data_wrs0303m Fe(2)
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             '  Fetren(4Im)3, Fe(2)'
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C18 H27 Fe N10 O3' 
_chemical_formula_weight          487.35 
  
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            Cubic 
_symmetry_space_group_name_H-M    I-43d 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 'z, x, y' 
 'z+1/2, -x+1/2, -y' 
 '-z+1/2, -x, y+1/2' 
 '-z, x+1/2, -y+1/2' 
 'y, z, x' 
 '-y, z+1/2, -x+1/2' 
 'y+1/2, -z+1/2, -x' 
 '-y+1/2, -z, x+1/2' 
 'y+1/4, x+1/4, z+1/4' 
 '-y+1/4, -x+3/4, z+3/4' 
 'y+3/4, -x+1/4, -z+3/4' 
 '-y+3/4, x+3/4, -z+1/4' 
 'x+1/4, z+1/4, y+1/4' 
 '-x+3/4, z+3/4, -y+1/4' 
 '-x+1/4, -z+3/4, y+3/4' 
 'x+3/4, -z+1/4, -y+3/4' 
 'z+1/4, y+1/4, x+1/4' 
 'z+3/4, -y+1/4, -x+3/4' 
 '-z+3/4, y+3/4, -x+1/4' 
 '-z+1/4, -y+3/4, x+3/4' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1, -y+1/2, z+1' 
 '-x+1/2, y+1, -z+1' 
 'x+1, -y+1, -z+1/2' 
 'z+1/2, x+1/2, y+1/2' 
 'z+1, -x+1, -y+1/2' 
 '-z+1, -x+1/2, y+1' 
 '-z+1/2, x+1, -y+1' 
 'y+1/2, z+1/2, x+1/2' 
 '-y+1/2, z+1, -x+1' 
 'y+1, -z+1, -x+1/2' 
 '-y+1, -z+1/2, x+1' 
 'y+3/4, x+3/4, z+3/4' 
 '-y+3/4, -x+5/4, z+5/4' 
 'y+5/4, -x+3/4, -z+5/4' 
 '-y+5/4, x+5/4, -z+3/4' 
 'x+3/4, z+3/4, y+3/4' 
 '-x+5/4, z+5/4, -y+3/4' 
 '-x+3/4, -z+5/4, y+5/4' 
 'x+5/4, -z+3/4, -y+5/4' 
 'z+3/4, y+3/4, x+3/4' 
 'z+5/4, -y+3/4, -x+5/4' 
 '-z+5/4, y+5/4, -x+3/4' 
 '-z+3/4, -y+5/4, x+5/4' 
  
_cell_length_a                    20.2707(5) 
_cell_length_b                    20.2707(5) 
_cell_length_c                    20.2707(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      8329.3(4) 
_cell_formula_units_Z             16 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     8151
_cell_measurement_theta_min       2.46
_cell_measurement_theta_max       28.23
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.3 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.555 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4080 
_exptl_absorpt_coefficient_mu     0.770 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9248
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    'SADABS'
  
_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   '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             42220 
_diffrn_reflns_av_R_equivalents   0.0242 
_diffrn_reflns_av_sigmaI/netI     0.0110 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -27 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.46 
_diffrn_reflns_theta_max          28.27 
_reflns_number_total              1730 
_reflns_number_gt                 1641 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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^)+(0.0649P)^2^+3.2445P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.01(2) 
_refine_ls_number_reflns          1730 
_refine_ls_number_parameters      115 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0363 
_refine_ls_R_factor_gt            0.0341 
_refine_ls_wR_factor_ref          0.0994 
_refine_ls_wR_factor_gt           0.0959 
_refine_ls_goodness_of_fit_ref    1.074 
_refine_ls_restrained_S_all       1.074 
_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 -0.095508(13) -0.404492(13) -0.595508(13) 0.04079(15) Uani 1 3 d S . . 
N1 N -0.18826(9) -0.31174(9) -0.68826(9) 0.0401(6) Uani 1 3 d S . . 
C1 C -0.15742(10) -0.25031(10) -0.67004(10) 0.0420(4) Uani 1 1 d . . . 
H1A H -0.1562 -0.2206 -0.7088 0.042(6) Uiso 1 1 d R . . 
H1B H -0.1800 -0.2328 -0.6340 0.045(6) Uiso 1 1 d R . . 
O1W O -0.03038(18) -0.4535(2) -0.27167(19) 0.0763(10) Uani 0.63 1 d P A 1 
O1WA O -0.1085(6) -0.4427(3) -0.2584(4) 0.108(3) Uani 0.37 1 d P . 2 
N2 N -0.08836(8) -0.30696(9) -0.58827(8) 0.0411(3) Uani 1 1 d . . . 
C2 C -0.08719(10) -0.26096(10) -0.64409(10) 0.0424(4) Uani 1 1 d . . . 
H2A H -0.0725 -0.2223 -0.6318 0.038(6) Uiso 1 1 d R . . 
H2B H -0.0631 -0.2744 -0.6740 0.061(8) Uiso 1 1 d R . . 
N3 N -0.09213(10) -0.39670(9) -0.50026(9) 0.0478(4) Uani 1 1 d . . . 
C3 C -0.08397(10) -0.28477(11) -0.52901(10) 0.0452(4) Uani 1 1 d . . . 
H3 H -0.0817 -0.2375 -0.5236 0.065(8) Uiso 1 1 d R . . 
N4 N -0.08778(12) -0.39857(16) -0.38930(11) 0.0659(6) Uani 1 1 d . . . 
C4 C -0.08549(11) -0.33283(12) -0.47763(10) 0.0486(5) Uani 1 1 d . . . 
C5 C -0.09340(13) -0.43429(14) -0.44577(13) 0.0581(6) Uani 1 1 d . . . 
H5 H -0.0972 -0.4811 -0.4459 0.069(9) Uiso 1 1 d R . . 
C6 C -0.08373(13) -0.33492(17) -0.40942(11) 0.0594(6) Uani 1 1 d . . . 
H6 H -0.0806 -0.3028 -0.3766 0.063(8) Uiso 1 1 d 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 0.04079(15) 0.04079(15) 0.04079(15) 0.00555(10) -0.00555(10) 0.00555(10) 
N1 0.0401(6) 0.0401(6) 0.0401(6) 0.0003(7) -0.0003(7) 0.0003(7) 
C1 0.0460(10) 0.0392(9) 0.0407(9) 0.0051(7) -0.0023(8) 0.0012(8) 
O1W 0.0686(19) 0.095(3) 0.065(2) 0.0212(17) -0.0141(16) -0.0056(17) 
O1WA 0.161(9) 0.074(4) 0.088(5) -0.013(4) -0.029(5) 0.030(5) 
N2 0.0404(8) 0.0434(8) 0.0396(8) 0.0057(6) -0.0045(7) 0.0001(6) 
C2 0.0451(10) 0.0424(9) 0.0398(9) 0.0043(7) -0.0027(8) -0.0031(8) 
N3 0.0492(9) 0.0501(9) 0.0441(9) 0.0117(7) -0.0080(7) 0.0048(8) 
C3 0.0457(10) 0.0487(10) 0.0412(9) 0.0021(8) -0.0045(8) -0.0044(8) 
N4 0.0592(12) 0.0917(18) 0.0468(10) 0.0239(10) -0.0090(9) 0.0115(12) 
C4 0.0496(11) 0.0560(12) 0.0403(9) 0.0041(8) -0.0061(8) -0.0002(9) 
C5 0.0534(13) 0.0647(14) 0.0561(13) 0.0221(11) -0.0067(10) 0.0110(11) 
C6 0.0569(12) 0.0802(18) 0.0412(10) 0.0073(11) -0.0117(9) 0.0019(12) 
  
