Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Galina Matouzenko'
_publ_contact_author_address     
;
Laboratoire de Chimie
Ecole Normale Superieure
46, allee d'Italie
Lyon
69364
FRANCE
;

_publ_contact_author_email       GALINA.MATOUZENKO@ENS-LYON.FR

_publ_section_title              
;
Spin crossover behavior in a family of iron(II)
zigzag chain coordination polymers
;
loop_
_publ_author_name
G.Matouzenko
S.Borshch
A.Bousseksou
C.Genre
'B.Le Guennic'
;
G.Molnar
;
M.Perrin

# Attachment 'Matouzenko_et_al2.CIF'

data_Matouzenko_compound2
_database_code_depnum_ccdc_archive 'CCDC 625061'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Cl2 Fe N8 O10'
_chemical_formula_weight         821.45

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   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.745(6)
_cell_length_b                   13.068(5)
_cell_length_c                   17.161(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.328(2)
_cell_angle_gamma                90.00
_cell_volume                     3937(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8225
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_process_details   ?

_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_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7894
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4461
_reflns_number_gt                2514
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       DENZO(Otwinowski&Minor,1997)
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELX97

_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^)+(0.1325P)^2^+1.4813P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4461
_refine_ls_number_parameters     279
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.025
_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 0.0000 0.14511(5) 0.2500 0.0558(3) Uani 1 2 d S . .
N1 N 0.08289(16) 0.0197(2) 0.3336(2) 0.0644(8) Uani 1 1 d . . .
N2 N -0.01188(17) 0.1686(2) 0.3632(3) 0.0647(8) Uani 1 1 d . . .
N3 N 0.08917(16) 0.2592(2) 0.3606(2) 0.0586(7) Uani 1 1 d . . .
N4 N 0.0269(2) 0.2521(3) 0.5038(3) 0.0893(11) Uani 1 1 d . . .
H4 H 0.0526 0.2925 0.5573 0.107 Uiso 1 1 calc R . .
C1 C 0.1236(2) 0.0006(3) 0.4346(3) 0.0706(10) Uani 1 1 d . . .
H1 H 0.1253 0.0500 0.4752 0.085 Uiso 1 1 calc R . .
C2 C 0.1631(2) -0.0883(3) 0.4821(3) 0.0759(11) Uani 1 1 d . . .
H2 H 0.1902 -0.0986 0.5532 0.091 Uiso 1 1 calc R . .
C3 C 0.1631(2) -0.1630(3) 0.4249(4) 0.0738(11) Uani 1 1 d . . .
C4 C 0.1216(3) -0.1439(3) 0.3197(4) 0.0782(12) Uani 1 1 d . . .
H4A H 0.1203 -0.1915 0.2782 0.094 Uiso 1 1 calc R . .
C5 C 0.0819(2) -0.0531(3) 0.2767(3) 0.0764(11) Uani 1 1 d . . .
H5 H 0.0531 -0.0415 0.2053 0.092 Uiso 1 1 calc R . .
C6 C -0.0573(3) 0.1409(4) 0.3828(4) 0.0880(14) Uani 1 1 d . . .
H6 H -0.0977 0.0948 0.3433 0.106 Uiso 1 1 calc R . .
C7 C -0.0335(4) 0.1920(5) 0.4695(5) 0.1092(17) Uani 1 1 d . . .
H7 H -0.0542 0.1871 0.4999 0.131 Uiso 1 1 calc R . .
C8 C 0.0381(2) 0.2354(3) 0.4375(3) 0.0641(9) Uani 1 1 d . . .
C9 C 0.0956(2) 0.2842(3) 0.4423(3) 0.0624(9) Uani 1 1 d . . .
C10 C 0.1514(3) 0.3488(3) 0.5209(4) 0.0843(13) Uani 1 1 d . . .
H10 H 0.1555 0.3632 0.5777 0.101 Uiso 1 1 calc R . .
C11 C 0.2009(3) 0.3921(4) 0.5148(4) 0.0954(14) Uani 1 1 d . . .
H11 H 0.2384 0.4373 0.5666 0.114 Uiso 1 1 calc R . .
C12 C 0.1946(3) 0.3682(4) 0.4323(4) 0.0878(14) Uani 1 1 d . . .
H12 H 0.2276 0.3970 0.4267 0.105 Uiso 1 1 calc R . .
C13 C 0.1388(2) 0.3008(3) 0.3568(3) 0.0722(10) Uani 1 1 d . . .
H13 H 0.1355 0.2837 0.3013 0.087 Uiso 1 1 calc R . .
C30 C 0.2092(2) -0.2596(3) 0.4752(4) 0.0848(12) Uani 1 1 d . . .
H30A H 0.1866 -0.3130 0.4223 0.102 Uiso 1 1 calc R . .
H30B H 0.2090 -0.2826 0.5288 0.102 Uiso 1 1 calc R . .
O100 O 0.0940(4) 0.3877(5) 0.6688(5) 0.171(2) Uani 1 1 d . . .
H100 H 0.1339 0.4171 0.6952 0.256 Uiso 1 1 calc R A 1
C100 C 0.0439(9) 0.4581(9) 0.6668(11) 0.225(6) Uani 1 1 d . B .
H10A H 0.0678 0.4740 0.7386 0.271 Uiso 1 1 calc R . .
H10B H 0.0380 0.5215 0.6326 0.271 Uiso 1 1 calc R . .
C101 C -0.0276(10) 0.4157(12) 0.6138(13) 0.250(6) Uani 1 1 d . . .
H10C H -0.0564 0.4158 0.5394 0.374 Uiso 1 1 calc R B .
H10D H -0.0538 0.4554 0.6280 0.374 Uiso 1 1 calc R . .
H10E H -0.0218 0.3467 0.6374 0.374 Uiso 1 1 calc R . .
Cl1 Cl 0.24964(9) 0.59203(14) 0.74989(12) 0.1101(5) Uani 1 1 d D . .
O1 O 0.2257(14) 0.5805(16) 0.6571(12) 0.159(9) Uani 0.396(17) 1 d PD B 1
O2 O 0.2414(19) 0.677(2) 0.771(2) 0.34(3) Uani 0.396(17) 1 d PD B 1
O3 O 0.3308(8) 0.5829(19) 0.8263(16) 0.176(9) Uani 0.396(17) 1 d PD B 1
O4 O 0.2263(11) 0.5030(17) 0.7749(12) 0.211(13) Uani 0.396(17) 1 d PD B 1
O11 O 0.1897(12) 0.579(2) 0.7403(19) 0.292(12) Uani 0.604(17) 1 d PD B 2
O12 O 0.2817(11) 0.5217(14) 0.738(2) 0.255(11) Uani 0.604(17) 1 d PD B 2
O13 O 0.2956(17) 0.6324(17) 0.8444(11) 0.278(14) Uani 0.604(17) 1 d PD B 2
O14 O 0.2229(19) 0.656(3) 0.677(2) 0.42(2) Uani 0.604(17) 1 d PD B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0469(4) 0.0496(4) 0.0647(5) 0.000 0.0350(4) 0.000
N1 0.0499(16) 0.0550(16) 0.0670(19) 0.0026(15) 0.0308(16) 0.0050(13)
N2 0.0603(18) 0.0666(18) 0.075(2) -0.0012(16) 0.0490(17) -0.0047(15)
N3 0.0538(16) 0.0532(15) 0.0664(17) -0.0028(13) 0.0395(15) -0.0030(12)
N4 0.105(3) 0.093(3) 0.101(3) -0.017(2) 0.082(2) -0.019(2)
C1 0.0499(19) 0.065(2) 0.077(3) -0.0015(19) 0.034(2) 0.0020(16)
C2 0.060(2) 0.073(3) 0.073(2) 0.016(2) 0.036(2) 0.0066(19)
C3 0.055(2) 0.064(2) 0.091(3) 0.014(2) 0.044(2) 0.0071(17)
C4 0.071(3) 0.065(2) 0.086(3) 0.002(2) 0.048(2) 0.0130(19)
C5 0.069(2) 0.068(2) 0.072(2) 0.007(2) 0.039(2) 0.0193(19)
C6 0.083(3) 0.092(3) 0.111(4) -0.013(3) 0.075(3) -0.023(2)
C7 0.123(4) 0.121(4) 0.140(5) -0.018(4) 0.111(4) -0.025(4)
C8 0.067(2) 0.060(2) 0.074(2) 0.0031(18) 0.051(2) 0.0009(18)
C9 0.060(2) 0.0539(19) 0.071(2) 0.0031(17) 0.0435(19) 0.0030(16)
C10 0.090(3) 0.084(3) 0.083(3) -0.025(2) 0.060(3) -0.024(2)
C11 0.092(3) 0.098(3) 0.099(3) -0.037(3) 0.065(3) -0.040(3)
C12 0.075(3) 0.096(3) 0.096(3) -0.014(3) 0.059(3) -0.026(2)
C13 0.068(2) 0.076(3) 0.079(3) -0.004(2) 0.052(2) -0.011(2)
C30 0.070(2) 0.065(2) 0.110(3) 0.024(2) 0.057(3) 0.0163(19)
O100 0.177(5) 0.211(5) 0.177(5) -0.081(4) 0.141(5) -0.057(4)
C100 0.252(14) 0.222(11) 0.272(14) -0.121(10) 0.205(13) -0.091(11)
C101 0.209(13) 0.247(14) 0.292(17) -0.013(13) 0.168(13) 0.048(12)
Cl1 0.1163(12) 0.1428(14) 0.0930(10) -0.0100(9) 0.0793(9) 0.0052(9)
O1 0.22(2) 0.166(16) 0.091(9) -0.025(10) 0.107(12) -0.030(15)
O2 0.35(4) 0.22(2) 0.21(3) -0.15(2) 0.09(3) 0.06(2)
O3 0.111(10) 0.29(3) 0.124(13) -0.021(14) 0.078(10) -0.002(12)
O4 0.188(17) 0.224(19) 0.136(12) 0.060(12) 0.074(12) -0.092(14)
O11 0.29(2) 0.38(3) 0.39(3) -0.13(2) 0.31(2) -0.06(2)
O12 0.212(16) 0.275(18) 0.29(2) -0.106(17) 0.171(18) 0.035(13)
O13 0.37(3) 0.30(2) 0.120(9) -0.101(12) 0.151(15) -0.15(2)
O14 0.56(4) 0.49(4) 0.38(3) 0.34(3) 0.38(4) 0.39(4)

