# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/
 
data_cad35 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             96CAD35 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C20 H28 Cl2 Fe N6 O8' 
_chemical_formula_weight          607.23 
_chemical_melting_point           ? 
_chemical_compound_source         'K. Chen/ Prof. L. Que, Jr.' 
 
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            orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
 
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' 
 
_cell_length_a                    9.984(2) 
_cell_length_b                    15.039(4) 
_cell_length_c                    17.653(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2650.6(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       10.893 
_cell_measurement_theta_max       15.694 
 
_exptl_crystal_description        violet 
_exptl_crystal_colour             prism 
_exptl_crystal_size_max           0.55 
_exptl_crystal_size_mid           0.50 
_exptl_crystal_size_min           0.25 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.522 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1256 
_exptl_absorpt_coefficient_mu     0.826 
_exptl_absorpt_correction_type    'semi-empirical from azimuthal scans' 
_exptl_absorpt_correction_T_min   0.8932 
_exptl_absorpt_correction_T_max   1.0000 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5268 
_diffrn_reflns_av_R_equivalents   0.0284 
_diffrn_reflns_av_sigmaI/netI     0.0695 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.31 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              4642 
_reflns_number_observed           3378 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0427P)^2^+1.2242P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.51(3) 
_refine_ls_number_reflns          4642 
_refine_ls_number_parameters      374 
_refine_ls_number_restraints      50 
_refine_ls_R_factor_all           0.0851 
_refine_ls_R_factor_obs           0.0520 
_refine_ls_wR_factor_all          0.1217 
_refine_ls_wR_factor_obs          0.1052 
_refine_ls_goodness_of_fit_all    1.029 
_refine_ls_goodness_of_fit_obs    1.058 
_refine_ls_restrained_S_all       1.037 
_refine_ls_restrained_S_obs       1.068 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.53215(8) 0.08960(4) 0.81205(4) 0.0414(2) Uani 1 d . . 
N1 N 0.5462(5) 0.0276(3) 0.9121(2) 0.0463(10) Uani 1 d . . 
N2 N 0.6658(5) -0.0090(3) 0.7842(3) 0.0473(12) Uani 1 d . . 
N3 N 0.3881(5) 0.0092(3) 0.7652(3) 0.0521(12) Uani 1 d . . 
N4 N 0.5205(5) 0.1449(3) 0.7083(2) 0.0508(11) Uani 1 d . . 
N5 N 0.6727(5) 0.1701(3) 0.8448(3) 0.0498(12) Uani 1 d . . 
N6 N 0.3980(5) 0.1733(3) 0.8490(3) 0.0495(12) Uani 1 d . . 
C1 C 0.4602(7) 0.0321(4) 0.9696(3) 0.0605(15) Uani 1 d . . 
H1A H 0.3838(7) 0.0671(4) 0.9652(3) 0.073 Uiso 1 calc R . 
C2 C 0.4833(8) -0.0148(5) 1.0364(4) 0.075(2) Uani 1 d . . 
H2A H 0.4228(8) -0.0100(5) 1.0763(4) 0.090 Uiso 1 calc R . 
C3 C 0.5927(8) -0.0674(5) 1.0441(4) 0.073(2) Uani 1 d . . 
H3A H 0.6071(8) -0.0997(5) 1.0883(4) 0.087 Uiso 1 calc R . 
C4 C 0.6817(7) -0.0718(4) 0.9850(4) 0.065(2) Uani 1 d . . 
H4A H 0.7582(7) -0.1068(4) 0.9887(4) 0.078 Uiso 1 calc R . 
C5 C 0.6567(6) -0.0239(4) 0.9202(3) 0.0508(14) Uani 1 d . . 
C6 C 0.7474(6) -0.0250(4) 0.8527(3) 0.054(2) Uani 1 d . . 
H6A H 0.8150(6) 0.0209(4) 0.8577(3) 0.065 Uiso 1 calc R . 
H6B H 0.7921(6) -0.0821(4) 0.8490(3) 0.065 Uiso 1 calc R . 
C7 C 0.7574(7) 0.0080(4) 0.7206(4) 0.064(2) Uani 1 d . . 
