# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p1bar

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Fe3 N10 S2'
_chemical_formula_weight         832.35

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9400(16)
_cell_length_b                   10.660(2)
_cell_length_c                   11.810(2)
_cell_angle_alpha                113.84(3)
_cell_angle_beta                 92.39(3)
_cell_angle_gamma                108.15(3)
_cell_volume                     852.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    1.427
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27273
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.13
_reflns_number_total             3764
_reflns_number_gt                3388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0467P)²+1.4064P] where P=(Fo²+2Fc²)/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         3764
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 1.0000 0.5000 0.0000 0.01362(12) Uani 1 2 d S . .
S1 S 1.37888(10) 0.80579(12) 0.39409(7) 0.0489(3) Uani 1 1 d . . .
N1 N 1.1285(3) 0.5728(2) 0.1860(2) 0.0201(4) Uani 1 1 d . . .
C1 C 1.2314(3) 0.6703(3) 0.2733(2) 0.0202(5) Uani 1 1 d . . .
Fe2 Fe 1.03043(5) 1.20625(4) 0.35923(3) 0.01679(11) Uani 1 1 d . . .
N2 N 0.7373(3) 0.3975(2) 0.04234(19) 0.0157(4) Uani 1 1 d . . .
C2 C 0.6537(3) 0.2547(3) 0.0129(2) 0.0207(5) Uani 1 1 d . . .
H2 H 0.7040 0.1860 -0.0378 0.025 Uiso 1 1 calc R . .
N3 N 0.8969(3) 0.6797(2) 0.07821(19) 0.0157(4) Uani 1 1 d . . .
C3 C 0.4962(3) 0.2035(3) 0.0540(3) 0.0236(5) Uani 1 1 d . . .
H3 H 0.4384 0.1014 0.0299 0.028 Uiso 1 1 calc R . .
N4 N 0.9515(3) 0.8196(2) 0.10395(19) 0.0166(4) Uani 1 1 d . . .
C4 C 0.4256(3) 0.3034(3) 0.1303(3) 0.0243(5) Uani 1 1 d . . .
H4 H 0.3201 0.2711 0.1612 0.029 Uiso 1 1 calc R . .
N5 N 0.8397(3) 0.8743(2) 0.17546(18) 0.0144(4) Uani 1 1 d . . .
C5 C 0.5096(3) 0.4517(3) 0.1617(2) 0.0206(5) Uani 1 1 d . . .
H5 H 0.4634 0.5225 0.2144 0.025 Uiso 1 1 calc R . .
C6 C 0.6635(3) 0.4935(3) 0.1135(2) 0.0151(4) Uani 1 1 d . . .
C7 C 0.7520(3) 0.6450(3) 0.1328(2) 0.0145(4) Uani 1 1 d . . .
C8 C 0.7143(3) 0.7697(3) 0.1954(2) 0.0150(4) Uani 1 1 d . . .
H8 H 0.6211 0.7803 0.2423 0.018 Uiso 1 1 calc R . .
C9 C 0.8549(3) 1.0221(2) 0.2146(2) 0.0153(4) Uani 1 1 d . . .
C10 C 0.7574(3) 1.0933(3) 0.3017(2) 0.0199(5) Uani 1 1 d . . .
H10 H 0.6785 1.0534 0.3468 0.024 Uiso 1 1 calc R . .
C11 C 0.8021(4) 1.2366(3) 0.3075(3) 0.0250(5) Uani 1 1 d . . .
H11 H 0.7569 1.3094 0.3576 0.030 Uiso 1 1 calc R . .
C12 C 0.9251(4) 1.2524(3) 0.2262(3) 0.0246(5) Uani 1 1 d . . .
H12 H 0.9766 1.3377 0.2134 0.030 Uiso 1 1 calc R . .
C13 C 0.9587(3) 1.1184(3) 0.1667(2) 0.0189(5) Uani 1 1 d . . .
H13 H 1.0349 1.0977 0.1072 0.023 Uiso 1 1 calc R . .
C14 C 1.2597(4) 1.3836(3) 0.4656(3) 0.0336(7) Uani 1 1 d . . .
H14 H 1.3084 1.4701 0.4541 0.040 Uiso 1 1 calc R . .
C15 C 1.3019(4) 1.2545(4) 0.4093(3) 0.0325(6) Uani 1 1 d . . .
H15 H 1.3843 1.2399 0.3536 0.039 Uiso 1 1 calc R . .
C16 C 1.2004(4) 1.1510(4) 0.4503(3) 0.0326(6) Uani 1 1 d . . .
H16 H 1.2026 1.0552 0.4270 0.039 Uiso 1 1 calc R . .
C17 C 1.0944(4) 1.2168(3) 0.5331(3) 0.0320(6) Uani 1 1 d . . .
H17 H 1.0135 1.1722 0.5746 0.038 Uiso 1 1 calc R . .
C18 C 1.1305(4) 1.3601(3) 0.5429(3) 0.0339(7) Uani 1 1 d . . .
H18 H 1.0783 1.4283 0.5919 0.041 Uiso 1 1 calc R . .


_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 2.100(2) . ?
Fe1 N1 2.100(2) 2_765 ?
Fe1 N3 2.191(2) . ?
Fe1 N3 2.191(2) 2_765 ?
Fe1 N2 2.214(2) . ?
Fe1 N2 2.214(2) 2_765 ?
S1 C1 1.623(3) . ?
N1 C1 1.160(4) . ?
Fe2 C9 2.025(3) . ?
Fe2 C17 2.044(3) . ?
Fe2 C12 2.045(3) . ?
Fe2 C18 2.048(3) . ?
Fe2 C11 2.048(3) . ?
Fe2 C10 2.049(3) . ?
Fe2 C13 2.052(3) . ?
Fe2 C14 2.052(3) . ?
Fe2 C16 2.053(3) . ?
Fe2 C15 2.054(3) . ?
N2 C2 1.343(3) . ?
N2 C6 1.348(3) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
N3 N4 1.313(3) . ?
N3 C7 1.365(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
N4 N5 1.352(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
N5 C8 1.354(3) . ?
N5 C9 1.414(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.462(3) . ?
C7 C8 1.369(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.426(3) . ?
C9 C10 1.427(3) . ?
C10 C11 1.427(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.431(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.419(5) . ?
C14 C18 1.432(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.428(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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 180.0 . 2_765 ?
N1 Fe1 N3 86.07(9) . . ?
N1 Fe1 N3 93.93(9) 2_765 . ?
N1 Fe1 N3 93.93(9) . 2_765 ?
N1 Fe1 N3 86.07(9) 2_765 2_765 ?
N3 Fe1 N3 180.0 . 2_765 ?
N1 Fe1 N2 90.53(9) . . ?
N1 Fe1 N2 89.47(9) 2_765 . ?
N3 Fe1 N2 76.16(8) . . ?
N3 Fe1 N2 103.84(8) 2_765 . ?
N1 Fe1 N2 89.47(9) . 2_765 ?
N1 Fe1 N2 90.53(9) 2_765 2_765 ?
N3 Fe1 N2 103.84(8) . 2_765 ?
N3 Fe1 N2 76.16(8) 2_765 2_765 ?
N2 Fe1 N2 180.00(11) . 2_765 ?
C1 N1 Fe1 145.8(2) . . ?
N1 C1 S1 178.8(2) . . ?
C9 Fe2 C17 122.36(11) . . ?
C9 Fe2 C12 68.34(10) . . ?
C17 Fe2 C12 158.03(13) . . ?
C9 Fe2 C18 156.34(11) . . ?
C17 Fe2 C18 40.56(13) . . ?
