Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

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#  experimental, refinement, atomic coordinates, 
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data_cd24252
_database_code_depnum_ccdc_archive 'CCDC 267653'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H9 Cr Fe2 N3 O11'
_chemical_formula_weight         667.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.4281(13)
_cell_length_b                   11.1112(8)
_cell_length_c                   13.4739(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6570(10)
_cell_angle_gamma                90.00
_cell_volume                     2606.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3587
_cell_measurement_theta_min      5.236
_cell_measurement_theta_max      53.191

_exptl_crystal_description       ?
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.82503
_exptl_absorpt_correction_T_max  1.00000
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15449
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5837
_reflns_number_gt                4274
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] 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         5837
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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
Cr Cr 0.42730(3) 0.32984(5) 0.32999(4) 0.03921(16) Uani 1 1 d . . .
Fe1 Fe 0.10432(2) 0.47613(4) 0.27569(3) 0.03432(14) Uani 1 1 d . . .
Fe2 Fe 0.18566(3) 0.66117(4) 0.27474(3) 0.03351(14) Uani 1 1 d . . .
N1 N 0.16937(15) 0.4755(2) 0.3997(2) 0.0358(6) Uani 1 1 d . . .
N2 N 0.21292(15) 0.5738(2) 0.3981(2) 0.0360(6) Uani 1 1 d . . .
N3 N 0.26913(14) 0.4376(2) 0.25250(19) 0.0321(6) Uani 1 1 d . . .
O1 O 0.00991(15) 0.5742(3) 0.1114(2) 0.0635(8) Uani 1 1 d . . .
O2 O 0.10134(19) 0.2225(3) 0.2187(2) 0.0805(10) Uani 1 1 d . . .
O3 O -0.03358(18) 0.5037(4) 0.3911(3) 0.0955(12) Uani 1 1 d . . .
O4 O 0.13762(17) 0.7690(3) 0.0854(2) 0.0677(8) Uani 1 1 d . . .
O5 O 0.33356(17) 0.7857(3) 0.2688(2) 0.0765(9) Uani 1 1 d . . .
O6 O 0.07491(17) 0.8170(3) 0.3734(2) 0.0738(9) Uani 1 1 d . . .
O7 O 0.36479(18) 0.2546(3) 0.5261(2) 0.0725(9) Uani 1 1 d . . .
O8 O 0.4594(2) 0.5820(3) 0.4063(3) 0.0864(10) Uani 1 1 d . . .
O9 O 0.58076(16) 0.2481(3) 0.4157(2) 0.0892(11) Uani 1 1 d . . .
O10 O 0.49653(19) 0.4026(4) 0.1366(2) 0.0893(11) Uani 1 1 d . . .
O11 O 0.39006(17) 0.0873(3) 0.2378(2) 0.0710(9) Uani 1 1 d . . .
C1 C 0.20488(16) 0.5011(3) 0.2078(2) 0.0295(7) Uani 1 1 d . . .
C2 C 0.04870(19) 0.5340(3) 0.1732(3) 0.0429(8) Uani 1 1 d . . .
C3 C 0.1011(2) 0.3186(4) 0.2447(3) 0.0475(9) Uani 1 1 d . . .
C4 C 0.0204(2) 0.4935(4) 0.3479(3) 0.0552(10) Uani 1 1 d . . .
C5 C 0.1558(2) 0.7250(3) 0.1585(3) 0.0437(8) Uani 1 1 d . . .
C6 C 0.2764(2) 0.7383(3) 0.2729(3) 0.0456(9) Uani 1 1 d . . .
C7 C 0.1200(2) 0.7590(3) 0.3386(3) 0.0444(9) Uani 1 1 d . . .
C8 C 0.21608(18) 0.4927(3) 0.0973(2) 0.0325(7) Uani 1 1 d . . .
C9 C 0.2830(2) 0.5378(3) 0.0605(3) 0.0454(9) Uani 1 1 d . . .
H1 H 0.3190 0.5734 0.1044 0.054 Uiso 1 1 calc R . .