_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 2.164(3) . ?
Fe1 N1 2.194(3) 2 ?
Fe1 N3 2.212(3) . ?
Fe1 Fe1 9.214(5) 7_556 ?
Fe1 Fe1 9.381(2) 5 ?
Fe1 Fe1 13.068(3) 2_565 ?
Fe1 Fe1 13.566(4) 8_445 ?
N1 C1 1.321(5) . ?
N1 C5 1.352(5) . ?
N2 C8 1.326(5) . ?
N2 C6 1.378(5) . ?
N3 C9 1.346(5) . ?
N3 C13 1.339(5) . ?
N4 C8 1.349(5) . ?
N4 C7 1.371(6) . ?
N4 H4 0.8600 . ?
C1 C2 1.365(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 C30 1.505(5) . ?
C4 C5 1.380(5) . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.358(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.459(5) . ?
C9 C10 1.371(6) . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C30 C30 1.522(8) 7_546 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O100 C100 1.486(14) . ?
O100 O11 3.02(2) . ?
O100 H100 0.8200 . ?
C100 C101 1.391(15) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
Cl1 O12 1.296(10) . ?
Cl1 O1 1.289(11) . ?
Cl1 O11 1.330(13) . ?
Cl1 O2 1.226(16) . ?
Cl1 O13 1.310(11) . ?
Cl1 O3 1.430(14) . ?
Cl1 O4 1.471(11) . ?
Cl1 O14 1.268(15) . ?