C12 Fe2 C18 122.03(13) . . ?
C9 Fe2 C11 68.18(10) . . ?
C17 Fe2 C11 121.67(13) . . ?
C12 Fe2 C11 40.53(12) . . ?
C18 Fe2 C11 104.96(13) . . ?
C9 Fe2 C10 40.98(10) . . ?
C17 Fe2 C10 105.73(12) . . ?
C12 Fe2 C10 68.85(11) . . ?
C18 Fe2 C10 119.09(12) . . ?
C11 Fe2 C10 40.77(10) . . ?
C9 Fe2 C13 40.94(9) . . ?
C17 Fe2 C13 159.11(12) . . ?
C12 Fe2 C13 40.87(10) . . ?
C18 Fe2 C13 159.74(12) . . ?
C11 Fe2 C13 68.69(11) . . ?
C10 Fe2 C13 69.44(11) . . ?
C9 Fe2 C14 162.16(12) . . ?
C17 Fe2 C14 68.38(13) . . ?
C12 Fe2 C14 107.17(12) . . ?
C18 Fe2 C14 40.88(13) . . ?
C11 Fe2 C14 120.41(13) . . ?
C10 Fe2 C14 155.29(12) . . ?
C13 Fe2 C14 124.46(12) . . ?
C9 Fe2 C16 109.51(12) . . ?
C17 Fe2 C16 40.80(13) . . ?
C12 Fe2 C16 159.50(13) . . ?
C18 Fe2 C16 68.49(14) . . ?
C11 Fe2 C16 159.31(12) . . ?
C10 Fe2 C16 123.85(12) . . ?
C13 Fe2 C16 124.01(12) . . ?
C14 Fe2 C16 68.28(13) . . ?
C9 Fe2 C15 126.45(12) . . ?
C17 Fe2 C15 68.20(13) . . ?
C12 Fe2 C15 123.28(12) . . ?
C18 Fe2 C15 68.33(14) . . ?
C11 Fe2 C15 157.25(12) . . ?
C10 Fe2 C15 161.65(12) . . ?
C13 Fe2 C15 109.69(12) . . ?
C14 Fe2 C15 40.45(13) . . ?
C16 Fe2 C15 40.42(12) . . ?
C2 N2 C6 118.1(2) . . ?
C2 N2 Fe1 127.19(17) . . ?
C6 N2 Fe1 114.53(15) . . ?
N2 C2 C3 122.5(2) . . ?
N2 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N4 N3 C7 109.87(19) . . ?
N4 N3 Fe1 137.05(15) . . ?
C7 N3 Fe1 112.12(15) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
N3 N4 N5 106.06(18) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N4 N5 C8 111.60(19) . . ?
N4 N5 C9 120.91(19) . . ?
C8 N5 C9 127.4(2) . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 122.9(2) . . ?
N2 C6 C7 115.3(2) . . ?
C5 C6 C7 121.7(2) . . ?
N3 C7 C8 108.1(2) . . ?
N3 C7 C6 119.8(2) . . ?
C8 C7 C6 132.0(2) . . ?
N5 C8 C7 104.38(19) . . ?
N5 C8 H8 127.8 . . ?
C7 C8 H8 127.8 . . ?
N5 C9 C13 125.4(2) . . ?
N5 C9 C10 124.5(2) . . ?
C13 C9 C10 109.9(2) . . ?
N5 C9 Fe2 129.01(17) . . ?
C13 C9 Fe2 70.54(14) . . ?
C10 C9 Fe2 70.42(14) . . ?
C9 C10 C11 106.3(2) . . ?
C9 C10 Fe2 68.59(14) . . ?
C11 C10 Fe2 69.58(15) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
Fe2 C10 H10 126.5 . . ?
C12 C11 C10 108.9(2) . . ?
C12 C11 Fe2 69.60(15) . . ?
C10 C11 Fe2 69.65(15) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
Fe2 C11 H11 126.8 . . ?
C11 C12 C13 108.6(2) . . ?
C11 C12 Fe2 69.87(16) . . ?
C13 C12 Fe2 69.82(14) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
Fe2 C12 H12 126.2 . . ?
C9 C13 C12 106.3(2) . . ?
C9 C13 Fe2 68.52(14) . . ?
C12 C13 Fe2 69.30(15) . . ?
C9 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
Fe2 C13 H13 126.9 . . ?
C15 C14 C18 107.8(3) . . ?
C15 C14 Fe2 69.84(17) . . ?
C18 C14 Fe2 69.41(16) . . ?
C15 C14 H14 126.1 . . ?
C18 C14 H14 126.1 . . ?
Fe2 C14 H14 126.2 . . ?
C16 C15 C14 108.5(3) . . ?
C16 C15 Fe2 69.75(17) . . ?
C14 C15 Fe2 69.72(17) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Fe2 C15 H15 126.4 . . ?
C15 C16 C17 107.6(3) . . ?
C15 C16 Fe2 69.83(17) . . ?
C17 C16 Fe2 69.28(17) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
Fe2 C16 H16 126.3 . . ?
C18 C17 C16 108.3(3) . . ?
C18 C17 Fe2 69.87(17) . . ?
C16 C17 Fe2 69.92(16) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Fe2 C17 H17 126.0 . . ?
C17 C18 C14 107.7(3) . . ?
C17 C18 Fe2 69.58(16) . . ?
C14 C18 Fe2 69.71(16) . . ?
C17 C18 H18 126.1 . . ?
C14 C18 H18 126.1 . . ?
Fe2 C18 H18 126.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.13
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.100
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
_database_code_depnum_ccdc_archive 'CCDC 1013546'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_hs478

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H41 Cl2 Co Fe2 N8 O8'
_chemical_formula_weight         1171.48

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.802(3)
_cell_length_b                   18.888(4)
_cell_length_c                   20.634(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.30(3)
_cell_angle_gamma                90.00
_cell_volume                     4959.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    1.082
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            106565
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         31.02
_reflns_number_total             14615
_reflns_number_gt                10895
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1024P)²+5.8272P] where P=(Fo²+2Fc²)/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         14615
_refine_ls_number_parameters     670
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1936
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.049
_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
Co1 Co 0.24483(3) 0.28624(2) 0.00726(2) 0.02578(10) Uani 1 1 d . . .
Fe1 Fe -0.29727(4) 0.25765(2) -0.17893(2) 0.02990(12) Uani 1 1 d . . .
Cl1 Cl 0.54003(7) 0.44918(5) 0.32161(5) 0.0432(2) Uani 1 1 d . . .
O1 O 0.6144(3) 0.4870(2) 0.3630(2) 0.0839(14) Uani 1 1 d . . .
N1 N 0.1791(2) 0.21252(13) 0.06102(14) 0.0289(5) Uani 1 1 d . . .
C1 C 0.2270(3) 0.17119(17) 0.10792(17) 0.0334(7) Uani 1 1 d . . .
H1 H 0.3013 0.1739 0.1172 0.040 Uiso 1 1 calc R . .
Fe2 Fe 0.79067(4) 0.27634(2) 0.19807(2) 0.02775(11) Uani 1 1 d . . .
Cl2 Cl 0.46218(7) 0.06000(4) 0.18462(4) 0.03349(17) Uani 1 1 d . . .
O2 O 0.5448(5) 0.4817(3) 0.2577(2) 0.1096(19) Uani 1 1 d . . .
N2 N 0.1070(2) 0.28833(13) -0.03442(13) 0.0279(5) Uani 1 1 d . . .
C2 C 0.1723(3) 0.12472(18) 0.14327(18) 0.0383(7) Uani 1 1 d . . .
H2 H 0.2088 0.0952 0.1755 0.046 Uiso 1 1 calc R . .
