# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2009

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'K Nag'
_publ_contact_author_email       ICKN@IACS.RES.IN

_publ_section_title              
;
Methoxo-bridged diiron(III) complex of
m-xylylenebis-(acetylacetonate) showing remarkable thermal stability for
encapsulated dichloromethane
;
loop_
_publ_author_name
'K Nag'
'Papu Biswas'
'Supriya Dutta'
'Sujit K. Dutta'

# Attachment 'B818578F_1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 705788'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H48 Cl2 Fe2 O10'
_chemical_formula_weight         859.37

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'
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                   22.209(3)
_cell_length_b                   10.7792(13)
_cell_length_c                   19.506(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.758(3)
_cell_angle_gamma                90.00
_cell_volume                     3882.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_T_max  0.8954
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\p and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            22173
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3576
_reflns_number_gt                2545
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+9.7912P] 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         3576
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.21675(3) 0.21847(5) 0.40627(3) 0.02652(17) Uani 1 1 d . . .
O1 O 0.38741(14) 0.2893(3) 0.63188(16) 0.0399(7) Uani 1 1 d . . .
O2 O 0.30418(13) 0.4475(2) 0.64779(15) 0.0327(6) Uani 1 1 d . . .
O3 O 0.18608(14) 0.3354(2) 0.31373(15) 0.0357(6) Uani 1 1 d . . .
O4 O 0.30846(13) 0.2087(2) 0.41097(16) 0.0350(6) Uani 1 1 d . . .
O5 O 0.23831(13) 0.3593(2) 0.48268(15) 0.0291(6) Uani 1 1 d . . .
C1 C 0.3873(2) 0.8159(5) 0.4477(3) 0.0502(12) Uani 1 1 d . . .
H1 H 0.3852 0.9013 0.4345 0.060 Uiso 1 1 calc R . .
C2 C 0.4112(2) 0.7810(5) 0.5271(3) 0.0501(12) Uani 1 1 d . . .
H2 H 0.4261 0.8425 0.5684 0.060 Uiso 1 1 calc R . .
C3 C 0.4136(3) 0.6580(5) 0.5467(3) 0.0554(14) Uani 1 1 d . . .
C4 C 0.3888(3) 0.5713(5) 0.4841(3) 0.0723(18) Uani 1 1 d . . .
H4 H 0.3867 0.4867 0.4961 0.087 Uiso 1 1 calc R . .
C5 C 0.3671(3) 0.6033(5) 0.4048(3) 0.0581(14) Uani 1 1 d . . .
C6 C 0.3666(2) 0.7273(5) 0.3875(3) 0.0491(11) Uani 1 1 d . . .
H6 H 0.3518 0.7521 0.3336 0.059 Uiso 1 1 calc R . .
C7 C 0.4436(3) 0.6172(5) 0.6348(3) 0.0656(16) Uani 1 1 d . . .
H7A H 0.4951 0.5939 0.6617 0.079 Uiso 1 1 calc R . .
H7B H 0.4415 0.6883 0.6657 0.079 Uiso 1 1 calc R . .
C8 C 0.4028(2) 0.5083(4) 0.6404(2) 0.0442(11) Uani 1 1 d . . .
C9 C 0.4235(2) 0.3863(5) 0.6377(2) 0.0472(12) Uani 1 1 d . . .
C10 C 0.3449(2) 0.5311(4) 0.6480(2) 0.0382(10) Uani 1 1 d . . .
C11 C 0.3266(3) 0.6615(4) 0.6597(3) 0.0574(13) Uani 1 1 d . . .
H11A H 0.2869 0.6584 0.6679 0.086 Uiso 1 1 calc R . .
H11B H 0.3119 0.7112 0.6107 0.086 Uiso 1 1 calc R . .
H11C H 0.3693 0.6991 0.7082 0.086 Uiso 1 1 calc R . .
C12 C 0.4932(3) 0.3589(7) 0.6438(4) 0.091(2) Uani 1 1 d . . .
H12A H 0.4925 0.2730 0.6269 0.136 Uiso 1 1 calc R . .
H12B H 0.5344 0.3706 0.7008 0.136 Uiso 1 1 calc R . .
H12C H 0.4977 0.4154 0.6075 0.136 Uiso 1 1 calc R . .
C13 C 0.3015(3) 0.3982(4) 0.3457(3) 0.0479(12) Uani 1 1 d . . .
C14 C 0.2269(3) 0.4133(4) 0.3074(2) 0.0442(11) Uani 1 1 d . . .
C15 C 0.3370(2) 0.2915(4) 0.3909(2) 0.0421(11) Uani 1 1 d . . .
C16 C 0.4147(2) 0.2626(6) 0.4193(3) 0.0664(16) Uani 1 1 d . . .
H16A H 0.4313 0.1882 0.4540 0.100 Uiso 1 1 calc R . .
H16B H 0.4460 0.3328 0.4511 0.100 Uiso 1 1 calc R . .
H16C H 0.4169 0.2484 0.3711 0.100 Uiso 1 1 calc R . .
C17 C 0.1883(4) 0.5225(4) 0.2528(3) 0.0764(18) Uani 1 1 d . . .
H17A H 0.1360 0.5123 0.2257 0.115 Uiso 1 1 calc R . .
H17B H 0.1996 0.5283 0.2110 0.115 Uiso 1 1 calc R . .
H17C H 0.2042 0.5985 0.2860 0.115 Uiso 1 1 calc R . .
C18 C 0.3446(3) 0.5031(5) 0.3390(3) 0.0693(17) Uani 1 1 d . . .
H18A H 0.3885 0.4680 0.3451 0.083 Uiso 1 1 calc R . .
H18B H 0.3148 0.5413 0.2837 0.083 Uiso 1 1 calc R . .
C19 C 0.2013(2) 0.4751(4) 0.4604(3) 0.0472(11) Uani 1 1 d . . .
H19A H 0.1594 0.4713 0.4031 0.071 Uiso 1 1 calc R . .
H19B H 0.2342 0.5409 0.4658 0.071 Uiso 1 1 calc R . .
H19C H 0.1850 0.4929 0.4968 0.071 Uiso 1 1 calc R . .
C20 C 0.00900(11) 0.41741(13) 0.21110(14) 0.042(2) Uani 0.50 1 d P . .
H20 H 0.0629 0.4109 0.2486 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.00492(11) 0.44945(13) 0.11914(14) 0.0492(6) Uani 0.50 1 d PR . .
Cl2 Cl 0.00000(11) 0.56064(13) 0.25000(14) 0.0637(5) Uani 1 2 d SR . .

