 0.0273(5) Uani 1 1 d . . . 
C11 C 0.6299(2) 0.7469(2) 0.7450(2) 0.0366(6) Uani 1 1 d . . . 
H11A H 0.5702 0.6721 0.7061 0.044 Uiso 1 1 calc R . . 
C12 C 0.6615(3) 0.8203(2) 0.8570(2) 0.0438(7) Uani 1 1 d . . . 
H12A H 0.6247 0.7951 0.8951 0.053 Uiso 1 1 calc R . . 
C13 C 0.7461(2) 0.9296(2) 0.9136(2) 0.0379(6) Uani 1 1 d . . . 
H13A H 0.7654 0.9799 0.9903 0.046 Uiso 1 1 calc R . . 
C14 C 0.8041(2) 0.9683(2) 0.86102(19) 0.0291(5) Uani 1 1 d . . . 
C15 C 0.6459(2) 0.70123(19) 0.56713(19) 0.0273(5) Uani 1 1 d . . . 
C16 C 0.7274(2) 0.6692(2) 0.5214(2) 0.0339(5) Uani 1 1 d . . . 
H16A H 0.8107 0.6962 0.5689 0.041 Uiso 1 1 calc R . . 
C17 C 0.6887(2) 0.5982(2) 0.4071(2) 0.0383(6) Uani 1 1 d . . . 
H17A H 0.7462 0.5780 0.3776 0.046 Uiso 1 1 calc R . . 
C18 C 0.5687(2) 0.5564(2) 0.3358(2) 0.0348(6) Uani 1 1 d . . . 
C19 C 0.4866(2) 0.5855(2) 0.3815(2) 0.0376(6) Uani 1 1 d . . . 
H19A H 0.4030 0.5563 0.3341 0.045 Uiso 1 1 calc R . . 
C20 C 0.5251(2) 0.6569(2) 0.4957(2) 0.0349(5) Uani 1 1 d . . . 
H20A H 0.4674 0.6757 0.5253 0.042 Uiso 1 1 calc R . . 
C21 C 0.5259(3) 0.4820(2) 0.2107(2) 0.0482(7) Uani 1 1 d . . . 
H21A H 0.5958 0.4766 0.1924 0.072 Uiso 1 1 calc R . . 
H21B H 0.4789 0.5181 0.1741 0.072 Uiso 1 1 calc R . . 
H21C H 0.4754 0.4031 0.1847 0.072 Uiso 1 1 calc R . . 
C22 C 0.8927(2) 1.0892(2) 0.92628(19) 0.0301(5) Uani 1 1 d . . . 
C23 C 0.9001(2) 1.1610(2) 0.8803(2) 0.0310(5) Uani 1 1 d . . . 
H23A H 0.8475 1.1326 0.8050 0.037 Uiso 1 1 calc R . . 
C24 C 0.9825(2) 1.2729(2) 0.9421(2) 0.0373(6) Uani 1 1 d . . . 
H24A H 0.9856 1.3201 0.9088 0.045 Uiso 1 1 calc R . . 
C25 C 1.0609(2) 1.3171(2) 1.0522(2) 0.0415(6) Uani 1 1 d . . . 
C26 C 1.0524(2) 1.2470(2) 1.0986(2) 0.0445(7) Uani 1 1 d . . . 
H26A H 1.1044 1.2762 1.1742 0.053 Uiso 1 1 calc R . . 
C27 C 0.9698(2) 1.1349(2) 1.0375(2) 0.0386(6) Uani 1 1 d . . . 
H27A H 0.9658 1.0889 1.0718 0.046 Uiso 1 1 calc R . . 
C28 C 1.1537(3) 1.4379(3) 1.1180(3) 0.0650(10) Uani 1 1 d . . . 
H28A H 1.1739 1.4698 1.1977 0.097 Uiso 1 1 calc R . . 
H28B H 1.1209 1.4898 1.0943 0.097 Uiso 1 1 calc R . . 
H28C H 1.2265 1.4322 1.1047 0.097 Uiso 1 1 calc R . . 