O3 O 0.5647(3) 0.37745(18) 0.3131(2) 0.0744(11) Uani 1 1 d . . .
N3 N 0.2652(2) 0.35599(13) -0.06470(13) 0.0284(5) Uani 1 1 d . . .
C3 C 0.0634(3) 0.12134(18) 0.13153(19) 0.0389(8) Uani 1 1 d . . .
H3 H 0.0241 0.0914 0.1568 0.047 Uiso 1 1 calc R . .
O4 O 0.4348(3) 0.4612(2) 0.3309(3) 0.1029(19) Uani 1 1 d . . .
N4 N 0.2225(2) 0.36727(13) 0.07604(13) 0.0281(5) Uani 1 1 d . . .
C4 C 0.0132(3) 0.16289(17) 0.08175(18) 0.0359(7) Uani 1 1 d . . .
H4 H -0.0611 0.1614 0.0720 0.043 Uiso 1 1 calc R . .
O5 O 0.5604(3) 0.0258(2) 0.1966(2) 0.0831(14) Uani 1 1 d . . .
N5 N 0.3836(2) 0.29254(13) 0.05251(13) 0.0272(5) Uani 1 1 d . . .
C5 C 0.0740(3) 0.20665(15) 0.04647(16) 0.0299(6) Uani 1 1 d . . .
O6 O 0.4733(4) 0.1225(3) 0.1510(3) 0.139(3) Uani 1 1 d . . .
N6 N 0.3228(2) 0.20219(15) -0.03749(14) 0.0323(6) Uani 1 1 d . . .
C6 C 0.0318(3) 0.25095(16) -0.00926(16) 0.0288(6) Uani 1 1 d . . .
O7 O 0.3843(3) 0.01758(19) 0.1481(2) 0.0670(10) Uani 1 1 d . . .
N7 N 0.7547(3) 0.12865(19) 0.01474(19) 0.0460(8) Uani 1 1 d . . .
C7 C -0.0727(3) 0.25700(16) -0.03450(17) 0.0321(6) Uani 1 1 d . . .
H7 H -0.1250 0.2294 -0.0171 0.039 Uiso 1 1 calc R . .
O8 O 0.4274(3) 0.0770(4) 0.2437(2) 0.126(3) Uani 1 1 d . . .
N8 N -0.2599(5) 0.4575(4) -0.0007(3) 0.099(2) Uiso 1 1 d D . .
C8 C -0.1008(3) 0.30419(16) -0.08595(16) 0.0302(6) Uani 1 1 d . . .
C9 C -0.0205(3) 0.34263(17) -0.11137(16) 0.0306(6) Uani 1 1 d . . .
H9 H -0.0370 0.3746 -0.1465 0.037 Uiso 1 1 calc R . .
C10 C 0.0824(3) 0.33353(16) -0.08479(15) 0.0287(6) Uani 1 1 d . . .
C11 C 0.1759(3) 0.37041(15) -0.10384(15) 0.0278(6) Uani 1 1 d . . .
C12 C 0.1745(3) 0.41449(16) -0.15785(16) 0.0319(6) Uani 1 1 d . . .
H12 H 0.1104 0.4246 -0.1840 0.038 Uiso 1 1 calc R . .
C13 C 0.2682(3) 0.44343(16) -0.17287(17) 0.0358(7) Uani 1 1 d . . .
H13 H 0.2698 0.4725 -0.2103 0.043 Uiso 1 1 calc R . .
C14 C 0.3587(3) 0.42946(18) -0.13283(18) 0.0381(8) Uani 1 1 d . . .
H14 H 0.4236 0.4495 -0.1420 0.046 Uiso 1 1 calc R . .
C15 C 0.3549(3) 0.38589(17) -0.07883(17) 0.0335(7) Uani 1 1 d . . .
H15 H 0.4178 0.3770 -0.0511 0.040 Uiso 1 1 calc R . .
C16 C -0.2113(3) 0.31604(17) -0.10995(17) 0.0330(7) Uani 1 1 d . . .
C17 C -0.2505(3) 0.35976(17) -0.16405(19) 0.0372(7) Uani 1 1 d . . .
H17 H -0.2091 0.3862 -0.1909 0.045 Uiso 1 1 calc R . .
C18 C -0.3622(3) 0.35647(19) -0.1704(2) 0.0414(8) Uani 1 1 d . . .
H18 H -0.4083 0.3811 -0.2019 0.050 Uiso 1 1 calc R . .
C19 C -0.3929(3) 0.3106(2) -0.12211(19) 0.0405(8) Uani 1 1 d . . .
H19 H -0.4632 0.2986 -0.1159 0.049 Uiso 1 1 calc R . .
C20 C -0.3008(3) 0.2850(2) -0.08404(18) 0.0376(7) Uani 1 1 d . . .
H20 H -0.2989 0.2534 -0.0482 0.045 Uiso 1 1 calc R . .
C21 C -0.1984(3) 0.17974(18) -0.20330(19) 0.0395(8) Uani 1 1 d . . .
H21 H -0.1280 0.1729 -0.1844 0.047 Uiso 1 1 calc R . .
C22 C -0.2314(3) 0.22275(19) -0.25897(18) 0.0371(7) Uani 1 1 d . . .
H22 H -0.1868 0.2492 -0.2839 0.045 Uiso 1 1 calc R . .
C23 C -0.3422(3) 0.21875(17) -0.27024(17) 0.0347(7) Uani 1 1 d . . .
H23 H -0.3852 0.2423 -0.3040 0.042 Uiso 1 1 calc R . .
C24 C -0.3782(3) 0.17331(19) -0.22231(18) 0.0401(8) Uani 1 1 d . . .
H24 H -0.4494 0.1614 -0.2185 0.048 Uiso 1 1 calc R . .
C25 C -0.2900(4) 0.14898(18) -0.18138(19) 0.0447(9) Uani 1 1 d . . .
H25 H -0.2913 0.1176 -0.1455 0.054 Uiso 1 1 calc R . .
C26 C 0.1335(3) 0.39919(17) 0.08886(17) 0.0330(6) Uani 1 1 d . . .
H26 H 0.0708 0.3903 0.0609 0.040 Uiso 1 1 calc R . .
C27 C 0.1293(3) 0.44433(17) 0.14093(18) 0.0366(7) Uani 1 1 d . . .
H27 H 0.0646 0.4658 0.1486 0.044 Uiso 1 1 calc R . .
C28 C 0.2195(3) 0.45823(16) 0.18185(17) 0.0361(7) Uani 1 1 d . . .
H28 H 0.2175 0.4885 0.2185 0.043 Uiso 1 1 calc R . .
C29 C 0.3135(3) 0.42723(16) 0.16871(16) 0.0322(6) Uani 1 1 d . . .
H29 H 0.3771 0.4366 0.1955 0.039 Uiso 1 1 calc R . .
C30 C 0.3118(3) 0.38192(15) 0.11507(15) 0.0277(6) Uani 1 1 d . . .
C31 C 0.4053(3) 0.34270(15) 0.09838(15) 0.0279(6) Uani 1 1 d . . .
C32 C 0.5074(3) 0.35582(16) 0.12553(16) 0.0293(6) Uani 1 1 d . . .
H32 H 0.5211 0.3920 0.1573 0.035 Uiso 1 1 calc R . .
C33 C 0.5902(3) 0.31549(16) 0.10590(15) 0.0286(6) Uani 1 1 d . . .
C34 C 0.5645(3) 0.26104(16) 0.06095(16) 0.0306(6) Uani 1 1 d . . .
H34 H 0.6180 0.2309 0.0482 0.037 Uiso 1 1 calc R . .
