data_sd:fetetpcl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C28 H28 Cl Fe N4' 
_chemical_formula_weight          511.84 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 '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' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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' 
 
_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                    10.1710(5) 
_cell_length_b                    11.309(3) 
_cell_length_c                    12.170(3) 
_cell_angle_alpha                 91.774(9) 
_cell_angle_beta                  113.170(14) 
_cell_angle_gamma                 112.149(9) 
_cell_volume                      1165.2(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     130(2) 
_cell_measurement_reflns_used     250 
_cell_measurement_theta_min       -20.5 
_cell_measurement_theta_max       20.5 
 
_exptl_crystal_description        needle 
_exptl_crystal_colour             'dark purple' 
_exptl_crystal_size_max           0.43 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.459 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              534 
_exptl_absorpt_coefficient_mu     0.787 
_exptl_absorpt_correction_type    refdelf 
_exptl_absorpt_correction_T_min   0.684
_exptl_absorpt_correction_T_max   1.000 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       130(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf-Nonuis FAST area-detector' 
_diffrn_measurement_method        'ellipsoid-mask fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             10744 
_diffrn_reflns_av_R_equivalents   0.0983 
_diffrn_reflns_av_sigmaI/netI     0.0740 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          2.31 
_diffrn_reflns_theta_max          28.65 
_reflns_number_total              5831 
_reflns_number_gt                 4545 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        Madnes 
_computing_cell_refinement        Madnes 
_computing_data_reduction         'Madnes (Messerschmitt & Pflugrath, 1987)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEPIII (Burnet, Johnson, 1996)' 
_computing_publication_material   SHELXL-97 
 
_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 w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+3.5988P] 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          5831 
_refine_ls_number_parameters      311 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1060 
_refine_ls_R_factor_gt            0.0844 
_refine_ls_wR_factor_ref          0.2254 
_refine_ls_wR_factor_gt           0.2073 
_refine_ls_goodness_of_fit_ref    1.055 
_refine_ls_restrained_S_all       1.055 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe Fe 0.40905(7) 0.28864(5) 0.32123(5) 0.02742(18) Uani 1 d . . . 
Cl Cl 0.51041(14) 0.19808(11) 0.22573(10) 0.0394(3) Uani 1 d . . . 
N(1) N 0.2017(4) 0.1327(3) 0.2915(3) 0.0267(7) Uani 1 d . . . 
N(2) N 0.2728(4) 0.3526(3) 0.1851(3) 0.0285(7) Uani 1 d . . . 
N(3) N 0.5733(4) 0.4789(3) 0.3883(3) 0.0277(7) Uani 1 d . . . 
N(4) N 0.5040(4) 0.2575(3) 0.4946(3) 0.0268(7) Uani 1 d . . . 
C(A1 C 0.1885(5) 0.0335(4) 0.3565(4) 0.0282(8) Uani 1 d . . . 
C(A2 C 0.0591(5) 0.0884(4) 0.1876(4) 0.0320(9) Uani 1 d . . . 
C(A3 C 0.1206(6) 0.2782(5) 0.0958(4) 0.0362(10) Uani 1 d . . . 
C(A4 C 0.3275(6) 0.4693(5) 0.1485(4) 0.0387(10) Uani 1 d . . . 
C(A5 C 0.5870(5) 0.5778(4) 0.3236(4) 0.0320(9) Uani 1 d . . . 
C(A6 C 0.7118(5) 0.5265(4) 0.4952(4) 0.0305(8) Uani 1 d . . . 
C(A7 C 0.6523(5) 0.3342(4) 0.5864(4) 0.0314(8) Uani 1 d . . . 
C(A8 C 0.4491(5) 0.1415(4) 0.5316(4) 0.0294(8) Uani 1 d . . . 
C(B1 C 0.0353(5) -0.0727(5) 0.2910(5) 0.0389(10) Uani 1 d . . . 
H(B1 H -0.0039 -0.1526 0.3154 0.047 Uiso 1 calc R . . 
C(B2 C -0.0425(5) -0.0390(5) 0.1892(5) 0.0394(10) Uani 1 d . . . 
H(B2 H -0.1470 -0.0907 0.1287 0.047 Uiso 1 calc R . . 
C(B3 C 0.0800(7) 0.3512(6) 0.0042(5) 0.0522(14) Uani 1 d . . . 
H(B3 H -0.0178 0.3228 -0.0666 0.063 Uiso 1 calc R . . 
C(B4 C 0.2045(8) 0.4669(6) 0.0359(5) 0.0546(15) Uani 1 d . . . 
H(B4 H 0.2104 0.5351 -0.0082 0.066 Uiso 1 calc R . . 
C(B5 C 0.7355(6) 0.6882(4) 0.3922(5) 0.0386(10) Uani 1 d . . . 
H(B5 H 0.7734 0.7685 0.3680 0.046 Uiso 1 calc R . . 
C(B6 C 0.8105(5) 0.6570(4) 0.4968(5) 0.0375(10) Uani 1 d . . . 
H(B6 H 0.9113 0.7117 0.5607 0.045 Uiso 1 calc R . . 
C(B7 C 0.6891(6) 0.2639(5) 0.6813(4) 0.0421(11) Uani 1 d . . . 
H(B7 H 0.7837 0.2951 0.7552 0.050 Uiso 1 calc R . . 
C(B8 C 0.5670(6) 0.1463(5) 0.6481(4) 0.0388(10) Uani 1 d . . . 
H(B8 H 0.5600 0.0789 0.6932 0.047 Uiso 1 calc R . . 
C(M1 C 0.3026(5) 0.0356(4) 0.4680(4) 0.0293(8) Uani 1 d . . . 
C(M2 C 0.0194(5) 0.1543(5) 0.0954(4) 0.0353(9) Uani 1 d . . . 
C(M3 C 0.4736(6) 0.5744(4) 0.2109(4) 0.0383(10) Uani 1 d . . . 
C(M4 C 0.7511(5) 0.4599(4) 0.5891(4) 0.0323(9) Uani 1 d . . . 
C11 C 0.2642(6) -0.0806(4) 0.5279(4) 0.0371(10) Uani 1 d . . . 
H11A H 0.1856 -0.1600 0.4635 0.045 Uiso 1 calc R . . 
H11B H 0.3611 -0.0939 0.5715 0.045 Uiso 1 calc R . . 
C21 C -0.1465(6) 0.0917(6) -0.0078(5) 0.0493(13) Uani 1 d . . . 
H21A H -0.1819 -0.0040 -0.0264 0.059 Uiso 1 calc R . . 
H21B H -0.1459 0.1247 -0.0821 0.059 Uiso 1 calc R . . 
C31 C 0.5093(9) 0.6915(5) 0.1510(5) 0.0617(17) Uani 1 d . . . 
H31A H 0.4121 0.7051 0.1106 0.074 Uiso 1 calc R . . 
H31B H 0.5895 0.7703 0.2155 0.074 Uiso 1 calc R . . 
C41 C 0.9127(5) 0.5273(5) 0.6983(4) 0.0437(11) Uani 1 d . . . 
H41A H 0.9051 0.4971 0.7719 0.052 Uiso 1 calc R . . 
H41B H 0.9440 0.6227 0.7126 0.052 Uiso 1 calc R . . 
C12 C 0.1997(6) -0.0638(5) 0.6170(5) 0.0408(10) Uani 1 d . . . 
H12A H 0.1741 -0.1423 0.6509 0.061 Uiso 1 calc R . . 
H12B H 0.1042 -0.0500 0.5746 0.061 Uiso 1 calc R . . 
H12C H 0.2792 0.0119 0.6834 0.061 Uiso 1 calc R . . 
C22 C -0.2637(7) 0.1220(7) 0.0263(6) 0.0598(16) Uani 1 d . . . 
H22A H -0.3700 0.0785 -0.0411 0.090 Uiso 1 calc R . . 
H22B H -0.2315 0.2166 0.0413 0.090 Uiso 1 calc R . . 
H22C H -0.2637 0.0902 0.1003 0.090 Uiso 1 calc R . . 
C32 C 0.5679(11) 0.6774(6) 0.0592(6) 0.085(3) Uani 1 d . . . 
H32A H 0.6661 0.6668 0.0989 0.128 Uiso 1 calc R . . 
H32B H 0.5877 0.7556 0.0242 0.128 Uiso 1 calc R . . 
H32C H 0.4884 0.6006 -0.0060 0.128 Uiso 1 calc R . . 
C42 C 1.0404(6) 0.5008(8) 0.6804(5) 0.0624(17) Uani 1 d . . . 
H42A H 1.1436 0.5546 0.7484 0.094 Uiso 1 calc R . . 
H42B H 1.0415 0.5224 0.6033 0.094 Uiso 1 calc R . . 
H42C H 1.0180 0.4083 0.6781 0.094 Uiso 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 
Fe 0.0276(3) 0.0270(3) 0.0222(3) 0.0061(2) 0.0061(2) 0.0111(2) 
Cl 0.0448(6) 0.0414(6) 0.0361(6) 0.0071(4) 0.0176(5) 0.0224(5) 
N(1) 0.0225(15) 0.0298(16) 0.0267(16) 0.0024(13) 0.0090(13) 0.0121(13) 
N(2) 0.0365(18) 0.0305(16) 0.0187(14) 0.0071(12) 0.0090(13) 0.0175(14) 
N(3) 0.0312(17) 0.0240(15) 0.0246(15) 0.0035(12) 0.0098(13) 0.0112(13) 
N(4) 0.0275(16) 0.0295(16) 0.0240(15) 0.0063(12) 0.0103(13) 0.0138(13) 
C(A1 0.0290(19) 0.0300(18) 0.032(2) 0.0066(15) 0.0186(16) 0.0137(15) 
C(A2 0.0268(19) 0.034(2) 0.032(2) -0.0020(16) 0.0103(16) 0.0130(16) 
C(A3 0.042(2) 0.044(2) 0.0225(19) 0.0056(17) 0.0055(17) 0.026(2) 
C(A4 0.056(3) 0.037(2) 0.025(2) 0.0122(17) 0.0149(19) 0.024(2) 
C(A5 0.045(2) 0.0250(18) 0.033(2) 0.0063(15) 0.0241(19) 0.0150(17) 
C(A6 0.0297(19) 0.0304(19) 0.031(2) 0.0015(15) 0.0137(16) 0.0120(16) 
C(A7 0.030(2) 0.041(2) 0.0221(18) 0.0049(16) 0.0078(15) 0.0174(17) 
C(A8 0.034(2) 0.035(2) 0.0277(19) 0.0130(16) 0.0154(16) 0.0207(17) 
C(B1 0.034(2) 0.033(2) 0.049(3) 0.0035(19) 0.024(2) 0.0081(18) 
C(B2 0.026(2) 0.039(2) 0.042(3) -0.0016(19) 0.0102(18) 0.0086(17) 
C(B3 0.060(3) 0.054(3) 0.029(2) 0.012(2) 0.001(2) 0.029(3) 
C(B4 0.074(4) 0.053(3) 0.034(3) 0.021(2) 0.012(3) 0.035(3) 
C(B5 0.042(2) 0.0260(19) 0.052(3) 0.0041(18) 0.029(2) 0.0099(18) 
C(B6 0.026(2) 0.033(2) 0.049(3) 0.0002(18) 0.0188(19) 0.0069(16) 
C(B7 0.039(2) 0.054(3) 0.026(2) 0.0099(19) 0.0052(18) 0.022(2) 
C(B8 0.044(2) 0.051(3) 0.028(2) 0.0178(19) 0.0135(19) 0.028(2) 
C(M1 0.036(2) 0.0308(19) 0.0309(19) 0.0096(15) 0.0190(17) 0.0191(16) 
C(M2 0.032(2) 0.042(2) 0.0241(19) -0.0030(16) 0.0027(16) 0.0193(18) 
C(M3 0.058(3) 0.029(2) 0.032(2) 0.0122(17) 0.022(2) 0.020(2) 
C(M4 0.0274(19) 0.039(2) 0.0275(19) 0.0011(16) 0.0090(16) 0.0149(17) 
C11 0.048(3) 0.034(2) 0.040(2) 0.0154(18) 0.025(2) 0.0206(19) 
C21 0.034(2) 0.064(3) 0.031(2) -0.005(2) -0.0019(19) 0.021(2) 
C31 0.094(5) 0.033(2) 0.043(3) 0.016(2) 0.027(3) 0.015(3) 
C41 0.027(2) 0.055(3) 0.032(2) -0.004(2) 0.0034(17) 0.012(2) 
C12 0.045(3) 0.033(2) 0.048(3) 0.0113(19) 0.029(2) 0.0122(19) 
C22 0.040(3) 0.078(4) 0.054(3) -0.004(3) 0.004(2) 0.036(3) 
C32 0.121(7) 0.045(3) 0.057(4) 0.006(3) 0.051(4) -0.009(4) 
C42 0.034(3) 0.104(5) 0.043(3) -0.002(3) 0.007(2) 0.034(3) 
 