H7B H 0.8183(28) -0.0410(14) 0.7153(15) 0.096 Uiso 1 calc R . 
H7C H 0.8071(31) 0.0615(16) 0.7300(12) 0.096 Uiso 1 calc R . 
H7D H 0.7066(8) 0.0146(27) 0.6747(5) 0.096 Uiso 1 calc R . 
C8 C 0.5834(6) -0.0897(4) 0.7683(3) 0.0551(14) Uani 1 d . . 
H8B H 0.5554(6) -0.1171(4) 0.8155(3) 0.066 Uiso 1 calc R . 
H8C H 0.6356(6) -0.1327(4) 0.7399(3) 0.066 Uiso 1 calc R . 
C9 C 0.4631(7) -0.0616(3) 0.7233(3) 0.0590(14) Uani 1 d . . 
H9A H 0.4914(7) -0.0391(3) 0.6744(3) 0.071 Uiso 1 calc R . 
H9B H 0.4051(7) -0.1124(3) 0.7149(3) 0.071 Uiso 1 calc R . 
C10 C 0.2907(6) -0.0314(4) 0.8171(4) 0.072(2) Uani 1 d . . 
H10A H 0.2248(27) -0.0635(26) 0.7885(5) 0.108 Uiso 1 calc R . 
H10B H 0.2474(33) 0.0143(5) 0.8462(19) 0.108 Uiso 1 calc R . 
H10C H 0.3362(9) -0.0715(24) 0.8507(18) 0.108 Uiso 1 calc R . 
C11 C 0.3156(6) 0.0651(4) 0.7104(4) 0.065(2) Uani 1 d . . 
H11A H 0.2497(6) 0.1009(4) 0.7368(4) 0.079 Uiso 1 calc R . 
H11B H 0.2688(6) 0.0275(4) 0.6744(4) 0.079 Uiso 1 calc R . 
C12 C 0.4101(7) 0.1238(4) 0.6696(3) 0.062(2) Uani 1 d . . 
C13 C 0.3885(9) 0.1555(4) 0.5970(4) 0.080(2) Uani 1 d . . 
H13A H 0.3109(9) 0.1408(4) 0.5707(4) 0.095 Uiso 1 calc R . 
C14 C 0.4836(11) 0.2089(5) 0.5647(4) 0.091(3) Uani 1 d . . 
H14A H 0.4718(11) 0.2300(5) 0.5156(4) 0.109 Uiso 1 calc R . 
C15 C 0.5964(9) 0.2315(4) 0.6048(4) 0.083(2) Uani 1 d . . 
H15A H 0.6612(9) 0.2683(4) 0.5836(4) 0.099 Uiso 1 calc R . 
C16 C 0.6117(7) 0.1986(4) 0.6768(4) 0.063(2) Uani 1 d . . 
H16A H 0.6876(7) 0.2141(4) 0.7044(4) 0.075 Uiso 1 calc R . 
C17 C 0.8480(7) 0.2847(5) 0.8918(4) 0.072(2) Uani 1 d . . 
H17A H 0.9059(28) 0.2573(10) 0.9284(19) 0.109 Uiso 1 calc R . 
H17B H 0.8028(7) 0.3342(15) 0.9148(23) 0.109 Uiso 1 calc R . 
H17C H 0.9002(31) 0.3052(22) 0.8496(6) 0.109 Uiso 1 calc R . 
C18 C 0.7492(6) 0.2200(4) 0.8655(4) 0.051(2) Uani 1 d . . 
C19 C 0.2303(6) 0.2870(5) 0.9030(4) 0.064(2) Uani 1 d . . 
H19A H 0.1622(25) 0.2993(21) 0.8661(10) 0.096 Uiso 1 calc R . 
H19B H 0.2765(10) 0.3410(11) 0.9156(23) 0.096 Uiso 1 calc R . 
H19C H 0.1898(32) 0.2627(13) 0.9478(14) 0.096 Uiso 1 calc R . 
C20 C 0.3241(6) 0.2238(4) 0.8724(3) 0.0488(14) Uani 1 d . . 