C35 C 0.4616(3) 0.25116(16) 0.03507(16) 0.0293(6) Uani 1 1 d . . .
C36 C 0.4242(3) 0.19698(18) -0.01432(17) 0.0329(6) Uani 1 1 d . . .
C37 C 0.4884(3) 0.1437(2) -0.0336(2) 0.0505(10) Uani 1 1 d . . .
H37 H 0.5603 0.1411 -0.0166 0.061 Uiso 1 1 calc R . .
C38 C 0.4449(4) 0.0939(3) -0.0788(3) 0.0607(13) Uani 1 1 d . . .
H38 H 0.4872 0.0573 -0.0937 0.073 Uiso 1 1 calc R . .
C39 C 0.3403(4) 0.0985(2) -0.1014(2) 0.0502(10) Uani 1 1 d . . .
H39 H 0.3089 0.0645 -0.1315 0.060 Uiso 1 1 calc R . .
C40 C 0.2814(3) 0.1529(2) -0.08010(18) 0.0391(8) Uani 1 1 d . . .
H40 H 0.2090 0.1559 -0.0959 0.047 Uiso 1 1 calc R . .
C41 C 0.6992(3) 0.33151(16) 0.12945(17) 0.0312(6) Uani 1 1 d . . .
C42 C 0.7349(3) 0.37680(16) 0.18363(18) 0.0342(7) Uani 1 1 d . . .
H42 H 0.6916 0.4017 0.2105 0.041 Uiso 1 1 calc R . .
C43 C 0.8466(3) 0.37753(18) 0.1897(2) 0.0394(8) Uani 1 1 d . . .
H43 H 0.8907 0.4033 0.2214 0.047 Uiso 1 1 calc R . .
C44 C 0.8814(3) 0.3332(2) 0.14059(19) 0.0393(8) Uani 1 1 d . . .
H44 H 0.9523 0.3243 0.1337 0.047 Uiso 1 1 calc R . .
C45 C 0.7905(3) 0.30467(19) 0.10352(17) 0.0348(7) Uani 1 1 d . . .
H45 H 0.7906 0.2731 0.0676 0.042 Uiso 1 1 calc R . .
C46 C 0.8805(3) 0.19705(19) 0.24293(18) 0.0392(8) Uani 1 1 d . . .
H46 H 0.9527 0.1886 0.2391 0.047 Uiso 1 1 calc R . .
C47 C 0.7937(3) 0.16812(18) 0.20266(18) 0.0401(8) Uani 1 1 d . . .
H47 H 0.7981 0.1364 0.1674 0.048 Uiso 1 1 calc R . .
C48 C 0.6996(3) 0.19442(18) 0.22377(19) 0.0381(8) Uani 1 1 d . . .
H48 H 0.6302 0.1838 0.2051 0.046 Uiso 1 1 calc R . .
C49 C 0.7283(3) 0.24007(18) 0.27853(17) 0.0351(7) Uani 1 1 d . . .
H49 H 0.6811 0.2651 0.3027 0.042 Uiso 1 1 calc R . .
C50 C 0.8392(3) 0.24104(19) 0.29000(17) 0.0359(7) Uani 1 1 d . . .
H50 H 0.8794 0.2668 0.3235 0.043 Uiso 1 1 calc R . .
C51 C 0.7771(3) 0.0738(2) -0.00185(19) 0.0406(8) Uani 1 1 d . . .
C52 C 0.8093(4) 0.0050(2) -0.0246(2) 0.0580(12) Uani 1 1 d . . .
H52A H 0.8575 0.0117 -0.0579 0.087 Uiso 1 1 calc R . .
H52B H 0.7472 -0.0213 -0.0434 0.087 Uiso 1 1 calc R . .
H52C H 0.8448 -0.0217 0.0122 0.087 Uiso 1 1 calc R . .
C53 C -0.1779(6) 0.4631(5) 0.0102(5) 0.052(2) Uiso 0.50 1 d PD A 1
C54 C -0.0729(8) 0.4748(7) 0.0206(7) 0.081(3) Uiso 0.50 1 d PD A 1
C53' C -0.3451(6) 0.4649(5) -0.0088(5) 0.058(2) Uiso 0.50 1 d PD A 2
C54' C -0.4518(8) 0.4789(7) -0.0177(6) 0.074(3) Uiso 0.50 1 d PD . 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
Co1 N2 1.876(3) . ?
Co1 N5 1.918(3) . ?
Co1 N1 2.020(3) . ?
Co1 N3 2.024(3) . ?
Co1 N4 2.128(3) . ?
Co1 N6 2.138(3) . ?
Fe1 C16 2.027(3) . ?
Fe1 C20 2.031(4) . ?
Fe1 C17 2.033(3) . ?
Fe1 C21 2.040(3) . ?
Fe1 C22 2.044(4) . ?
Fe1 C23 2.045(3) . ?
Fe1 C19 2.046(4) . ?
Fe1 C24 2.052(3) . ?
Fe1 C25 2.056(4) . ?
Fe1 C18 2.058(3) . ?
Cl1 O4 1.399(4) . ?
Cl1 O1 1.403(4) . ?
Cl1 O3 1.407(3) . ?
Cl1 O2 1.462(5) . ?
N1 C1 1.339(4) . ?
N1 C5 1.352(4) . ?
C1 C2 1.381(5) . ?
Fe2 C45 2.023(3) . ?
Fe2 C41 2.024(3) . ?
Fe2 C42 2.038(3) . ?
Fe2 C49 2.039(3) . ?
Fe2 C48 2.042(3) . ?
Fe2 C50 2.042(3) . ?
Fe2 C47 2.046(3) . ?
Fe2 C46 2.047(3) . ?
Fe2 C44 2.052(3) . ?
Fe2 C43 2.055(3) . ?
Cl2 O8 1.382(4) . ?
Cl2 O6 1.385(4) . ?
Cl2 O5 1.411(3) . ?
Cl2 O7 1.428(3) . ?
N2 C6 1.344(4) . ?
N2 C10 1.355(4) . ?
C2 C3 1.390(6) . ?
N3 C15 1.340(4) . ?
N3 C11 1.353(4) . ?
C3 C4 1.392(5) . ?
N4 C26 1.341(4) . ?
N4 C30 1.353(4) . ?
C4 C5 1.394(5) . ?
N5 C31 1.346(4) . ?
N5 C35 1.347(4) . ?
C5 C6 1.476(5) . ?
N6 C36 1.337(5) . ?
N6 C40 1.348(4) . ?
C6 C7 1.386(5) . ?
N7 C51 1.138(5) . ?
C7 C8 1.402(5) . ?
N8 C53 1.054(7) . ?
N8 C53' 1.094(7) . ?
C8 C9 1.406(5) . ?
C8 C16 1.464(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.475(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.384(5) . ?
C13 C14 1.373(6) . ?
C14 C15 1.390(5) . ?
C16 C17 1.434(5) . ?
C16 C20 1.441(5) . ?
C17 C18 1.423(5) . ?
C18 C19 1.409(6) . ?
C19 C20 1.427(5) . ?
C21 C25 1.426(6) . ?
C21 C22 1.432(5) . ?
C22 C23 1.414(5) . ?
C23 C24 1.424(5) . ?
C24 C25 1.411(6) . ?
C26 C27 1.377(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.391(5) . ?
C29 C30 1.398(4) . ?
C30 C31 1.480(4) . ?
C31 C32 1.386(5) . ?
C32 C33 1.401(5) . ?
C33 C34 1.400(4) . ?
C33 C41 1.458(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.486(4) . ?
C36 C37 1.386(5) . ?