C29 C 0.9474(2) 0.80339(19) 0.37584(18) 0.0278(5) Uani 1 1 d . . . 
C30 C 0.9071(2) 0.67529(19) 0.28891(19) 0.0270(5) Uani 1 1 d . . . 
C31 C 0.8164(2) 0.6336(2) 0.18230(19) 0.0299(5) Uani 1 1 d . . . 
C32 C 0.7850(2) 0.5160(2) 0.1021(2) 0.0383(6) Uani 1 1 d . . . 
H32A H 0.7249 0.4867 0.0294 0.046 Uiso 1 1 calc R . . 
C33 C 0.8389(3) 0.4415(2) 0.1259(2) 0.0439(7) Uani 1 1 d . . . 
H33A H 0.8170 0.3619 0.0696 0.053 Uiso 1 1 calc R . . 
C34 C 0.9251(3) 0.4825(2) 0.2319(2) 0.0407(6) Uani 1 1 d . . . 
H34A H 0.9606 0.4300 0.2481 0.049 Uiso 1 1 calc R . . 
C35 C 0.9609(2) 0.5994(2) 0.3154(2) 0.0313(5) Uani 1 1 d . . . 
C36 C 0.7517(2) 0.7098(2) 0.15345(18) 0.0299(5) Uani 1 1 d . . . 
C37 C 0.8105(2) 0.8225(2) 0.1802(2) 0.0338(5) Uani 1 1 d . . . 
H37A H 0.8960 0.8527 0.2162 0.041 Uiso 1 1 calc R . . 
C38 C 0.7458(3) 0.8907(2) 0.1550(2) 0.0385(6) Uani 1 1 d . . . 
H38A H 0.7878 0.9676 0.1749 0.046 Uiso 1 1 calc R . . 
C39 C 0.6207(3) 0.8494(2) 0.1012(2) 0.0392(6) Uani 1 1 d . . . 
C40 C 0.5627(2) 0.7375(3) 0.0731(2) 0.0413(6) Uani 1 1 d . . . 
H40A H 0.4773 0.7070 0.0355 0.050 Uiso 1 1 calc R . . 
C41 C 0.6262(2) 0.6681(2) 0.0985(2) 0.0366(6) Uani 1 1 d . . . 
H41A H 0.5837 0.5912 0.0781 0.044 Uiso 1 1 calc R . . 
C42 C 0.5505(3) 0.9239(3) 0.0733(3) 0.0556(8) Uani 1 1 d . . . 
H42A H 0.5593 0.9277 0.0103 0.083 Uiso 1 1 calc R . . 
H42B H 0.5814 1.0033 0.1381 0.083 Uiso 1 1 calc R . . 
H42C H 0.4651 0.8891 0.0532 0.083 Uiso 1 1 calc R . . 
C43 C 1.0485(2) 0.6376(2) 0.4301(2) 0.0330(5) Uani 1 1 d . . . 
C44 C 1.0304(2) 0.7072(2) 0.5238(2) 0.0344(5) Uani 1 1 d . . . 
H44A H 0.9629 0.7347 0.5149 0.041 Uiso 1 1 calc R . . 
C45 C 1.1088(2) 0.7372(2) 0.6296(2) 0.0406(6) Uani 1 1 d . . . 
H45A H 1.0941 0.7848 0.6921 0.049 Uiso 1 1 calc R . . 
C46 C 1.2089(2) 0.6987(3) 0.6459(3) 0.0443(7) Uani 1 1 d . . . 
C47 C 1.2271(2) 0.6300(3) 0.5530(3) 0.0459(7) Uani 1 1 d . . . 
H47A H 1.2947 0.6026 0.5621 0.055 Uiso 1 1 calc R . . 
C48 C 1.1493(2) 0.5998(2) 0.4469(3) 0.0408(6) Uani 1 1 d . . . 
H48A H 1.1648 0.5529 0.3848 0.049 Uiso 1 1 calc R . . 