Cl1 Cl 0.9754(2) 0.75613(10) 0.81061(10) 0.0677(4) Uani 0.50 d PDU 1 
O1 O 0.8640(16) 0.7529(13) 0.8509(15) 0.190(10) Uani 0.50 d PDU 1 
O2 O 1.0815(17) 0.7753(11) 0.8608(10) 0.141(6) Uani 0.50 d PDU 1 
O3 O 0.9723(19) 0.8333(8) 0.7629(6) 0.111(4) Uani 0.50 d PDU 1 
O4 O 1.0060(28) 0.6836(10) 0.7670(11) 0.159(10) Uani 0.50 d PDU 1 
Cl1' Cl 0.9754(2) 0.75613(10) 0.81061(10) 0.0677(4) Uani 0.50 d PDU 2 
O1' O 0.8638(16) 0.7782(10) 0.7647(7) 0.114(5) Uani 0.50 d PDU 2 
O2' O 0.9292(19) 0.7622(15) 0.8833(6) 0.155(8) Uani 0.50 d PDU 2 
O3' O 1.0794(19) 0.8063(15) 0.7975(15) 0.224(10) Uani 0.50 d PDU 2 
O4' O 1.0013(24) 0.6643(9) 0.7950(11) 0.130(8) Uani 0.50 d PDU 2 
Cl2 Cl 0.4588(2) -0.08491(11) 0.50216(8) 0.0638(4) Uani 1 d D . 
O5 O 0.5677(5) -0.0374(4) 0.5303(4) 0.111(2) Uani 1 d D . 
O6 O 0.4612(8) -0.0940(4) 0.4247(3) 0.135(2) Uani 1 d D . 
O7 O 0.4637(6) -0.1728(3) 0.5338(3) 0.100(2) Uani 1 d D . 
O8 O 0.3396(5) -0.0458(4) 0.5274(4) 0.119(2) Uani 1 d 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 0.0401(4) 0.0423(3) 0.0420(4) -0.0024(3) 0.0029(4) -0.0019(4) 
N1 0.047(3) 0.047(2) 0.044(2) 0.000(2) 0.004(2) -0.002(3) 
N2 0.044(3) 0.044(3) 0.054(3) -0.006(2) 0.008(2) -0.003(2) 
N3 0.051(3) 0.047(3) 0.058(3) -0.001(2) -0.003(3) -0.005(2) 
N4 0.060(3) 0.044(2) 0.049(3) 0.000(2) 0.007(3) 0.001(2) 
N5 0.043(3) 0.054(3) 0.052(3) 0.000(3) 0.002(2) 0.004(3) 
N6 0.043(3) 0.052(3) 0.053(3) 0.001(3) -0.004(2) -0.005(3) 
C1 0.060(4) 0.067(4) 0.055(3) 0.003(3) 0.007(4) -0.003(4) 
C2 0.083(5) 0.091(5) 0.051(4) -0.002(3) 0.018(4) -0.018(5) 
C3 0.088(5) 0.080(5) 0.050(4) 0.009(4) -0.014(4) -0.010(4) 
C4 0.069(4) 0.059(4) 0.067(4) 0.001(3) -0.027(4) -0.002(3) 
C5 0.052(4) 0.049(3) 0.052(3) -0.003(3) -0.007(3) -0.006(3) 
C6 0.040(3) 0.054(3) 0.068(4) 0.000(3) -0.001(3) 0.005(3) 
C7 0.065(4) 0.056(3) 0.070(4) -0.005(3) 0.025(3) 0.004(3) 
C8 0.063(4) 0.042(3) 0.061(3) -0.010(3) 0.007(3) -0.003(3) 
C9 0.065(4) 0.049(3) 0.064(3) -0.012(3) -0.007(4) -0.012(3) 
C10 0.059(4) 0.069(4) 0.088(5) -0.009(4) 0.001(4) -0.024(3) 
C11 0.063(4) 0.070(4) 0.064(4) -0.003(3) -0.018(3) -0.002(3) 