C37 C38 1.395(6) . ?
C38 C39 1.372(6) . ?
C39 C40 1.375(6) . ?
C41 C45 1.430(5) . ?
C41 C42 1.442(5) . ?
C42 C43 1.421(5) . ?
C43 C44 1.423(6) . ?
C44 C45 1.426(5) . ?
C46 C47 1.422(6) . ?
C46 C50 1.423(5) . ?
C47 C48 1.415(6) . ?
C48 C49 1.437(5) . ?
C49 C50 1.414(5) . ?
C51 C52 1.456(6) . ?
C53 C54 1.356(9) . ?
C53' C54' 1.383(8) . ?
C54' C54' 1.70(2) 3_465 ?

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 Co1 N5 174.88(11) . . ?
N2 Co1 N1 80.75(12) . . ?
N5 Co1 N1 101.23(11) . . ?
N2 Co1 N3 80.82(12) . . ?
N5 Co1 N3 97.44(11) . . ?
N1 Co1 N3 161.23(11) . . ?
N2 Co1 N4 95.87(11) . . ?
N5 Co1 N4 79.38(11) . . ?
N1 Co1 N4 92.01(11) . . ?
N3 Co1 N4 93.36(11) . . ?
N2 Co1 N6 106.12(11) . . ?
N5 Co1 N6 78.75(11) . . ?
N1 Co1 N6 88.14(11) . . ?
N3 Co1 N6 93.58(11) . . ?
N4 Co1 N6 157.73(11) . . ?
C16 Fe1 C20 41.61(14) . . ?
C16 Fe1 C17 41.36(14) . . ?
C20 Fe1 C17 69.52(16) . . ?
C16 Fe1 C21 105.17(15) . . ?
C20 Fe1 C21 120.11(16) . . ?
C17 Fe1 C21 122.75(16) . . ?
C16 Fe1 C22 120.15(15) . . ?
C20 Fe1 C22 156.36(15) . . ?
C17 Fe1 C22 106.68(16) . . ?
C21 Fe1 C22 41.06(15) . . ?
C16 Fe1 C23 156.69(15) . . ?
C20 Fe1 C23 161.09(15) . . ?
C17 Fe1 C23 121.90(15) . . ?
C21 Fe1 C23 68.48(15) . . ?
C22 Fe1 C23 40.47(15) . . ?
C16 Fe1 C19 69.18(14) . . ?
C20 Fe1 C19 40.96(15) . . ?
C17 Fe1 C19 68.58(16) . . ?
C21 Fe1 C19 156.95(17) . . ?
C22 Fe1 C19 161.12(16) . . ?
C23 Fe1 C19 125.30(15) . . ?
C16 Fe1 C24 159.73(15) . . ?
C20 Fe1 C24 123.69(16) . . ?
C17 Fe1 C24 158.27(15) . . ?
C21 Fe1 C24 68.28(16) . . ?
C22 Fe1 C24 68.33(16) . . ?
C23 Fe1 C24 40.68(15) . . ?
C19 Fe1 C24 108.91(16) . . ?
C16 Fe1 C25 122.54(15) . . ?
C20 Fe1 C25 106.50(16) . . ?
C17 Fe1 C25 159.65(16) . . ?
C21 Fe1 C25 40.75(17) . . ?
C22 Fe1 C25 68.55(16) . . ?
C23 Fe1 C25 68.14(15) . . ?
C19 Fe1 C25 122.25(18) . . ?
C24 Fe1 C25 40.20(16) . . ?
C16 Fe1 C18 68.88(14) . . ?
C20 Fe1 C18 68.56(16) . . ?
C17 Fe1 C18 40.70(15) . . ?
C21 Fe1 C18 160.48(17) . . ?
C22 Fe1 C18 124.60(16) . . ?
C23 Fe1 C18 109.23(15) . . ?
C19 Fe1 C18 40.14(17) . . ?
C24 Fe1 C18 123.51(16) . . ?
C25 Fe1 C18 158.04(18) . . ?
O4 Cl1 O1 115.7(3) . . ?
O4 Cl1 O3 114.0(2) . . ?
O1 Cl1 O3 114.8(2) . . ?
O4 Cl1 O2 101.0(4) . . ?
O1 Cl1 O2 104.0(3) . . ?
O3 Cl1 O2 105.0(3) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Co1 127.9(2) . . ?
C5 N1 Co1 113.5(2) . . ?
N1 C1 C2 122.3(3) . . ?
C45 Fe2 C41 41.40(14) . . ?
C45 Fe2 C42 69.48(15) . . ?
C41 Fe2 C42 41.58(14) . . ?
C45 Fe2 C49 156.26(15) . . ?
C41 Fe2 C49 119.63(14) . . ?
C42 Fe2 C49 105.64(15) . . ?
C45 Fe2 C48 120.71(15) . . ?
C41 Fe2 C48 105.60(14) . . ?
C42 Fe2 C48 122.87(15) . . ?
C49 Fe2 C48 41.23(15) . . ?
C45 Fe2 C50 161.88(15) . . ?
C41 Fe2 C50 155.70(15) . . ?
C42 Fe2 C50 120.38(15) . . ?
C49 Fe2 C50 40.55(15) . . ?
C48 Fe2 C50 68.61(15) . . ?
C45 Fe2 C47 107.87(15) . . ?
C41 Fe2 C47 123.58(15) . . ?
C42 Fe2 C47 160.29(15) . . ?
C49 Fe2 C47 68.51(15) . . ?
C48 Fe2 C47 40.49(16) . . ?
C50 Fe2 C47 68.20(15) . . ?
C45 Fe2 C46 124.82(16) . . ?
C41 Fe2 C46 161.13(15) . . ?
C42 Fe2 C46 156.64(15) . . ?
C49 Fe2 C46 68.69(15) . . ?
C48 Fe2 C46 68.67(16) . . ?
C50 Fe2 C46 40.75(15) . . ?
C47 Fe2 C46 40.65(16) . . ?
C45 Fe2 C44 40.96(15) . . ?
C41 Fe2 C44 69.31(14) . . ?
C42 Fe2 C44 68.87(15) . . ?
C49 Fe2 C44 160.72(16) . . ?
C48 Fe2 C44 157.23(16) . . ?
C50 Fe2 C44 125.04(15) . . ?
C47 Fe2 C44 122.72(16) . . ?
C46 Fe2 C44 108.61(16) . . ?
C45 Fe2 C43 68.69(16) . . ?
C41 Fe2 C43 69.06(14) . . ?
C42 Fe2 C43 40.65(14) . . ?
C49 Fe2 C43 123.52(16) . . ?
C48 Fe2 C43 160.16(17) . . ?
C50 Fe2 C43 107.96(16) . . ?
C47 Fe2 C43 158.13(16) . . ?
C46 Fe2 C43 122.35(16) . . ?
C44 Fe2 C43 40.56(16) . . ?
O8 Cl2 O6 107.7(5) . . ?
O8 Cl2 O5 108.7(3) . . ?
O6 Cl2 O5 109.8(3) . . ?
O8 Cl2 O7 108.8(3) . . ?
O6 Cl2 O7 108.5(3) . . ?
O5 Cl2 O7 113.1(2) . . ?
C6 N2 C10 120.7(3) . . ?
C6 N2 Co1 119.3(2) . . ?
C10 N2 Co1 119.5(2) . . ?
C1 C2 C3 119.7(3) . . ?
C15 N3 C11 118.3(3) . . ?
C15 N3 Co1 128.1(2) . . ?
C11 N3 Co1 113.6(2) . . ?
C2 C3 C4 118.4(3) . . ?
C26 N4 C30 118.1(3) . . ?