C49 C 1.2943(3) 0.7311(3) 0.7611(3) 0.0609(9) Uani 1 1 d . . . 
H49A H 1.2893 0.6603 0.7672 0.091 Uiso 1 1 calc R . . 
H49B H 1.2721 0.7871 0.8166 0.091 Uiso 1 1 calc R . . 
H49C H 1.3768 0.7669 0.7744 0.091 Uiso 1 1 calc R . . 
  
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 0.02604(18) 0.02479(17) 0.02418(18) 0.01174(13) 0.01043(14) 0.00866(13) 
N1 0.0319(11) 0.0323(10) 0.0274(10) 0.0160(9) 0.0120(9) 0.0133(9) 
O1 0.0429(10) 0.0326(9) 0.0290(9) 0.0125(7) 0.0168(8) 0.0198(8) 
O2 0.0326(9) 0.0276(8) 0.0430(10) 0.0179(8) 0.0090(8) 0.0047(7) 
O3 0.0560(12) 0.0332(9) 0.0302(9) 0.0180(8) 0.0226(9) 0.0115(8) 
O4 0.0378(11) 0.0381(10) 0.0576(13) 0.0090(9) 0.0300(10) 0.0033(8) 
C1 0.0359(14) 0.0342(13) 0.0370(14) 0.0197(11) 0.0136(11) 0.0147(11) 
C2 0.0335(13) 0.0408(14) 0.0306(13) 0.0154(11) 0.0123(11) 0.0142(11) 
C3 0.0339(14) 0.0551(17) 0.0467(16) 0.0302(14) 0.0156(13) 0.0243(13) 
C4 0.0457(15) 0.0404(14) 0.0414(15) 0.0249(12) 0.0182(13) 0.0234(12) 
C5 0.0400(14) 0.0333(12) 0.0305(13) 0.0167(11) 0.0166(11) 0.0142(11) 
C6 0.0405(15) 0.0443(15) 0.0387(15) 0.0168(12) 0.0140(12) 0.0163(12) 
C7 0.0499(18) 0.0499(17) 0.0515(18) 0.0241(15) 0.0218(15) 0.0177(14) 
C8 0.0380(14) 0.0213(10) 0.0294(12) 0.0062(9) 0.0189(11) 0.0053(10) 
C9 0.0265(11) 0.0289(11) 0.0241(11) 0.0138(9) 0.0111(9) 0.0111(9) 
C10 0.0281(12) 0.0273(11) 0.0268(11) 0.0134(9) 0.0119(10) 0.0096(9) 
C11 0.0398(14) 0.0354(13) 0.0334(13) 0.0166(11) 0.0178(12) 0.0053(11) 
C12 0.0568(18) 0.0433(15) 0.0363(14) 0.0213(12) 0.0263(14) 0.0091(13) 
C13 0.0462(15) 0.0408(14) 0.0240(12) 0.0140(11) 0.0156(12) 0.0114(12) 
C14 0.0309(12) 0.0315(12) 0.0258(11) 0.0143(10) 0.0114(10) 0.0135(10) 
C15 0.0328(12) 0.0233(10) 0.0268(11) 0.0133(9) 0.0134(10) 0.0071(9) 
C16 0.0308(13) 0.0286(12) 0.0344(13) 0.0104(10) 0.0139(11) 0.0054(10) 
C17 0.0446(15) 0.0295(12) 0.0401(14) 0.0114(11) 0.0271(13) 0.0086(11) 
C18 0.0501(16) 0.0237(11) 0.0277(12) 0.0117(10) 0.0163(12) 0.0078(11) 
C19 0.0350(14) 0.0356(13) 0.0318(13) 0.0131(11) 0.0083(11) 0.0085(11) 
C20 0.0325(13) 0.0354(13) 0.0320(13) 0.0119(11) 0.0154(11) 0.0104(10) 
C21 0.069(2) 0.0366(14) 0.0312(14) 0.0130(12) 0.0225(14) 0.0070(13) 