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 N2 163.66(17) . 2 ?
N2 Fe1 N1 96.96(12) . . ?
N2 Fe1 N1 95.22(12) 2 . ?
N2 Fe1 N3 76.26(11) . . ?
N2 Fe1 N3 92.64(12) 2 . ?
N1 Fe1 N3 169.42(11) 2 . ?
N1 Fe1 N3 91.33(11) . . ?
N1 Fe1 N1 83.36(11) . 2 ?
N2 Fe1 N3 92.64(12) . 2 ?
N2 Fe1 N3 76.26(11) 2 2 ?
N1 Fe1 N3 91.33(11) 2 2 ?
N1 Fe1 N3 169.42(11) . 2 ?
N3 Fe1 N3 95.28(15) . 2 ?
N2 Fe1 Fe1 89.25(9) . 7_556 ?
N2 Fe1 Fe1 85.90(9) 2 7_556 ?
N1 Fe1 Fe1 149.00(8) 2 7_556 ?
N1 Fe1 Fe1 65.62(8) . 7_556 ?
N3 Fe1 Fe1 27.38(7) . 7_556 ?
N3 Fe1 Fe1 119.15(8) 2 7_556 ?
N2 Fe1 Fe1 163.44(8) . 5 ?
N2 Fe1 Fe1 32.48(8) 2 5 ?
N1 Fe1 Fe1 69.68(9) 2 5 ?
N1 Fe1 Fe1 75.13(9) . 5 ?
N3 Fe1 Fe1 117.86(8) . 5 ?
N3 Fe1 Fe1 94.44(8) 2 5 ?
Fe1 Fe1 Fe1 100.28(3) 7_556 5 ?
N2 Fe1 Fe1 81.83(8) . 2_565 ?
N2 Fe1 Fe1 81.83(8) 2 2_565 ?
N1 Fe1 Fe1 138.31(8) 2 2_565 ?
N1 Fe1 Fe1 138.31(8) . 2_565 ?
N3 Fe1 Fe1 47.64(8) . 2_565 ?
N3 Fe1 Fe1 47.64(8) 2 2_565 ?
Fe1 Fe1 Fe1 72.691(12) 7_556 2_565 ?
Fe1 Fe1 Fe1 113.847(9) 5 2_565 ?
N2 Fe1 Fe1 95.07(8) . 8_445 ?
N2 Fe1 Fe1 97.35(9) 2 8_445 ?
N1 Fe1 Fe1 1.30(8) 2 8_445 ?
N1 Fe1 Fe1 82.12(8) . 8_445 ?
N3 Fe1 Fe1 168.49(8) . 8_445 ?
N3 Fe1 Fe1 92.63(8) 2 8_445 ?
Fe1 Fe1 Fe1 147.735(13) 7_556 8_445 ?
Fe1 Fe1 Fe1 69.681(18) 5 8_445 ?
Fe1 Fe1 Fe1 139.574(17) 2_565 8_445 ?
N2 Fe1 Fe1 97.35(9) . 7_546 ?
N2 Fe1 Fe1 95.07(8) 2 7_546 ?
N1 Fe1 Fe1 82.12(8) 2 7_546 ?
N3 Fe1 Fe1 92.63(8) . 7_546 ?
N3 Fe1 Fe1 168.49(8) 2 7_546 ?
Fe1 Fe1 Fe1 66.88(3) 7_556 7_546 ?
Fe1 Fe1 Fe1 74.44(3) 5 7_546 ?
Fe1 Fe1 Fe1 139.574(17) 2_565 7_546 ?
Fe1 Fe1 Fe1 80.85(3) 8_445 7_546 ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Fe1 122.7(3) . . ?
C5 N1 Fe1 118.8(3) . . ?
C8 N2 C6 106.2(3) . . ?
C8 N2 Fe1 112.6(2) . . ?
C6 N2 Fe1 141.1(3) . . ?
C9 N3 C13 117.7(3) . . ?
C9 N3 Fe1 115.4(2) . . ?
C13 N3 Fe1 126.7(3) . . ?
C9 N3 C11 108.0(2) . 7_556 ?
C13 N3 C11 56.9(2) . 7_556 ?
Fe1 N3 C11 103.48(11) . 7_556 ?
C9 N3 N3 89.3(2) . 7_556 ?
C13 N3 N3 47.7(2) . 7_556 ?
Fe1 N3 N3 131.57(12) . 7_556 ?
C8 N4 C7 106.7(4) . . ?
C8 N4 O100 159.3(2) . 6_566 ?
C7 N4 O100 93.9(3) . 6_566 ?
C8 N4 H4 126.6 . . ?
C7 N4 H4 126.6 . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 O13 53.1(3) . 7_556 ?
C2 C1 O13 77.7(4) . 7_556 ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
O13 C1 H1 148.6 7_556 . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 C30 120.3(4) . . ?
C2 C3 C30 122.2(4) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 N2 108.7(4) . . ?
C7 C6 H6 125.6 . . ?
N2 C6 H6 125.6 . . ?
C6 C7 N4 107.2(4) . . ?
C6 C7 H7 126.4 . . ?
N4 C7 H7 126.4 . . ?
N2 C8 N4 111.2(3) . . ?
N2 C8 C9 122.7(3) . . ?
N4 C8 C9 126.2(4) . . ?
N3 C9 C10 122.1(4) . . ?
N3 C9 C8 113.0(3) . . ?
C10 C9 C8 124.9(4) . . ?
N3 C9 C12 72.1(2) . 7_556 ?
C10 C9 C12 76.7(3) . 7_556 ?
C8 C9 C12 122.9(2) . 7_556 ?
N3 C9 C9 65.16(19) . 7_556 ?
C10 C9 C9 68.1(3) . 7_556 ?
C8 C9 C9 144.2(2) . 7_556 ?
C11 C10 C9 119.2(4) . . ?
C11 C10 C13 57.3(3) . 7_556 ?
C9 C10 C13 103.3(3) . 7_556 ?
C11 C10 C10 50.8(3) . 7_556 ?
C9 C10 C10 85.9(3) . 7_556 ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C13 C10 H10 107.8 7_556 . ?
C10 C10 H10 134.0 7_556 . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 N3 72.1(3) . 7_556 ?
C10 C11 N3 122.2(4) . 7_556 ?
C12 C11 C11 53.5(3) . 7_556 ?
C10 C11 C11 101.6(3) . 7_556 ?
C12 C11 O12 172.1(4) . 6_566 ?
C10 C11 O12 58.4(3) . 6_566 ?
N3 C11 O12 102.41(13) 7_556 6_566 ?
C11 C11 O12 118.72(18) 7_556 6_566 ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N3 C11 H11 77.1 7_556 . ?
C11 C11 H11 112.9 7_556 . ?
O12 C11 H11 62.6 6_566 . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C12 90.2(4) . 7_556 ?
C13 C12 C12 83.3(3) . 7_556 ?
C11 C12 C13 80.0(3) . 7_556 ?
C13 C12 C13 104.5(3) . 7_556 ?
C11 C12 C9 107.7(3) . 7_556 ?
C13 C12 C9 103.2(3) . 7_556 ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C12 H12 96.4 7_556 . ?
C13 C12 H12 85.7 7_556 . ?
C9 C12 H12 58.2 7_556 . ?
N3 C13 C12 122.4(4) . . ?
N3 C13 C13 105.1(3) . 7_556 ?
C12 C13 C13 57.6(3) . 7_556 ?
N3 C13 C10 123.6(3) . 7_556 ?
C12 C13 C10 76.7(3) . 7_556 ?
N3 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C13 H13 106.6 7_556 . ?
C10 C13 H13 70.4 7_556 . ?
C3 C30 C30 110.1(4) . 7_546 ?
C3 C30 O1 112.3(3) . 6_556 ?
C30 C30 O1 108.2(4) 7_546 6_556 ?
C3 C30 H30A 109.6 . . ?
C30 C30 H30A 109.6 7_546 . ?
O1 C30 H30A 106.9 6_556 . ?
C3 C30 H30B 109.6 . . ?
C30 C30 H30B 109.6 7_546 . ?
H30A C30 H30B 108.2 . . ?
C100 O100 O4 102.3(9) . . ?
C100 O100 O11 82.5(6) . . ?
C100 O100 H100 109.5 . . ?
C101 C100 O100 112.0(9) . . ?
C101 C100 H10A 109.2 . . ?
O100 C100 H10A 109.2 . . ?
C101 C100 H10B 109.2 . . ?
O100 C100 H10B 109.2 . . ?
H10A C100 H10B 107.9 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O12 Cl1 O1 62.5(10) . . ?
O12 Cl1 O11 125.6(12) . . ?
O1 Cl1 O11 106.6(14) . . ?
O12 Cl1 O2 157(2) . . ?
O1 Cl1 O2 116.8(18) . . ?
O11 Cl1 O2 77(2) . . ?
O12 Cl1 O13 113.2(16) . . ?
O1 Cl1 O13 152.0(12) . . ?
O11 Cl1 O13 97.8(13) . . ?
O2 Cl1 O13 55.3(13) . . ?
O12 Cl1 O3 60.9(10) . . ?
O1 Cl1 O3 108.9(12) . . ?
O11 Cl1 O3 140.5(13) . . ?
O2 Cl1 O3 100.9(17) . . ?
O13 Cl1 O3 54.1(12) . . ?
O12 Cl1 O4 82.1(14) . . ?
O1 Cl1 O4 109.2(11) . . ?
O11 Cl1 O4 49.4(11) . . ?
O2 Cl1 O4 117(2) . . ?
O13 Cl1 O4 96.9(12) . . ?
O3 Cl1 O4 101.9(11) . . ?
O12 Cl1 O14 105.6(14) . . ?
O1 Cl1 O14 49.1(14) . . ?
O11 Cl1 O14 100.5(17) . . ?
O2 Cl1 O14 67.9(17) . . ?
O13 Cl1 O14 114(2) . . ?
O3 Cl1 O14 115.5(19) . . ?
O4 Cl1 O14 141(2) . . ?
Cl1 O4 O100 135.9(9) . . ?
Cl1 O11 O100 127.5(11) . . ?