C10 C 0.2984(2) 0.5318(4) -0.0388(3) 0.0536(10) Uani 1 1 d . . .
H2 H 0.3441 0.5629 -0.0612 0.064 Uiso 1 1 calc R . .
C11 C 0.2462(2) 0.4802(4) -0.1037(3) 0.0543(10) Uani 1 1 d . . .
H3 H 0.2559 0.4758 -0.1709 0.065 Uiso 1 1 calc R . .
C12 C 0.1796(2) 0.4348(3) -0.0699(3) 0.0517(10) Uani 1 1 d . . .
H4 H 0.1440 0.3998 -0.1146 0.062 Uiso 1 1 calc R . .
C13 C 0.16403(19) 0.4401(3) 0.0297(3) 0.0413(8) Uani 1 1 d . . .
H5 H 0.1184 0.4082 0.0514 0.050 Uiso 1 1 calc R . .
C14 C 0.1755(2) 0.4017(4) 0.4767(3) 0.0503(9) Uani 1 1 d . . .
H6 H 0.1442 0.3340 0.4779 0.060 Uiso 1 1 calc R . .
C15 C 0.2272(2) 0.4230(4) 0.5554(3) 0.0592(11) Uani 1 1 d . . .
H7 H 0.2312 0.3700 0.6088 0.071 Uiso 1 1 calc R . .
C16 C 0.2717(3) 0.5217(4) 0.5533(3) 0.0567(11) Uani 1 1 d . . .
C17 C 0.2631(2) 0.5972(4) 0.4731(3) 0.0475(9) Uani 1 1 d . . .
C18 C 0.32582(18) 0.3924(3) 0.2811(2) 0.0356(7) Uani 1 1 d . . .
C19 C 0.3864(2) 0.2819(4) 0.4522(3) 0.0487(9) Uani 1 1 d . . .
C20 C 0.4475(2) 0.4871(4) 0.3791(3) 0.0531(10) Uani 1 1 d . . .
C21 C 0.5228(2) 0.2778(4) 0.3806(3) 0.0554(10) Uani 1 1 d . . .
C22 C 0.4706(2) 0.3754(4) 0.2077(3) 0.0541(10) Uani 1 1 d . . .
C23 C 0.4039(2) 0.1776(4) 0.2738(3) 0.0469(9) Uani 1 1 d . . .
H8 H 0.311(2) 0.542(3) 0.602(3) 0.060(12) Uiso 1 1 d . . .
H9 H 0.295(2) 0.665(3) 0.467(3) 0.050(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr 0.0311(3) 0.0488(3) 0.0372(3) -0.0049(3) -0.0037(2) 0.0086(2)
Fe1 0.0284(2) 0.0383(3) 0.0363(3) 0.0031(2) 0.00170(19) -0.00177(19)
Fe2 0.0357(3) 0.0313(3) 0.0333(3) -0.0017(2) -0.0007(2) 0.00081(19)
N1 0.0337(14) 0.0429(16) 0.0310(15) 0.0024(13) 0.0036(12) 0.0056(12)
N2 0.0376(15) 0.0381(15) 0.0321(15) -0.0040(12) 0.0008(12) 0.0067(12)
N3 0.0300(14) 0.0349(14) 0.0314(15) -0.0046(11) 0.0008(11) 0.0016(11)
O1 0.0439(15) 0.082(2) 0.0635(19) 0.0151(16) -0.0139(14) 0.0046(14)
O2 0.114(3) 0.0400(18) 0.085(2) -0.0012(16) -0.018(2) -0.0063(17)
O3 0.0582(19) 0.140(3) 0.092(3) 0.031(2) 0.0348(19) 0.021(2)
O4 0.090(2) 0.0583(18) 0.0530(18) 0.0197(15) -0.0132(16) -0.0010(16)
O5 0.0549(17) 0.092(2) 0.084(2) -0.0189(19) 0.0122(17) -0.0330(17)
O6 0.0693(19) 0.072(2) 0.080(2) -0.0205(17) 0.0034(17) 0.0293(16)