_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 1.9384(18) 12_444 ? 
Fe1 N3 1.9384(18) . ? 
Fe1 N3 1.9384(18) 6_544 ? 
Fe1 N2 1.9877(18) . ? 
Fe1 N2 1.9877(18) 12_444 ? 
Fe1 N2 1.9877(18) 6_544 ? 
N1 C1 1.442(2) . ? 
N1 C1 1.442(2) 6_544 ? 
N1 C1 1.442(2) 12_444 ? 
C1 C2 1.533(3) . ? 
O1WA O1WA 1.789(14) 18_444 ? 
O1WA O1WA 1.789(14) 43_434 ? 
N2 C3 1.286(3) . ? 
N2 C2 1.466(2) . ? 
N3 C5 1.342(3) . ? 
N3 C4 1.380(3) . ? 
C3 C4 1.427(3) . ? 
N4 C6 1.356(4) . ? 
N4 C5 1.359(4) . ? 
C4 C6 1.384(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 
N3 Fe1 N3 92.80(8) 12_444 . ? 
N3 Fe1 N3 92.80(8) 12_444 6_544 ? 
N3 Fe1 N3 92.80(8) . 6_544 ? 
N3 Fe1 N2 173.72(8) 12_444 . ? 
N3 Fe1 N2 80.96(7) . . ? 
N3 Fe1 N2 88.20(7) 6_544 . ? 
N3 Fe1 N2 80.96(7) 12_444 12_444 ? 
N3 Fe1 N2 88.20(7) . 12_444 ? 
N3 Fe1 N2 173.72(8) 6_544 12_444 ? 
N2 Fe1 N2 98.08(6) . 12_444 ? 
N3 Fe1 N2 88.20(7) 12_444 6_544 ? 
N3 Fe1 N2 173.72(8) . 6_544 ? 
N3 Fe1 N2 80.96(7) 6_544 6_544 ? 
N2 Fe1 N2 98.08(6) . 6_544 ? 
N2 Fe1 N2 98.08(6) 12_444 6_544 ? 
C1 N1 C1 119.00(5) . 6_544 ? 
C1 N1 C1 119.00(5) . 12_444 ? 
C1 N1 C1 119.00(5) 6_544 12_444 ? 
N1 C1 C2 111.65(19) . . ? 
O1WA O1WA O1WA 82.0(5) 18_444 43_434 ? 
C3 N2 C2 119.82(19) . . ? 
C3 N2 Fe1 114.96(15) . . ? 
C2 N2 Fe1 125.22(14) . . ? 
N2 C2 C1 109.84(16) . . ? 
C5 N3 C4 105.1(2) . . ? 
C5 N3 Fe1 140.61(19) . . ? 
C4 N3 Fe1 114.27(13) . . ? 
N2 C3 C4 116.2(2) . . ? 
C6 N4 C5 104.99(19) . . ? 
N3 C4 C6 107.8(2) . . ? 
N3 C4 C3 113.58(18) . . ? 
C6 C4 C3 138.6(2) . . ? 
N3 C5 N4 112.9(2) . . ? 
N4 C6 C4 109.2(3) . . ? 
  
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              28.27 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.347 
_refine_diff_density_min   -0.186 
_refine_diff_density_rms    0.049 
 
#===END 

  
data_wrs0403a Fe(3
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ' Fetren(2Im)3, Fe(3)'
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C18 H30 Fe N10 O4.50' 
_chemical_formula_weight          514.37 
  
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)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    20.9986(10) 
_cell_length_b                    11.7098(5) 
_cell_length_c                    19.9405(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  109.1410(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4632.1(4) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     7599
_cell_measurement_theta_min       2.64
_cell_measurement_theta_max       28.29
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             'dark blue' 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.475 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2160 
_exptl_absorpt_coefficient_mu     0.701 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9225
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    'SADABS'
  