_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 
Fe N(3) 2.048(3) . ? 
Fe N(4) 2.051(3) . ? 
Fe N(2) 2.052(3) . ? 
Fe N(1) 2.060(3) . ? 
Fe Cl 2.2644(13) . ? 
N(1) C(A2 1.386(5) . ? 
N(1) C(A1 1.389(5) . ? 
N(2) C(A3 1.387(6) . ? 
N(2) C(A4 1.389(5) . ? 
N(3) C(A6 1.382(5) . ? 
N(3) C(A5 1.383(5) . ? 
N(4) C(A7 1.379(5) . ? 
N(4) C(A8 1.385(5) . ? 
C(A1 C(M1 1.388(6) . ? 
C(A1 C(B1 1.434(6) . ? 
C(A2 C(M2 1.379(6) . ? 
C(A2 C(B2 1.428(6) . ? 
C(A3 C(M2 1.390(7) . ? 
C(A3 C(B3 1.431(6) . ? 
C(A4 C(M3 1.386(7) . ? 
C(A4 C(B4 1.438(7) . ? 
C(A5 C(M3 1.390(6) . ? 
C(A5 C(B5 1.435(6) . ? 
C(A6 C(M4 1.398(6) . ? 
C(A6 C(B6 1.433(6) . ? 
C(A7 C(M4 1.388(6) . ? 
C(A7 C(B7 1.431(6) . ? 
C(A8 C(M1 1.394(6) . ? 
C(A8 C(B8 1.435(6) . ? 
C(B1 C(B2 1.338(7) . ? 
C(B3 C(B4 1.341(9) . ? 
C(B5 C(B6 1.339(7) . ? 
C(B7 C(B8 1.342(7) . ? 
C(M1 C11 1.519(6) . ? 
C(M2 C21 1.518(6) . ? 
C(M3 C31 1.524(6) . ? 
C(M4 C41 1.523(6) . ? 
C11 C12 1.512(7) . ? 
C21 C22 1.548(8) . ? 
C31 C32 1.488(10) . ? 
C41 C42 1.529(8) . ? 
 
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 
N(3) Fe N(4) 87.45(14) . . ? 
N(3) Fe N(2) 87.49(14) . . ? 
N(4) Fe N(2) 155.21(14) . . ? 
N(3) Fe N(1) 154.47(14) . . ? 
N(4) Fe N(1) 87.54(14) . . ? 
N(2) Fe N(1) 86.66(14) . . ? 
N(3) Fe Cl 103.55(11) . . ? 
N(4) Fe Cl 101.75(10) . . ? 
N(2) Fe Cl 103.03(11) . . ? 
N(1) Fe Cl 101.98(10) . . ? 
C(A2 N(1) C(A1 105.9(3) . . ? 
C(A2 N(1) Fe 126.7(3) . . ? 
C(A1 N(1) Fe 125.5(3) . . ? 
C(A3 N(2) C(A4 106.3(3) . . ? 
C(A3 N(2) Fe 126.7(3) . . ? 
C(A4 N(2) Fe 125.5(3) . . ? 
C(A6 N(3) C(A5 105.6(3) . . ? 
C(A6 N(3) Fe 126.5(3) . . ? 
C(A5 N(3) Fe 126.3(3) . . ? 
C(A7 N(4) C(A8 106.3(3) . . ? 
C(A7 N(4) Fe 126.2(3) . . ? 
C(A8 N(4) Fe 125.7(3) . . ? 
C(M1 C(A1 N(1) 126.3(4) . . ? 
C(M1 C(A1 C(B1 124.7(4) . . ? 
N(1) C(A1 C(B1 109.1(4) . . ? 
C(M2 C(A2 N(1) 126.3(4) . . ? 
C(M2 C(A2 C(B2 124.4(4) . . ? 
N(1) C(A2 C(B2 109.3(4) . . ? 
N(2) C(A3 C(M2 126.3(4) . . ? 
N(2) C(A3 C(B3 109.2(4) . . ? 
C(M2 C(A3 C(B3 124.5(4) . . ? 
C(M3 C(A4 N(2) 126.6(4) . . ? 
C(M3 C(A4 C(B4 124.6(4) . . ? 
N(2) C(A4 C(B4 108.8(4) . . ? 
N(3) C(A5 C(M3 125.9(4) . . ? 
N(3) C(A5 C(B5 109.8(4) . . ? 
C(M3 C(A5 C(B5 124.2(4) . . ? 
N(3) C(A6 C(M4 126.1(4) . . ? 
N(3) C(A6 C(B6 109.5(4) . . ? 
C(M4 C(A6 C(B6 124.4(4) . . ? 
N(4) C(A7 C(M4 126.4(4) . . ? 
N(4) C(A7 C(B7 109.0(4) . . ? 
C(M4 C(A7 C(B7 124.6(4) . . ? 
N(4) C(A8 C(M1 126.4(4) . . ? 
N(4) C(A8 C(B8 109.3(4) . . ? 
C(M1 C(A8 C(B8 124.3(4) . . ? 
C(B2 C(B1 C(A1 107.7(4) . . ? 
C(B1 C(B2 C(A2 108.0(4) . . ? 
C(B4 C(B3 C(A3 107.9(4) . . ? 
C(B3 C(B4 C(A4 107.9(5) . . ? 
C(B6 C(B5 C(A5 107.2(4) . . ? 
C(B5 C(B6 C(A6 107.8(4) . . ? 
C(B8 C(B7 C(A7 108.3(4) . . ? 
C(B7 C(B8 C(A8 107.1(4) . . ? 
C(A1 C(M1 C(A8 123.6(4) . . ? 
C(A1 C(M1 C11 118.7(4) . . ? 
C(A8 C(M1 C11 117.6(4) . . ? 
C(A2 C(M2 C(A3 123.3(4) . . ? 
C(A2 C(M2 C21 118.2(5) . . ? 
C(A3 C(M2 C21 118.4(4) . . ? 
C(A4 C(M3 C(A5 123.6(4) . . ? 
C(A4 C(M3 C31 117.3(5) . . ? 
C(A5 C(M3 C31 119.1(5) . . ? 
C(A7 C(M4 C(A6 123.3(4) . . ? 
C(A7 C(M4 C41 118.4(4) . . ? 
C(A6 C(M4 C41 118.3(4) . . ? 
C12 C11 C(M1 112.9(4) . . ? 
C(M2 C21 C22 111.4(4) . . ? 
C32 C31 C(M3 113.9(6) . . ? 
C(M4 C41 C42 112.9(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.878 
_diffrn_reflns_theta_full              29.75 
_diffrn_measured_fraction_theta_full   0.878 
_refine_diff_density_max    
;
2.156    [  at  0.95 \%A from CL ]
;
_refine_diff_density_min  
;
 -1.094    [  at  0.72 \%A from FE ]
;
_refine_diff_density_rms    0.122 
#===END


 
data_sd:fetprcl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common            ? 
_chemical_formula_moiety         ?
_chemical_formula_sum 
 'C32 H36 Cl Fe N4' 
_chemical_formula_weight          567.95 
 