O7 0.089(2) 0.083(2) 0.0464(18) 0.0102(16) 0.0109(17) 0.0159(17)
O8 0.099(3) 0.066(2) 0.094(3) -0.0273(19) -0.005(2) -0.0112(19)
O9 0.0511(17) 0.139(3) 0.076(2) -0.011(2) -0.0146(16) 0.043(2)
O10 0.082(2) 0.131(3) 0.056(2) 0.003(2) 0.0151(18) -0.030(2)
O11 0.084(2) 0.060(2) 0.069(2) -0.0165(16) 0.0057(17) -0.0078(16)
C1 0.0265(15) 0.0304(16) 0.0314(17) -0.0004(13) -0.0016(13) -0.0004(12)
C2 0.0294(17) 0.049(2) 0.051(2) 0.0002(18) 0.0030(16) -0.0020(15)
C3 0.050(2) 0.042(2) 0.050(2) 0.0074(18) -0.0068(18) -0.0054(16)
C4 0.041(2) 0.073(3) 0.052(2) 0.012(2) 0.0063(19) 0.0066(19)
C5 0.048(2) 0.0326(19) 0.050(2) 0.0012(17) 0.0022(18) -0.0001(15)
C6 0.053(2) 0.046(2) 0.038(2) -0.0073(16) 0.0034(17) -0.0033(18)
C7 0.047(2) 0.041(2) 0.044(2) -0.0023(17) -0.0047(17) 0.0035(16)
C8 0.0352(17) 0.0325(17) 0.0296(17) -0.0003(13) -0.0003(14) 0.0037(13)
C9 0.0416(19) 0.055(2) 0.040(2) 0.0002(17) 0.0006(16) -0.0074(17)
C10 0.045(2) 0.072(3) 0.045(2) 0.007(2) 0.0091(18) -0.0038(19)
C11 0.065(3) 0.066(3) 0.032(2) -0.0004(18) 0.0076(19) 0.014(2)
C12 0.058(2) 0.060(2) 0.036(2) -0.0125(18) -0.0088(18) 0.0072(19)
C13 0.0382(18) 0.046(2) 0.040(2) -0.0062(16) -0.0022(15) -0.0007(15)
C14 0.053(2) 0.055(2) 0.043(2) 0.0113(19) 0.0107(18) 0.0067(18)
C15 0.067(3) 0.078(3) 0.033(2) 0.013(2) 0.0005(19) 0.023(2)
C16 0.060(3) 0.074(3) 0.034(2) -0.007(2) -0.0088(19) 0.015(2)
C17 0.049(2) 0.055(2) 0.038(2) -0.0108(19) -0.0049(17) 0.0052(19)
C18 0.0345(17) 0.0412(19) 0.0313(18) -0.0031(15) 0.0028(14) 0.0009(15)
C19 0.046(2) 0.056(2) 0.044(2) -0.0055(19) -0.0034(18) 0.0154(18)
C20 0.045(2) 0.066(3) 0.048(2) -0.009(2) -0.0093(18) 0.0050(19)
C21 0.040(2) 0.077(3) 0.048(2) -0.008(2) -0.0023(18) 0.0188(19)
C22 0.044(2) 0.067(3) 0.051(3) -0.007(2) -0.0006(19) -0.0083(19)
C23 0.043(2) 0.057(2) 0.041(2) -0.0034(19) 0.0007(16) 0.0057(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
Cr C21 1.861(4) . ?
Cr C23 1.890(4) . ?
Cr C20 1.895(4) . ?
Cr C19 1.900(4) . ?
Cr C22 1.912(5) . ?
Cr C18 1.984(3) . ?
Fe1 C2 1.770(4) . ?
Fe1 C3 1.800(4) . ?
Fe1 C4 1.804(4) . ?
Fe1 N1 1.975(3) . ?
Fe1 C1 2.033(3) . ?
Fe1 Fe2 2.4976(7) . ?
Fe2 C5 1.775(4) . ?
Fe2 C6 1.801(4) . ?
Fe2 C7 1.823(4) . ?
Fe2 N2 1.964(3) . ?
Fe2 C1 2.029(3) . ?