C12 0.076(5) 0.054(3) 0.054(4) -0.006(3) -0.016(4) 0.014(3) 
C13 0.107(6) 0.068(4) 0.063(5) 0.004(4) -0.025(5) 0.020(5) 
C14 0.149(9) 0.065(4) 0.059(4) 0.009(4) 0.001(6) 0.024(6) 
C15 0.122(7) 0.056(4) 0.070(5) 0.007(4) 0.030(5) 0.014(4) 
C16 0.084(5) 0.048(3) 0.056(4) -0.001(3) 0.010(4) 0.000(3) 
C17 0.063(5) 0.069(4) 0.085(5) -0.007(4) -0.001(4) -0.013(4) 
C18 0.046(4) 0.052(4) 0.054(4) 0.001(3) 0.003(3) 0.003(3) 
C19 0.052(4) 0.068(4) 0.072(5) 0.004(4) 0.007(3) 0.005(3) 
C20 0.043(4) 0.051(3) 0.052(4) 0.003(3) -0.003(3) -0.005(3) 
Cl1 0.0605(9) 0.0712(9) 0.0715(10) -0.0035(8) 0.0022(10) 0.0136(9) 
O1 0.093(10) 0.133(13) 0.345(28) -0.046(17) 0.132(15) -0.046(11) 
O2 0.120(11) 0.156(12) 0.148(13) 0.056(10) -0.066(10) -0.038(10) 
O3 0.149(13) 0.101(7) 0.084(7) 0.013(6) -0.027(9) 0.044(9) 
O4 0.242(23) 0.112(10) 0.124(15) -0.020(9) 0.021(14) 0.089(14) 
Cl1' 0.0605(9) 0.0712(9) 0.0715(10) -0.0035(8) 0.0022(10) 0.0136(9) 
O1' 0.126(10) 0.128(10) 0.089(8) -0.034(8) -0.052(8) 0.071(8) 
O2' 0.176(19) 0.248(22) 0.042(5) -0.012(8) 0.000(7) 0.048(16) 
O3' 0.142(14) 0.225(20) 0.307(30) -0.033(23) 0.049(15) -0.121(16) 
O4' 0.169(18) 0.085(7) 0.134(15) -0.017(9) -0.068(13) 0.052(8) 
Cl2 0.0543(9) 0.0763(9) 0.0609(8) -0.0034(8) -0.0043(9) -0.0030(11) 
O5 0.069(4) 0.112(4) 0.154(5) 0.003(4) -0.019(4) -0.030(3) 
O6 0.196(7) 0.143(5) 0.065(3) 0.002(3) -0.007(4) 0.005(6) 
O7 0.107(4) 0.079(3) 0.113(4) 0.022(3) -0.011(4) -0.012(3) 
O8 0.058(3) 0.133(5) 0.166(6) -0.008(5) 0.004(4) 0.014(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 
Fe1 N5 1.942(5) . ? 
Fe1 N6 1.950(5) . ? 
Fe1 N1 2.002(4) . ? 
Fe1 N4 2.015(4) . ? 
Fe1 N3 2.053(5) . ? 
Fe1 N2 2.055(5) . ? 
N1 C1 1.332(7) . ? 
N1 C5 1.355(7) . ? 
N2 C7 1.472(7) . ? 
N2 C6 1.477(7) . ? 
N2 C8 1.493(7) . ? 
N3 C10 1.469(8) . ? 
N3 C11 1.471(7) . ? 
N3 C9 1.498(7) . ? 
N4 C12 1.335(7) . ? 
N4 C16 1.338(7) . ? 
N5 C18 1.131(7) . ? 
N6 C20 1.137(7) . ? 
C1 C2 1.394(8) . ? 
C2 C3 1.355(9) . ? 
C3 C4 1.373(9) . ? 
C4 C5 1.374(8) . ? 
C5 C6 1.497(8) . ? 
C8 C9 1.501(8) . ? 
C11 C12 1.479(9) . ? 
C12 C13 1.385(8) . ? 
C13 C14 1.368(11) . ? 
C14 C15 1.373(11) . ? 
C15 C16 1.373(9) . ? 