C22 0.0295(12) 0.0307(12) 0.0261(12) 0.0100(10) 0.0113(10) 0.0132(10) 
C23 0.0280(12) 0.0312(12) 0.0263(12) 0.0092(10) 0.0100(10) 0.0088(10) 
C24 0.0380(14) 0.0314(12) 0.0360(14) 0.0107(11) 0.0180(12) 0.0087(11) 
C25 0.0324(14) 0.0354(13) 0.0358(14) 0.0029(11) 0.0137(12) 0.0049(11) 
C26 0.0355(14) 0.0442(15) 0.0286(13) 0.0054(12) 0.0020(11) 0.0133(12) 
C27 0.0402(15) 0.0382(13) 0.0285(13) 0.0125(11) 0.0077(11) 0.0175(12) 
C28 0.053(2) 0.0522(18) 0.0463(18) 0.0015(15) 0.0155(16) -0.0124(15) 
C29 0.0330(13) 0.0261(11) 0.0234(11) 0.0140(9) 0.0080(10) 0.0110(10) 
C30 0.0299(12) 0.0261(11) 0.0303(12) 0.0142(10) 0.0183(10) 0.0100(9) 
C31 0.0330(13) 0.0285(11) 0.0291(12) 0.0129(10) 0.0178(10) 0.0066(10) 
C32 0.0439(15) 0.0313(12) 0.0296(13) 0.0084(11) 0.0161(12) 0.0055(11) 
C33 0.0549(17) 0.0249(12) 0.0422(15) 0.0070(11) 0.0243(14) 0.0103(12) 
C34 0.0487(16) 0.0300(13) 0.0493(16) 0.0193(12) 0.0265(14) 0.0168(12) 
C35 0.0330(13) 0.0296(12) 0.0383(13) 0.0178(11) 0.0208(11) 0.0124(10) 
C36 0.0336(13) 0.0326(12) 0.0201(11) 0.0106(10) 0.0120(10) 0.0083(10) 
C37 0.0333(13) 0.0369(13) 0.0278(12) 0.0162(11) 0.0112(11) 0.0062(10) 
C38 0.0512(16) 0.0383(14) 0.0281(13) 0.0192(11) 0.0154(12) 0.0142(12) 
C39 0.0518(16) 0.0510(16) 0.0215(12) 0.0195(11) 0.0178(12) 0.0248(13) 
C40 0.0348(14) 0.0589(17) 0.0249(13) 0.0190(12) 0.0092(11) 0.0150(13) 
C41 0.0371(14) 0.0391(13) 0.0238(12) 0.0126(11) 0.0090(11) 0.0044(11) 
C42 0.070(2) 0.075(2) 0.0403(16) 0.0355(16) 0.0256(16) 0.0448(18) 
C43 0.0319(13) 0.0297(12) 0.0455(15) 0.0234(11) 0.0185(11) 0.0115(10) 
C44 0.0290(13) 0.0385(13) 0.0434(15) 0.0254(12) 0.0162(11) 0.0127(11) 
C45 0.0374(14) 0.0473(15) 0.0415(15) 0.0281(13) 0.0148(12) 0.0096(12) 
C46 0.0356(14) 0.0512(16) 0.0577(18) 0.0419(15) 0.0139(13) 0.0094(12) 
C47 0.0341(14) 0.0522(17) 0.073(2) 0.0456(16) 0.0236(14) 0.0214(13) 
C48 0.0396(15) 0.0435(15) 0.0563(17) 0.0323(14) 0.0258(14) 0.0217(12) 
C49 0.0426(17) 0.078(2) 0.065(2) 0.051(2) 0.0067(16) 0.0101(16) 
  
_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 1.9563(16) . ? 
Fe1 O3 1.9730(17) . ? 
Fe1 O2 1.9851(17) . ? 
Fe1 N1 2.107(2) . ? 
Fe1 O4 2.713(2) . ? 
Fe1 Fe1 4.0870(10) 2_776 ? 
Fe1 C6 5.445(3) . ? 
N1 C5 1.337(3) . ? 
N1 C1 1.343(3) . ? 