_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   '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             48766 
_diffrn_reflns_av_R_equivalents   0.0206 
_diffrn_reflns_av_sigmaI/netI     0.0191 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.02 
_diffrn_reflns_theta_max          28.29 
_reflns_number_total              11489 
_reflns_number_gt                 10342 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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^)+(0.0474P)^2^+1.8378P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11489 
_refine_ls_number_parameters      664 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0344 
_refine_ls_R_factor_gt            0.0307 
_refine_ls_wR_factor_ref          0.0860 
_refine_ls_wR_factor_gt           0.0831 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.043 
_refine_ls_shift/su_max           0.002 
_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 0.099807(8) 0.789867(15) 0.294270(9) 0.01283(5) Uani 1 1 d . . . 
N1 N 0.04879(5) 0.79426(9) 0.12779(6) 0.0171(2) Uani 1 1 d . . . 
C1 C 0.05795(6) 0.67468(11) 0.11527(7) 0.0181(2) Uani 1 1 d . . . 
H1A H 0.1002 0.6642 0.1088 0.019(4) Uiso 1 1 d R . . 
H1B H 0.0254 0.6457 0.0740 0.020(4) Uiso 1 1 d R . . 
O1W O 0.12957(5) 1.24852(9) 0.06034(5) 0.0262(2) Uani 1 1 d . . . 
H1W H 0.1042 1.2169 0.0779 0.041(5) Uiso 1 1 d R . . 
H2W H 0.1541 1.1915 0.0458 0.049(6) Uiso 1 1 d R . . 
N2 N 0.10850(5) 0.64737(9) 0.24299(5) 0.0156(2) Uani 1 1 d . . . 
C2 C 0.05745(6) 0.60239(11) 0.17905(6) 0.0177(2) Uani 1 1 d . . . 
H2A H 0.0180 0.6065 0.1857 0.019(4) Uiso 1 1 d R . . 
H2B H 0.0682 0.5256 0.1727 0.018(4) Uiso 1 1 d R . . 
Fe2 Fe 0.401981(8) 0.805957(14) 0.198150(9) 0.01270(5) Uani 1 1 d . . . 
O2W O 0.20236(5) 1.39720(8) 0.16158(5) 0.0266(2) Uani 1 1 d . . . 
H3W H 0.1787 1.3544 0.1268 0.047(6) Uiso 1 1 d R . . 
H4W H 0.2030 1.4627 0.1428 0.040(5) Uiso 1 1 d R . . 
N3 N 0.19012(5) 0.74597(9) 0.35072(5) 0.0151(2) Uani 1 1 d . . . 
C3 C 0.16407(6) 0.59135(11) 0.27121(7) 0.0173(2) Uani 1 1 d . . . 
H3 H 0.1706 0.5245 0.2525 0.025(4) Uiso 1 1 d R . . 
O3W O 0.32077(5) 1.34528(8) 0.12344(6) 0.0255(2) Uani 1 1 d . . . 
H5W H 0.2886 1.3514 0.1377 0.034(5) Uiso 1 1 d R . . 
H6W H 0.3262 1.2751 0.1199 0.042(6) Uiso 1 1 d R . . 
N4 N 0.27157(5) 0.61052(10) 0.37562(6) 0.0197(2) Uani 1 1 d . . . 
C4 C 0.21076(6) 0.64399(11) 0.33221(7) 0.0168(2) Uani 1 1 d . . . 
O4W O 0.24867(5) 1.20454(9) 0.25389(5) 0.0318(3) Uani 1 1 d . . . 
H7W H 0.2398 1.2715 0.2346 0.052(6) Uiso 1 1 d R . . 
H8W H 0.2726 1.2163 0.3006 0.054(6) Uiso 1 1 d R . . 
N5 N 0.14163(5) 0.90304(9) 0.24710(5) 0.0151(2) Uani 1 1 d . . . 
C5 C 0.24051(6) 0.78023(11) 0.40970(6) 0.0171(2) Uani 1 1 d . . . 
H5 H 0.2412 0.8480 0.4355 0.016(4) Uiso 1 1 d R . . 
O5W O 0.20022(5) 1.07826(10) 0.01300(6) 0.0320(2) Uani 1 1 d . . . 
H9W H 0.1960 1.0949 -0.0256 0.040(6) Uiso 1 1 d R . . 
H10W H 0.2405 1.0867 0.0366 0.039(5) Uiso 1 1 d R . . 
N6 N 0.10264(5) 0.92069(9) 0.35461(5) 0.0156(2) Uani 1 1 d . . . 
C6 C 0.28992(6) 0.69605(11) 0.42446(7) 0.0192(2) Uani 1 1 d . . . 
H6 H 0.3294 0.6940 0.4622 0.021(4) Uiso 1 1 d R . . 
O6W O 0.29510(5) 0.06321(9) 0.48800(6) 0.0284(2) Uani 1 1 d . . . 
H11W H 0.3033 0.0874 0.5265 0.045(6) Uiso 1 1 d R . . 
H12W H 0.2559 0.0650 0.4698 0.041(6) Uiso 1 1 d R . . 
N7 N 0.14273(6) 1.09875(9) 0.38689(6) 0.0208(2) Uani 1 1 d . . . 
C7 C 0.09736(6) 0.87555(11) 0.11867(6) 0.0175(2) Uani 1 1 d . . . 
H7A H 0.0785 0.9495 0.1124 0.018(4) Uiso 1 1 d R . . 
H7B H 0.1119 0.8596 0.0786 0.016(4) Uiso 1 1 d R . . 
O7W O 0.66661(5) 0.70767(9) 0.10274(6) 0.0316(2) Uani 1 1 d . . . 
H13W H 0.6224 0.6966 0.1005 0.060(7) Uiso 1 1 d R . . 
H14W H 0.6671 0.6648 0.0728 0.054(7) Uiso 1 1 d R . . 
N8 N 0.00269(5) 0.82497(9) 0.24522(5) 0.0154(2) Uani 1 1 d . . . 
C8 C 0.16094(6) 0.87989(11) 0.18419(6) 0.0168(2) Uani 1 1 d . . . 
H8A H 0.1844 0.8069 0.1894 0.017(4) Uiso 1 1 d R . . 
H8B H 0.1934 0.9388 0.1774 0.023(4) Uiso 1 1 d R . . 
O8W O 0.18819(5) 0.32628(9) 0.37987(6) 0.0304(2) Uani 1 1 d . . . 
H15W H 0.1770 0.2545 0.3816 0.051(6) Uiso 1 1 d R . . 
H16W H 0.2238 0.3271 0.3670 0.081(9) Uiso 1 1 d R . . 
N9 N 0.06109(5) 0.69957(9) 0.35231(6) 0.0156(2) Uani 1 1 d . . . 
C9 C 0.15474(6) 1.00165(11) 0.27796(6) 0.0172(2) Uani 1 1 d . . . 
H9 H 0.1768 1.0596 0.2629 0.019(4) Uiso 1 1 d R . . 
O9W O 0.34997(7) 0.43155(10) 0.35093(7) 0.0438(3) Uani 1 1 d . . . 
H17W H 0.3225 0.4804 0.3590 0.049(6) Uiso 1 1 d R . . 
H18W H 0.3445 0.3684 0.3712 0.070(8) Uiso 1 1 d R . . 
N10 N -0.03102(6) 0.66765(10) 0.38475(6) 0.0197(2) Uani 1 1 d . . . 
C10 C 0.13425(6) 1.01331(11) 0.33964(7) 0.0171(2) Uani 1 1 d . . . 
C11 C 0.08954(6) 0.94753(11) 0.41531(6) 0.0182(2) Uani 1 1 d . . . 
H11 H 0.0683 0.8974 0.4387 0.023(4) Uiso 1 1 d R . . 
C12 C 0.11452(6) 1.05672(11) 0.43483(7) 0.0206(3) Uani 1 1 d . . . 
H12 H 0.1177 1.1007 0.4770 0.030(4) Uiso 1 1 d R . . 
C13 C -0.01928(6) 0.83331(11) 0.11730(7) 0.0177(2) Uani 1 1 d . . . 
H13A H -0.0372 0.8785 0.0776 0.019(4) Uiso 1 1 d R . . 
H13B H -0.0465 0.7729 0.1090 0.020(4) Uiso 1 1 d R . . 
C14 C -0.02354(6) 0.89798(11) 0.18226(6) 0.0171(2) Uani 1 1 d . . . 
H14A H 0.0018 0.9649 0.1891 0.019(4) Uiso 1 1 d R . . 
H14B H -0.0679 0.9167 0.1764 0.015(4) Uiso 1 1 d R . . 
C15 C -0.03804(6) 0.78296(11) 0.27525(7) 0.0171(2) Uani 1 1 d . . . 
H15 H -0.0850 0.7984 0.2575 0.021(4) Uiso 1 1 d R . . 
C16 C -0.00635(6) 0.71424(10) 0.33698(7) 0.0166(2) Uani 1 1 d . . . 
C17 C 0.08172(6) 0.63985(11) 0.41428(6) 0.0177(2) Uani 1 1 d . . . 
H17 H 0.1286 0.6177 0.4376 0.023(4) Uiso 1 1 d R . . 
C18 C 0.02481(7) 0.62144(11) 0.43371(7) 0.0198(2) Uani 1 1 d . . . 
H18 H 0.0243 0.5852 0.4753 0.023(4) Uiso 1 1 d R . . 
N21 N 0.45273(5) 0.81449(9) 0.36717(6) 0.0164(2) Uani 1 1 d . . . 
C21 C 0.44615(6) 0.69390(10) 0.37924(7) 0.0169(2) Uani 1 1 d . . . 
H21A H 0.4076 0.6803 0.3861 0.016(4) Uiso 1 1 d R . . 
H21B H 0.4801 0.6684 0.4220 0.020(4) Uiso 1 1 d R . . 
N22 N 0.39744(5) 0.66428(9) 0.25149(5) 0.01503(19) Uani 1 1 d . . . 
C22 C 0.44975(6) 0.62344(10) 0.31611(6) 0.0166(2) Uani 1 1 d . . . 
H22A H 0.4418 0.5473 0.3220 0.012(3) Uiso 1 1 d R . . 
H22B H 0.4908 0.6296 0.3104 0.024(4) Uiso 1 1 d R . . 
N23 N 0.31275(5) 0.75500(9) 0.14236(5) 0.01478(19) Uani 1 1 d . . . 
C23 C 0.34294(6) 0.60476(10) 0.22504(6) 0.0164(2) Uani 1 1 d . . . 
H23 H 0.3393 0.5372 0.2451 0.021(4) Uiso 1 1 d R . . 
N24 N 0.23450(5) 0.61437(9) 0.12128(6) 0.0179(2) Uani 1 1 d . . . 
C24 C 0.29462(6) 0.65291(10) 0.16338(6) 0.0161(2) Uani 1 1 d . . . 
N25 N 0.35726(5) 0.91506(9) 0.24506(5) 0.01490(19) Uani 1 1 d . . . 