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' 
 '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                    13.040(2) 
_cell_length_b                    15.221(2) 
_cell_length_c                    14.6681(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  109.997(11) 
_cell_angle_gamma                 90.00 
_cell_volume                      2735.9(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     130(2) 
_cell_measurement_reflns_used     250 
_cell_measurement_theta_min       -20.5 
_cell_measurement_theta_max       20.5 
 
_exptl_crystal_description        Rhombohedron 
_exptl_crystal_colour             'Dark Purple' 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.33 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       'Not measured' 
_exptl_crystal_density_diffrn     1.379 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1196 
_exptl_absorpt_coefficient_mu     0.678 
_exptl_absorpt_correction_type    'None' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       130(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Rotating Anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf-nonius Fast Area-Detector' 
_diffrn_measurement_method        'Ellipsoid-Mask Fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'No measurable crystal decay' 
_diffrn_reflns_number             19425 
_diffrn_reflns_av_R_equivalents   0.0544 
_diffrn_reflns_av_sigmaI/netI     0.0352 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -8 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.25 
_diffrn_reflns_theta_max          28.94 
_reflns_number_total              7047 
_reflns_number_gt                 6174 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Madnes' 
_computing_cell_refinement        'Madnes' 
_computing_data_reduction         'Madnes(Messerschmitt & Pflugraph,1987)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Ortep III( Burnett, Johnson, 1996)' 
_computing_publication_material   'Shelxl-97' 
 
_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 w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+2.5823P] 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          7047 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0556 
_refine_ls_R_factor_gt            0.0477 
_refine_ls_wR_factor_ref          0.1235 
_refine_ls_wR_factor_gt           0.1176 
_refine_ls_goodness_of_fit_ref    1.052 
_refine_ls_restrained_S_all       1.052 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.444625(18) 0.163318(15) 0.614859(15) 0.00865(8) Uani 1 d . . . 
Cl1 Cl 0.45108(4) 0.30989(3) 0.61265(3) 0.01792(11) Uani 1 d . . . 
N1 N 0.30107(12) 0.13730(10) 0.63957(10) 0.0114(3) Uani 1 d . . . 
N2 N 0.36154(11) 0.13041(9) 0.47291(10) 0.0108(3) Uani 1 d . . . 
N3 N 0.58445(12) 0.12454(10) 0.59135(10) 0.0126(3) Uani 1 d . . . 
N4 N 0.52419(12) 0.13165(9) 0.75846(10) 0.0109(3) Uani 1 d . . . 
C(M1 C 0.17364(14) 0.15512(11) 0.47112(12) 0.0117(3) Uani 1 d . . . 
C(M2 C 0.51424(14) 0.09674(11) 0.41438(12) 0.0127(3) Uani 1 d . . . 
C(M3 C 0.71386(14) 0.14100(12) 0.75929(12) 0.0135(3) Uani 1 d . . . 
C(M4 C 0.36868(15) 0.11137(11) 0.81684(11) 0.0137(3) Uani 1 d . . . 
C(A1 C 0.28625(14) 0.12531(12) 0.72754(12) 0.0142(3) Uani 1 d . . . 
C(A2 C 0.19830(14) 0.14848(11) 0.57141(12) 0.0129(3) Uani 1 d . . . 
C(A3 C 0.25083(13) 0.14293(11) 0.42630(11) 0.0118(3) Uani 1 d . . . 
C(A4 C 0.40433(14) 0.11106(11) 0.40129(11) 0.0124(3) Uani 1 d . . . 
C(A5 C 0.59776(14) 0.10498(12) 0.50415(12) 0.0136(3) Uani 1 d . . . 
C(A6 C 0.68813(13) 0.13036(12) 0.65902(12) 0.0132(3) Uani 1 d . . . 
C(A7 C 0.63603(14) 0.13540(11) 0.80463(12) 0.0129(3) Uani 1 d . . . 
C(A8 C 0.47972(14) 0.11620(11) 0.83008(11) 0.0126(3) Uani 1 d . . . 
C(B1 C 0.17224(15) 0.13001(14) 0.71390(13) 0.0193(4) Uani 1 d . . . 
H(B1 H 0.1403 0.1233 0.7628 0.023 Uiso 1 calc R . . 
C(B2 C 0.11807(15) 0.14577(13) 0.61836(13) 0.0179(3) Uani 1 d . . . 
H(B2 H 0.0416 0.1535 0.5883 0.021 Uiso 1 calc R . . 
C(B3 C 0.22455(14) 0.13294(12) 0.32331(12) 0.0148(3) Uani 1 d . . . 
H(B3 H 0.1547 0.1402 0.2749 0.018 Uiso 1 calc R . . 
C(B4 C 0.31836(15) 0.11117(12) 0.30843(12) 0.0160(3) Uani 1 d . . . 
H(B4 H 0.3260 0.0983 0.2477 0.019 Uiso 1 calc R . . 
C(B5 C 0.71212(15) 0.09721(14) 0.51830(13) 0.0198(4) Uani 1 d . . . 
H(B5 H 0.7430 0.0821 0.4704 0.024 Uiso 1 calc R . . 
C(B6 C 0.76764(15) 0.11557(14) 0.61293(13) 0.0199(4) Uani 1 d . . . 
H(B6 H 0.8447 0.1182 0.6430 0.024 Uiso 1 calc R . . 
C(B7 C 0.66166(15) 0.12425(12) 0.90733(12) 0.0165(3) Uani 1 d . . . 
H(B7 H 0.7322 0.1265 0.9555 0.020 Uiso 1 calc R . . 
C(B8 C 0.56590(15) 0.10997(12) 0.92251(12) 0.0159(3) Uani 1 d . . . 
H(B8 H 0.5574 0.0981 0.9831 0.019 Uiso 1 calc R . . 
C(11 C 0.05579(13) 0.16796(12) 0.40807(13) 0.0141(3) Uani 1 d . . . 
H(11A H 0.0535 0.1996 0.3484 0.017 Uiso 1 calc R . . 
H(11B H 0.0197 0.2055 0.4432 0.017 Uiso 1 calc R . . 
C(12 C -0.00868(15) 0.08286(13) 0.37917(14) 0.0203(4) Uani 1 d . . . 
H(12A H -0.0020 0.0484 0.4382 0.024 Uiso 1 calc R . . 
H(12B H 0.0222 0.0474 0.3382 0.024 Uiso 1 calc R . . 
C(13 C -0.12877(16) 0.10140(15) 0.32360(16) 0.0262(4) Uani 1 d . . . 
H(13A H -0.1586 0.1386 0.3631 0.039 Uiso 1 calc R . . 
H(13B H -0.1691 0.0458 0.3092 0.039 Uiso 1 calc R . . 
H(13C H -0.1358 0.1317 0.2628 0.039 Uiso 1 calc R . . 
C(21 C 0.54426(15) 0.07472(12) 0.32610(12) 0.0145(3) Uani 1 d . . . 
H(21A H 0.4846 0.0396 0.2808 0.017 Uiso 1 calc R . . 
H(21B H 0.6107 0.0378 0.3467 0.017 Uiso 1 calc R . . 
C(22 C 0.56489(15) 0.15490(12) 0.27204(13) 0.0160(3) Uani 1 d . . . 
H(22A H 0.4997 0.1933 0.2528 0.019 Uiso 1 calc R . . 
H(22B H 0.6270 0.1889 0.3157 0.019 Uiso 1 calc R . . 
C(23 C 0.59004(16) 0.12751(14) 0.18184(13) 0.0199(4) Uani 1 d . . . 
H(23A H 0.6544 0.0893 0.2008 0.030 Uiso 1 calc R . . 
H(23B H 0.6045 0.1799 0.1493 0.030 Uiso 1 calc R . . 
H(23C H 0.5274 0.0958 0.1375 0.030 Uiso 1 calc R . . 
C(31 C 0.83294(14) 0.14810(13) 0.82131(13) 0.0171(3) Uani 1 d . . . 
H(31A H 0.8388 0.1804 0.8815 0.020 Uiso 1 calc R . . 
H(31B H 0.8714 0.1829 0.7859 0.020 Uiso 1 calc R . . 
C(32 C 0.88980(15) 0.05922(14) 0.84855(14) 0.0210(4) Uani 1 d . . . 
H(32A H 0.8554 0.0259 0.8884 0.025 Uiso 1 calc R . . 
H(32B H 0.8802 0.0251 0.7888 0.025 Uiso 1 calc R . . 
C(33 C 1.01076(15) 0.06983(16) 0.90482(14) 0.0246(4) Uani 1 d . . . 
H(33A H 1.0440 0.1066 0.8676 0.037 Uiso 1 calc R . . 
H(33B H 1.0458 0.0120 0.9158 0.037 Uiso 1 calc R . . 
H(33C H 1.0205 0.0978 0.9674 0.037 Uiso 1 calc R . . 
C(41 C 0.33527(16) 0.09100(13) 0.90427(12) 0.0171(3) Uani 1 d . . . 
H(41A H 0.3912 0.0523 0.9488 0.021 Uiso 1 calc R . . 
H(41B H 0.2657 0.0579 0.8819 0.021 Uiso 1 calc R . . 
C(42 C 0.32081(17) 0.17130(13) 0.96096(13) 0.0200(4) Uani 1 d . . . 
H(42A H 0.3902 0.2045 0.9845 0.024 Uiso 1 calc R . . 
H(42B H 0.2644 0.2102 0.9173 0.024 Uiso 1 calc R . . 
C(43 C 0.28739(17) 0.14550(15) 1.04700(14) 0.0236(4) Uani 1 d . . . 
H(43A H 0.2183 0.1131 1.0239 0.035 Uiso 1 calc R . . 
H(43B H 0.2782 0.1985 1.0813 0.035 Uiso 1 calc R . . 
H(43C H 0.3441 0.1083 1.0912 0.035 Uiso 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 0.01263(13) 0.00753(13) 0.00509(12) 0.00043(7) 0.00213(9) -0.00004(8) 
Cl1 0.0276(2) 0.0085(2) 0.0153(2) 0.00104(13) 0.00437(16) -0.00138(15) 
N1 0.0152(6) 0.0109(6) 0.0081(6) 0.0001(5) 0.0039(5) -0.0007(5) 
N2 0.0129(6) 0.0111(6) 0.0073(6) -0.0004(5) 0.0020(5) 0.0004(5) 
N3 0.0151(6) 0.0132(7) 0.0079(6) 0.0004(5) 0.0017(5) 0.0006(5) 
N4 0.0162(6) 0.0091(6) 0.0069(6) 0.0008(5) 0.0031(5) 0.0002(5) 
C(M1 0.0123(7) 0.0092(7) 0.0115(7) 0.0008(5) 0.0016(6) -0.0006(5) 
C(M2 0.0195(8) 0.0108(7) 0.0089(7) -0.0001(5) 0.0063(6) 0.0008(6) 
C(M3 0.0158(7) 0.0111(7) 0.0102(7) 0.0007(6) 0.0003(6) 0.0005(6) 
C(M4 0.0233(8) 0.0117(8) 0.0074(7) 0.0009(5) 0.0070(6) 0.0006(6) 
C(A1 0.0193(8) 0.0141(8) 0.0107(7) 0.0000(6) 0.0070(6) -0.0013(6) 
C(A2 0.0149(7) 0.0108(7) 0.0128(7) -0.0005(6) 0.0046(6) -0.0007(6) 
C(A3 0.0147(7) 0.0104(7) 0.0081(7) 0.0005(5) 0.0011(6) -0.0011(6) 
C(A4 0.0182(8) 0.0120(7) 0.0065(7) 0.0007(5) 0.0035(6) -0.0012(6) 
C(A5 0.0179(8) 0.0129(8) 0.0109(7) 0.0014(6) 0.0060(6) 0.0020(6) 
C(A6 0.0125(7) 0.0146(8) 0.0118(7) 0.0027(6) 0.0030(6) 0.0017(6) 
C(A7 0.0168(8) 0.0103(7) 0.0087(7) -0.0006(6) 0.0005(6) 0.0013(6) 
C(A8 0.0213(8) 0.0090(7) 0.0071(7) 0.0003(5) 0.0045(6) 0.0009(6) 
C(B1 0.0200(8) 0.0253(10) 0.0157(8) -0.0020(7) 0.0102(7) -0.0018(7) 
C(B2 0.0149(8) 0.0232(9) 0.0168(8) -0.0017(7) 0.0071(6) -0.0003(7) 
C(B3 0.0175(8) 0.0156(8) 0.0088(7) -0.0003(6) 0.0014(6) -0.0028(6) 
C(B4 0.0207(8) 0.0187(9) 0.0075(7) -0.0027(6) 0.0035(6) -0.0026(7) 
C(B5 0.0189(8) 0.0278(10) 0.0144(8) 0.0027(7) 0.0079(7) 0.0048(7) 
C(B6 0.0167(8) 0.0268(10) 0.0167(8) 0.0035(7) 0.0062(7) 0.0030(7) 
C(B7 0.0206(8) 0.0181(9) 0.0075(7) 0.0007(6) 0.0007(6) 0.0045(7) 
C(B8 0.0253(9) 0.0146(8) 0.0062(7) 0.0021(6) 0.0035(6) 0.0049(7) 
C(11 0.0123(7) 0.0141(8) 0.0141(7) 0.0018(6) 0.0022(6) 0.0005(6) 
C(12 0.0174(8) 0.0167(9) 0.0227(9) 0.0014(7) 0.0018(7) -0.0033(7) 
C(13 0.0165(8) 0.0285(11) 0.0298(10) 0.0026(8) 0.0029(8) -0.0058(8) 
C(21 0.0218(8) 0.0142(8) 0.0096(7) -0.0015(6) 0.0078(6) 0.0016(6) 
C(22 0.0221(8) 0.0152(8) 0.0127(8) -0.0007(6) 0.0088(6) -0.0015(6) 
C(23 0.0248(9) 0.0245(10) 0.0129(8) -0.0002(7) 0.0095(7) -0.0017(7) 
C(31 0.0141(8) 0.0192(9) 0.0141(8) 0.0000(6) 0.0000(6) -0.0013(6) 
C(32 0.0185(8) 0.0228(10) 0.0177(8) 0.0010(7) 0.0007(7) 0.0029(7) 
C(33 0.0151(8) 0.0358(12) 0.0220(9) 0.0023(8) 0.0052(7) 0.0051(8) 
C(41 0.0265(9) 0.0178(9) 0.0092(7) 0.0024(6) 0.0088(6) -0.0012(7) 
C(42 0.0275(9) 0.0215(9) 0.0138(8) 0.0009(7) 0.0105(7) 0.0024(7) 
C(43 0.0235(9) 0.0367(12) 0.0141(8) -0.0009(8) 0.0109(7) -0.0003(8) 
 