O1 C29 1.255(3) . ? 
O2 C29 1.248(3) 2_776 ? 
O3 C8 1.289(3) . ? 
O4 C8 1.221(3) . ? 
C1 C2 1.385(3) . ? 
C2 C3 1.390(4) . ? 
C2 C6 1.518(4) . ? 
C3 C4 1.383(4) . ? 
C4 C5 1.376(4) . ? 
C6 C7 1.520(4) . ? 
C8 C9 1.510(3) . ? 
C9 C10 1.402(3) . ? 
C9 C14 1.408(3) . ? 
C10 C11 1.393(3) . ? 
C10 C15 1.491(3) . ? 
C11 C12 1.379(4) . ? 
C12 C13 1.375(4) . ? 
C13 C14 1.394(3) . ? 
C14 C22 1.494(3) . ? 
C15 C20 1.382(3) . ? 
C15 C16 1.387(3) . ? 
C16 C17 1.388(3) . ? 
C17 C18 1.377(4) . ? 
C18 C19 1.386(4) . ? 
C18 C21 1.515(3) . ? 
C19 C20 1.388(3) . ? 
C22 C27 1.393(3) . ? 
C22 C23 1.393(3) . ? 
C23 C24 1.383(3) . ? 
C24 C25 1.387(4) . ? 
C25 C26 1.381(4) . ? 
C25 C28 1.512(4) . ? 
C26 C27 1.385(4) . ? 
C29 O2 1.248(3) 2_776 ? 
C29 C30 1.508(3) . ? 
C30 C35 1.406(3) . ? 
C30 C31 1.408(3) . ? 
C31 C32 1.394(3) . ? 
C31 C36 1.493(3) . ? 
C32 C33 1.374(4) . ? 
C33 C34 1.382(4) . ? 
C34 C35 1.394(3) . ? 
C35 C43 1.491(4) . ? 
C36 C41 1.394(3) . ? 
C36 C37 1.395(3) . ? 
C37 C38 1.380(4) . ? 
C38 C39 1.391(4) . ? 
C39 C40 1.376(4) . ? 
C39 C42 1.506(4) . ? 
C40 C41 1.386(4) . ? 
C43 C44 1.390(4) . ? 
C43 C48 1.396(3) . ? 
C44 C45 1.384(4) . ? 
C45 C46 1.393(4) . ? 
C46 C47 1.380(4) . ? 
C46 C49 1.508(4) . ? 
C47 C48 1.383(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 O3 121.74(7) . . ? 
O1 Fe1 O2 122.75(8) . . ? 
O3 Fe1 O2 111.64(7) . . ? 
O1 Fe1 N1 97.80(7) . . ? 
O3 Fe1 N1 91.63(8) . . ? 
O2 Fe1 N1 99.98(7) . . ? 
O1 Fe1 O4 96.77(6) . . ? 
O3 Fe1 O4 53.39(7) . . ? 
O2 Fe1 O4 98.95(7) . . ? 
N1 Fe1 O4 144.52(7) . . ? 
O1 Fe1 Fe1 61.02(5) . 2_776 ? 
O3 Fe1 Fe1 151.56(6) . 2_776 ? 
O2 Fe1 Fe1 62.30(5) . 2_776 ? 
N1 Fe1 Fe1 116.58(6) . 2_776 ? 
O4 Fe1 Fe1 98.78(4) . 2_776 ? 
C5 N1 C1 118.3(2) . . ? 
C5 N1 Fe1 124.13(17) . . ? 
C1 N1 Fe1 116.91(16) . . ? 
C29 O1 Fe1 146.25(17) . . ? 
C29 O2 Fe1 142.00(16) 2_776 . ? 
C8 O3 Fe1 108.22(16) . . ? 
C8 O4 Fe1 75.06(16) . . ? 
N1 C1 C2 124.0(2) . . ? 
C1 C2 C3 116.5(2) . . ? 
C1 C2 C6 121.1(2) . . ? 
C3 C2 C6 122.3(2) . . ? 
C4 C3 C2 120.0(2) . . ? 