C25 C 0.26117(6) 0.78426(11) 0.08309(6) 0.0167(2) Uani 1 1 d . . . 
H25 H 0.2614 0.8525 0.0575 0.018(4) Uiso 1 1 d R . . 
N26 N 0.39579(5) 0.93733(9) 0.13687(5) 0.0153(2) Uani 1 1 d . . . 
C26 C 0.21385(6) 0.69676(11) 0.07047(7) 0.0181(2) Uani 1 1 d . . . 
H26 H 0.1734 0.6939 0.0312 0.020(4) Uiso 1 1 d R . . 
N27 N 0.35088(6) 1.11268(9) 0.10445(6) 0.0204(2) Uani 1 1 d . . . 
C27 C 0.40169(6) 0.89223(11) 0.37416(6) 0.0167(2) Uani 1 1 d . . . 
H27A H 0.4193 0.9669 0.3809 0.014(3) Uiso 1 1 d R . . 
H27B H 0.3913 0.8752 0.4149 0.018(4) Uiso 1 1 d R . . 
N28 N 0.49787(5) 0.84731(9) 0.24771(5) 0.01491(19) Uani 1 1 d . . . 
C28 C 0.33855(6) 0.89068(11) 0.30829(6) 0.0163(2) Uani 1 1 d . . . 
H28A H 0.3185 0.8191 0.3022 0.020(4) Uiso 1 1 d R . . 
H28B H 0.3079 0.9448 0.3141 0.019(4) Uiso 1 1 d R . . 
N29 N 0.44318(5) 0.71927(9) 0.14078(5) 0.0154(2) Uani 1 1 d . . . 
C29 C 0.34085(6) 1.01222(11) 0.21294(6) 0.0167(2) Uani 1 1 d . . . 
H29 H 0.3186 1.0682 0.2288 0.019(4) Uiso 1 1 d R . . 
N30 N 0.53680(6) 0.69159(9) 0.11039(6) 0.0195(2) Uani 1 1 d . . . 
C30 C 0.36126(6) 1.02647(10) 0.15144(6) 0.0165(2) Uani 1 1 d . . . 
C31 C 0.40864(6) 0.96727(11) 0.07650(6) 0.0178(2) Uani 1 1 d . . . 
H31 H 0.4313 0.9188 0.0533 0.024(4) Uiso 1 1 d R . . 
C32 C 0.38080(6) 1.07476(11) 0.05710(7) 0.0201(2) Uani 1 1 d . . . 
H32 H 0.3816 1.1171 0.0172 0.029(4) Uiso 1 1 d R . . 
C33 C 0.51957(6) 0.85748(11) 0.37603(6) 0.0169(2) Uani 1 1 d . . . 
H33A H 0.5368 0.9050 0.4171 0.016(4) Uiso 1 1 d R . . 
H33B H 0.5503 0.7927 0.3855 0.017(4) Uiso 1 1 d R . . 
C34 C 0.52199(6) 0.92207(10) 0.31027(6) 0.0161(2) Uani 1 1 d . . . 
H34A H 0.4947 0.9870 0.3019 0.023(4) Uiso 1 1 d R . . 
H34B H 0.5678 0.9452 0.3186 0.015(4) Uiso 1 1 d R . . 
C35 C 0.53990(6) 0.80819(10) 0.21845(7) 0.0165(2) Uani 1 1 d . . . 
H35 H 0.5813 0.8272 0.2344 0.020(4) Uiso 1 1 d R . . 
C36 C 0.51042(6) 0.73758(10) 0.15703(6) 0.0164(2) Uani 1 1 d . . . 
C37 C 0.42467(7) 0.65786(11) 0.07944(6) 0.0182(2) Uani 1 1 d . . . 
H37 H 0.3829 0.6337 0.0575 0.022(4) Uiso 1 1 d R . . 
C38 C 0.48237(7) 0.64207(11) 0.06117(7) 0.0200(2) Uani 1 1 d . . . 
H38 H 0.4875 0.6018 0.0218 0.026(4) Uiso 1 1 d 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 0.01271(9) 0.01229(9) 0.01332(9) -0.00022(6) 0.00403(7) 0.00032(6) 
N1 0.0158(5) 0.0160(5) 0.0195(5) -0.0017(4) 0.0058(4) -0.0010(4) 
C1 0.0187(6) 0.0179(6) 0.0173(6) -0.0035(5) 0.0055(5) -0.0008(5) 
O1W 0.0291(5) 0.0247(5) 0.0280(5) 0.0004(4) 0.0137(4) -0.0061(4) 
N2 0.0160(5) 0.0150(5) 0.0158(5) -0.0012(4) 0.0055(4) -0.0007(4) 
C2 0.0174(6) 0.0167(6) 0.0180(6) -0.0035(4) 0.0044(5) -0.0022(4) 
Fe2 0.01276(9) 0.01144(9) 0.01377(9) -0.00015(6) 0.00416(7) -0.00036(6) 
O2W 0.0338(5) 0.0186(5) 0.0266(5) -0.0012(4) 0.0089(4) -0.0039(4) 
N3 0.0150(5) 0.0150(5) 0.0155(5) 0.0003(4) 0.0052(4) 0.0002(4) 
C3 0.0194(6) 0.0149(5) 0.0194(6) -0.0005(4) 0.0087(5) 0.0015(4) 
O3W 0.0220(5) 0.0196(5) 0.0361(6) 0.0002(4) 0.0113(4) 0.0011(4) 
N4 0.0176(5) 0.0216(5) 0.0201(5) 0.0023(4) 0.0065(4) 0.0039(4) 
C4 0.0163(6) 0.0166(6) 0.0183(6) 0.0013(4) 0.0070(5) 0.0023(4) 
O4W 0.0409(7) 0.0209(5) 0.0346(6) 0.0020(4) 0.0137(5) -0.0030(4) 
N5 0.0139(5) 0.0161(5) 0.0144(5) 0.0005(4) 0.0036(4) 0.0000(4) 
C5 0.0162(6) 0.0201(6) 0.0151(5) 0.0004(4) 0.0055(4) -0.0010(5) 
O5W 0.0253(5) 0.0385(6) 0.0312(6) 0.0027(5) 0.0080(4) -0.0010(4) 
N6 0.0155(5) 0.0150(5) 0.0154(5) -0.0003(4) 0.0040(4) 0.0020(4) 
C6 0.0158(6) 0.0243(6) 0.0166(6) 0.0023(5) 0.0041(5) 0.0009(5) 
O6W 0.0251(5) 0.0314(6) 0.0302(6) -0.0014(4) 0.0112(4) -0.0030(4) 
N7 0.0208(5) 0.0179(5) 0.0216(5) -0.0052(4) 0.0042(4) 0.0004(4) 
C7 0.0178(6) 0.0187(6) 0.0161(5) 0.0008(4) 0.0056(5) -0.0013(5) 
O7W 0.0269(5) 0.0299(6) 0.0416(6) -0.0145(5) 0.0163(5) -0.0052(4) 
N8 0.0156(5) 0.0144(5) 0.0153(5) -0.0007(4) 0.0037(4) 0.0008(4) 
C8 0.0166(6) 0.0192(6) 0.0154(5) -0.0005(4) 0.0063(4) -0.0015(4) 
O8W 0.0293(5) 0.0235(5) 0.0419(6) -0.0043(4) 0.0166(5) -0.0028(4) 
N9 0.0163(5) 0.0143(5) 0.0164(5) -0.0001(4) 0.0055(4) 0.0001(4) 
C9 0.0159(5) 0.0157(6) 0.0187(6) 0.0003(4) 0.0040(4) -0.0011(4) 
O9W 0.0691(9) 0.0247(6) 0.0551(8) 0.0139(5) 0.0443(7) 0.0177(6) 
N10 0.0212(5) 0.0204(5) 0.0188(5) -0.0004(4) 0.0083(4) -0.0029(4) 
C10 0.0158(5) 0.0150(5) 0.0187(6) -0.0008(4) 0.0032(4) 0.0009(4) 
C11 0.0169(6) 0.0205(6) 0.0162(5) -0.0002(5) 0.0043(5) 0.0045(5) 
C12 0.0202(6) 0.0213(6) 0.0177(6) -0.0040(5) 0.0027(5) 0.0042(5) 
C13 0.0149(5) 0.0191(6) 0.0172(6) 0.0001(5) 0.0029(4) -0.0004(5) 
C14 0.0163(6) 0.0171(6) 0.0169(6) 0.0021(4) 0.0042(4) 0.0021(4) 
C15 0.0150(5) 0.0177(6) 0.0184(6) -0.0016(4) 0.0050(5) 0.0011(4) 
C16 0.0157(6) 0.0167(6) 0.0180(6) -0.0019(4) 0.0064(5) -0.0012(4) 
C17 0.0201(6) 0.0158(6) 0.0158(5) 0.0002(4) 0.0043(5) -0.0013(5) 
C18 0.0239(6) 0.0196(6) 0.0160(6) -0.0009(5) 0.0068(5) -0.0041(5) 
N21 0.0144(5) 0.0149(5) 0.0200(5) 0.0001(4) 0.0060(4) 0.0005(4) 
C21 0.0168(6) 0.0161(6) 0.0179(6) 0.0021(4) 0.0057(5) 0.0006(4) 
N22 0.0156(5) 0.0139(5) 0.0154(5) 0.0007(4) 0.0048(4) 0.0013(4) 
C22 0.0160(5) 0.0146(5) 0.0180(6) 0.0019(4) 0.0041(4) 0.0014(4) 
N23 0.0143(5) 0.0140(5) 0.0160(5) -0.0004(4) 0.0048(4) -0.0008(4) 
C23 0.0185(6) 0.0131(5) 0.0188(6) -0.0001(4) 0.0078(5) 0.0001(4) 
N24 0.0161(5) 0.0195(5) 0.0182(5) -0.0030(4) 0.0060(4) -0.0027(4) 
C24 0.0167(6) 0.0143(5) 0.0184(6) -0.0011(4) 0.0073(5) -0.0015(4) 
N25 0.0139(5) 0.0144(5) 0.0157(5) -0.0004(4) 0.0039(4) -0.0004(4) 
C25 0.0163(6) 0.0186(6) 0.0152(5) -0.0012(4) 0.0053(4) 0.0000(4) 
N26 0.0152(5) 0.0141(5) 0.0161(5) -0.0006(4) 0.0046(4) -0.0014(4) 
C26 0.0162(6) 0.0211(6) 0.0166(6) -0.0024(4) 0.0047(5) -0.0010(5) 
N27 0.0212(5) 0.0172(5) 0.0214(5) 0.0036(4) 0.0052(4) 0.0013(4) 
C27 0.0171(6) 0.0176(6) 0.0155(5) -0.0016(4) 0.0056(4) 0.0003(4) 
N28 0.0158(5) 0.0133(5) 0.0151(5) 0.0005(4) 0.0044(4) -0.0010(4) 
C28 0.0165(5) 0.0171(6) 0.0167(5) 0.0003(4) 0.0072(4) 0.0015(4) 
N29 0.0162(5) 0.0133(5) 0.0161(5) 0.0004(4) 0.0045(4) 0.0005(4) 
C29 0.0158(5) 0.0154(5) 0.0181(6) -0.0014(4) 0.0046(4) 0.0008(4) 
N30 0.0216(5) 0.0190(5) 0.0198(5) -0.0001(4) 0.0093(4) 0.0026(4) 
C30 0.0157(5) 0.0141(5) 0.0183(6) 0.0006(4) 0.0036(4) -0.0006(4) 
C31 0.0177(6) 0.0187(6) 0.0165(6) -0.0004(4) 0.0048(5) -0.0034(5) 
C32 0.0208(6) 0.0205(6) 0.0182(6) 0.0034(5) 0.0053(5) -0.0023(5) 
C33 0.0155(5) 0.0179(6) 0.0161(5) -0.0008(4) 0.0037(4) -0.0012(4) 
C34 0.0155(5) 0.0149(5) 0.0173(5) -0.0023(4) 0.0045(4) -0.0019(4) 
C35 0.0145(6) 0.0158(5) 0.0189(6) 0.0017(4) 0.0052(5) -0.0002(4) 
C36 0.0176(6) 0.0144(5) 0.0181(6) 0.0012(4) 0.0070(5) 0.0013(4) 
C37 0.0219(6) 0.0149(6) 0.0161(6) 0.0001(4) 0.0040(5) 0.0017(5) 
C38 0.0244(6) 0.0185(6) 0.0171(6) -0.0003(5) 0.0068(5) 0.0038(5) 
  