C26 N4 Co1 129.4(2) . . ?
C30 N4 Co1 112.2(2) . . ?
C3 C4 C5 118.7(3) . . ?
C31 N5 C35 119.7(3) . . ?
C31 N5 Co1 119.6(2) . . ?
C35 N5 Co1 120.5(2) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 113.4(3) . . ?
C4 C5 C6 124.4(3) . . ?
C36 N6 C40 118.6(3) . . ?
C36 N6 Co1 112.4(2) . . ?
C40 N6 Co1 128.7(3) . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C5 112.5(3) . . ?
C7 C6 C5 126.5(3) . . ?
C6 C7 C8 119.6(3) . . ?
C53 N8 C53' 166.5(12) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 C16 120.7(3) . . ?
C9 C8 C16 120.9(3) . . ?
C10 C9 C8 119.5(3) . . ?
N2 C10 C9 120.9(3) . . ?
N2 C10 C11 112.0(3) . . ?
C9 C10 C11 127.0(3) . . ?
N3 C11 C12 122.3(3) . . ?
N3 C11 C10 113.8(3) . . ?
C12 C11 C10 123.8(3) . . ?
C13 C12 C11 118.7(3) . . ?
C14 C13 C12 119.0(3) . . ?
C13 C14 C15 119.7(3) . . ?
N3 C15 C14 122.0(3) . . ?
C17 C16 C20 107.4(3) . . ?
C17 C16 C8 126.4(3) . . ?
C20 C16 C8 126.2(3) . . ?
C17 C16 Fe1 69.53(18) . . ?
C20 C16 Fe1 69.32(19) . . ?
C8 C16 Fe1 125.8(2) . . ?
C18 C17 C16 108.0(3) . . ?
C18 C17 Fe1 70.6(2) . . ?
C16 C17 Fe1 69.10(19) . . ?
C19 C18 C17 108.5(3) . . ?
C19 C18 Fe1 69.5(2) . . ?
C17 C18 Fe1 68.68(19) . . ?
C18 C19 C20 108.6(3) . . ?
C18 C19 Fe1 70.4(2) . . ?
C20 C19 Fe1 68.9(2) . . ?
C19 C20 C16 107.5(4) . . ?
C19 C20 Fe1 70.1(2) . . ?
C16 C20 Fe1 69.1(2) . . ?
C25 C21 C22 107.8(3) . . ?
C25 C21 Fe1 70.2(2) . . ?
C22 C21 Fe1 69.63(19) . . ?
C23 C22 C21 107.7(3) . . ?
C23 C22 Fe1 69.8(2) . . ?
C21 C22 Fe1 69.3(2) . . ?
C22 C23 C24 108.3(3) . . ?
C22 C23 Fe1 69.7(2) . . ?
C24 C23 Fe1 69.91(19) . . ?
C25 C24 C23 108.2(4) . . ?
C25 C24 Fe1 70.0(2) . . ?
C23 C24 Fe1 69.41(19) . . ?
C24 C25 C21 108.0(3) . . ?
C24 C25 Fe1 69.8(2) . . ?
C21 C25 Fe1 69.0(2) . . ?
N4 C26 C27 122.6(3) . . ?
C26 C27 C28 119.6(3) . . ?
C27 C28 C29 119.0(3) . . ?
C28 C29 C30 118.3(3) . . ?
N4 C30 C29 122.4(3) . . ?
N4 C30 C31 114.3(3) . . ?
C29 C30 C31 123.2(3) . . ?
N5 C31 C32 121.5(3) . . ?
N5 C31 C30 114.0(3) . . ?
C32 C31 C30 124.5(3) . . ?
C31 C32 C33 119.7(3) . . ?
C34 C33 C32 117.4(3) . . ?
C34 C33 C41 121.4(3) . . ?
C32 C33 C41 121.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
N5 C35 C34 121.5(3) . . ?
N5 C35 C36 113.0(3) . . ?
C34 C35 C36 125.5(3) . . ?
N6 C36 C37 122.3(3) . . ?
N6 C36 C35 114.9(3) . . ?
C37 C36 C35 122.8(3) . . ?
C36 C37 C38 118.4(4) . . ?
C39 C38 C37 119.2(4) . . ?
C38 C39 C40 119.2(4) . . ?
N6 C40 C39 122.3(4) . . ?
C45 C41 C42 107.3(3) . . ?
C45 C41 C33 126.4(3) . . ?
C42 C41 C33 126.3(3) . . ?
C45 C41 Fe2 69.24(19) . . ?
C42 C41 Fe2 69.71(18) . . ?
C33 C41 Fe2 125.8(2) . . ?
C43 C42 C41 107.7(3) . . ?
C43 C42 Fe2 70.32(19) . . ?
C41 C42 Fe2 68.72(18) . . ?
C42 C43 C44 108.8(3) . . ?
C42 C43 Fe2 69.04(18) . . ?
C44 C43 Fe2 69.62(19) . . ?
C43 C44 C45 107.7(3) . . ?
C43 C44 Fe2 69.8(2) . . ?
C45 C44 Fe2 68.42(19) . . ?
C44 C45 C41 108.5(3) . . ?
C44 C45 Fe2 70.6(2) . . ?
C41 C45 Fe2 69.36(19) . . ?
C47 C46 C50 107.3(3) . . ?
C47 C46 Fe2 69.7(2) . . ?
C50 C46 Fe2 69.46(19) . . ?
C48 C47 C46 108.8(3) . . ?
C48 C47 Fe2 69.59(19) . . ?
C46 C47 Fe2 69.7(2) . . ?
C47 C48 C49 107.5(3) . . ?
C47 C48 Fe2 69.9(2) . . ?
C49 C48 Fe2 69.26(19) . . ?
C50 C49 C48 107.7(3) . . ?
C50 C49 Fe2 69.86(19) . . ?
C48 C49 Fe2 69.52(19) . . ?
C49 C50 C46 108.6(3) . . ?
C49 C50 Fe2 69.6(2) . . ?
C46 C50 Fe2 69.8(2) . . ?
N7 C51 C52 177.5(5) . . ?
N8 C53 C54 175.2(12) . . ?
N8 C53' C54' 176.1(12) . . ?
C53' C54' C54' 141.7(14) . 3_465 ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.110
_database_code_depnum_ccdc_archive 'CCDC 1013547'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_hs485

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Cl2 Fe3 N6 O9'
_chemical_formula_weight         1153.35

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   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                   12.833(3)
_cell_length_b                   21.216(4)
_cell_length_c                   19.474(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.19(3)
_cell_angle_gamma                90.00
_cell_volume                     5091.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.012
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96072
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         31.53
_reflns_number_total             14467
_reflns_number_gt                10422
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1027P)²+35.8445P] where P=(Fo²+2Fc²)/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         14467
_refine_ls_number_parameters     651
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2768
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.102
_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 0.28644(6) 0.87286(4) 0.26181(4) 0.02544(18) Uani 1 1 d . . .
Cl1 Cl 0.32888(11) 0.11892(7) 0.01748(7) 0.0325(3) Uani 1 1 d . . .
O1 O 0.4350(3) 0.1146(2) 0.0690(3) 0.0401(10) Uani 1 1 d . . .
N1 N 0.4236(3) 0.8546(2) 0.3364(3) 0.0279(9) Uani 1 1 d . . .
C1 C 0.4936(4) 0.8966(3) 0.3759(3) 0.0329(12) Uani 1 1 d . . .
H1 H 0.4799 0.9403 0.3672 0.039 Uiso 1 1 calc R . .
Fe2 Fe 0.20875(6) 1.22385(4) 0.23992(4) 0.02628(18) Uani 1 1 d . . .