C5 C4 C3 119.3(2) . . ? 
N1 C5 C4 121.9(2) . . ? 
C2 C6 C7 110.7(2) . . ? 
O4 C8 O3 123.1(2) . . ? 
O4 C8 C9 122.4(2) . . ? 
O3 C8 C9 114.5(2) . . ? 
C10 C9 C14 120.5(2) . . ? 
C10 C9 C8 117.98(19) . . ? 
C14 C9 C8 121.5(2) . . ? 
C11 C10 C9 119.3(2) . . ? 
C11 C10 C15 118.6(2) . . ? 
C9 C10 C15 122.1(2) . . ? 
C12 C11 C10 120.3(2) . . ? 
C13 C12 C11 120.3(2) . . ? 
C12 C13 C14 121.4(2) . . ? 
C13 C14 C9 118.1(2) . . ? 
C13 C14 C22 118.9(2) . . ? 
C9 C14 C22 123.0(2) . . ? 
C20 C15 C16 117.8(2) . . ? 
C20 C15 C10 120.1(2) . . ? 
C16 C15 C10 122.2(2) . . ? 
C15 C16 C17 120.8(2) . . ? 
C18 C17 C16 121.3(2) . . ? 
C17 C18 C19 118.1(2) . . ? 
C17 C18 C21 121.7(2) . . ? 
C19 C18 C21 120.2(3) . . ? 
C18 C19 C20 120.7(2) . . ? 
C15 C20 C19 121.3(2) . . ? 
C27 C22 C23 117.6(2) . . ? 
C27 C22 C14 120.3(2) . . ? 
C23 C22 C14 122.1(2) . . ? 
C24 C23 C22 121.2(2) . . ? 
C23 C24 C25 120.9(3) . . ? 
C26 C25 C24 118.0(2) . . ? 
C26 C25 C28 121.4(3) . . ? 
C24 C25 C28 120.6(3) . . ? 
C25 C26 C27 121.6(2) . . ? 
C26 C27 C22 120.6(3) . . ? 
O2 C29 O1 126.1(2) 2_776 . ? 
O2 C29 C30 117.0(2) 2_776 . ? 
O1 C29 C30 116.9(2) . . ? 
C35 C30 C31 121.0(2) . . ? 
C35 C30 C29 119.5(2) . . ? 
C31 C30 C29 119.4(2) . . ? 
C32 C31 C30 118.1(2) . . ? 
C32 C31 C36 119.3(2) . . ? 
C30 C31 C36 122.5(2) . . ? 
C33 C32 C31 121.5(2) . . ? 
C32 C33 C34 119.8(2) . . ? 
C33 C34 C35 121.3(2) . . ? 
C34 C35 C30 118.1(2) . . ? 
C34 C35 C43 119.2(2) . . ? 
C30 C35 C43 122.6(2) . . ? 
C41 C36 C37 117.6(2) . . ? 
C41 C36 C31 119.2(2) . . ? 
C37 C36 C31 123.2(2) . . ? 
C38 C37 C36 120.8(2) . . ? 
C37 C38 C39 121.5(3) . . ? 
C40 C39 C38 117.7(2) . . ? 
C40 C39 C42 120.9(3) . . ? 
C38 C39 C42 121.3(3) . . ? 
C39 C40 C41 121.5(3) . . ? 
C40 C41 C36 120.8(3) . . ? 
C44 C43 C48 117.4(2) . . ? 
C44 C43 C35 121.7(2) . . ? 
C48 C43 C35 120.8(2) . . ? 
C45 C44 C43 121.4(2) . . ? 
C44 C45 C46 120.9(3) . . ? 
C47 C46 C45 117.7(3) . . ? 
C47 C46 C49 121.3(3) . . ? 
C45 C46 C49 121.0(3) . . ? 
C46 C47 C48 121.7(3) . . ? 
C47 C48 C43 120.8(3) . . ? 
  
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    0.829 
_refine_diff_density_min   -0.251 
_refine_diff_density_rms    0.068