_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 1.9307(10) . ? 
Fe1 N9 1.9326(11) . ? 
Fe1 N6 1.9368(10) . ? 
Fe1 N5 1.9885(10) . ? 
Fe1 N8 1.9941(10) . ? 
Fe1 N2 1.9964(10) . ? 
N1 C1 1.4462(16) . ? 
N1 C13 1.4490(16) . ? 
N1 C7 1.4495(16) . ? 
C1 C2 1.5305(17) . ? 
N2 C3 1.2954(16) . ? 
N2 C2 1.4683(15) . ? 
Fe2 N29 1.9330(11) . ? 
Fe2 N23 1.9333(10) . ? 
Fe2 N26 1.9423(10) . ? 
Fe2 N22 1.9898(10) . ? 
Fe2 N28 1.9902(10) . ? 
Fe2 N25 1.9911(10) . ? 
N3 C5 1.3594(16) . ? 
N3 C4 1.3620(16) . ? 
C3 C4 1.4279(17) . ? 
N4 C4 1.3448(16) . ? 
N4 C6 1.3616(17) . ? 
N5 C9 1.2948(16) . ? 
N5 C8 1.4646(15) . ? 
C5 C6 1.3909(18) . ? 
N6 C10 1.3549(16) . ? 
N6 C11 1.3630(15) . ? 
N7 C10 1.3455(16) . ? 
N7 C12 1.3706(18) . ? 
C7 C8 1.5323(17) . ? 
N8 C15 1.2914(16) . ? 
N8 C14 1.4688(15) . ? 
N9 C16 1.3581(16) . ? 
N9 C17 1.3613(16) . ? 
C9 C10 1.4364(17) . ? 
N10 C16 1.3404(16) . ? 
N10 C18 1.3674(17) . ? 
C11 C12 1.3884(18) . ? 
C13 C14 1.5282(17) . ? 
C15 C16 1.4382(17) . ? 
C17 C18 1.3886(18) . ? 
N21 C33 1.4464(15) . ? 
N21 C21 1.4466(15) . ? 
N21 C27 1.4473(15) . ? 
C21 C22 1.5276(17) . ? 
N22 C23 1.2954(16) . ? 
N22 C22 1.4721(15) . ? 
N23 C25 1.3593(16) . ? 
N23 C24 1.3618(15) . ? 
C23 C24 1.4286(17) . ? 
N24 C24 1.3442(16) . ? 
N24 C26 1.3629(17) . ? 
N25 C29 1.2957(16) . ? 
N25 C28 1.4665(15) . ? 
C25 C26 1.3917(17) . ? 
N26 C30 1.3557(16) . ? 
N26 C31 1.3630(16) . ? 
N27 C30 1.3455(16) . ? 
N27 C32 1.3683(17) . ? 
C27 C28 1.5302(17) . ? 
N28 C35 1.2910(16) . ? 
N28 C34 1.4712(15) . ? 
N29 C36 1.3581(16) . ? 
N29 C37 1.3610(16) . ? 
C29 C30 1.4352(17) . ? 
N30 C36 1.3416(16) . ? 
N30 C38 1.3676(17) . ? 
C31 C32 1.3883(18) . ? 
C33 C34 1.5290(17) . ? 
C35 C36 1.4387(17) . ? 
C37 C38 1.3873(18) . ? 
  