N1 C14 1.323(4) . ?
N1 N2 1.331(4) . ?
N2 C17 1.331(4) . ?
N3 C18 1.158(4) . ?
N3 C1 1.432(4) . ?
O1 C2 1.140(4) . ?
O2 C3 1.124(4) . ?
O3 C4 1.135(4) . ?
O4 C5 1.132(4) . ?
O5 C6 1.130(4) . ?
O6 C7 1.134(4) . ?
O7 C19 1.123(4) . ?
O8 C20 1.132(5) . ?
O9 C21 1.144(4) . ?
O10 C22 1.119(5) . ?
O11 C23 1.136(4) . ?
C1 C8 1.513(4) . ?
C8 C9 1.383(5) . ?
C8 C13 1.385(4) . ?
C9 C10 1.378(5) . ?
C9 H1 0.9300 . ?
C10 C11 1.360(5) . ?
C10 H2 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H3 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H4 0.9300 . ?
C13 H5 0.9300 . ?
C14 C15 1.379(5) . ?
C14 H6 0.9300 . ?
C15 C16 1.345(6) . ?
C15 H7 0.9300 . ?
C16 C17 1.371(6) . ?
C16 H8 0.95(4) . ?
C17 H9 0.94(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
C21 Cr C23 92.37(17) . . ?
C21 Cr C20 90.57(18) . . ?
C23 Cr C20 176.32(16) . . ?
C21 Cr C19 87.69(17) . . ?
C23 Cr C19 90.75(17) . . ?
C20 Cr C19 91.57(18) . . ?
C21 Cr C22 90.95(18) . . ?
C23 Cr C22 88.76(17) . . ?
C20 Cr C22 88.99(18) . . ?
C19 Cr C22 178.54(17) . . ?
C21 Cr C18 177.00(16) . . ?
C23 Cr C18 90.45(14) . . ?
C20 Cr C18 86.65(15) . . ?
C19 Cr C18 91.26(14) . . ?
C22 Cr C18 90.13(15) . . ?
C2 Fe1 C3 99.32(16) . . ?
C2 Fe1 C4 87.32(16) . . ?
C3 Fe1 C4 102.20(18) . . ?
C2 Fe1 N1 158.89(14) . . ?
C3 Fe1 N1 101.75(14) . . ?
C4 Fe1 N1 89.55(14) . . ?
C2 Fe1 C1 92.96(14) . . ?
C3 Fe1 C1 92.69(15) . . ?
C4 Fe1 C1 164.87(16) . . ?
N1 Fe1 C1 84.74(11) . . ?
C2 Fe1 Fe2 89.28(11) . . ?
C3 Fe1 Fe2 144.22(12) . . ?
C4 Fe1 Fe2 112.91(14) . . ?
N1 Fe1 Fe2 72.76(8) . . ?
C1 Fe1 Fe2 51.98(8) . . ?
C5 Fe2 C6 91.13(16) . . ?
C5 Fe2 C7 90.77(16) . . ?
C6 Fe2 C7 107.11(16) . . ?
C5 Fe2 N2 173.54(14) . . ?
C6 Fe2 N2 93.94(14) . . ?
C7 Fe2 N2 91.57(14) . . ?
C5 Fe2 C1 90.32(14) . . ?
C6 Fe2 C1 104.33(14) . . ?
C7 Fe2 C1 148.52(14) . . ?
N2 Fe2 C1 84.55(11) . . ?
C5 Fe2 Fe1 100.95(11) . . ?
C6 Fe2 Fe1 153.01(12) . . ?
C7 Fe2 Fe1 96.86(11) . . ?
N2 Fe2 Fe1 72.78(8) . . ?
C1 Fe2 Fe1 52.14(9) . . ?
C14 N1 N2 119.7(3) . . ?
C14 N1 Fe1 133.5(3) . . ?
N2 N1 Fe1 106.80(19) . . ?
N1 N2 C17 120.2(3) . . ?
N1 N2 Fe2 107.65(19) . . ?
C17 N2 Fe2 132.1(3) . . ?
C18 N3 C1 172.5(3) . . ?