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
N2 Fe1 N1 C1 -18.0(3) . . . . ?
N2 Fe1 N1 C1 151.1(3) 2 . . . ?
N1 Fe1 N1 C1 -112.5(3) 2 . . . ?
N3 Fe1 N1 C1 58.3(3) . . . . ?
N3 Fe1 N1 C1 -173.0(5) 2 . . . ?
Fe1 Fe1 N1 C1 68.0(3) 7_556 . . . ?
Fe1 Fe1 N1 C1 176.8(3) 5 . . . ?
Fe1 Fe1 N1 C1 67.5(3) 2_565 . . . ?
Fe1 Fe1 N1 C1 -112.2(3) 8_445 . . . ?
Fe1 Fe1 N1 C1 -126(4) 7_546 . . . ?
N2 Fe1 N1 C5 148.2(3) . . . . ?
N2 Fe1 N1 C5 -42.7(3) 2 . . . ?
N1 Fe1 N1 C5 53.8(3) 2 . . . ?
N3 Fe1 N1 C5 -135.4(3) . . . . ?
N3 Fe1 N1 C5 -6.7(8) 2 . . . ?
Fe1 Fe1 N1 C5 -125.8(3) 7_556 . . . ?
Fe1 Fe1 N1 C5 -16.9(3) 5 . . . ?
Fe1 Fe1 N1 C5 -126.2(3) 2_565 . . . ?
Fe1 Fe1 N1 C5 54.1(3) 8_445 . . . ?
Fe1 Fe1 N1 C5 41(4) 7_546 . . . ?
N2 Fe1 N2 C8 -48.7(2) 2 . . . ?
N1 Fe1 N2 C8 173.2(3) 2 . . . ?
N1 Fe1 N2 C8 89.3(3) . . . . ?
N3 Fe1 N2 C8 -0.4(2) . . . . ?
N3 Fe1 N2 C8 -95.2(3) 2 . . . ?
Fe1 Fe1 N2 C8 23.9(3) 7_556 . . . ?
Fe1 Fe1 N2 C8 149.5(2) 5 . . . ?
Fe1 Fe1 N2 C8 -48.7(2) 2_565 . . . ?
Fe1 Fe1 N2 C8 171.9(2) 8_445 . . . ?
Fe1 Fe1 N2 C8 90.5(3) 7_546 . . . ?
N2 Fe1 N2 C6 127.0(5) 2 . . . ?
N1 Fe1 N2 C6 -11.1(5) 2 . . . ?
N1 Fe1 N2 C6 -95.1(5) . . . . ?
N3 Fe1 N2 C6 175.3(5) . . . . ?
N3 Fe1 N2 C6 80.5(5) 2 . . . ?
Fe1 Fe1 N2 C6 -160.4(5) 7_556 . . . ?
Fe1 Fe1 N2 C6 -34.8(7) 5 . . . ?
Fe1 Fe1 N2 C6 127.0(5) 2_565 . . . ?
Fe1 Fe1 N2 C6 -12.4(5) 8_445 . . . ?
Fe1 Fe1 N2 C6 -93.8(5) 7_546 . . . ?
N2 Fe1 N3 C9 2.5(2) . . . . ?
N2 Fe1 N3 C9 170.4(2) 2 . . . ?
N1 Fe1 N3 C9 -34.5(7) 2 . . . ?
N1 Fe1 N3 C9 -94.3(3) . . . . ?
N3 Fe1 N3 C9 93.9(2) 2 . . . ?
Fe1 Fe1 N3 C9 -113.8(3) 7_556 . . . ?
Fe1 Fe1 N3 C9 -168.2(2) 5 . . . ?
Fe1 Fe1 N3 C9 93.9(2) 2_565 . . . ?
Fe1 Fe1 N3 C9 -39.3(5) 8_445 . . . ?
Fe1 Fe1 N3 C9 -94.4(2) 7_546 . . . ?
N2 Fe1 N3 C13 178.9(3) . . . . ?
N2 Fe1 N3 C13 -13.2(3) 2 . . . ?
N1 Fe1 N3 C13 141.9(5) 2 . . . ?
N1 Fe1 N3 C13 82.1(3) . . . . ?
N3 Fe1 N3 C13 -89.6(3) 2 . . . ?
Fe1 Fe1 N3 C13 62.6(3) 7_556 . . . ?
Fe1 Fe1 N3 C13 8.2(3) 5 . . . ?
Fe1 Fe1 N3 C13 -89.6(3) 2_565 . . . ?
Fe1 Fe1 N3 C13 137.1(3) 8_445 . . . ?
Fe1 Fe1 N3 C13 82.0(3) 7_546 . . . ?
N2 Fe1 N3 C11 120.32(14) . . . 7_556 ?
N2 Fe1 N3 C11 -71.81(13) 2 . . 7_556 ?
N1 Fe1 N3 C11 83.3(6) 2 . . 7_556 ?
N1 Fe1 N3 C11 23.48(13) . . . 7_556 ?
N3 Fe1 N3 C11 -148.24(15) 2 . . 7_556 ?
Fe1 Fe1 N3 C11 4.04(12) 7_556 . . 7_556 ?
Fe1 Fe1 N3 C11 -50.38(12) 5 . . 7_556 ?
Fe1 Fe1 N3 C11 -148.24(15) 2_565 . . 7_556 ?
Fe1 Fe1 N3 C11 78.5(4) 8_445 . . 7_556 ?
Fe1 Fe1 N3 C11 23.39(10) 7_546 . . 7_556 ?
N2 Fe1 N3 N3 116.29(18) . . . 7_556 ?
N2 Fe1 N3 N3 -75.85(17) 2 . . 7_556 ?
N1 Fe1 N3 N3 79.2(6) 2 . . 7_556 ?
N1 Fe1 N3 N3 19.45(18) . . . 7_556 ?
N3 Fe1 N3 N3 -152.3(2) 2 . . 7_556 ?
Fe1 Fe1 N3 N3 0.0 7_556 . . 7_556 ?
Fe1 Fe1 N3 N3 -54.42(18) 5 . . 7_556 ?
Fe1 Fe1 N3 N3 -152.3(2) 2_565 . . 7_556 ?
Fe1 Fe1 N3 N3 74.5(4) 8_445 . . 7_556 ?
Fe1 Fe1 N3 N3 19.36(15) 7_546 . . 7_556 ?
C5 N1 C1 C2 -0.5(6) . . . . ?
Fe1 N1 C1 C2 166.0(3) . . . . ?
C5 N1 C1 O13 35.7(3) . . . 7_556 ?
Fe1 N1 C1 O13 -157.8(4) . . . 7_556 ?
N1 C1 C2 C3 1.1(6) . . . . ?
O13 C1 C2 C3 -27.8(4) 7_556 . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C30 176.6(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C30 C3 C4 C5 -177.9(4) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
Fe1 N1 C5 C4 -167.9(3) . . . . ?
C3 C4 C5 N1 1.5(7) . . . . ?
C8 N2 C6 C7 0.0(6) . . . . ?
Fe1 N2 C6 C7 -175.9(4) . . . . ?
N2 C6 C7 N4 0.2(7) . . . . ?
C8 N4 C7 C6 -0.3(6) . . . . ?
O100 N4 C7 C6 177.1(4) 6_566 . . . ?
C6 N2 C8 N4 -0.1(5) . . . . ?
Fe1 N2 C8 N4 177.1(3) . . . . ?
C6 N2 C8 C9 -178.8(4) . . . . ?
Fe1 N2 C8 C9 -1.7(4) . . . . ?
C7 N4 C8 N2 0.3(5) . . . . ?
O100 N4 C8 N2 -172.3(5) 6_566 . . . ?
C7 N4 C8 C9 178.9(4) . . . . ?
O100 N4 C8 C9 6.3(10) 6_566 . . . ?
C13 N3 C9 C10 -1.0(6) . . . . ?
Fe1 N3 C9 C10 175.8(3) . . . . ?
C11 N3 C9 C10 60.5(4) 7_556 . . . ?
N3 N3 C9 C10 39.0(4) 7_556 . . . ?