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 N9 91.77(4) . . ? 
N3 Fe1 N6 91.38(4) . . ? 
N9 Fe1 N6 89.65(4) . . ? 
N3 Fe1 N5 87.22(4) . . ? 
N9 Fe1 N5 170.27(4) . . ? 
N6 Fe1 N5 80.70(4) . . ? 
N3 Fe1 N8 172.68(4) . . ? 
N9 Fe1 N8 80.97(4) . . ? 
N6 Fe1 N8 87.70(4) . . ? 
N5 Fe1 N8 99.78(4) . . ? 
N3 Fe1 N2 80.72(4) . . ? 
N9 Fe1 N2 88.65(4) . . ? 
N6 Fe1 N2 171.87(4) . . ? 
N5 Fe1 N2 100.72(4) . . ? 
N8 Fe1 N2 99.88(4) . . ? 
C1 N1 C13 117.47(10) . . ? 
C1 N1 C7 118.38(10) . . ? 
C13 N1 C7 118.42(10) . . ? 
N1 C1 C2 110.77(10) . . ? 
C3 N2 C2 119.53(11) . . ? 
C3 N2 Fe1 114.92(8) . . ? 
C2 N2 Fe1 125.54(8) . . ? 
N2 C2 C1 108.73(10) . . ? 
N29 Fe2 N23 91.99(4) . . ? 
N29 Fe2 N26 89.67(4) . . ? 
N23 Fe2 N26 91.73(4) . . ? 
N29 Fe2 N22 89.30(4) . . ? 
N23 Fe2 N22 80.97(4) . . ? 
N26 Fe2 N22 172.58(4) . . ? 
N29 Fe2 N28 81.10(4) . . ? 
N23 Fe2 N28 173.10(4) . . ? 
N26 Fe2 N28 88.15(4) . . ? 
N22 Fe2 N28 98.94(4) . . ? 
N29 Fe2 N25 170.55(4) . . ? 
N23 Fe2 N25 87.19(4) . . ? 
N26 Fe2 N25 80.95(4) . . ? 
N22 Fe2 N25 99.86(4) . . ? 
N28 Fe2 N25 99.60(4) . . ? 
C5 N3 C4 105.46(10) . . ? 
C5 N3 Fe1 139.73(9) . . ? 
C4 N3 Fe1 114.49(8) . . ? 
N2 C3 C4 114.87(11) . . ? 
C4 N4 C6 103.43(11) . . ? 
N4 C4 N3 113.62(11) . . ? 
N4 C4 C3 131.63(12) . . ? 
N3 C4 C3 114.75(11) . . ? 
C9 N5 C8 119.79(11) . . ? 
C9 N5 Fe1 115.31(8) . . ? 
C8 N5 Fe1 124.82(8) . . ? 
N3 C5 C6 106.80(11) . . ? 
C10 N6 C11 105.50(10) . . ? 
C10 N6 Fe1 114.43(8) . . ? 
C11 N6 Fe1 139.47(9) . . ? 
N4 C6 C5 110.70(11) . . ? 
C10 N7 C12 103.48(11) . . ? 
N1 C7 C8 111.52(10) . . ? 
C15 N8 C14 119.89(11) . . ? 
C15 N8 Fe1 114.86(9) . . ? 
C14 N8 Fe1 125.16(8) . . ? 
N5 C8 C7 109.15(10) . . ? 
C16 N9 C17 105.49(10) . . ? 
C16 N9 Fe1 114.11(8) . . ? 
C17 N9 Fe1 138.90(9) . . ? 
N5 C9 C10 114.52(11) . . ? 
C16 N10 C18 103.16(11) . . ? 
N7 C10 N6 113.75(11) . . ? 
N7 C10 C9 131.46(12) . . ? 
N6 C10 C9 114.74(11) . . ? 
N6 C11 C12 107.07(11) . . ? 
N7 C12 C11 110.19(11) . . ? 
N1 C13 C14 111.29(10) . . ? 
N8 C14 C13 109.05(10) . . ? 
N8 C15 C16 114.78(11) . . ? 
N10 C16 N9 113.96(11) . . ? 
N10 C16 C15 131.13(12) . . ? 
N9 C16 C15 114.77(11) . . ? 
N9 C17 C18 106.63(11) . . ? 
N10 C18 C17 110.75(11) . . ? 
C33 N21 C21 117.47(10) . . ? 
C33 N21 C27 119.26(10) . . ? 
C21 N21 C27 118.94(10) . . ? 
N21 C21 C22 110.91(10) . . ? 
C23 N22 C22 119.18(10) . . ? 
C23 N22 Fe2 114.94(8) . . ? 
C22 N22 Fe2 125.87(8) . . ? 
N22 C22 C21 108.75(10) . . ? 
C25 N23 C24 105.39(10) . . ? 
C25 N23 Fe2 140.18(9) . . ? 
C24 N23 Fe2 114.20(8) . . ? 
N22 C23 C24 114.93(11) . . ? 
C24 N24 C26 103.38(10) . . ? 
N24 C24 N23 113.74(11) . . ? 
N24 C24 C23 131.42(11) . . ? 
N23 C24 C23 114.83(11) . . ? 
C29 N25 C28 119.55(10) . . ? 
C29 N25 Fe2 114.91(8) . . ? 
C28 N25 Fe2 125.42(8) . . ? 
N23 C25 C26 106.85(11) . . ? 
C30 N26 C31 105.42(10) . . ? 
C30 N26 Fe2 113.90(8) . . ? 
C31 N26 Fe2 140.14(9) . . ? 
N24 C26 C25 110.63(11) . . ? 
C30 N27 C32 103.35(11) . . ? 
N21 C27 C28 111.75(10) . . ? 
C35 N28 C34 119.87(10) . . ? 
C35 N28 Fe2 114.80(9) . . ? 
C34 N28 Fe2 125.22(8) . . ? 
N25 C28 C27 109.55(10) . . ? 
C36 N29 C37 105.43(10) . . ? 
C36 N29 Fe2 114.08(8) . . ? 
C37 N29 Fe2 139.27(9) . . ? 
N25 C29 C30 114.77(11) . . ? 
C36 N30 C38 103.28(11) . . ? 
N27 C30 N26 113.85(11) . . ? 
N27 C30 C29 131.04(12) . . ? 
N26 C30 C29 115.09(11) . . ? 
N26 C31 C32 106.98(11) . . ? 
N27 C32 C31 110.41(11) . . ? 
N21 C33 C34 111.80(10) . . ? 
N28 C34 C33 109.50(10) . . ? 
N28 C35 C36 114.93(11) . . ? 
N30 C36 N29 113.86(11) . . ? 
N30 C36 C35 131.35(12) . . ? 
N29 C36 C35 114.66(11) . . ? 
N29 C37 C38 106.84(11) . . ? 
N30 C38 C37 110.57(11) . . ? 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              28.29 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.677 
_refine_diff_density_min   -0.260 
_refine_diff_density_rms    0.063 
  