N3 C1 C8 104.5(2) . . ?
N3 C1 Fe2 112.72(19) . . ?
C8 C1 Fe2 121.6(2) . . ?
N3 C1 Fe1 114.6(2) . . ?
C8 C1 Fe1 126.0(2) . . ?
Fe2 C1 Fe1 75.87(11) . . ?
O1 C2 Fe1 175.8(3) . . ?
O2 C3 Fe1 174.8(4) . . ?
O3 C4 Fe1 178.2(4) . . ?
O4 C5 Fe2 177.9(3) . . ?
O5 C6 Fe2 177.9(3) . . ?
O6 C7 Fe2 174.8(3) . . ?
C9 C8 C13 117.1(3) . . ?
C9 C8 C1 118.6(3) . . ?
C13 C8 C1 124.3(3) . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H1 118.8 . . ?
C8 C9 H1 118.8 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H2 120.3 . . ?
C9 C10 H2 120.3 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H3 120.1 . . ?
C12 C11 H3 120.1 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H4 119.5 . . ?
C13 C12 H4 119.5 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H5 119.8 . . ?
C8 C13 H5 119.8 . . ?
N1 C14 C15 121.5(4) . . ?
N1 C14 H6 119.3 . . ?
C15 C14 H6 119.3 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H7 120.6 . . ?
C14 C15 H7 120.6 . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 H8 125(2) . . ?
C17 C16 H8 116(2) . . ?
N2 C17 C16 121.5(4) . . ?
N2 C17 H9 117(2) . . ?
C16 C17 H9 121(2) . . ?
N3 C18 Cr 174.7(3) . . ?
O7 C19 Cr 177.5(4) . . ?
O8 C20 Cr 178.5(4) . . ?
O9 C21 Cr 176.9(4) . . ?
O10 C22 Cr 179.3(4) . . ?
O11 C23 Cr 178.3(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
C2 Fe1 Fe2 C5 -12.56(17) . . . . ?
C3 Fe1 Fe2 C5 92.5(2) . . . . ?
C4 Fe1 Fe2 C5 -99.35(18) . . . . ?
N1 Fe1 Fe2 C5 178.71(14) . . . . ?
C1 Fe1 Fe2 C5 81.77(16) . . . . ?
C2 Fe1 Fe2 C6 -127.7(3) . . . . ?
C3 Fe1 Fe2 C6 -22.6(3) . . . . ?
C4 Fe1 Fe2 C6 145.5(3) . . . . ?
N1 Fe1 Fe2 C6 63.6(3) . . . . ?
C1 Fe1 Fe2 C6 -33.3(3) . . . . ?
C2 Fe1 Fe2 C7 79.57(16) . . . . ?
C3 Fe1 Fe2 C7 -175.4(2) . . . . ?
C4 Fe1 Fe2 C7 -7.22(17) . . . . ?
N1 Fe1 Fe2 C7 -89.17(14) . . . . ?
C1 Fe1 Fe2 C7 173.89(15) . . . . ?
C2 Fe1 Fe2 N2 169.08(14) . . . . ?
C3 Fe1 Fe2 N2 -85.9(2) . . . . ?
C4 Fe1 Fe2 N2 82.29(15) . . . . ?
N1 Fe1 Fe2 N2 0.34(11) . . . . ?
C1 Fe1 Fe2 N2 -96.60(13) . . . . ?
C2 Fe1 Fe2 C1 -94.32(16) . . . . ?
C3 Fe1 Fe2 C1 10.7(2) . . . . ?
C4 Fe1 Fe2 C1 178.89(16) . . . . ?
N1 Fe1 Fe2 C1 96.94(13) . . . . ?
C2 Fe1 N1 C14 145.8(4) . . . . ?
C3 Fe1 N1 C14 -38.0(4) . . . . ?
C4 Fe1 N1 C14 64.4(3) . . . . ?
C1 Fe1 N1 C14 -129.7(3) . . . . ?
Fe2 Fe1 N1 C14 178.6(3) . . . . ?
C2 Fe1 N1 N2 -33.3(5) . . . . ?