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 0.0233(3) 0.0299(3) 0.0225(3) -0.0003(2) 0.0103(2) -0.0011(2)
O1 0.0270(14) 0.0531(18) 0.0343(16) -0.0103(14) 0.0137(12) -0.0032(14)
O2 0.0333(14) 0.0340(15) 0.0301(15) -0.0048(12) 0.0171(12) -0.0066(12)
O3 0.0374(15) 0.0368(15) 0.0263(14) 0.0029(12) 0.0136(13) 0.0003(13)
O4 0.0280(13) 0.0439(16) 0.0320(15) -0.0029(13) 0.0161(12) -0.0028(12)
O5 0.0308(14) 0.0271(14) 0.0240(13) 0.0006(11) 0.0118(12) 0.0028(11)
C1 0.044(3) 0.057(3) 0.048(3) -0.014(2) 0.024(2) -0.009(2)
C2 0.037(2) 0.073(3) 0.043(3) -0.024(3) 0.024(2) -0.016(2)
C3 0.064(3) 0.073(3) 0.042(3) -0.024(3) 0.037(3) -0.045(3)
C4 0.114(5) 0.074(4) 0.049(3) -0.029(3) 0.057(3) -0.064(3)
C5 0.076(3) 0.072(4) 0.041(3) -0.023(2) 0.042(3) -0.047(3)
C6 0.044(2) 0.066(3) 0.041(3) -0.012(2) 0.026(2) -0.019(2)
C7 0.082(4) 0.083(4) 0.041(3) -0.028(3) 0.040(3) -0.055(3)
C8 0.045(3) 0.063(3) 0.028(2) -0.022(2) 0.023(2) -0.032(2)
C9 0.031(2) 0.080(4) 0.025(2) -0.024(2) 0.0121(19) -0.022(2)
C10 0.046(2) 0.041(2) 0.0195(19) -0.0068(17) 0.0131(19) -0.016(2)
C11 0.076(3) 0.038(3) 0.045(3) -0.005(2) 0.026(3) -0.012(2)
C12 0.038(3) 0.166(6) 0.079(4) -0.070(4) 0.039(3) -0.040(3)
C13 0.064(3) 0.055(3) 0.029(2) -0.015(2) 0.028(2) -0.032(3)
C14 0.071(3) 0.037(2) 0.025(2) -0.0029(18) 0.027(2) -0.009(2)
C15 0.039(2) 0.060(3) 0.030(2) -0.019(2) 0.021(2) -0.023(2)
C16 0.036(2) 0.120(5) 0.050(3) -0.028(3) 0.028(2) -0.024(3)
C17 0.134(5) 0.039(3) 0.052(3) 0.014(2) 0.048(4) 0.008(3)
C18 0.107(4) 0.074(4) 0.044(3) -0.029(3) 0.052(3) -0.059(3)
C19 0.060(3) 0.035(2) 0.034(2) 0.0024(19) 0.018(2) 0.013(2)
C20 0.030(4) 0.041(5) 0.038(5) 0.000(4) 0.008(4) 0.007(4)
Cl1 0.0437(12) 0.0458(13) 0.0483(13) 0.0037(10) 0.0195(11) 0.0059(10)
Cl2 0.0760(12) 0.0469(10) 0.0605(11) 0.000 0.0330(10) 0.000