_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 N2 2.0536(14) . ? 
Fe1 N3 2.0548(15) . ? 
Fe1 N4 2.0618(14) . ? 
Fe1 N1 2.0632(15) . ? 
Fe1 Cl1 2.2332(6) . ? 
N1 C(A1 1.381(2) . ? 
N1 C(A2 1.381(2) . ? 
N2 C(A4 1.379(2) . ? 
N2 C(A3 1.383(2) . ? 
N3 C(A6 1.380(2) . ? 
N3 C(A5 1.381(2) . ? 
N4 C(A8 1.383(2) . ? 
N4 C(A7 1.383(2) . ? 
C(M1 C(A3 1.390(2) . ? 
C(M1 C(A2 1.398(2) . ? 
C(M1 C(11 1.511(2) . ? 
C(M2 C(A4 1.397(2) . ? 
C(M2 C(A5 1.398(2) . ? 
C(M2 C(21 1.513(2) . ? 
C(M3 C(A7 1.393(2) . ? 
C(M3 C(A6 1.402(2) . ? 
C(M3 C(31 1.511(2) . ? 
C(M4 C(A8 1.395(3) . ? 
C(M4 C(A1 1.398(2) . ? 
C(M4 C(41 1.521(2) . ? 
C(A1 C(B1 1.432(3) . ? 
C(A2 C(B2 1.436(2) . ? 
C(A3 C(B3 1.438(2) . ? 
C(A4 C(B4 1.438(2) . ? 
C(A5 C(B5 1.438(2) . ? 
C(A6 C(B6 1.436(2) . ? 
C(A7 C(B7 1.437(2) . ? 
C(A8 C(B8 1.438(2) . ? 
C(B1 C(B2 1.358(3) . ? 
C(B3 C(B4 1.355(3) . ? 
C(B5 C(B6 1.357(3) . ? 
C(B7 C(B8 1.359(3) . ? 
C(11 C(12 1.523(3) . ? 
C(12 C(13 1.524(3) . ? 
C(21 C(22 1.529(2) . ? 
C(22 C(23 1.526(2) . ? 
C(31 C(32 1.529(3) . ? 
C(32 C(33 1.518(3) . ? 
C(41 C(42 1.526(3) . ? 
C(42 C(43 1.521(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 
N2 Fe1 N3 87.16(6) . . ? 
N2 Fe1 N4 152.31(6) . . ? 
N3 Fe1 N4 86.50(6) . . ? 
N2 Fe1 N1 86.30(6) . . ? 
N3 Fe1 N1 152.24(6) . . ? 
N4 Fe1 N1 86.88(6) . . ? 
N2 Fe1 Cl1 103.79(4) . . ? 
N3 Fe1 Cl1 104.15(4) . . ? 
N4 Fe1 Cl1 103.89(4) . . ? 
N1 Fe1 Cl1 103.61(4) . . ? 
C(A1 N1 C(A2 106.35(14) . . ? 
C(A1 N1 Fe1 127.95(11) . . ? 
C(A2 N1 Fe1 124.28(11) . . ? 
C(A4 N2 C(A3 106.18(13) . . ? 
C(A4 N2 Fe1 127.86(11) . . ? 
C(A3 N2 Fe1 124.56(11) . . ? 
C(A6 N3 C(A5 106.12(14) . . ? 
C(A6 N3 Fe1 124.64(11) . . ? 
C(A5 N3 Fe1 128.12(11) . . ? 
C(A8 N4 C(A7 106.32(13) . . ? 
C(A8 N4 Fe1 128.36(11) . . ? 
C(A7 N4 Fe1 124.65(11) . . ? 
C(A3 C(M1 C(A2 123.01(15) . . ? 
C(A3 C(M1 C(11 118.50(15) . . ? 
C(A2 C(M1 C(11 118.24(16) . . ? 
C(A4 C(M2 C(A5 123.21(15) . . ? 
C(A4 C(M2 C(21 118.07(14) . . ? 
C(A5 C(M2 C(21 118.67(15) . . ? 
C(A7 C(M3 C(A6 122.80(15) . . ? 
C(A7 C(M3 C(31 118.90(15) . . ? 
C(A6 C(M3 C(31 117.90(16) . . ? 
C(A8 C(M4 C(A1 123.46(15) . . ? 
C(A8 C(M4 C(41 118.44(15) . . ? 
C(A1 C(M4 C(41 118.10(16) . . ? 
N1 C(A1 C(M4 125.97(16) . . ? 
N1 C(A1 C(B1 109.46(15) . . ? 
C(M4 C(A1 C(B1 124.57(16) . . ? 
N1 C(A2 C(M1 125.99(16) . . ? 
N1 C(A2 C(B2 109.57(15) . . ? 
C(M1 C(A2 C(B2 124.29(16) . . ? 
N2 C(A3 C(M1 125.93(15) . . ? 
N2 C(A3 C(B3 109.77(14) . . ? 
C(M1 C(A3 C(B3 124.04(15) . . ? 
N2 C(A4 C(M2 126.30(14) . . ? 
N2 C(A4 C(B4 109.50(15) . . ? 
C(M2 C(A4 C(B4 124.16(15) . . ? 
N3 C(A5 C(M2 125.98(16) . . ? 
N3 C(A5 C(B5 109.67(15) . . ? 
C(M2 C(A5 C(B5 124.32(16) . . ? 
N3 C(A6 C(M3 125.90(16) . . ? 
N3 C(A6 C(B6 109.81(15) . . ? 
(CM3 C(A6 C(B6 124.04(16) . . ? 
N4 C(A7 C(M3 125.95(15) . . ? 
N4 C(A7 C(B7 109.67(15) . . ? 
C(M3 C(A7 C(B7 124.14(16) . . ? 
N4 C(A8 C(M4 126.02(15) . . ? 
N4 C(A8 C(B8 109.38(15) . . ? 
C(M4 C(A8 CB8 124.54(15) . . ? 
C(B2 C(B1 C(A1 107.57(16) . . ? 
C(B1 C(B2 C(A2 107.02(16) . . ? 
C(B4 C(B3 C(A3 106.92(15) . . ? 
C(B3 C(B4 C(A4 107.58(15) . . ? 
C(B6 C(B5 C(A5 107.15(16) . . ? 
C(B5 C(B6 C(A6 107.17(16) . . ? 
C(B8 C(B7 C(A7 107.05(15) . . ? 
C(B7 C(B8 C(A8 107.50(15) . . ? 
C(M1 C(11 C(12 114.17(15) . . ? 
C(11 C(12 C(13 111.09(16) . . ? 
C(M2 C(21 C(22 114.21(15) . . ? 
C(23 C(22 C(21 111.09(15) . . ? 
C(M3 C(31 C(32 113.62(15) . . ? 
C(33 C(32 C(31 111.64(17) . . ? 
C(M4 C(41 C(42 114.88(15) . . ? 
C(43 C(42 C(41 111.67(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.857 
_diffrn_reflns_theta_full              29.94 
_diffrn_measured_fraction_theta_full   0.857 
_refine_diff_density_max    0.949 
_refine_diff_density_min   -0.936 
_refine_diff_density_rms    0.094 