C13 N3 C9 C8 179.3(3) . . . . ?
Fe1 N3 C9 C8 -3.9(4) . . . . ?
C11 N3 C9 C8 -119.2(3) 7_556 . . . ?
N3 N3 C9 C8 -140.7(3) 7_556 . . . ?
C13 N3 C9 C12 -61.8(3) . . . 7_556 ?
Fe1 N3 C9 C12 114.97(19) . . . 7_556 ?
C11 N3 C9 C12 -0.26(11) 7_556 . . 7_556 ?
N3 N3 C9 C12 -21.81(6) 7_556 . . 7_556 ?
C13 N3 C9 C9 -40.0(3) . . . 7_556 ?
Fe1 N3 C9 C9 136.8(2) . . . 7_556 ?
C11 N3 C9 C9 21.55(9) 7_556 . . 7_556 ?
N3 N3 C9 C9 0.0 7_556 . . 7_556 ?
N2 C8 C9 N3 3.8(5) . . . . ?
N4 C8 C9 N3 -174.7(4) . . . . ?
N2 C8 C9 C10 -175.8(4) . . . . ?
N4 C8 C9 C10 5.6(6) . . . . ?
N2 C8 C9 C12 -79.1(4) . . . 7_556 ?
N4 C8 C9 C12 102.4(4) . . . 7_556 ?
N2 C8 C9 C9 -75.0(6) . . . 7_556 ?
N4 C8 C9 C9 106.5(5) . . . 7_556 ?
N3 C9 C10 C11 2.1(7) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C12 C9 C10 C11 60.7(5) 7_556 . . . ?
C9 C9 C10 C11 40.1(4) 7_556 . . . ?
N3 C9 C10 C13 -57.7(4) . . . 7_556 ?
C8 C9 C10 C13 122.0(3) . . . 7_556 ?
C12 C9 C10 C13 0.90(12) 7_556 . . 7_556 ?
C9 C9 C10 C13 -19.72(9) 7_556 . . 7_556 ?
N3 C9 C10 C10 -38.0(4) . . . 7_556 ?
C8 C9 C10 C10 141.7(3) . . . 7_556 ?
C12 C9 C10 C10 20.62(8) 7_556 . . 7_556 ?
C9 C9 C10 C10 0.0 7_556 . . 7_556 ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C13 C10 C11 C12 86.0(5) 7_556 . . . ?
C10 C10 C11 C12 54.5(4) 7_556 . . . ?
C9 C10 C11 N3 -87.7(5) . . . 7_556 ?
C13 C10 C11 N3 -0.33(13) 7_556 . . 7_556 ?
C10 C10 C11 N3 -31.84(16) 7_556 . . 7_556 ?
C9 C10 C11 C11 -55.9(5) . . . 7_556 ?
C13 C10 C11 C11 31.52(13) 7_556 . . 7_556 ?
C10 C10 C11 C11 0.0 7_556 . . 7_556 ?
C9 C10 C11 O12 -172.6(6) . . . 6_566 ?
C13 C10 C11 O12 -85.2(3) 7_556 . . 6_566 ?
C10 C10 C11 O12 -116.7(2) 7_556 . . 6_566 ?
C10 C11 C12 C13 -0.2(8) . . . . ?
N3 C11 C12 C13 117.2(5) 7_556 . . . ?
C11 C11 C12 C13 82.4(4) 7_556 . . . ?
C10 C11 C12 C12 -82.7(5) . . . 7_556 ?
N3 C11 C12 C12 34.75(11) 7_556 . . 7_556 ?
C11 C11 C12 C12 0.0 7_556 . . 7_556 ?
N3 C11 C12 C13 16.11(8) 7_556 . . 7_556 ?
C11 C11 C12 C13 -18.64(13) 7_556 . . 7_556 ?
C10 C11 C12 C9 -117.2(5) . . . 7_556 ?
N3 C11 C12 C9 0.26(11) 7_556 . . 7_556 ?
C11 C11 C12 C9 -34.50(12) 7_556 . . 7_556 ?
C9 N3 C13 C12 -0.8(6) . . . . ?
Fe1 N3 C13 C12 -177.1(3) . . . . ?
C11 N3 C13 C12 -95.1(4) 7_556 . . . ?
N3 N3 C13 C12 -61.0(4) 7_556 . . . ?
C9 N3 C13 C13 60.2(4) . . . 7_556 ?
Fe1 N3 C13 C13 -116.1(2) . . . 7_556 ?
C11 N3 C13 C13 -34.10(12) 7_556 . . 7_556 ?
N3 N3 C13 C13 0.0 7_556 . . 7_556 ?
C9 N3 C13 C10 94.7(3) . . . 7_556 ?
Fe1 N3 C13 C10 -81.7(3) . . . 7_556 ?
C11 N3 C13 C10 0.34(13) 7_556 . . 7_556 ?
N3 N3 C13 C10 34.45(14) 7_556 . . 7_556 ?
C11 C12 C13 N3 1.3(7) . . . . ?
C12 C12 C13 N3 87.9(4) 7_556 . . . ?
C13 C12 C13 N3 87.9(4) 7_556 . . . ?
C9 C12 C13 N3 120.6(4) 7_556 . . . ?
C11 C12 C13 C13 -86.5(5) . . . 7_556 ?
C12 C12 C13 C13 0.0 7_556 . . 7_556 ?
C9 C12 C13 C13 32.77(11) 7_556 . . 7_556 ?
C11 C12 C13 C10 -120.2(5) . . . 7_556 ?
C12 C12 C13 C10 -33.66(12) 7_556 . . 7_556 ?
C13 C12 C13 C10 -33.66(12) 7_556 . . 7_556 ?
C9 C12 C13 C10 -0.89(12) 7_556 . . 7_556 ?
C4 C3 C30 C30 93.4(6) . . . 7_546 ?
C2 C3 C30 C30 -83.5(6) . . . 7_546 ?
C4 C3 C30 O1 -145.9(4) . . . 6_556 ?
C2 C3 C30 O1 37.1(4) . . . 6_556 ?
O4 O100 C100 C101 178.4(11) . . . . ?
O11 O100 C100 C101 166.8(14) . . . . ?
O12 Cl1 O4 O100 -101(2) . . . . ?
O1 Cl1 O4 O100 -44(3) . . . . ?
O11 Cl1 O4 O100 51.7(18) . . . . ?
O2 Cl1 O4 O100 92(3) . . . . ?
O13 Cl1 O4 O100 146(3) . . . . ?
O3 Cl1 O4 O100 -159(2) . . . . ?
O14 Cl1 O4 O100 4(4) . . . . ?
C100 O100 O4 Cl1 -73(3) . . . . ?
O11 O100 O4 Cl1 -42.3(14) . . . . ?
O12 Cl1 O11 O100 -6(3) . . . . ?
O1 Cl1 O11 O100 62(2) . . . . ?
O2 Cl1 O11 O100 176(2) . . . . ?
O13 Cl1 O11 O100 -131.8(18) . . . . ?
O3 Cl1 O11 O100 -92(2) . . . . ?
O4 Cl1 O11 O100 -39.3(12) . . . . ?
O14 Cl1 O11 O100 112(3) . . . . ?
C100 O100 O11 Cl1 -170(2) . . . . ?
O4 O100 O11 Cl1 40.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.061