_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 O3 1.986(3) . ?
Fe1 O4 1.990(3) . ?
Fe1 O5 1.990(2) . ?
Fe1 O2 1.996(3) 7_556 ?
Fe1 O5 1.997(2) 7_556 ?
Fe1 O1 2.000(3) 7_556 ?
O1 C9 1.283(5) . ?
O1 Fe1 2.000(3) 7_556 ?
O2 C10 1.275(4) . ?
O2 Fe1 1.996(3) 7_556 ?
O3 C14 1.290(5) . ?
O4 C15 1.276(5) . ?
O5 C19 1.423(4) . ?
O5 Fe1 1.997(2) 7_556 ?
C1 C6 1.378(6) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 C7 1.523(6) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(7) . ?
C5 C18 1.533(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.397(6) . ?
C8 C9 1.403(7) . ?
C9 C12 1.515(6) . ?
C10 C11 1.515(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.395(7) . ?
C13 C14 1.398(6) . ?
C13 C18 1.534(6) . ?
C14 C17 1.497(6) . ?
C15 C16 1.524(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C20 1.771(5) 2 ?
C20 Cl1 1.7789 . ?
C20 Cl2 1.7798 . ?
C20 H20 1.0000 . ?
Cl2 C20 1.780(2) 2 ?

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
O3 Fe1 O4 84.31(11) . . ?
O3 Fe1 O5 90.85(11) . . ?
O4 Fe1 O5 101.05(10) . . ?
O3 Fe1 O2 103.13(11) . 7_556 ?
O4 Fe1 O2 84.77(11) . 7_556 ?
O5 Fe1 O2 165.38(10) . 7_556 ?
O3 Fe1 O5 164.67(11) . 7_556 ?
O4 Fe1 O5 92.64(10) . 7_556 ?
O5 Fe1 O5 74.95(11) . 7_556 ?
O2 Fe1 O5 91.51(10) 7_556 7_556 ?
O3 Fe1 O1 86.94(11) . 7_556 ?
O4 Fe1 O1 163.27(11) . 7_556 ?
O5 Fe1 O1 93.30(10) . 7_556 ?
O2 Fe1 O1 83.36(11) 7_556 7_556 ?
O5 Fe1 O1 99.42(11) 7_556 7_556 ?
C9 O1 Fe1 127.1(3) . 7_556 ?
C10 O2 Fe1 126.3(2) . 7_556 ?
C14 O3 Fe1 126.5(3) . . ?
C15 O4 Fe1 128.2(3) . . ?
C19 O5 Fe1 125.6(2) . . ?
C19 O5 Fe1 123.7(2) . 7_556 ?
Fe1 O5 Fe1 105.05(11) . 7_556 ?
C6 C1 C2 120.3(5) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C7 121.2(4) . . ?
C4 C3 C7 120.7(5) . . ?
C5 C4 C3 122.6(5) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C18 121.7(4) . . ?
C4 C5 C18 120.6(5) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C3 113.5(4) . . ?
C8 C7 H7A 108.9 . . ?
C3 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C3 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C10 C8 C9 120.6(4) . . ?
C10 C8 C7 119.4(4) . . ?
C9 C8 C7 120.0(4) . . ?
O1 C9 C8 124.5(4) . . ?
O1 C9 C12 114.1(5) . . ?
C8 C9 C12 121.4(5) . . ?
O2 C10 C8 124.7(4) . . ?
O2 C10 C11 114.1(4) . . ?
C8 C10 C11 121.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 121.3(4) . . ?
C15 C13 C18 120.0(5) . . ?
C14 C13 C18 118.6(5) . . ?
O3 C14 C13 124.0(4) . . ?
O3 C14 C17 115.2(4) . . ?
C13 C14 C17 120.7(4) . . ?
O4 C15 C13 124.6(4) . . ?
O4 C15 C16 113.6(4) . . ?
C13 C15 C16 121.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C13 112.1(4) . . ?
C5 C18 H18A 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C5 C18 H18B 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C20 Cl1 162.69(10) 2 . ?
C20 C20 Cl2 60.161(4) 2 . ?
Cl1 C20 Cl2 107.9 . . ?
C20 C20 H20 97.0 2 . ?
Cl1 C20 H20 97.0 . . ?
Cl2 C20 H20 97.0 . . ?
C20 Cl2 C20 59.68(13) 2 . ?