#===END


data_sd:fethpcl2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C44.1 H60.2 Cl1.2 Fe N4' 
_chemical_formula_weight          744.75 
 
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' 
 '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            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.246(7) 
_cell_length_b                    12.834(4) 
_cell_length_c                    17.420(15) 
_cell_angle_alpha                 69.74(3) 
_cell_angle_beta                  87.52(4) 
_cell_angle_gamma                 84.89(3) 
_cell_volume                      2140(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     130(2) 
_cell_measurement_reflns_used     250 
_cell_measurement_theta_min       -20.5 
_cell_measurement_theta_max       20.5 
 
_exptl_crystal_description        'thin plate' 
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.77 
_exptl_crystal_size_mid           0.33 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.156 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              790 
_exptl_absorpt_coefficient_mu     0.460 
_exptl_absorpt_correction_type    refdelf 
_exptl_absorpt_correction_T_min   0.650 
_exptl_absorpt_correction_T_max   1.000 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       130(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf-Nonius FAST area-detector' 
_diffrn_measurement_method        'ellipsoid-mask fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'no measurable crystal decay' 
_diffrn_reflns_number             19908 
_diffrn_reflns_av_R_equivalents   0.0829 
_diffrn_reflns_av_sigmaI/netI     0.0888 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.34 
_diffrn_reflns_theta_max          28.76 
_reflns_number_total              10732 
_reflns_number_gt                 6108 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        MADNES 
_computing_cell_refinement        MADNES 
_computing_data_reduction         'MADNES (Messerschmitt & Pflugrath, 1987)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEPIII (Burnett, Johnson, 1996)' 
_computing_publication_material   SHELXL-97 
 