C3 Fe1 N1 N2 142.9(2) . . . . ?
C4 Fe1 N1 N2 -114.7(2) . . . . ?
C1 Fe1 N1 N2 51.2(2) . . . . ?
Fe2 Fe1 N1 N2 -0.51(16) . . . . ?
C14 N1 N2 C17 0.8(4) . . . . ?
Fe1 N1 N2 C17 -179.9(2) . . . . ?
C14 N1 N2 Fe2 -178.6(3) . . . . ?
Fe1 N1 N2 Fe2 0.6(2) . . . . ?
C5 Fe2 N2 N1 -14.9(14) . . . . ?
C6 Fe2 N2 N1 -156.5(2) . . . . ?
C7 Fe2 N2 N1 96.2(2) . . . . ?
C1 Fe2 N2 N1 -52.5(2) . . . . ?
Fe1 Fe2 N2 N1 -0.51(17) . . . . ?
C5 Fe2 N2 C17 165.7(12) . . . . ?
C6 Fe2 N2 C17 24.1(3) . . . . ?
C7 Fe2 N2 C17 -83.1(3) . . . . ?
C1 Fe2 N2 C17 128.2(3) . . . . ?
Fe1 Fe2 N2 C17 -179.8(3) . . . . ?
C18 N3 C1 C8 41(2) . . . . ?
C18 N3 C1 Fe2 -93(2) . . . . ?
C18 N3 C1 Fe1 -177(2) . . . . ?
C5 Fe2 C1 N3 145.2(2) . . . . ?
C6 Fe2 C1 N3 54.0(2) . . . . ?
C7 Fe2 C1 N3 -122.8(3) . . . . ?
N2 Fe2 C1 N3 -38.7(2) . . . . ?
Fe1 Fe2 C1 N3 -111.1(2) . . . . ?
C5 Fe2 C1 C8 20.1(3) . . . . ?
C6 Fe2 C1 C8 -71.1(3) . . . . ?
C7 Fe2 C1 C8 112.1(3) . . . . ?
N2 Fe2 C1 C8 -163.8(2) . . . . ?
Fe1 Fe2 C1 C8 123.8(3) . . . . ?
C5 Fe2 C1 Fe1 -103.67(13) . . . . ?
C6 Fe2 C1 Fe1 165.08(13) . . . . ?
C7 Fe2 C1 Fe1 -11.7(3) . . . . ?
N2 Fe2 C1 Fe1 72.40(10) . . . . ?
C2 Fe1 C1 N3 -164.4(2) . . . . ?
C3 Fe1 C1 N3 -64.9(2) . . . . ?
C4 Fe1 C1 N3 104.9(6) . . . . ?
N1 Fe1 C1 N3 36.6(2) . . . . ?
Fe2 Fe1 C1 N3 108.8(2) . . . . ?
C2 Fe1 C1 C8 -32.2(3) . . . . ?
C3 Fe1 C1 C8 67.3(3) . . . . ?
C4 Fe1 C1 C8 -122.9(5) . . . . ?
N1 Fe1 C1 C8 168.8(3) . . . . ?
Fe2 Fe1 C1 C8 -119.0(3) . . . . ?
C2 Fe1 C1 Fe2 86.77(13) . . . . ?
C3 Fe1 C1 Fe2 -173.75(13) . . . . ?
C4 Fe1 C1 Fe2 -3.9(6) . . . . ?
N1 Fe1 C1 Fe2 -72.19(10) . . . . ?
C3 Fe1 C2 O1 122(4) . . . . ?
C4 Fe1 C2 O1 20(4) . . . . ?
N1 Fe1 C2 O1 -62(5) . . . . ?
C1 Fe1 C2 O1 -145(4) . . . . ?
Fe2 Fe1 C2 O1 -93(4) . . . . ?
C2 Fe1 C3 O2 57(4) . . . . ?
C4 Fe1 C3 O2 146(4) . . . . ?
N1 Fe1 C3 O2 -121(4) . . . . ?
C1 Fe1 C3 O2 -36(4) . . . . ?