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
O4 Fe1 O3 C14 -34.8(3) . . . . ?
O5 Fe1 O3 C14 66.3(3) . . . . ?
O2 Fe1 O3 C14 -118.0(3) 7_556 . . . ?
O5 Fe1 O3 C14 44.4(6) 7_556 . . . ?
O1 Fe1 O3 C14 159.5(3) 7_556 . . . ?
O3 Fe1 O4 C15 28.9(3) . . . . ?
O5 Fe1 O4 C15 -60.8(3) . . . . ?
O2 Fe1 O4 C15 132.7(3) 7_556 . . . ?
O5 Fe1 O4 C15 -136.0(3) 7_556 . . . ?
O1 Fe1 O4 C15 87.8(5) 7_556 . . . ?
O3 Fe1 O5 C19 31.7(3) . . . . ?
O4 Fe1 O5 C19 116.1(3) . . . . ?
O2 Fe1 O5 C19 -131.5(4) 7_556 . . . ?
O5 Fe1 O5 C19 -154.2(4) 7_556 . . . ?
O1 Fe1 O5 C19 -55.3(3) 7_556 . . . ?
O3 Fe1 O5 Fe1 -174.14(12) . . . 7_556 ?
O4 Fe1 O5 Fe1 -89.77(12) . . . 7_556 ?
O2 Fe1 O5 Fe1 22.6(5) 7_556 . . 7_556 ?
O5 Fe1 O5 Fe1 0.0 7_556 . . 7_556 ?
O1 Fe1 O5 Fe1 98.87(12) 7_556 . . 7_556 ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 C7 176.7(4) . . . . ?
C2 C3 C4 C5 4.9(8) . . . . ?
C7 C3 C4 C5 -174.2(5) . . . . ?
C3 C4 C5 C6 -3.8(8) . . . . ?
C3 C4 C5 C18 176.1(5) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C18 C5 C6 C1 -179.7(5) . . . . ?
C2 C1 C6 C5 2.1(7) . . . . ?
C2 C3 C7 C8 142.9(5) . . . . ?
C4 C3 C7 C8 -38.0(7) . . . . ?
C3 C7 C8 C10 -91.6(5) . . . . ?
C3 C7 C8 C9 88.3(6) . . . . ?
Fe1 O1 C9 C8 18.7(6) 7_556 . . . ?
Fe1 O1 C9 C12 -162.7(3) 7_556 . . . ?
C10 C8 C9 O1 8.8(6) . . . . ?
C7 C8 C9 O1 -171.1(4) . . . . ?
C10 C8 C9 C12 -169.7(4) . . . . ?
C7 C8 C9 C12 10.4(6) . . . . ?
Fe1 O2 C10 C8 -26.6(5) 7_556 . . . ?
Fe1 O2 C10 C11 155.0(3) 7_556 . . . ?
C9 C8 C10 O2 -4.6(6) . . . . ?
C7 C8 C10 O2 175.2(4) . . . . ?
C9 C8 C10 C11 173.7(4) . . . . ?
C7 C8 C10 C11 -6.4(6) . . . . ?
Fe1 O3 C14 C13 26.0(6) . . . . ?
Fe1 O3 C14 C17 -156.1(3) . . . . ?
C15 C13 C14 O3 3.6(6) . . . . ?
C18 C13 C14 O3 -175.0(4) . . . . ?
C15 C13 C14 C17 -174.3(4) . . . . ?
C18 C13 C14 C17 7.2(6) . . . . ?
Fe1 O4 C15 C13 -13.5(6) . . . . ?
Fe1 O4 C15 C16 167.8(3) . . . . ?
C14 C13 C15 O4 -10.2(6) . . . . ?
C18 C13 C15 O4 168.4(4) . . . . ?
C14 C13 C15 C16 168.5(4) . . . . ?
C18 C13 C15 C16 -13.0(6) . . . . ?
C6 C5 C18 C13 -141.6(5) . . . . ?
C4 C5 C18 C13 38.5(8) . . . . ?
C15 C13 C18 C5 -94.1(6) . . . . ?
C14 C13 C18 C5 84.5(6) . . . . ?
Cl1 C20 Cl2 C20 166.30(16) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.075