_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 w=1/[\s^2^(Fo^2^)+(0.1724P)^2^+3.4165P] 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          10732 
_refine_ls_number_parameters      540 
_refine_ls_number_restraints      115 
_refine_ls_R_factor_all           0.1647 
_refine_ls_R_factor_gt            0.1028 
_refine_ls_wR_factor_ref          0.3239 
_refine_ls_wR_factor_gt           0.2659 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       1.042 
_refine_ls_shift/su_max           0.030 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe Fe 0.34162(7) 0.32158(6) 0.46190(4) 0.0370(2) Uani 1 d . . . 
Cl Cl 0.18944(13) 0.20416(11) 0.52345(9) 0.0492(4) Uani 1 d . . . 
N1 N 0.4732(4) 0.2286(4) 0.4131(2) 0.0373(9) Uani 1 d . . . 
N2 N 0.2707(4) 0.3998(4) 0.3452(3) 0.0407(9) Uani 1 d . . . 
N3 N 0.2784(4) 0.4658(3) 0.4833(3) 0.0383(9) Uani 1 d . . . 
N4 N 0.4768(4) 0.2933(4) 0.5520(3) 0.0401(9) Uani 1 d . . . 
C(b1) C 0.6186(5) 0.0848(5) 0.4074(3) 0.0447(12) Uani 1 d . . . 
H(b1) H 0.6818 0.0227 0.4234 0.054 Uiso 1 calc R . . 
C(b2) C 0.5647(6) 0.1319(5) 0.3341(4) 0.0509(13) Uani 1 d . . . 
H(b2) H 0.5855 0.1105 0.2877 0.061 Uiso 1 calc R . . 
C(b3) C 0.2054(7) 0.4314(5) 0.2143(4) 0.0574(15) Uani 1 d . . . 
H(b3) H 0.2025 0.4264 0.1612 0.069 Uiso 1 calc R . . 
C(b4) C 0.1262(6) 0.4999(5) 0.2432(4) 0.0562(15) Uani 1 d . . . 
H(b4) H 0.0567 0.5509 0.2148 0.067 Uiso 1 calc R . . 
C(b5) C 0.1369(7) 0.6142(5) 0.4870(4) 0.0591(16) Uani 1 d . . . 
H(b5) H 0.0660 0.6702 0.4741 0.071 Uiso 1 calc R . . 
C(b6) C 0.2238(7) 0.5921(5) 0.5483(4) 0.0552(15) Uani 1 d . . . 
H(b6) H 0.2270 0.6321 0.5849 0.066 Uiso 1 calc R . . 
C(b7) C 0.5674(6) 0.2830(7) 0.6721(4) 0.0627(17) Uani 1 d . . . 
H(b7) H 0.5885 0.3017 0.7180 0.075 Uiso 1 calc R . . 
C(b8) C 0.6148(7) 0.1917(6) 0.6556(4) 0.0639(18) Uani 1 d . . . 
H(b8) H 0.6729 0.1330 0.6886 0.077 Uiso 1 calc R . . 
C(a1) C 0.5629(5) 0.1458(4) 0.4577(3) 0.0382(10) Uani 1 d . . . 
C(a2) C 0.4705(5) 0.2198(5) 0.3364(3) 0.0449(12) Uani 1 d . . . 
C(a3) C 0.2945(6) 0.3676(5) 0.2778(3) 0.0469(12) Uani 1 d . . . 
C(a4) C 0.1670(5) 0.4810(4) 0.3240(3) 0.0420(11) Uani 1 d . . . 
C(a5) C 0.1727(6) 0.5370(5) 0.4455(3) 0.0454(12) Uani 1 d . . . 
C(a6) C 0.3109(6) 0.4965(4) 0.5481(3) 0.0453(12) Uani 1 d . . . 
C(a7) C 0.4792(5) 0.3468(5) 0.6081(3) 0.0449(12) Uani 1 d . . . 
C(a8) C 0.5623(5) 0.1991(5) 0.5800(3) 0.0440(11) Uani 1 d . . . 
C(m1) C 0.6006(5) 0.1283(4) 0.5372(3) 0.0427(11) Uani 1 d . . . 
C(m2) C 0.3896(7) 0.2854(6) 0.2718(4) 0.0567(15) Uani 1 d . . . 
C(m3) C 0.1147(5) 0.5410(5) 0.3733(4) 0.0474(12) Uani 1 d . . . 
C(m4) C 0.4059(5) 0.4444(4) 0.6064(3) 0.0411(11) Uani 1 d . . . 
C1 C 0.6999(5) 0.0296(4) 0.5779(3) 0.0440(11) Uani 1 d D . . 
H1A H 0.6938 -0.0286 0.5532 0.053 Uiso 1 calc R . . 
H1C H 0.6778 -0.0029 0.6369 0.053 Uiso 1 calc R . . 
C2 C 0.8415(5) 0.0648(5) 0.5681(3) 0.0479(12) Uani 1 d D . . 
H2A H 0.8615 0.0997 0.5091 0.057 Uiso 1 calc R . . 
H2C H 0.8471 0.1219 0.5939 0.057 Uiso 1 calc R . . 
C3 C 0.9443(5) -0.0298(5) 0.6052(4) 0.0565(15) Uani 1 d D . . 
H3A H 0.9527 -0.0764 0.5704 0.083 Uiso 1 calc R . .
H3C H 1.0280 0.0023 0.6039 0.083 Uiso 1 calc R . . 
C4 C 0.9195(7) -0.1043(6) 0.6915(4) 0.050(2) Uani 0.765(11) d PD . . 
H4A H 0.8440 -0.1478 0.6922 0.060 Uiso 0.765(11) calc PR . . 
H4C H 0.8956 -0.0576 0.7256 0.060 Uiso 0.765(11) calc PR . . 
C5 C 1.0367(9) -0.1844(7) 0.7289(5) 0.060(2) Uani 0.765(11) d PD . . 
H5A H 1.1111 -0.1405 0.7296 0.072 Uiso 0.765(11) calc PR . . 
H5C H 1.0148 -0.2277 0.7864 0.072 Uiso 0.765(11) calc PR . . 
C6 C 1.0799(10) -0.2642(7) 0.6854(6) 0.064(3) Uani 0.765(11) d PD . . 
H6A H 1.1563 -0.3119 0.7128 0.097 Uiso 0.765(11) calc PR . . 
H6C H 1.1033 -0.2224 0.6286 0.097 Uiso 0.765(11) calc PR . . 
H6D H 1.0084 -0.3105 0.6863 0.097 Uiso 0.765(11) calc PR . . 
C41 C 0.948(2) -0.1527(12) 0.6325(14) 0.054(7) Uiso 0.235(11) d PD . . 
H41A H 0.9373 -0.1742 0.5839 0.065 Uiso 0.235(11) calc PR . . 
H41B H 0.8712 -0.1767 0.6691 0.065 Uiso 0.235(11) calc PR . . 
C51 C 1.070(2) -0.2169(17) 0.6770(13) 0.048(7) Uiso 0.235(11) d PD . . 
H51A H 1.0726 -0.2943 0.6770 0.058 Uiso 0.235(11) calc PR . . 
H51B H 1.1476 -0.1828 0.6462 0.058 Uiso 0.235(11) calc PR . . 
C61 C 1.078(3) -0.221(3) 0.7641(14) 0.070(9) Uiso 0.235(11) d PD . . 
H61A H 1.1594 -0.2638 0.7884 0.105 Uiso 0.235(11) calc PR . . 
H61B H 1.0029 -0.2562 0.7958 0.105 Uiso 0.235(11) calc PR . . 
H61C H 1.0784 -0.1447 0.7649 0.105 Uiso 0.235(11) calc PR . . 
C13 C 0.0007(7) 0.6288(5) 0.3402(4) 0.0617(16) Uani 1 d D . . 
H13A H -0.0583 0.6008 0.3095 0.074 Uiso 1 calc R . . 
H13B H -0.0500 0.6397 0.3869 0.074 Uiso 1 calc R . . 
C14 C 0.0436(9) 0.7394(5) 0.2850(5) 0.086(3) Uani 1 d D . . 
H14A H 0.1251 0.7515 0.3083 0.103 Uiso 1 calc R . . 
H14B H 0.0682 0.7310 0.2318 0.103 Uiso 1 calc R . . 
C15 C -0.0418(9) 0.8434(7) 0.2670(7) 0.108(3) Uani 1 d D . . 
H15A H -0.0576 0.8599 0.3182 0.129 Uiso 1 calc R . . 
H15B H 0.0047 0.9051 0.2282 0.129 Uiso 1 calc R . . 
C16 C -0.1654(9) 0.8406(12) 0.2331(8) 0.146(6) Uani 1 d D . . 
H16A H -0.2113 0.7794 0.2729 0.175 Uiso 1 calc R . . 
H16B H -0.1481 0.8208 0.1833 0.175 Uiso 1 calc R . . 
C17 C -0.2610(10) 0.9476(10) 0.2098(9) 0.127(4) Uani 1 d D . . 
H17A H -0.2921 0.9623 0.2599 0.152 Uiso 1 calc R . . 
H17B H -0.2148 1.0122 0.1748 0.152 Uiso 1 calc R . . 
C18 C -0.3741(13) 0.9332(12) 0.1655(12) 0.191(8) Uani 1 d D . . 
H18D H -0.4497 0.9817 0.1725 0.286 Uiso 1 calc R . . 
H18E H -0.3958 0.8554 0.1875 0.286 Uiso 1 calc R . . 
H18F H -0.3519 0.9530 0.1072 0.286 Uiso 1 calc R . . 
C19 C 0.4234(6) 0.4916(5) 0.6738(3) 0.0504(13) Uani 1 d D . . 
H19A H 0.5150 0.4735 0.6928 0.061 Uiso 1 calc R . . 
H19B H 0.4081 0.5738 0.6510 0.061 Uiso 1 calc R . . 
C20 C 0.3322(6) 0.4476(6) 0.7463(3) 0.0527(14) Uani 1 d D . . 
H20A H 0.3500 0.3658 0.7708 0.063 Uiso 1 calc R . . 
H20B H 0.2405 0.4630 0.7272 0.063 Uiso 1 calc R . . 
C21 C 0.3475(6) 0.4997(6) 0.8115(3) 0.0576(15) Uani 1 d D . . 
H21A H 0.4363 0.4777 0.8349 0.069 Uiso 1 calc R . . 
H21B H 0.3386 0.5818 0.7859 0.069 Uiso 1 calc R . . 
C22 C 0.2461(9) 0.4637(9) 0.8796(5) 0.097(3) Uani 1 d D . . 
H22A H 0.1579 0.4850 0.8554 0.117 Uiso 1 calc R . . 
H22B H 0.2556 0.3814 0.9044 0.117 Uiso 1 calc R . . 
C23 C 0.2542(13) 0.5117(13) 0.9461(6) 0.140(5) Uani 1 d D . . 
H23A H 0.1900 0.4751 0.9892 0.168 Uiso 1  calc R . .  
H23B H 0.3408 0.4938 0.9679 0.168 Uiso 1  calc R . .
C24 C 0.223(3) 0.6318(15) 0.9235(13) 0.193(18) Uani 0.634(19) d PD . . 
H24A H 0.2331 0.6540 0.9713 0.290 Uiso 0.634(19) calc PR . . 
H24B H 0.1329 0.6509 0.9043 0.290 Uiso 0.634(19) calc PR . . 
H24C H 0.2832 0.6710 0.8798 0.290 Uiso 0.634(19) calc PR . . 
C240 C 0.1246(18) 0.520(2) 0.9896(12) 0.083(8) Uani 0.366(19) d PD . . 
H24D H 0.0980 0.4444 1.0193 0.124 Uiso 0.366(19) calc PR . . 
H24E H 0.0579 0.5609 0.9493 0.124 Uiso 0.366(19) calc PR . . 
H24F H 0.1339 0.5585 1.0283 0.124 Uiso 0.366(19) calc PR . . 
C80 C 0.4205(14) 0.2799(11) 0.1871(7) 0.046(3) Uani 0.50 d PD . . 
H80A H 0.3989 0.3539 0.1451 0.055 Uiso 0.50 calc PR . . 
H80B H 0.5152 0.2596 0.1823 0.055 Uiso 0.50 calc PR . . 
C81 C 0.3420(12) 0.1942(13) 0.1723(8) 0.060(3) Uani 0.50 d PD . . 
H81A H 0.3715 0.1193 0.2105 0.071 Uiso 0.50 calc PR . . 
H81B H 0.2484 0.2093 0.1846 0.071 Uiso 0.50 calc PR . . 
C82 C 0.3546(16) 0.1935(15) 0.0861(9) 0.085(5) Uani 0.50 d PD . . 
H82A H 0.3129 0.2646 0.0489 0.102 Uiso 0.50 calc PR . . 
H82B H 0.4488 0.1905 0.0711 0.102 Uiso 0.50 calc PR . . 
C83 C 0.2954(17) 0.0999(16) 0.0718(11) 0.103(6) Uani 0.50 d PD . . 
H83A H 0.3257 0.0993 0.0172 0.123 Uiso 0.50 calc PR . . 
H83B H 0.3326 0.0297 0.1125 0.123 Uiso 0.50 calc PR . . 
C84 C 0.153(2) 0.096(3) 0.0751(13) 0.132(11) Uani 0.50 d PD . . 
H84A H 0.1362 0.0273 0.0652 0.159 Uiso 0.50 calc PR . . 
H84B H 0.1271 0.0839 0.1329 0.159 Uiso 0.50 calc PR . . 
C85 C 0.063(2) 0.175(2) 0.0305(14) 0.124(9) Uani 0.50 d PD . . 
H85A H -0.0245 0.1488 0.0448 0.186 Uiso 0.50 calc PR . . 
H85B H 0.0809 0.1884 -0.0278 0.186 Uiso 0.50 calc PR . . 
H85C H 0.0689 0.2438 0.0418 0.186 Uiso 0.50 calc PR . . 
C90 C 0.3734(17) 0.2379(14) 0.2009(9) 0.062(4) Uani 0.50 d PD . . 
H90A H 0.3840 0.1554 0.2223 0.074 Uiso 0.50 calc PR . . 
H90B H 0.2854 0.2616 0.1766 0.074 Uiso 0.50 calc PR . . 
C91 C 0.4804(15) 0.2847(12) 0.1362(7) 0.066(3) Uani 0.50 d PD . . 
H91A H 0.4685 0.3671 0.1150 0.080 Uiso 0.50 calc PR . . 
H91B H 0.5678 0.2624 0.1616 0.080 Uiso 0.50 calc PR . . 
C92 C 0.4725(15) 0.2399(14) 0.0652(7) 0.070(4) Uani 0.50 d PD . . 
H92A H 0.4742 0.1576 0.0879 0.084 Uiso 0.50 calc PR . . 
H92B H 0.3881 0.2685 0.0371 0.084 Uiso 0.50 calc PR . . 
C93 C 0.5840(15) 0.2731(15) 0.0032(8) 0.081(5) Uani 0.50 d PD . . 
H93A H 0.6690 0.2531 0.0317 0.097 Uiso 0.50 calc PR . . 
H93B H 0.5756 0.3547 -0.0257 0.097 Uiso 0.50 calc PR . . 
C94 C 0.5799(16) 0.2119(14) -0.0598(9) 0.075(4) Uani 0.50 d PD . . 
H94A H 0.5733 0.1314 -0.0302 0.090 Uiso 0.50 calc PR . . 
H94B H 0.5010 0.2409 -0.0940 0.090 Uiso 0.50 calc PR . . 
C95 C 0.6990(19) 0.228(3) -0.1136(12) 0.142(12) Uani 0.50 d PD . . 
H95A H 0.6932 0.1888 -0.1526 0.213 Uiso 0.50 calc PR . . 
H95B H 0.7771 0.1977 -0.0801 0.213 Uiso 0.50 calc PR . . 
H95C H 0.7051 0.3075 -0.1436 0.213 Uiso 0.50 calc PR . . 
Cl1 Cl 0.608(3) 0.296(2) -0.0990(16) 0.153(8) Uiso 0.10 d PD . . 
Cl2 Cl 0.746(4) 0.080(3) -0.073(3) 0.27(2) Uiso 0.10 d PD . . 
C100 C 0.741(4) 0.207(3) -0.054(3) 0.044(11) Uiso 0.10 d PD . . 
 