Fe2 Fe1 C3 O2 -45(4) . . . . ?
C2 Fe1 C4 O3 33(13) . . . . ?
C3 Fe1 C4 O3 -66(13) . . . . ?
N1 Fe1 C4 O3 -168(13) . . . . ?
C1 Fe1 C4 O3 124(13) . . . . ?
Fe2 Fe1 C4 O3 121(13) . . . . ?
C6 Fe2 C5 O4 -42(10) . . . . ?
C7 Fe2 C5 O4 65(10) . . . . ?
N2 Fe2 C5 O4 176(100) . . . . ?
C1 Fe2 C5 O4 -147(10) . . . . ?
Fe1 Fe2 C5 O4 162(10) . . . . ?
C5 Fe2 C6 O5 -44(10) . . . . ?
C7 Fe2 C6 O5 -135(10) . . . . ?
N2 Fe2 C6 O5 132(10) . . . . ?
C1 Fe2 C6 O5 47(10) . . . . ?
Fe1 Fe2 C6 O5 73(10) . . . . ?
C5 Fe2 C7 O6 51(4) . . . . ?
C6 Fe2 C7 O6 142(4) . . . . ?
N2 Fe2 C7 O6 -123(4) . . . . ?
C1 Fe2 C7 O6 -41(4) . . . . ?
Fe1 Fe2 C7 O6 -50(4) . . . . ?
N3 C1 C8 C9 -58.3(4) . . . . ?
Fe2 C1 C8 C9 70.5(3) . . . . ?
Fe1 C1 C8 C9 165.8(2) . . . . ?
N3 C1 C8 C13 120.3(3) . . . . ?
Fe2 C1 C8 C13 -110.9(3) . . . . ?
Fe1 C1 C8 C13 -15.6(4) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C1 C8 C9 C10 178.8(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C8 0.5(6) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C1 C8 C13 C12 -179.1(3) . . . . ?
N2 N1 C14 C15 -1.2(5) . . . . ?
Fe1 N1 C14 C15 179.8(3) . . . . ?
N1 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
N1 N2 C17 C16 0.2(5) . . . . ?
Fe2 N2 C17 C16 179.5(3) . . . . ?
C15 C16 C17 N2 -0.8(6) . . . . ?
C1 N3 C18 Cr 49(5) . . . . ?
C21 Cr C18 N3 46(5) . . . . ?
C23 Cr C18 N3 -154(3) . . . . ?
C20 Cr C18 N3 24(3) . . . . ?
C19 Cr C18 N3 115(3) . . . . ?
C22 Cr C18 N3 -65(3) . . . . ?
C21 Cr C19 O7 32(8) . . . . ?
C23 Cr C19 O7 124(8) . . . . ?
C20 Cr C19 O7 -58(8) . . . . ?
C22 Cr C19 O7 54(13) . . . . ?
C18 Cr C19 O7 -145(8) . . . . ?
C21 Cr C20 O8 123(14) . . . . ?
C23 Cr C20 O8 -20(16) . . . . ?
C19 Cr C20 O8 -149(14) . . . . ?
C22 Cr C20 O8 32(14) . . . . ?
C18 Cr C20 O8 -58(14) . . . . ?
C23 Cr C21 O9 -133(8) . . . . ?
C20 Cr C21 O9 50(8) . . . . ?
C19 Cr C21 O9 -42(8) . . . . ?
C22 Cr C21 O9 139(8) . . . . ?
C18 Cr C21 O9 28(10) . . . . ?
C21 Cr C22 O10 -48(40) . . . . ?
C23 Cr C22 O10 -140(40) . . . . ?
C20 Cr C22 O10 43(40) . . . . ?
C19 Cr C22 O10 -70(42) . . . . ?
C18 Cr C22 O10 129(40) . . . . ?
C21 Cr C23 O11 -108(11) . . . . ?
C20 Cr C23 O11 35(13) . . . . ?
C19 Cr C23 O11 164(11) . . . . ?
C22 Cr C23 O11 -17(11) . . . . ?
C18 Cr C23 O11 73(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.096