#===END

  
data_wrs702m [FeH3(3)](ClO4)2
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             '[Fetren(2ImH)3](ClO4)2   [FeH3(3)](ClO4)2'
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C18 H26 Cl2 Fe N10 O9' 
_chemical_formula_weight          653.24 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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                    9.4848(4) 
_cell_length_b                    23.2354(9) 
_cell_length_c                    12.2048(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  111.1470(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2508.60(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9543
_cell_measurement_theta_min       2.35
_cell_measurement_theta_max       28.28
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.09 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.730 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1344 
_exptl_absorpt_coefficient_mu     0.886 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.9253
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    'SADABS'
  
_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   '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             25639 
_diffrn_reflns_av_R_equivalents   0.0405 
_diffrn_reflns_av_sigmaI/netI     0.0376 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.99 
_diffrn_reflns_theta_max          28.32 
_reflns_number_total              6242 
_reflns_number_gt                 4926 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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^)+(0.0653P)^2^+2.0015P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6242 
_refine_ls_number_parameters      489 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0603 
_refine_ls_R_factor_gt            0.0437 
_refine_ls_wR_factor_ref          0.1212 
_refine_ls_wR_factor_gt           0.1118 
_refine_ls_goodness_of_fit_ref    1.029 
_refine_ls_restrained_S_all       1.029 
_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 0.83112(4) 0.142979(14) 0.50040(3) 0.01831(10) Uani 1 1 d . . . 
N1 N 1.1734(2) 0.17244(9) 0.47563(19) 0.0228(4) Uani 1 1 d . . . 
C1 C 1.1005(3) 0.18610(12) 0.3541(2) 0.0246(5) Uani 1 1 d . . . 
H1A H 1.110(3) 0.1534(13) 0.306(3) 0.025(8) Uiso 1 1 d . . . 
H1B H 1.148(3) 0.2196(13) 0.332(3) 0.027(8) Uiso 1 1 d . . . 
O1W O 1.1647(4) -0.01480(13) 0.8730(3) 0.0664(8) Uani 1 1 d . . . 
H1W H 1.2516 0.0069 0.9387 0.080 Uiso 1 1 d R . . 
H2W H 1.1036 -0.0482 0.8874 0.080 Uiso 1 1 d R . . 
Cl1 Cl 0.1958(3) 0.07141(13) 0.1577(3) 0.0227(4) Uani 0.68 1 d P A 1 
O1 O 0.1693(3) 0.04934(9) 0.25745(19) 0.0398(5) Uani 1 1 d . . . 
Cl1A Cl 0.1545(9) 0.0777(4) 0.1461(8) 0.055(2) Uani 0.32 1 d P A 2 
O2 O 0.2993(3) 0.11752(9) 0.1876(2) 0.0385(5) Uani 1 1 d . . . 
Cl2 Cl 1.43955(7) 0.11462(3) 0.91345(5) 0.02643(15) Uani 1 1 d . . . 
N2 N 0.8457(2) 0.15617(9) 0.34506(19) 0.0210(4) Uani 1 1 d . . . 
C2 C 0.9327(3) 0.20143(11) 0.3159(2) 0.0235(5) Uani 1 1 d . . . 
H2A H 0.919(3) 0.2363(13) 0.349(3) 0.024(7) Uiso 1 1 d . . . 
H2B H 0.893(3) 0.2088(13) 0.230(3) 0.025(7) Uiso 1 1 d . . . 
O3 O 0.0556(5) 0.0939(2) 0.0755(4) 0.0363(10) Uani 0.68 1 d P A 1 
N3 N 0.6970(2) 0.08156(9) 0.4116(2) 0.0243(5) Uani 1 1 d . . . 
C3 C 0.7647(3) 0.12268(12) 0.2608(2) 0.0255(5) Uani 1 1 d . . . 
H3 H 0.754(3) 0.1258(12) 0.183(3) 0.020(7) Uiso 1 1 d . . . 
O3A O 0.0161(12) 0.1115(4) 0.0929(10) 0.039(2) Uani 0.32 1 d P A 2 
O4 O 0.2573(5) 0.02632(14) 0.1074(3) 0.0393(8) Uani 0.68 1 d P A 1 
N4 N 0.5922(3) 0.03582(12) 0.2435(3) 0.0365(6) Uani 1 1 d . . . 
H4 H 0.570(4) 0.0281(14) 0.183(3) 0.024(9) Uiso 1 1 d . . . 
C4 C 0.6836(3) 0.07974(11) 0.2991(3) 0.0275(6) Uani 1 1 d . . . 
O4A O 0.1623(10) 0.0336(3) 0.0583(6) 0.0321(15) Uani 0.32 1 d P A 2 
N5 N 1.0033(2) 0.08904(8) 0.5585(2) 0.0227(4) Uani 1 1 d . . . 
C5 C 0.6095(3) 0.03740(12) 0.4269(3) 0.0310(6) Uani 1 1 d . . . 
H5 H 0.603(4) 0.0312(14) 0.494(3) 0.034(9) Uiso 1 1 d . . . 
N6 N 0.8131(2) 0.12127(9) 0.6506(2) 0.0229(4) Uani 1 1 d . . . 
C6 C 0.5440(3) 0.00918(13) 0.3230(3) 0.0390(7) Uani 1 1 d . . . 
H6 H 0.476(4) -0.0214(16) 0.301(3) 0.043(10) Uiso 1 1 d . . . 
N7 N 0.9164(3) 0.07723(10) 0.8203(2) 0.0302(5) Uani 1 1 d . . . 
H7 H 0.981(4) 0.0578(14) 0.869(3) 0.030(8) Uiso 1 1 d . . . 
C7 C 1.2267(3) 0.11472(11) 0.5091(3) 0.0245(5) Uani 1 1 d . . . 
H7A H 1.287(3) 0.1020(13) 0.464(3) 0.026(8) Uiso 1 1 d . . . 
H7B H 1.277(4) 0.1130(14) 0.582(3) 0.028(8) Uiso 1 1 d . . . 
N8 N 0.9502(2) 0.21146(9) 0.57987(18) 0.0195(4) Uani 1 1 d . . . 
C8 C 1.1002(3) 0.07080(11) 0.4946(3) 0.0256(5) Uani 1 1 d . . . 
H8A H 1.142(3) 0.0344(13) 0.525(2) 0.018(7) Uiso 1 1 d . . . 
H8B H 1.037(4) 0.0680(14) 0.416(3) 0.031(8) Uiso 1 1 d . . . 
N9 N 0.6660(2) 0.19941(9) 0.46598(18) 0.0197(4) Uani 1 1 d . . . 
C9 C 1.0307(3) 0.06838(11) 0.6621(3) 0.0272(6) Uani 1 1 d . . . 
H9 H 1.099(4) 0.0423(14) 0.694(3) 0.033(8) Uiso 1 1 d . . . 
N10 N 0.5967(2) 0.28738(10) 0.4921(2) 0.0243(5) Uani 1 1 d . . . 
H10 H 0.604(4) 0.3189(16) 0.515(3) 0.039(10) Uiso 1 1 d . . . 
C10 C 0.9269(3) 0.08797(10) 0.7157(2) 0.0255(5) Uani 1 1 d . . . 
C11 C 0.7264(3) 0.13107(11) 0.7174(2) 0.0261(5) Uani 1 1 d . . . 
H11 H 0.647(4) 0.1507(13) 0.695(3) 0.026(8) Uiso 1 1 d . . . 
C12 C 0.7893(3) 0.10361(12) 0.8224(3) 0.0302(6) Uani 1 1 d . . . 
H12 H 0.760(4) 0.1011(15) 0.881(3) 0.035(9) Uiso 1 1 d . . . 
C13 C 1.2043(3) 0.21671(12) 0.5636(3) 0.0253(5) Uani 1 1 d . . . 
H13A H 1.188(3) 0.2504(13) 0.531(2) 0.017(7) Uiso 1 1 d . . . 
H13B H 1.310(4) 0.2169(13) 0.611(3) 0.025(7) Uiso 1 1 d . . . 
C14 C 1.1140(3) 0.21316(11) 0.6452(2) 0.0225(5) Uani 1 1 d . . . 
H14A H 1.139(4) 0.1796(14) 0.695(3) 0.033(8) Uiso 1 1 d . . . 
H14B H 1.145(3) 0.2448(13) 0.699(3) 0.026(8) Uiso 1 1 d . . . 
C15 C 0.8731(3) 0.25710(10) 0.5801(2) 0.0205(5) Uani 1 1 d . . . 
H15 H 0.911(3) 0.2886(13) 0.622(3) 0.025(7) Uiso 1 1 d . . . 
C16 C 0.7138(3) 0.25056(10) 0.5150(2) 0.0205(5) Uani 1 1 d . . . 
C17 C 0.5118(3) 0.20396(11) 0.4093(2) 0.0239(5) Uani 1 1 d . . . 
H17 H 0.454(3) 0.1731(13) 0.375(2) 0.021(7) Uiso 1 1 d . . . 
C18 C 0.4691(3) 0.25872(12) 0.4259(3) 0.0280(6) Uani 1 1 d . . . 
H18 H 0.376(4) 0.2753(14) 0.395(3) 0.031(8) Uiso 1 1 d . . . 
O21 O 1.2923(2) 0.12927(10) 0.9131(2) 0.0407(5) Uani 1 1 d . . . 
O22 O 1.4416(3) 0.12056(14) 0.7980(2) 0.0594(8) Uani 1 1 d . . . 
O23 O 1.5518(3) 0.15013(10) 0.9938(2) 0.0508(6) Uani 1 1 d . . . 
O24 O 1.4751(3) 0.05524(10) 0.9513(2) 0.0541(7) Uani 1 1 d . . . 
  
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 0.01442(17) 0.01370(17) 0.02601(19) 0.00043(13) 0.00634(13) -0.00061(12) 
N1 0.0192(10) 0.0182(10) 0.0295(11) -0.0026(8) 0.0069(9) 0.0024(8) 
C1 0.0204(12) 0.0233(12) 0.0318(14) -0.0003(10) 0.0115(11) 0.0002(10) 
O1W 0.0669(19) 0.0709(19) 0.0537(17) 0.0057(14) 0.0126(14) -0.0179(15) 
Cl1 0.0355(8) 0.0130(10) 0.0231(6) -0.0016(6) 0.0147(6) -0.0047(7) 
O1 0.0600(15) 0.0308(11) 0.0366(12) 0.0059(9) 0.0269(11) 0.0029(10) 
Cl1A 0.112(7) 0.0203(16) 0.048(4) 0.0028(18) 0.048(5) 0.017(3) 
O2 0.0393(12) 0.0299(11) 0.0486(13) -0.0012(9) 0.0188(10) -0.0015(9) 
Cl2 0.0269(3) 0.0265(3) 0.0232(3) -0.0036(2) 0.0058(2) 0.0053(2) 
N2 0.0146(9) 0.0182(10) 0.0287(11) 0.0000(8) 0.0061(8) 0.0021(7) 
C2 0.0224(13) 0.0205(12) 0.0292(13) 0.0032(10) 0.0111(10) 0.0020(9) 
O3 0.026(2) 0.035(3) 0.033(2) 0.017(2) -0.0076(17) -0.0049(17) 
N3 0.0184(10) 0.0163(10) 0.0379(13) -0.0017(9) 0.0095(9) -0.0006(8) 
C3 0.0204(12) 0.0250(13) 0.0291(14) -0.0022(10) 0.0064(10) 0.0015(10) 
O3A 0.044(6) 0.026(5) 0.046(5) -0.009(4) 0.015(4) 0.006(3) 
O4 0.065(2) 0.0232(16) 0.039(2) -0.0062(14) 0.0298(19) -0.0050(17) 
N4 0.0243(12) 0.0339(14) 0.0498(17) -0.0197(13) 0.0115(12) -0.0079(10) 
C4 0.0195(12) 0.0226(12) 0.0385(15) -0.0092(11) 0.0082(11) -0.0019(10) 
O4A 0.059(5) 0.013(3) 0.023(3) -0.001(2) 0.013(3) 0.011(3) 
N5 0.0182(10) 0.0136(9) 0.0349(12) -0.0009(8) 0.0080(9) -0.0001(8) 
C5 0.0234(13) 0.0206(12) 0.0512(19) -0.0022(12) 0.0160(13) -0.0024(10) 
N6 0.0218(10) 0.0156(9) 0.0305(11) 0.0016(8) 0.0084(9) -0.0029(8) 
C6 0.0241(14) 0.0252(14) 0.068(2) -0.0147(14) 0.0173(14) -0.0092(11) 
N7 0.0330(13) 0.0224(11) 0.0329(13) 0.0077(10) 0.0092(11) 0.0003(10) 
C7 0.0181(12) 0.0209(12) 0.0330(15) -0.0019(10) 0.0076(11) 0.0037(9) 
N8 0.0149(9) 0.0204(10) 0.0234(10) 0.0004(8) 0.0070(8) -0.0010(8) 
C8 0.0207(12) 0.0177(12) 0.0376(15) -0.0015(11) 0.0095(11) 0.0033(10) 
N9 0.0157(9) 0.0187(10) 0.0255(10) 0.0012(8) 0.0083(8) -0.0014(7) 
C9 0.0226(13) 0.0159(11) 0.0385(15) 0.0032(10) 0.0054(11) 0.0007(10) 
N10 0.0199(11) 0.0182(11) 0.0358(12) -0.0018(9) 0.0112(9) 0.0012(8) 
C10 0.0274(13) 0.0156(11) 0.0315(13) 0.0040(10) 0.0080(11) -0.0022(10) 
C11 0.0254(13) 0.0214(12) 0.0330(14) -0.0016(10) 0.0124(11) -0.0072(11) 
C12 0.0341(15) 0.0260(13) 0.0322(15) 0.0009(11) 0.0141(12) -0.0086(11) 
C13 0.0163(12) 0.0213(13) 0.0381(15) -0.0059(11) 0.0095(11) -0.0034(9) 
C14 0.0162(11) 0.0204(12) 0.0277(13) -0.0033(10) 0.0041(10) -0.0019(9) 
C15 0.0212(12) 0.0164(11) 0.0258(12) -0.0020(9) 0.0107(10) -0.0019(9) 
C16 0.0198(12) 0.0174(11) 0.0268(12) 0.0007(9) 0.0113(10) 0.0008(9) 
C17 0.0150(11) 0.0237(12) 0.0314(13) -0.0003(10) 0.0066(10) -0.0022(10) 
C18 0.0167(12) 0.0279(13) 0.0383(15) 0.0006(11) 0.0085(11) 0.0028(10) 
O21 0.0327(11) 0.0483(13) 0.0432(12) -0.0012(10) 0.0164(10) 0.0094(10) 
O22 0.0482(15) 0.100(2) 0.0320(12) 0.0062(13) 0.0165(11) 0.0238(15) 
O23 0.0455(14) 0.0426(13) 0.0508(15) -0.0117(11) 0.0009(11) -0.0054(11) 
O24 0.0578(16) 0.0294(12) 0.0642(17) -0.0025(11) 0.0090(13) 0.0115(11) 
  