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 
Fe 0.0371(4) 0.0322(4) 0.0419(4) -0.0132(3) 0.0050(3) -0.0048(3) 
Cl 0.0433(7) 0.0357(6) 0.0673(9) -0.0167(6) 0.0150(6) -0.0081(5) 
N1 0.038(2) 0.040(2) 0.036(2) -0.0157(17) 0.0042(16) -0.0050(17) 
N2 0.036(2) 0.038(2) 0.050(2) -0.0183(19) 0.0009(18) -0.0031(17) 
N3 0.042(2) 0.033(2) 0.041(2) -0.0142(17) 0.0031(17) -0.0077(17) 
N4 0.040(2) 0.039(2) 0.042(2) -0.0147(18) 0.0063(17) -0.0053(18) 
C(b1) 0.043(3) 0.041(3) 0.054(3) -0.021(2) 0.003(2) -0.001(2) 
C(b2) 0.055(3) 0.053(3) 0.053(3) -0.030(3) 0.006(3) 0.000(3) 
C(b3) 0.067(4) 0.055(4) 0.053(3) -0.022(3) -0.014(3) -0.001(3) 
C(b4) 0.059(4) 0.046(3) 0.067(4) -0.022(3) -0.018(3) -0.001(3) 
C(b5) 0.077(4) 0.042(3) 0.054(3) -0.016(3) 0.004(3) 0.014(3) 
C(b6) 0.079(4) 0.038(3) 0.050(3) -0.018(2) 0.005(3) 0.006(3) 
C(b7) 0.057(4) 0.087(5) 0.057(4) -0.042(4) -0.010(3) 0.002(3) 
C(b8) 0.062(4) 0.081(5) 0.047(3) -0.027(3) -0.008(3) 0.022(3) 
C(a1) 0.040(2) 0.031(2) 0.040(2) -0.0087(19) 0.004(2) -0.0025(19) 
C(a2) 0.048(3) 0.045(3) 0.046(3) -0.021(2) 0.005(2) -0.002(2) 
C(a3) 0.052(3) 0.043(3) 0.047(3) -0.017(2) -0.008(2) 0.003(2) 
C(a4) 0.040(3) 0.037(3) 0.050(3) -0.015(2) -0.010(2) -0.005(2) 
C(a5) 0.048(3) 0.041(3) 0.045(3) -0.015(2) 0.004(2) 0.000(2) 
C(a6) 0.056(3) 0.035(2) 0.049(3) -0.019(2) 0.014(2) -0.013(2) 
C(a7) 0.040(3) 0.053(3) 0.042(3) -0.016(2) 0.003(2) -0.006(2) 
C(a8) 0.041(3) 0.051(3) 0.040(3) -0.018(2) -0.003(2) 0.003(2) 
C(m1) 0.042(3) 0.039(3) 0.044(3) -0.010(2) 0.005(2) -0.004(2) 
C(m2) 0.064(4) 0.063(4) 0.045(3) -0.023(3) -0.003(3) 0.007(3) 
C(m3) 0.043(3) 0.038(3) 0.061(3) -0.016(2) 0.000(2) -0.002(2) 
C(m4) 0.038(2) 0.041(3) 0.048(3) -0.019(2) 0.004(2) -0.015(2) 
C1 0.041(3) 0.040(3) 0.048(3) -0.012(2) 0.003(2) 0.002(2) 
C2 0.047(3) 0.043(3) 0.053(3) -0.015(2) 0.005(2) -0.004(2) 
C3 0.043(3) 0.048(3) 0.068(4) -0.008(3) 0.003(3) 0.003(2) 
C4 0.054(4) 0.052(4) 0.043(4) -0.014(3) -0.002(3) 0.004(3) 
C5 0.062(5) 0.065(5) 0.046(5) -0.012(4) -0.008(4) 0.009(4) 
C6 0.076(6) 0.042(5) 0.063(5) -0.004(4) 0.001(4) 0.009(4) 
C13 0.060(4) 0.057(4) 0.066(4) -0.022(3) -0.008(3) 0.016(3) 
C14 0.135(8) 0.048(4) 0.070(5) -0.021(3) -0.041(5) 0.034(4) 
C15 0.117(8) 0.080(6) 0.115(8) -0.024(6) 0.011(6) 0.007(6) 
C16 0.076(7) 0.250(19) 0.124(9) -0.080(11) -0.012(6) -0.009(9) 
C17 0.092(7) 0.126(10) 0.187(13) -0.090(9) -0.036(8) 0.032(7) 
C18 0.123(11) 0.110(10) 0.30(2) -0.007(12) -0.091(13) -0.002(8) 
C19 0.058(3) 0.050(3) 0.052(3) -0.026(3) 0.015(3) -0.023(3) 
C20 0.055(3) 0.061(4) 0.048(3) -0.025(3) 0.010(3) -0.016(3) 
C21 0.060(4) 0.074(4) 0.045(3) -0.029(3) 0.003(3) -0.005(3) 
C22 0.091(6) 0.155(10) 0.067(5) -0.061(6) 0.029(4) -0.041(6) 
C23 0.146(11) 0.217(16) 0.103(8) -0.111(10) 0.042(8) -0.041(11) 
C24 0.16(2) 0.30(4) 0.14(2) -0.13(3) -0.035(18) 0.09(3) 
C240 0.094(17) 0.109(19) 0.050(11) -0.034(12) 0.013(10) -0.014(14) 
C80 0.060(8) 0.041(7) 0.030(6) -0.008(5) 0.006(5) 0.005(6) 
C81 0.050(7) 0.078(9) 0.069(8) -0.048(8) -0.001(6) -0.008(6) 
C82 0.094(12) 0.104(13) 0.084(11) -0.067(10) -0.022(9) 0.009(10) 
C83 0.122(17) 0.117(17) 0.086(12) -0.056(12) -0.017(11) -0.004(13) 
C84 0.16(2) 0.20(3) 0.088(14) -0.094(18) 0.051(14) -0.12(2) 
C85 0.13(2) 0.12(2) 0.102(17) -0.031(14) 0.042(15) 0.010(15) 
C90 0.069(10) 0.054(9) 0.053(9) -0.008(8) 0.011(7) -0.008(7) 
C91 0.080(10) 0.062(8) 0.055(8) -0.017(6) 0.007(7) -0.012(7) 
C92 0.099(11) 0.080(10) 0.046(7) -0.036(7) 0.004(7) -0.032(8) 
C93 0.090(11) 0.112(14) 0.049(8) -0.036(8) -0.003(7) -0.015(10) 
C94 0.101(12) 0.070(10) 0.064(9) -0.029(8) 0.003(8) -0.028(9) 
C95 0.089(14) 0.29(4) 0.090(14) -0.12(2) 0.018(11) -0.022(18) 
 