C17 C18 1.462(9) . ? 
C19 C20 1.439(9) . ? 
Cl1 O1 1.321(12) . ? 
Cl1 O4 1.369(12) . ? 
Cl1 O2 1.411(11) . ? 
Cl1 O3 1.434(10) . ? 
Cl1' O3' 1.304(12) . ? 
Cl1' O2' 1.367(11) . ? 
Cl1' O1' 1.417(10) . ? 
Cl1' O4' 1.432(11) . ? 
Cl2 O6 1.375(5) . ? 
Cl2 O5 1.393(5) . ? 
Cl2 O8 1.401(5) . ? 
Cl2 O7 1.436(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 
N5 Fe1 N6 89.7(2) . . ? 
N5 Fe1 N1 88.7(2) . . ? 
N6 Fe1 N1 93.1(2) . . ? 
N5 Fe1 N4 93.1(2) . . ? 
N6 Fe1 N4 89.9(2) . . ? 
N1 Fe1 N4 176.5(2) . . ? 
N5 Fe1 N3 173.5(2) . . ? 
N6 Fe1 N3 91.9(2) . . ? 
N1 Fe1 N3 97.5(2) . . ? 
N4 Fe1 N3 80.6(2) . . ? 
N5 Fe1 N2 93.0(2) . . ? 
N6 Fe1 N2 172.7(2) . . ? 
N1 Fe1 N2 80.1(2) . . ? 
N4 Fe1 N2 96.8(2) . . ? 
N3 Fe1 N2 86.2(2) . . ? 
C1 N1 C5 118.2(5) . . ? 
C1 N1 Fe1 127.1(4) . . ? 
C5 N1 Fe1 114.6(4) . . ? 
C7 N2 C6 108.1(5) . . ? 
C7 N2 C8 109.9(5) . . ? 
C6 N2 C8 109.0(5) . . ? 
C7 N2 Fe1 117.4(4) . . ? 
C6 N2 Fe1 106.2(3) . . ? 
C8 N2 Fe1 105.9(3) . . ? 
C10 N3 C11 108.8(5) . . ? 
C10 N3 C9 110.1(4) . . ? 
C11 N3 C9 109.1(5) . . ? 
C10 N3 Fe1 117.2(4) . . ? 
C11 N3 Fe1 105.8(3) . . ? 
C9 N3 Fe1 105.5(4) . . ? 
C12 N4 C16 119.5(5) . . ? 
C12 N4 Fe1 114.5(4) . . ? 
C16 N4 Fe1 126.0(4) . . ? 
C18 N5 Fe1 176.2(5) . . ? 
C20 N6 Fe1 176.9(5) . . ? 
N1 C1 C2 120.8(6) . . ? 
C3 C2 C1 120.9(7) . . ? 
C2 C3 C4 118.3(6) . . ? 
C3 C4 C5 119.3(6) . . ? 
N1 C5 C4 122.4(6) . . ? 
N1 C5 C6 114.5(5) . . ? 
C4 C5 C6 123.1(6) . . ? 
N2 C6 C5 108.5(4) . . ? 
N2 C8 C9 108.2(4) . . ? 
N3 C9 C8 109.8(5) . . ? 
N3 C11 C12 110.3(5) . . ? 
N4 C12 C13 121.4(7) . . ? 
N4 C12 C11 114.8(5) . . ? 
C13 C12 C11 123.9(7) . . ? 
C14 C13 C12 118.7(8) . . ? 
C13 C14 C15 120.0(7) . . ? 
C16 C15 C14 118.7(7) . . ? 
N4 C16 C15 121.8(7) . . ? 
N5 C18 C17 179.6(7) . . ? 
N6 C20 C19 179.1(6) . . ? 
O1 Cl1 O4 117.5(12) . . ? 
O1 Cl1 O2 107.5(11) . . ? 
O4 Cl1 O2 110.4(12) . . ? 
O1 Cl1 O3 109.1(10) . . ? 
O4 Cl1 O3 108.6(9) . . ? 
O2 Cl1 O3 102.7(8) . . ? 