_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 1.958(2) . ? 
Fe1 N6 1.967(2) . ? 
Fe1 N9 1.968(2) . ? 
Fe1 N2 1.974(2) . ? 
Fe1 N5 1.976(2) . ? 
Fe1 N8 1.989(2) . ? 
N1 C1 1.428(3) . ? 
N1 C13 1.439(3) . ? 
N1 C7 1.440(3) . ? 
C1 C2 1.531(4) . ? 
Cl1 O2 1.409(3) . ? 
Cl1 O1 1.424(4) . ? 
Cl1 O4 1.440(4) . ? 
Cl1 O3 1.444(4) . ? 
O1 Cl1A 1.471(10) . ? 
Cl1A O3A 1.465(11) . ? 
Cl1A O4A 1.504(11) . ? 
Cl1A O2 1.580(9) . ? 
Cl2 O23 1.422(2) . ? 
Cl2 O22 1.422(2) . ? 
Cl2 O21 1.436(2) . ? 
Cl2 O24 1.455(2) . ? 
N2 C3 1.297(3) . ? 
N2 C2 1.458(3) . ? 
N3 C4 1.334(4) . ? 
N3 C5 1.374(3) . ? 
C3 C4 1.437(4) . ? 
N4 C4 1.352(3) . ? 
N4 C6 1.361(5) . ? 
N5 C9 1.289(4) . ? 
N5 C8 1.466(3) . ? 
C5 C6 1.362(5) . ? 
N6 C10 1.333(3) . ? 
N6 C11 1.370(4) . ? 
N7 C10 1.339(4) . ? 
N7 C12 1.361(4) . ? 
C7 C8 1.536(4) . ? 
N8 C15 1.289(3) . ? 
N8 C14 1.469(3) . ? 
N9 C16 1.334(3) . ? 
N9 C17 1.378(3) . ? 
C9 C10 1.439(4) . ? 
N10 C16 1.349(3) . ? 
N10 C18 1.362(3) . ? 
C11 C12 1.361(4) . ? 
C13 C14 1.532(4) . ? 
C15 C16 1.439(3) . ? 
C17 C18 1.372(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 N6 94.09(9) . . ? 
N3 Fe1 N9 93.41(9) . . ? 
N6 Fe1 N9 92.27(9) . . ? 
N3 Fe1 N2 80.68(9) . . ? 
N6 Fe1 N2 173.99(8) . . ? 
N9 Fe1 N2 91.00(8) . . ? 
N3 Fe1 N5 91.38(9) . . ? 
N6 Fe1 N5 80.89(9) . . ? 
N9 Fe1 N5 171.92(9) . . ? 
N2 Fe1 N5 96.20(9) . . ? 
N3 Fe1 N8 173.67(9) . . ? 
N6 Fe1 N8 88.61(8) . . ? 
N9 Fe1 N8 80.75(8) . . ? 
N2 Fe1 N8 96.89(8) . . ? 
N5 Fe1 N8 94.70(8) . . ? 
C1 N1 C13 120.6(2) . . ? 
C1 N1 C7 119.4(2) . . ? 
C13 N1 C7 119.9(2) . . ? 
N1 C1 C2 115.4(2) . . ? 
O2 Cl1 O1 111.9(3) . . ? 
O2 Cl1 O4 108.2(2) . . ? 
O1 Cl1 O4 109.0(3) . . ? 
O2 Cl1 O3 106.6(3) . . ? 
O1 Cl1 O3 108.8(3) . . ? 
O4 Cl1 O3 112.4(4) . . ? 
Cl1 O1 Cl1A 15.5(3) . . ? 
O3A Cl1A O1 114.9(7) . . ? 
O3A Cl1A O4A 108.4(7) . . ? 
O1 Cl1A O4A 109.9(6) . . ? 
O3A Cl1A O2 111.4(7) . . ? 
O1 Cl1A O2 100.6(5) . . ? 
O4A Cl1A O2 111.6(6) . . ? 
Cl1 O2 Cl1A 13.7(3) . . ? 
O23 Cl2 O22 110.61(18) . . ? 
O23 Cl2 O21 110.49(15) . . ? 
O22 Cl2 O21 109.55(14) . . ? 
O23 Cl2 O24 107.54(15) . . ? 
O22 Cl2 O24 108.78(17) . . ? 
O21 Cl2 O24 109.84(16) . . ? 
C3 N2 C2 117.7(2) . . ? 
C3 N2 Fe1 116.22(18) . . ? 
C2 N2 Fe1 126.02(17) . . ? 
N2 C2 C1 112.1(2) . . ? 
C4 N3 C5 106.2(2) . . ? 
C4 N3 Fe1 113.25(17) . . ? 
C5 N3 Fe1 140.6(2) . . ? 
N2 C3 C4 113.1(2) . . ? 
C4 N4 C6 107.8(3) . . ? 
N3 C4 N4 110.2(3) . . ? 
N3 C4 C3 116.7(2) . . ? 
N4 C4 C3 133.1(3) . . ? 
C9 N5 C8 118.1(2) . . ? 
C9 N5 Fe1 115.85(19) . . ? 
C8 N5 Fe1 126.03(18) . . ? 
C6 C5 N3 109.2(3) . . ? 
C10 N6 C11 105.8(2) . . ? 
C10 N6 Fe1 112.36(18) . . ? 
C11 N6 Fe1 141.68(19) . . ? 
N4 C6 C5 106.7(3) . . ? 
C10 N7 C12 107.8(2) . . ? 
N1 C7 C8 114.0(2) . . ? 
C15 N8 C14 117.8(2) . . ? 
C15 N8 Fe1 115.86(17) . . ? 
C14 N8 Fe1 126.12(16) . . ? 
N5 C8 C7 111.1(2) . . ? 
C16 N9 C17 106.5(2) . . ? 
C16 N9 Fe1 112.47(16) . . ? 
C17 N9 Fe1 141.00(17) . . ? 
N5 C9 C10 113.6(2) . . ? 
C16 N10 C18 107.5(2) . . ? 
N6 C10 N7 110.7(2) . . ? 
N6 C10 C9 116.9(2) . . ? 
N7 C10 C9 132.3(3) . . ? 
C12 C11 N6 109.2(3) . . ? 
N7 C12 C11 106.5(3) . . ? 
N1 C13 C14 115.8(2) . . ? 
N8 C14 C13 112.2(2) . . ? 
N8 C15 C16 113.3(2) . . ? 
N9 C16 N10 110.6(2) . . ? 
N9 C16 C15 117.4(2) . . ? 
N10 C16 C15 132.0(2) . . ? 
C18 C17 N9 108.3(2) . . ? 
N10 C18 C17 107.1(2) . . ? 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              28.32 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.924 
_refine_diff_density_min   -0.706 
_refine_diff_density_rms    0.087 
  


#===END