Cl2 Cl 0.10069(10) 1.36780(6) -0.02160(7) 0.0291(3) Uani 1 1 d . . .
O2 O 0.3282(6) 0.1704(3) -0.0286(4) 0.083(2) Uani 1 1 d . . .
N2 N 0.2830(3) 0.7842(2) 0.2576(2) 0.0258(9) Uani 1 1 d . . .
C2 C 0.5858(5) 0.8779(3) 0.4293(3) 0.0363(12) Uani 1 1 d . . .
H2 H 0.6354 0.9085 0.4554 0.044 Uiso 1 1 calc R . .
Fe3 Fe 0.21593(6) 0.51589(4) 0.24373(5) 0.0312(2) Uani 1 1 d . . .
O3 O 0.3098(7) 0.0630(3) -0.0219(4) 0.096(3) Uani 1 1 d . . .
N3 N 0.1478(4) 0.8615(2) 0.1873(3) 0.0314(10) Uani 1 1 d . . .
C3 C 0.6039(5) 0.8143(3) 0.4436(3) 0.0337(12) Uani 1 1 d . . .
H3 H 0.6652 0.8008 0.4805 0.040 Uiso 1 1 calc R . .
O4 O 0.2530(6) 0.1282(5) 0.0544(3) 0.113(4) Uani 1 1 d . . .
N4 N 0.2137(4) 0.8897(2) 0.3366(3) 0.0290(9) Uani 1 1 d . . .
C4 C 0.5317(4) 0.7705(3) 0.4036(3) 0.0298(11) Uani 1 1 d . . .
H4 H 0.5427 0.7267 0.4127 0.036 Uiso 1 1 calc R . .
O5 O 0.1786(5) 1.3710(3) -0.0618(3) 0.0538(14) Uani 1 1 d . . .
N5 N 0.2947(3) 0.9617(2) 0.2632(2) 0.0267(9) Uani 1 1 d . . .
C5 C 0.4428(4) 0.7920(2) 0.3499(3) 0.0256(10) Uani 1 1 d . . .
O6 O -0.0067(4) 1.3753(2) -0.0689(3) 0.0482(12) Uani 1 1 d . . .
N6 N 0.3617(4) 0.8856(2) 0.1868(3) 0.0284(9) Uani 1 1 d . . .
C6 C 0.3649(4) 0.7508(3) 0.3005(3) 0.0267(10) Uani 1 1 d . . .
O7 O 0.1101(4) 1.3081(2) 0.0131(3) 0.0521(13) Uani 1 1 d . . .
C7 C 0.3723(4) 0.6865(3) 0.2920(3) 0.0289(11) Uani 1 1 d . . .
H7 H 0.4300 0.6635 0.3232 0.035 Uiso 1 1 calc R . .
O8 O 0.1212(4) 1.4177(3) 0.0293(3) 0.0535(14) Uani 1 1 d . . .
C8 C 0.2946(4) 0.6547(3) 0.2372(3) 0.0274(10) Uani 1 1 d . . .
O9 O 0.7748(19) 1.2780(9) 0.5111(13) 0.197(12) Uiso 0.50 1 d PD . .
C9 C 0.2093(4) 0.6910(3) 0.1944(3) 0.0301(11) Uani 1 1 d . . .
H9 H 0.1540 0.6715 0.1577 0.036 Uiso 1 1 calc R . .
C10 C 0.2061(4) 0.7558(3) 0.2059(3) 0.0269(10) Uani 1 1 d . . .
C11 C 0.1258(4) 0.8009(3) 0.1651(3) 0.0290(11) Uani 1 1 d . . .
C12 C 0.0359(5) 0.7844(3) 0.1100(3) 0.0341(12) Uani 1 1 d . . .
H12 H 0.0238 0.7417 0.0954 0.041 Uiso 1 1 calc R . .
C13 C -0.0359(5) 0.8307(3) 0.0767(4) 0.0420(15) Uani 1 1 d . . .
H13 H -0.0979 0.8205 0.0384 0.050 Uiso 1 1 calc R . .
C14 C -0.0160(6) 0.8923(4) 0.0999(4) 0.0497(18) Uani 1 1 d . . .
H14 H -0.0653 0.9248 0.0786 0.060 Uiso 1 1 calc R . .
C15 C 0.0768(5) 0.9063(3) 0.1548(4) 0.0409(15) Uani 1 1 d . . .
H15 H 0.0905 0.9488 0.1698 0.049 Uiso 1 1 calc R . .
C16 C 0.3067(4) 0.5881(2) 0.2226(3) 0.0290(11) Uani 1 1 d . . .
C17 C 0.3746(4) 0.5419(3) 0.2679(4) 0.0352(13) Uani 1 1 d . . .
H17 H 0.4215 0.5497 0.3143 0.042 Uiso 1 1 calc R . .
C18 C 0.3610(5) 0.4837(3) 0.2328(4) 0.0423(15) Uani 1 1 d . . .
H18 H 0.3964 0.4454 0.2512 0.051 Uiso 1 1 calc R . .
C19 C 0.2852(5) 0.4918(3) 0.1653(4) 0.0430(15) Uani 1 1 d . . .
H19 H 0.2610 0.4599 0.1303 0.052 Uiso 1 1 calc R . .
C20 C 0.2512(5) 0.5559(3) 0.1582(3) 0.0349(12) Uani 1 1 d . . .
H20 H 0.2006 0.5741 0.1179 0.042 Uiso 1 1 calc R . .
C21 C 0.1571(6) 0.4481(3) 0.2967(5) 0.056(2) Uani 1 1 d . . .
H21 H 0.1901 0.4086 0.3121 0.067 Uiso 1 1 calc R . .
C22 C 0.0824(6) 0.4601(3) 0.2298(5) 0.054(2) Uani 1 1 d . . .
H22 H 0.0571 0.4309 0.1918 0.065 Uiso 1 1 calc R . .
C23 C 0.0529(4) 0.5238(3) 0.2305(4) 0.0391(14) Uani 1 1 d . . .
H23 H 0.0018 0.5450 0.1927 0.047 Uiso 1 1 calc R . .
C24 C 0.1100(5) 0.5513(4) 0.2950(4) 0.0435(15) Uani 1 1 d . . .
H24 H 0.1061 0.5941 0.3083 0.052 Uiso 1 1 calc R . .
C25 C 0.1749(6) 0.5038(4) 0.3369(5) 0.0539(19) Uani 1 1 d . . .
H25 H 0.2220 0.5086 0.3838 0.065 Uiso 1 1 calc R . .
C26 C 0.1678(5) 0.8480(3) 0.3711(4) 0.0363(13) Uani 1 1 d . . .
H26 H 0.1653 0.8050 0.3572 0.044 Uiso 1 1 calc R . .
C27 C 0.1239(5) 0.8646(3) 0.4260(4) 0.0418(14) Uani 1 1 d . . .
H27 H 0.0923 0.8336 0.4491 0.050 Uiso 1 1 calc R . .
C28 C 0.1267(5) 0.9278(3) 0.4467(4) 0.0392(14) Uani 1 1 d . . .
H28 H 0.0967 0.9405 0.4840 0.047 Uiso 1 1 calc R . .
C29 C 0.1740(4) 0.9715(3) 0.4119(3) 0.0324(11) Uani 1 1 d . . .
H29 H 0.1785 1.0146 0.4257 0.039 Uiso 1 1 calc R . .
C30 C 0.2147(4) 0.9514(3) 0.3568(3) 0.0285(10) Uani 1 1 d . . .
C31 C 0.2601(4) 0.9938(3) 0.3125(3) 0.0272(10) Uani 1 1 d . . .