data_Matouzenko_compound3
_database_code_depnum_ccdc_archive 'CCDC 625062'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl2 Fe1 N8 O9'
_chemical_formula_weight         773.37

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'
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   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.897(2)
_cell_length_b                   13.968(2)
_cell_length_c                   16.456(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 133.195(5)
_cell_angle_gamma                90.00
_cell_volume                     3836.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4875
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         23.48
_reflns_number_total             2815
_reflns_number_gt                1579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       DENZO(Otwinowski&Minor,1997)
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELX97'

_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^)+(0.1956P)^2^+6.1460P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2815
_refine_ls_number_parameters     241
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.3278
_refine_ls_wR_factor_gt          0.2652
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.0000 0.13739(10) 0.2500 0.0737(7) Uani 1 2 d S . .
N1 N 0.0867(4) 0.0221(4) 0.3268(6) 0.0813(18) Uani 1 1 d . . .
N2 N -0.0092(5) 0.1614(5) 0.1100(7) 0.097(2) Uani 1 1 d . . .
N3 N 0.0917(4) 0.2487(4) 0.3163(6) 0.0751(17) Uani 1 1 d . . .
N4 N 0.0275(6) 0.2569(8) 0.0449(9) 0.134(3) Uani 1 1 d . . .
H4A H 0.0518 0.3007 0.0408 0.29(11) Uiso 1 1 calc R . .
C1 C 0.1330(5) 0.0060(6) 0.3078(7) 0.091(3) Uani 1 1 d . . .
H1 H 0.1324 0.0503 0.2650 0.109 Uiso 1 1 calc R . .
C2 C 0.1829(5) -0.0734(6) 0.3478(7) 0.095(3) Uani 1 1 d . . .
H2 H 0.2134 -0.0823 0.3301 0.113 Uiso 1 1 calc R . .
C3 C 0.1865(5) -0.1397(5) 0.4148(7) 0.084(2) Uani 1 1 d . . .
C4 C 0.1382(6) -0.1218(6) 0.4364(9) 0.104(3) Uani 1 1 d . . .
H4 H 0.1383 -0.1637 0.4804 0.124 Uiso 1 1 calc R . .
C5 C 0.0904(5) -0.0416(6) 0.3922(8) 0.099(3) Uani 1 1 d . . .
H5 H 0.0590 -0.0306 0.4081 0.119 Uiso 1 1 calc R . .
C30 C 0.2410(5) -0.2200(6) 0.4617(8) 0.101(3) Uani 1 1 d . . .
H30 H 0.2658 -0.2304 0.4355 0.121 Uiso 1 1 calc R . .
C6 C -0.0516(6) 0.1387(8) 0.0021(9) 0.116(3) Uani 1 1 d . . .
H6 H -0.0877 0.0881 -0.0350 0.138 Uiso 1 1 calc R . .
C7 C -0.0357(10) 0.1976(11) -0.0454(13) 0.153(5) Uani 1 1 d . . .
H7 H -0.0599 0.1993 -0.1194 0.189 Uiso 1 1 calc R . .
C8 C 0.0428(6) 0.2332(7) 0.1367(9) 0.101(3) Uani 1 1 d . . .
C9 C 0.0994(5) 0.2790(6) 0.2484(8) 0.087(2) Uani 1 1 d . . .
C10 C 0.1529(7) 0.3483(7) 0.2754(11) 0.110(3) Uani 1 1 d . . .
H10 H 0.1565 0.3669 0.2247 0.132 Uiso 1 1 calc R . .
C11 C 0.1996(7) 0.3882(8) 0.3766(12) 0.127(4) Uani 1 1 d . . .
H11 H 0.2362 0.4355 0.3972 0.153 Uiso 1 1 calc R . .
C12 C 0.1933(6) 0.3595(7) 0.4492(11) 0.125(4) Uani 1 1 d . . .
H12 H 0.2255 0.3867 0.5198 0.150 Uiso 1 1 calc R . .
C13 C 0.1379(5) 0.2887(6) 0.4161(8) 0.100(3) Uani 1 1 d . . .
H13 H 0.1332 0.2690 0.4655 0.120 Uiso 1 1 calc R . .
Cl1 Cl -0.2312(3) 0.3952(3) -0.2423(4) 0.1578(15) Uani 1 1 d . . .
O1 O -0.1896(8) 0.3884(10) -0.2762(11) 0.226(5) Uiso 1 1 d . A .
O2 O -0.2939(17) 0.4710(18) -0.3190(17) 0.219(8) Uani 0.62(2) 1 d P A 1
O3 O -0.1776(14) 0.4198(16) -0.1272(16) 0.219(8) Uani 0.62(2) 1 d P A 1
O4 O -0.2676(14) 0.3065(16) -0.2856(15) 0.219(8) Uani 0.62(2) 1 d P A 1
O12 O -0.326(3) 0.398(3) -0.342(4) 0.229(15) Uani 0.38(2) 1 d P A 2
O13 O -0.251(3) 0.335(2) -0.199(4) 0.229(15) Uani 0.38(2) 1 d P A 2
O14 O -0.225(3) 0.492(3) -0.221(4) 0.229(15) Uani 0.38(2) 1 d P A 2
O100 O 0.1008(8) 0.4017(11) 0.0247(11) 0.137(5) Uani 0.50 1 d PD . .
H100 H 0.1174 0.4509 0.0618 0.205 Uiso 0.50 1 calc R . .
C101 C 0.009(2) 0.506(3) -0.131(3) 0.56(9) Uani 0.50 1 d PD . .
H10A H -0.0361 0.4933 -0.2082 0.740 Uiso 0.50 1 calc R . .
H10B H 0.0337 0.5652 -0.1235 0.740 Uiso 0.50 1 calc R . .
H10C H -0.0094 0.5123 -0.0929 0.740 Uiso 0.50 1 calc R . .
C100 C 0.0697(17) 0.4242(17) -0.0787(15) 0.26(2) Uani 0.50 1 d PD . .
H10D H 0.0437 0.3682 -0.1263 0.307 Uiso 0.50 1 calc R . .
H10E H 0.1128 0.4427 -0.0741 0.307 Uiso 0.50 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 0.0620(10) 0.0515(9) 0.0838(12) 0.000 0.0406(8) 0.000
N1 0.075(4) 0.055(4) 0.095(5) 0.011(3) 0.051(4) 0.006(3)
N2 0.114(6) 0.070(4) 0.110(6) -0.008(4) 0.077(5) -0.007(4)
N3 0.071(4) 0.057(4) 0.087(4) 0.001(3) 0.050(4) -0.004(3)
N4 0.151(8) 0.126(8) 0.128(8) -0.011(6) 0.096(7) -0.027(7)
C1 0.070(5) 0.074(5) 0.099(6) -0.001(5) 0.046(5) 0.005(4)
C2 0.085(5) 0.075(5) 0.113(6) 0.005(5) 0.063(5) 0.014(4)
C3 0.073(5) 0.055(5) 0.100(6) 0.004(4) 0.051(5) 0.008(4)
C4 0.099(6) 0.066(5) 0.128(7) 0.023(5) 0.071(6) 0.019(5)
C5 0.090(6) 0.070(5) 0.131(7) 0.015(5) 0.074(6) 0.020(4)
C30 0.093(6) 0.068(6) 0.117(8) 0.002(4) 0.063(6) 0.015(5)
C6 0.116(7) 0.099(7) 0.093(7) -0.029(6) 0.056(6) -0.012(6)
C7 0.217(15) 0.125(10) 0.136(10) -0.018(9) 0.128(11) -0.023(10)
C8 0.112(7) 0.085(6) 0.114(7) 0.009(6) 0.080(7) 0.007(5)
C9 0.074(5) 0.061(5) 0.102(6) -0.001(5) 0.051(5) 0.001(4)
C10 0.123(8) 0.083(6) 0.141(9) -0.013(6) 0.097(8) -0.024(6)
C11 0.107(8) 0.107(8) 0.160(11) -0.008(8) 0.089(8) -0.034(6)
C12 0.097(7) 0.100(8) 0.115(8) -0.025(6) 0.048(6) -0.025(6)
C13 0.081(6) 0.086(6) 0.094(6) -0.010(5) 0.045(5) -0.008(5)
Cl1 0.215(4) 0.143(3) 0.188(4) -0.018(3) 0.166(4) -0.019(3)
O2 0.295(15) 0.170(12) 0.161(10) -0.013(8) 0.144(10) -0.003(11)
O3 0.295(15) 0.170(12) 0.161(10) -0.013(8) 0.144(10) -0.003(11)
O4 0.295(15) 0.170(12) 0.161(10) -0.013(8) 0.144(10) -0.003(11)
O12 0.30(3) 0.16(2) 0.34(4) -0.082(17) 0.26(3) -0.082(17)
O13 0.30(3) 0.16(2) 0.34(4) -0.082(17) 0.26(3) -0.082(17)
O14 0.30(3) 0.16(2) 0.34(4) -0.082(17) 0.26(3) -0.082(17)
O100 0.154(13) 0.147(13) 0.125(11) 0.029(10) 0.102(11) -0.029(11)
C101 0.21(4) 0.52(11) 0.92(17) -0.49(13) 0.37(8) -0.15(6)
C100 0.19(3) 0.12(2) 0.27(4) 0.04(3) 0.09(3) -0.03(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.167(6) 2 ?
Fe1 N2 2.191(8) 2 ?
Fe1 N3 2.209(6) . ?
Fe1 Fe1 8.928(2) 7_556 ?
Fe1 Fe1 13.672(4) 8_445 ?
Fe1 Fe1 16.711(2) 1_454 ?
N1 C1 1.316(11) . ?
N1 C5 1.353(11) . ?
N2 C6 1.355(12) . ?
N2 C8 1.379(12) . ?
N3 C9 1.315(11) . ?
N3 C13 1.323(10) . ?
N3 C11 4.355(15) 7_556 ?
N4 C8 1.338(12) . ?
N4 C7 1.429(16) . ?
N4 H4A 0.8600 . ?
C1 C2 1.392(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(13) . ?
C3 C30 1.447(11) . ?
C4 C5 1.374(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C30 C30 1.322(18) 7_546 ?
C30 H30 0.9300 . ?
C6 C7 1.346(16) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.486(13) . ?
C9 C10 1.374(12) . ?
C10 C11 1.338(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(13) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
Cl1 O13 1.36(4) . ?
Cl1 O14 1.37(3) . ?
Cl1 O4 1.39(2) . ?
Cl1 O1 1.397(14) . ?
Cl1 O3 1.424(18) . ?
Cl1 O2 1.51(2) . ?
Cl1 O12 1.59(5) . ?
O100 C100 1.357(5) . ?
O100 C101 2.39(4) . ?
O100 H100 0.820(15) . ?
C101 C100 1.539(5) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?