O3' Cl1' O2' 113.4(11) . . ? 
O3' Cl1' O1' 112.9(12) . . ? 
O2' Cl1' O1' 104.9(9) . . ? 
O3' Cl1' O4' 112.4(13) . . ? 
O2' Cl1' O4' 107.8(11) . . ? 
O1' Cl1' O4' 104.9(9) . . ? 
O6 Cl2 O5 113.2(4) . . ? 
O6 Cl2 O8 111.9(4) . . ? 
O5 Cl2 O8 109.5(3) . . ? 
O6 Cl2 O7 107.1(4) . . ? 
O5 Cl2 O7 107.9(3) . . ? 
O8 Cl2 O7 106.9(4) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
 N5 Fe1 N1 C1 106.1(5) . . . . ? 
 N6 Fe1 N1 C1 16.5(5) . . . . ? 
 N4 Fe1 N1 C1 -132.0(34) . . . . ? 
 N3 Fe1 N1 C1 -75.9(5) . . . . ? 
 N2 Fe1 N1 C1 -160.7(5) . . . . ? 
 N5 Fe1 N1 C5 -73.8(4) . . . . ? 
 N6 Fe1 N1 C5 -163.4(4) . . . . ? 
 N4 Fe1 N1 C5 48.2(37) . . . . ? 
 N3 Fe1 N1 C5 104.3(4) . . . . ? 
 N2 Fe1 N1 C5 19.5(4) . . . . ? 
 N5 Fe1 N2 C7 -66.4(5) . . . . ? 
 N6 Fe1 N2 C7 -177.6(14) . . . . ? 
 N1 Fe1 N2 C7 -154.6(5) . . . . ? 
 N4 Fe1 N2 C7 27.1(5) . . . . ? 
 N3 Fe1 N2 C7 107.1(5) . . . . ? 
 N5 Fe1 N2 C6 54.6(4) . . . . ? 
 N6 Fe1 N2 C6 -56.5(17) . . . . ? 
 N1 Fe1 N2 C6 -33.5(4) . . . . ? 
 N4 Fe1 N2 C6 148.1(4) . . . . ? 
 N3 Fe1 N2 C6 -131.8(4) . . . . ? 
 N5 Fe1 N2 C8 170.5(4) . . . . ? 
 N6 Fe1 N2 C8 59.3(17) . . . . ? 
 N1 Fe1 N2 C8 82.3(4) . . . . ? 
 N4 Fe1 N2 C8 -96.0(4) . . . . ? 
 N3 Fe1 N2 C8 -16.0(3) . . . . ? 
 N5 Fe1 N3 C10 -166.7(16) . . . . ? 
 N6 Fe1 N3 C10 -62.5(4) . . . . ? 
 N1 Fe1 N3 C10 30.9(4) . . . . ? 
 N4 Fe1 N3 C10 -152.1(4) . . . . ? 
 N2 Fe1 N3 C10 110.4(4) . . . . ? 
 N5 Fe1 N3 C11 -45.2(19) . . . . ? 
 N6 Fe1 N3 C11 59.0(4) . . . . ? 
 N1 Fe1 N3 C11 152.4(4) . . . . ? 
 N4 Fe1 N3 C11 -30.6(4) . . . . ? 
 N2 Fe1 N3 C11 -128.1(4) . . . . ? 
 N5 Fe1 N3 C9 70.4(18) . . . . ? 
 N6 Fe1 N3 C9 174.6(4) . . . . ? 
 N1 Fe1 N3 C9 -92.0(4) . . . . ? 
 N4 Fe1 N3 C9 85.0(4) . . . . ? 
 N2 Fe1 N3 C9 -12.5(3) . . . . ? 
 N5 Fe1 N4 C12 -164.3(4) . . . . ? 
 N6 Fe1 N4 C12 -74.7(4) . . . . ? 
 N1 Fe1 N4 C12 73.8(36) . . . . ? 
 N3 Fe1 N4 C12 17.3(4) . . . . ? 
 N2 Fe1 N4 C12 102.3(4) . . . . ? 
 N5 Fe1 N4 C16 16.0(5) . . . . ? 