_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 
Fe N4 2.054(5) . ? 
Fe N3 2.056(4) . ? 
Fe N2 2.063(5) . ? 
Fe N1 2.068(4) . ? 
Fe Cl 2.2375(18) . ? 
N1 C(a1) 1.376(7) . ? 
N1 C(a2) 1.381(6) . ? 
N2 C(a3) 1.379(7) . ? 
N2 C(a4) 1.386(7) . ? 
N3 C(a6) 1.380(7) . ? 
N3 C(a5) 1.382(7) . ? 
N4 C(a7) 1.376(7) . ? 
N4 C(a8) 1.382(7) . ? 
C(b1) C(b2) 1.330(8) . ? 
C(b1) C(a1) 1.434(7) . ? 
C(b2) C(a2) 1.429(8) . ? 
C(b3) C(b4) 1.353(9) . ? 
C(b3) C(a3) 1.434(8) . ? 
C(b4) C(a4) 1.418(8) . ? 
C(b5) C(b6) 1.357(9) . ? 
C(b5) C(a5) 1.431(8) . ? 
C(b6) C(a6) 1.453(8) . ? 
C(b7) C(b8) 1.346(9) . ? 
C(b7) C(a7) 1.433(9) . ? 
C(b8) C(a8) 1.412(8) . ? 
C(a1) C(m1) 1.391(8) . ? 
C(a2) C(m2) 1.401(9) . ? 
C(a3) C(m2) 1.399(8) . ? 
C(a4) C(m3) 1.401(8) . ? 
C(a5) C(m3) 1.397(8) . ? 
C(a6) C(m4) 1.388(8) . ? 
C(a7) C(m4) 1.394(8) . ? 
C(a8) C(m1) 1.385(7) . ? 
C(m1) C1 1.534(7) . ? 
C(m2) C80 1.521(12) . ? 
C(m2) C90 1.576(17) . ? 
C(m3) C13 1.530(8) . ? 
C(m4) C19 1.519(7) . ? 
C1 C2 1.543(7) . ? 
C2 C3 1.512(7) . ? 
C3 C41 1.479(14) . ? 
C3 C4 1.502(8) . ? 
C4 C5 1.520(9) . ? 
C5 C6 1.500(10) . ? 
C41 C51 1.515(14) . ? 
C51 C61 1.508(15) . ? 
C13 C14 1.504(9) . ? 
C14 C15 1.474(9) . ? 
C15 C16 1.428(11) . ? 
C16 C17 1.555(12) . ? 
C17 C18 1.479(12) . ? 
C19 C20 1.512(7) . ? 
C20 C21 1.524(7) . ? 
C21 C22 1.517(8) . ? 
C22 C23 1.497(10) . ? 
C23 C24 1.461(14) . ? 
C23 C240 1.513(13) . ? 
C80 C81 1.515(14) . ? 
C81 C82 1.505(14) . ? 
C82 C83 1.492(15) . ? 
C83 C84 1.465(16) . ? 
C83 CL2 2.38(4) 2_655 ? 
C84 C85 1.34(3) . ? 
C84 CL2 2.42(4) 2_655 ? 
C90 C91 1.541(13) . ? 
C91 C92 1.541(12) . ? 
C92 C93 1.521(13) . ? 
C93 C94 1.558(13) . ? 
C94 C95 1.492(14) . ? 
CL1 C100 1.73(2) . ? 
CL1 CL2 2.889(19) . ? 
CL2 C100 1.76(2) . ? 
CL2 C83 2.38(4) 2_655 ? 
CL2 C84 2.42(4) 2_655 ? 
 
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 
N4 Fe N3 87.23(18) . . ? 
N4 Fe N2 153.32(17) . . ? 
N3 Fe N2 86.41(17) . . ? 
N4 Fe N1 86.31(17) . . ? 
N3 Fe N1 152.14(17) . . ? 
N2 Fe N1 87.32(17) . . ? 
N4 Fe Cl 103.35(14) . . ? 
N3 Fe Cl 103.99(13) . . ? 
N2 Fe Cl 103.33(13) . . ? 
N1 Fe Cl 103.87(13) . . ? 
C(a1) N1 C(a2) 106.5(4) . . ? 
C(a1) N1 Fe 124.9(3) . . ? 
C(a2) N1 Fe 127.3(4) . . ? 
C(a3) N2 C(a4) 105.7(4) . . ? 
C(a3) N2 Fe 127.7(4) . . ? 
C(a4) N2 Fe 125.3(4) . . ? 
C(a6) N3 C(a5) 106.7(4) . . ? 
C(a6) N3 Fe 127.2(4) . . ? 
C(a5) N3 Fe 124.6(4) . . ? 
C(a7) N4 C(a8) 106.4(4) . . ? 
C(a7) N4 Fe 127.3(4) . . ? 
C(a8) N4 Fe 124.6(4) . . ? 
C(b2) C(b1) C(a1) 106.8(5) . . ? 
C(b1) C(b2) C(a2) 109.0(5) . . ? 
C(b4) C(b3) C(a3) 107.9(5) . . ? 
C(b3) C(b4) C(a4) 106.8(5) . . ? 
C(b6) C(b5) C(a5) 106.7(5) . . ? 
C(b5) C(b6) C(a6) 107.9(5) . . ? 
C(b8) C(b7) C(a7) 107.8(5) . . ? 
C(b7) C(b8) C(a8) 107.4(6) . . ? 
N1 C(a1) C(m1) 125.5(4) . . ? 
N1 C(a1) C(b1) 109.5(4) . . ? 
C(m1) C(a1) C(b1) 124.9(5) . . ? 
N1 C(a2) C(m2) 126.2(5) . . ? 
N1 C(a2) C(b2) 108.2(5) . . ? 
C(m2) C(a2) C(b2) 125.6(5) . . ? 
N2 C(a3) C(m2) 125.9(5) . . ? 
N2 C(a3) C(b3) 109.2(5) . . ? 
C(m2) C(a3) C(b3) 124.9(5) . . ? 
N2 C(a4) C(m3) 124.9(5) . . ? 
N2 C(a4) C(b4) 110.5(5) . . ? 
C(m3) C(a4) C(b4) 124.5(5) . . ? 
N3 C(a5) C(m3) 125.9(5) . . ? 
N3 C(a5) C(b5) 110.1(5) . . ? 
C(m3) C(a5) C(b5) 123.8(5) . . ? 
N3 C(a6) C(m4) 127.3(5) . . ? 
N3 C(a6) C(b6) 108.4(5) . . ? 
C(m4) C(a6) C(b6) 124.2(5) . . ? 
N4 C(a7) C(m4) 127.0(5) . . ? 
N4 C(a7) C(b7) 108.6(5) . . ? 
C(m4) C(a7) C(b7) 124.4(5) . . ? 
N4 C(a8) C(m1) 125.3(5) . . ? 
N4 C(a8) C(b8) 109.7(5) . . ? 
C(m1) C(a8) C(b8) 124.8(5) . . ? 
C(a8) C(m1) C(a1) 124.3(5) . . ? 
C(a8) C(m1) C1 117.4(5) . . ? 
C(a1) C(m1) C1 118.2(5) . . ? 
C(a3) C(m2) C(a2) 123.8(5) . . ? 
C(a3) C(m2) C80 117.4(7) . . ? 
C(a2) C(m2) C80 118.1(7) . . ? 
C(a3) C(m2) C90 116.8(8) . . ? 
C(a2) C(m2) C90 116.3(8) . . ? 
C80 C(m2) C90 27.1(5) . . ? 
C(a5) C(m3) C(a4) 123.4(5) . . ? 
C(a5) C(m3) C13 117.6(5) . . ? 
C(a4) C(m3) C13 118.3(5) . . ? 
C(a6) C(m4) C(a7) 122.2(5) . . ? 
C(a6) C(m4) C19 118.4(5) . . ? 
C(a7) C(m4) C19 119.2(5) . . ? 
C(m1) C1 C2 111.9(4) . . ? 
C3 C2 C1 114.3(5) . . ? 
C41 C3 C4 55.2(10) . . ? 
C41 C3 C2 134.9(9) . . ? 
C4 C3 C2 116.6(5) . . ? 
C3 C4 C5 113.2(6) . . ? 
C6 C5 C4 114.7(7) . . ? 
C3 C41 C51 116.6(14) . . ? 
C61 C51 C41 114.7(14) . . ? 
C14 C13 C(m3) 113.5(6) . . ? 
C15 C14 C13 122.3(8) . . ? 
C16 C15 C14 114.4(9) . . ? 
C15 C16 C17 118.3(11) . . ? 
C18 C17 C16 109.9(10) . . ? 
C20 C19 C(m4) 113.3(4) . . ? 
C19 C20 C21 112.4(5) . . ? 
C22 C21 C20 111.8(6) . . ? 
C23 C22 C21 115.1(7) . . ? 
C24 C23 C22 116.5(12) . . ? 
C24 C23 C240 77.1(15) . . ? 
C22 C23 C240 113.3(11) . . ? 
C81 C80 C(m2) 110.2(10) . . ? 
C82 C81 C80 113.3(11) . . ? 
C83 C82 C81 115.2(13) . . ? 
C84 C83 C82 119.6(14) . . ? 
C84 C83 CL2 73.6(17) . 2_655 ? 
C82 C83 CL2 163.0(17) . 2_655 ? 
C85 C84 C83 128(2) . . ? 
C85 C84 CL2 136.4(19) . 2_655 ? 
C83 C84 CL2 70.8(18) . 2_655 ? 
C91 C90 C(m2) 106.9(12) . . ? 
C92 C91 C90 110.0(11) . . ? 
C93 C92 C91 113.0(11) . . ? 
C92 C93 C94 109.8(12) . . ? 
C95 C94 C93 111.5(13) . . ? 
C100 CL1 CL2 34.5(9) . . ? 
C100 CL2 C83 164(3) . 2_655 ? 
C100 CL2 C84 155(2) . 2_655 ? 
C83 CL2 C84 35.5(6) 2_655 2_655 ? 
C100 CL2 CL1 33.7(9) . . ? 
C83 CL2 CL1 139(2) 2_655 . ? 
C84 CL2 CL1 170(2) 2_655 . ? 
CL1 C100 CL2 111.8(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.871 
_diffrn_reflns_theta_full              29.86 
_diffrn_measured_fraction_theta_full   0.871 
_refine_diff_density_max  
;
1.174  [at 0.81 \$A from H84A]
;
_refine_diff_density_min 
;
-1.010 [at  0.79 \$A from FE]
;
_refine_diff_density_rms    0.112
#===END