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
N1 Fe1 N1 84.0(3) 2 . ?
N1 Fe1 N2 96.8(3) 2 2 ?
N1 Fe1 N2 96.3(3) . 2 ?
N1 Fe1 N2 96.3(3) 2 . ?
N1 Fe1 N2 96.8(3) . . ?
N2 Fe1 N2 162.4(4) 2 . ?
N1 Fe1 N3 173.0(3) 2 . ?
N1 Fe1 N3 93.1(2) . . ?
N2 Fe1 N3 89.9(3) 2 . ?
N2 Fe1 N3 77.7(3) . . ?
N1 Fe1 N3 93.1(2) 2 2 ?
N1 Fe1 N3 173.0(3) . 2 ?
N2 Fe1 N3 77.7(3) 2 2 ?
N2 Fe1 N3 89.9(3) . 2 ?
N3 Fe1 N3 90.5(3) . 2 ?
N1 Fe1 Fe1 152.15(17) 2 7_556 ?
N1 Fe1 Fe1 68.87(17) . 7_556 ?
N2 Fe1 Fe1 80.6(2) 2 7_556 ?
N2 Fe1 Fe1 93.1(2) . 7_556 ?
N3 Fe1 Fe1 27.26(16) . 7_556 ?
N3 Fe1 Fe1 113.14(16) 2 7_556 ?
N1 Fe1 Fe1 6.0(2) 2 8_445 ?
N1 Fe1 Fe1 79.52(17) . 8_445 ?
N2 Fe1 Fe1 101.09(19) 2 8_445 ?
N2 Fe1 Fe1 92.9(2) . 8_445 ?
N3 Fe1 Fe1 167.32(18) . 8_445 ?
N3 Fe1 Fe1 97.96(15) 2 8_445 ?
Fe1 Fe1 Fe1 148.30(2) 7_556 8_445 ?
N1 Fe1 Fe1 79.52(17) 2 8_546 ?
N1 Fe1 Fe1 6.0(2) . 8_546 ?
N2 Fe1 Fe1 92.9(2) 2 8_546 ?
N2 Fe1 Fe1 101.09(19) . 8_546 ?
N3 Fe1 Fe1 97.96(15) . 8_546 ?
N3 Fe1 Fe1 167.32(18) 2 8_546 ?
Fe1 Fe1 Fe1 72.96(3) 7_556 8_546 ?
Fe1 Fe1 Fe1 75.34(4) 8_445 8_546 ?
N1 Fe1 Fe1 48.32(17) 2 1_454 ?
N1 Fe1 Fe1 131.68(17) . 1_454 ?
N2 Fe1 Fe1 96.7(2) 2 1_454 ?
N2 Fe1 Fe1 83.3(2) . 1_454 ?
N3 Fe1 Fe1 133.23(16) . 1_454 ?
N3 Fe1 Fe1 46.77(16) 2 1_454 ?
Fe1 Fe1 Fe1 159.37(2) 7_556 1_454 ?
Fe1 Fe1 Fe1 52.330(18) 8_445 1_454 ?
Fe1 Fe1 Fe1 127.670(18) 8_546 1_454 ?
C1 N1 C5 117.1(7) . . ?
C1 N1 Fe1 123.6(6) . . ?
C5 N1 Fe1 119.1(6) . . ?
C6 N2 C8 106.0(9) . . ?
C6 N2 Fe1 144.0(8) . . ?
C8 N2 Fe1 109.6(6) . . ?
C9 N3 C13 117.4(7) . . ?
C9 N3 Fe1 116.2(5) . . ?
C13 N3 Fe1 126.3(6) . . ?
C9 N3 C11 116.7(5) . 7_556 ?
C13 N3 C11 55.6(5) . 7_556 ?
Fe1 N3 C11 100.5(2) . 7_556 ?
C8 N4 C7 109.1(11) . . ?
C8 N4 H4A 125.4 . . ?
C7 N4 H4A 125.4 . . ?
N1 C1 C2 123.9(9) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.1(9) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 116.9(7) . . ?
C4 C3 C30 123.2(9) . . ?
C2 C3 C30 119.8(8) . . ?
C5 C4 C3 119.5(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.5(9) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C30 C30 C3 126.4(12) 7_546 . ?
C30 C30 H30 116.8 7_546 . ?
C3 C30 H30 116.8 . . ?
C7 C6 N2 112.5(11) . . ?
C7 C6 H6 123.8 . . ?
N2 C6 H6 123.8 . . ?
C6 C7 N4 103.5(12) . . ?
C6 C7 H7 128.2 . . ?
N4 C7 H7 128.2 . . ?
N4 C8 N2 108.6(9) . . ?
N4 C8 C9 128.6(10) . . ?
N2 C8 C9 122.6(9) . . ?
N3 C9 C10 124.1(9) . . ?
N3 C9 C8 113.7(8) . . ?
C10 C9 C8 122.2(10) . . ?
C11 C10 C9 118.1(11) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 118.9(10) . . ?
C11 C12 C9 116.8(8) . 7_556 ?
C13 C12 C9 96.9(7) . 7_556 ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C9 C12 H12 55.8 7_556 . ?
N3 C13 C12 121.7(10) . . ?
N3 C13 C10 124.5(5) . 7_556 ?
C12 C13 C10 82.9(6) . 7_556 ?
N3 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C10 C13 H13 63.0 7_556 . ?
O13 Cl1 O14 119(2) . . ?
O13 Cl1 O4 54.6(15) . . ?
O14 Cl1 O4 158(2) . . ?
O13 Cl1 O1 136.5(17) . . ?
O14 Cl1 O1 100.9(15) . . ?
O4 Cl1 O1 93.9(12) . . ?
O13 Cl1 O3 75(2) . . ?
O14 Cl1 O3 65(2) . . ?
O4 Cl1 O3 124.5(13) . . ?
O1 Cl1 O3 110.2(13) . . ?
O13 Cl1 O2 114(2) . . ?
O14 Cl1 O2 53(2) . . ?
O4 Cl1 O2 107.6(14) . . ?
O1 Cl1 O2 103.3(11) . . ?
O3 Cl1 O2 113.7(12) . . ?
O13 Cl1 O12 81(2) . . ?
O14 Cl1 O12 94(2) . . ?
O4 Cl1 O12 64.8(15) . . ?
O1 Cl1 O12 114.2(15) . . ?
O3 Cl1 O12 133.9(16) . . ?
C100 O100 H100 109.0(17) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 108.0 . . ?
O100 C100 C101 111.5(8) . . ?
O100 C100 H10D 109.3 . . ?
C101 C100 H10D 109.3 . . ?
O100 C100 H10E 109.3 . . ?
C101 C100 H10E 109.3 . . ?
H10D C100 H10E 108.0 . . ?