 N6 Fe1 N4 C16 105.7(5) . . . . ? 
 N1 Fe1 N4 C16 -105.8(35) . . . . ? 
 N3 Fe1 N4 C16 -162.3(5) . . . . ? 
 N2 Fe1 N4 C16 -77.4(5) . . . . ? 
 N6 Fe1 N5 C18 4.5(77) . . . . ? 
 N1 Fe1 N5 C18 -88.6(78) . . . . ? 
 N4 Fe1 N5 C18 94.4(78) . . . . ? 
 N3 Fe1 N5 C18 108.8(77) . . . . ? 
 N2 Fe1 N5 C18 -168.6(77) . . . . ? 
 N5 Fe1 N6 C20 -17.7(91) . . . . ? 
 N1 Fe1 N6 C20 71.0(91) . . . . ? 
 N4 Fe1 N6 C20 -110.8(91) . . . . ? 
 N3 Fe1 N6 C20 168.6(91) . . . . ? 
 N2 Fe1 N6 C20 93.6(92) . . . . ? 
 C5 N1 C1 C2 0.0(8) . . . . ? 
 Fe1 N1 C1 C2 -179.8(4) . . . . ? 
 N1 C1 C2 C3 -1.1(10) . . . . ? 
 C1 C2 C3 C4 1.3(10) . . . . ? 
 C2 C3 C4 C5 -0.6(9) . . . . ? 
 C1 N1 C5 C4 0.7(8) . . . . ? 
 Fe1 N1 C5 C4 -179.4(4) . . . . ? 
 C1 N1 C5 C6 179.9(5) . . . . ? 
 Fe1 N1 C5 C6 -0.2(6) . . . . ? 
 C3 C4 C5 N1 -0.4(9) . . . . ? 
 C3 C4 C5 C6 -179.6(6) . . . . ? 
 C7 N2 C6 C5 168.6(5) . . . . ? 
 C8 N2 C6 C5 -71.9(6) . . . . ? 
 Fe1 N2 C6 C5 41.7(5) . . . . ? 
 N1 C5 C6 N2 -28.4(7) . . . . ? 
 C4 C5 C6 N2 150.8(5) . . . . ? 
 C7 N2 C8 C9 -86.0(6) . . . . ? 
 C6 N2 C8 C9 155.7(4) . . . . ? 
 Fe1 N2 C8 C9 41.7(5) . . . . ? 
 C10 N3 C9 C8 -87.8(6) . . . . ? 
 C11 N3 C9 C8 152.9(5) . . . . ? 
 Fe1 N3 C9 C8 39.6(5) . . . . ? 
 N2 C8 C9 N3 -55.9(6) . . . . ? 
 C10 N3 C11 C12 166.2(5) . . . . ? 
 C9 N3 C11 C12 -73.7(6) . . . . ? 
 Fe1 N3 C11 C12 39.4(6) . . . . ? 
 C16 N4 C12 C13 0.6(8) . . . . ? 
 Fe1 N4 C12 C13 -179.0(5) . . . . ? 
 C16 N4 C12 C11 -179.2(5) . . . . ? 
 Fe1 N4 C12 C11 1.1(6) . . . . ? 
 N3 C11 C12 N4 -28.0(7) . . . . ? 
 N3 C11 C12 C13 152.2(6) . . . . ? 
 N4 C12 C13 C14 0.6(9) . . . . ? 
 C11 C12 C13 C14 -179.5(6) . . . . ? 
 C12 C13 C14 C15 -1.3(10) . . . . ? 
 C13 C14 C15 C16 0.7(10) . . . . ? 
 C12 N4 C16 C15 -1.2(8) . . . . ? 
 Fe1 N4 C16 C15 178.4(4) . . . . ? 
 C14 C15 C16 N4 0.6(9) . . . . ? 
 Fe1 N5 C18 C17 -87.0(1000) . . . . ? 
 Fe1 N6 C20 C19 -85.6(474) . . . . ? 
 
_refine_diff_density_max    0.287 
_refine_diff_density_min   -0.224 
_refine_diff_density_rms    0.051