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
N1 Fe1 N1 C1 115.6(7) 2 . . . ?
N2 Fe1 N1 C1 -148.2(6) 2 . . . ?
N2 Fe1 N1 C1 19.9(7) . . . . ?
N3 Fe1 N1 C1 -58.0(6) . . . . ?
Fe1 Fe1 N1 C1 -70.8(6) 7_556 . . . ?
Fe1 Fe1 N1 C1 111.6(6) 8_445 . . . ?
Fe1 Fe1 N1 C1 157(2) 8_546 . . . ?
Fe1 Fe1 N1 C1 107.0(6) 1_454 . . . ?
N1 Fe1 N1 C5 -59.6(6) 2 . . . ?
N2 Fe1 N1 C5 36.6(7) 2 . . . ?
N2 Fe1 N1 C5 -155.3(6) . . . . ?
N3 Fe1 N1 C5 126.8(6) . . . . ?
Fe1 Fe1 N1 C5 114.0(6) 7_556 . . . ?
Fe1 Fe1 N1 C5 -63.6(6) 8_445 . . . ?
Fe1 Fe1 N1 C5 -18.5(14) 8_546 . . . ?
Fe1 Fe1 N1 C5 -68.2(7) 1_454 . . . ?
N1 Fe1 N2 C6 9.6(11) 2 . . . ?
N1 Fe1 N2 C6 94.3(11) . . . . ?
N2 Fe1 N2 C6 -128.1(11) 2 . . . ?
N3 Fe1 N2 C6 -174.0(11) . . . . ?
N3 Fe1 N2 C6 -83.4(11) 2 . . . ?
Fe1 Fe1 N2 C6 163.4(11) 7_556 . . . ?
Fe1 Fe1 N2 C6 14.5(11) 8_445 . . . ?
Fe1 Fe1 N2 C6 90.1(11) 8_546 . . . ?
Fe1 Fe1 N2 C6 -37.0(11) 1_454 . . . ?
N1 Fe1 N2 C8 -178.9(6) 2 . . . ?
N1 Fe1 N2 C8 -94.2(6) . . . . ?
N2 Fe1 N2 C8 43.4(5) 2 . . . ?
N3 Fe1 N2 C8 -2.6(6) . . . . ?
N3 Fe1 N2 C8 88.0(6) 2 . . . ?
Fe1 Fe1 N2 C8 -25.2(6) 7_556 . . . ?
Fe1 Fe1 N2 C8 -174.0(6) 8_445 . . . ?
Fe1 Fe1 N2 C8 -98.4(6) 8_546 . . . ?
Fe1 Fe1 N2 C8 134.4(6) 1_454 . . . ?
N1 Fe1 N3 C9 97.0(6) . . . . ?
N2 Fe1 N3 C9 -166.7(6) 2 . . . ?
N2 Fe1 N3 C9 0.8(5) . . . . ?
N3 Fe1 N3 C9 -89.0(6) 2 . . . ?
Fe1 Fe1 N3 C9 123.9(8) 7_556 . . . ?
Fe1 Fe1 N3 C9 43.3(11) 8_445 . . . ?
Fe1 Fe1 N3 C9 100.5(5) 8_546 . . . ?
Fe1 Fe1 N3 C9 -67.6(6) 1_454 . . . ?
N1 Fe1 N3 C13 -84.5(7) . . . . ?
N2 Fe1 N3 C13 11.8(7) 2 . . . ?
N2 Fe1 N3 C13 179.2(7) . . . . ?
N3 Fe1 N3 C13 89.5(7) 2 . . . ?
Fe1 Fe1 N3 C13 -57.7(6) 7_556 . . . ?
Fe1 Fe1 N3 C13 -138.2(8) 8_445 . . . ?
Fe1 Fe1 N3 C13 -81.1(6) 8_546 . . . ?
Fe1 Fe1 N3 C13 110.9(6) 1_454 . . . ?
N1 Fe1 N3 C11 -29.8(3) . . . 7_556 ?
N2 Fe1 N3 C11 66.5(3) 2 . . 7_556 ?
N2 Fe1 N3 C11 -126.0(3) . . . 7_556 ?
N3 Fe1 N3 C11 144.2(4) 2 . . 7_556 ?
Fe1 Fe1 N3 C11 -2.9(3) 7_556 . . 7_556 ?
Fe1 Fe1 N3 C11 -83.5(8) 8_445 . . 7_556 ?
Fe1 Fe1 N3 C11 -26.4(3) 8_546 . . 7_556 ?
Fe1 Fe1 N3 C11 165.6(2) 1_454 . . 7_556 ?
C5 N1 C1 C2 2.1(12) . . . . ?
Fe1 N1 C1 C2 -173.2(6) . . . . ?
N1 C1 C2 C3 -1.7(13) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C1 C2 C3 C30 -176.9(8) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C30 C3 C4 C5 177.3(8) . . . . ?
C1 N1 C5 C4 -1.5(13) . . . . ?
Fe1 N1 C5 C4 174.0(7) . . . . ?
C3 C4 C5 N1 0.6(15) . . . . ?
C4 C3 C30 C30 -7.5(17) . . . 7_546 ?
C2 C3 C30 C30 169.8(12) . . . 7_546 ?
C8 N2 C6 C7 -6.0(13) . . . . ?
Fe1 N2 C6 C7 165.6(10) . . . . ?
N2 C6 C7 N4 5.2(15) . . . . ?
C8 N4 C7 C6 -2.3(15) . . . . ?
C7 N4 C8 N2 -1.2(13) . . . . ?
C7 N4 C8 C9 -175.7(10) . . . . ?
C6 N2 C8 N4 4.2(11) . . . . ?
Fe1 N2 C8 N4 -170.5(7) . . . . ?
C6 N2 C8 C9 179.1(8) . . . . ?
Fe1 N2 C8 C9 4.4(10) . . . . ?
C13 N3 C9 C10 0.9(12) . . . . ?
Fe1 N3 C9 C10 179.5(7) . . . . ?
C11 N3 C9 C10 -62.3(10) 7_556 . . . ?
C13 N3 C9 C8 -177.5(7) . . . . ?
Fe1 N3 C9 C8 1.1(9) . . . . ?
C11 N3 C9 C8 119.4(6) 7_556 . . . ?
N4 C8 C9 N3 169.9(9) . . . . ?
N2 C8 C9 N3 -3.9(12) . . . . ?
N4 C8 C9 C10 -8.4(15) . . . . ?
N2 C8 C9 C10 177.7(9) . . . . ?
N3 C9 C10 C11 -0.7(15) . . . . ?
C8 C9 C10 C11 177.5(9) . . . . ?
C9 C10 C11 C12 0.2(18) . . . . ?
C10 C11 C12 C13 -0.1(18) . . . . ?
C10 C11 C12 C9 115.6(10) . . . 7_556 ?
C9 N3 C13 C12 -0.7(12) . . . . ?
Fe1 N3 C13 C12 -179.1(7) . . . . ?
C11 N3 C13 C12 104.2(10) 7_556 . . . ?
C9 N3 C13 C10 -105.0(8) . . . 7_556 ?
Fe1 N3 C13 C10 76.6(8) . . . 7_556 ?
C11 N3 C13 C10 -0.1(3) 7_556 . . 7_556 ?
C11 C12 C13 N3 0.3(15) . . . . ?
C9 C12 C13 N3 -125.6(8) 7_556 . . . ?
C11 C12 C13 C10 126.7(11) . . . 7_556 ?
C9 C12 C13 C10 0.9(3) 7_556 . . 7_556 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        23.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.086