C32 C 0.2713(4) 1.0583(3) 0.3183(3) 0.0278(10) Uani 1 1 d . . .
H32 H 0.2489 1.0803 0.3542 0.033 Uiso 1 1 calc R . .
C33 C 0.3159(4) 1.0913(3) 0.2708(3) 0.0284(11) Uani 1 1 d . . .
C34 C 0.3471(4) 1.0571(2) 0.2181(3) 0.0257(10) Uani 1 1 d . . .
H34 H 0.3752 1.0782 0.1841 0.031 Uiso 1 1 calc R . .
C35 C 0.3364(4) 0.9919(2) 0.2164(3) 0.0260(10) Uani 1 1 d . . .
C36 C 0.3715(4) 0.9472(3) 0.1693(3) 0.0265(10) Uani 1 1 d . . .
C37 C 0.4137(4) 0.9648(3) 0.1137(3) 0.0297(11) Uani 1 1 d . . .
H37 H 0.4183 1.0080 0.1020 0.036 Uiso 1 1 calc R . .
C38 C 0.4489(5) 0.9182(3) 0.0759(3) 0.0360(13) Uani 1 1 d . . .
H38 H 0.4772 0.9290 0.0373 0.043 Uiso 1 1 calc R . .
C39 C 0.4426(5) 0.8557(3) 0.0945(4) 0.0373(13) Uani 1 1 d . . .
H39 H 0.4681 0.8232 0.0699 0.045 Uiso 1 1 calc R . .
C40 C 0.3982(5) 0.8413(3) 0.1500(3) 0.0340(12) Uani 1 1 d . . .
H40 H 0.3934 0.7984 0.1624 0.041 Uiso 1 1 calc R . .
C41 C 0.3307(4) 1.1597(3) 0.2764(3) 0.0292(11) Uani 1 1 d . . .
C42 C 0.3173(4) 1.1989(3) 0.3338(3) 0.0319(11) Uani 1 1 d . . .
H42 H 0.2991 1.1846 0.3752 0.038 Uiso 1 1 calc R . .
C43 C 0.3359(5) 1.2628(3) 0.3174(4) 0.0380(13) Uani 1 1 d . . .
H43 H 0.3337 1.2985 0.3464 0.046 Uiso 1 1 calc R . .
C44 C 0.3581(5) 1.2632(3) 0.2503(4) 0.0373(13) Uani 1 1 d . . .
H44 H 0.3732 1.2997 0.2264 0.045 Uiso 1 1 calc R . .
C45 C 0.3544(4) 1.2019(3) 0.2247(3) 0.0337(12) Uani 1 1 d . . .
H45 H 0.3656 1.1897 0.1804 0.040 Uiso 1 1 calc R . .
C46 C 0.0733(5) 1.1741(3) 0.1894(4) 0.0400(14) Uani 1 1 d . . .
H46 H 0.0706 1.1297 0.1832 0.048 Uiso 1 1 calc R . .
C47 C 0.0551(4) 1.2080(3) 0.2481(4) 0.0389(14) Uani 1 1 d . . .
H47 H 0.0353 1.1899 0.2873 0.047 Uiso 1 1 calc R . .
C48 C 0.0714(5) 1.2729(3) 0.2386(4) 0.0389(14) Uani 1 1 d . . .
H48 H 0.0660 1.3058 0.2706 0.047 Uiso 1 1 calc R . .
C49 C 0.0971(5) 1.2804(3) 0.1731(4) 0.0405(14) Uani 1 1 d . . .
H49 H 0.1121 1.3192 0.1533 0.049 Uiso 1 1 calc R . .
C50 C 0.0963(5) 1.2195(3) 0.1419(3) 0.0422(14) Uani 1 1 d . . .
H50 H 0.1091 1.2108 0.0971 0.051 Uiso 1 1 calc R . .
O9' O 0.5911(5) 1.1494(3) 0.4406(3) 0.061(3) Uiso 0.50 1 d PRD . .
C51 C 0.8366(16) 1.3833(7) 0.5235(10) 0.070(5) Uiso 0.50 1 d PD . .
C52 C 0.7916(15) 1.3321(7) 0.5537(8) 0.061(4) Uiso 0.50 1 d PD . .
C53 C 0.6867(15) 1.2379(8) 0.5023(10) 0.179(9) Uiso 1 1 d D . .
C54 C 0.6727(16) 1.1895(9) 0.4507(12) 0.228(12) Uiso 1 1 d D . .
C51' C 0.538(3) 1.0450(8) 0.4683(15) 0.119(10) Uiso 0.50 1 d PD . .
C52' C 0.5681(16) 1.0905(5) 0.4289(10) 0.077(5) Uiso 0.50 1 d PD . .


_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 1.883(5) . ?
Fe1 N5 1.889(5) . ?
Fe1 N4 1.969(5) . ?
Fe1 N3 1.972(5) . ?
Fe1 N6 1.982(5) . ?
Fe1 N1 1.984(5) . ?
Cl1 O4 1.377(6) . ?
Cl1 O3 1.397(6) . ?
Cl1 O2 1.411(6) . ?
Cl1 O1 1.451(4) . ?
N1 C1 1.344(7) . ?
N1 C5 1.363(7) . ?
C1 C2 1.397(8) . ?
Fe2 C45 2.026(6) . ?
Fe2 C42 2.035(6) . ?
Fe2 C49 2.037(6) . ?
Fe2 C46 2.037(6) . ?
Fe2 C48 2.041(6) . ?
Fe2 C41 2.046(5) . ?
Fe2 C50 2.048(6) . ?
Fe2 C44 2.049(6) . ?
Fe2 C47 2.050(5) . ?
Fe2 C43 2.061(6) . ?
Cl2 O8 1.424(5) . ?
Cl2 O7 1.424(5) . ?
Cl2 O5 1.433(5) . ?
Cl2 O6 1.437(5) . ?
N2 C10 1.340(7) . ?
N2 C6 1.346(7) . ?
C2 C3 1.384(8) . ?
Fe3 C20 2.029(7) . ?
Fe3 C21 2.033(7) . ?
Fe3 C17 2.035(5) . ?
Fe3 C16 2.035(5) . ?
Fe3 C19 2.035(7) . ?
Fe3 C22 2.038(7) . ?
Fe3 C24 2.041(7) . ?
Fe3 C25 2.042(8) . ?
Fe3 C23 2.043(5) . ?
Fe3 C18 2.049(6) . ?
N3 C15 1.345(7) . ?
N3 C11 1.362(7) . ?
C3 C4 1.389(8) . ?
N4 C26 1.342(7) . ?
N4 C30 1.366(7) . ?
C4 C5 1.391(7) . ?
N5 C35 1.341(7) . ?
N5 C31 1.349(7) . ?
C5 C6 1.467(7) . ?
N6 C40 1.341(7) . ?
N6 C36 1.365(7) . ?
C6 C7 1.382(8) . ?
C7 C8 1.412(7) . ?
C8 C9 1.407(7) . ?
C8 C16 1.458(7) . ?
O9 C53 1.386(10) . ?
O9 C52 1.398(9) . ?
C9 C10 1.394(8) . ?
C10 C11 1.467(7) . ?
C11 C12 1.383(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.382(10) . ?
C14 C15 1.393(9) . ?
C16 C20 1.432(8) . ?
C16 C17 1.438(8) . ?
C17 C18 1.399(9) . ?
C18 C19 1.411(10) . ?
C19 C20 1.423(9) . ?
C21 C25 1.399(12) . ?
C21 C22 1.409(11) . ?
C22 C23 1.406(9) . ?
C23 C24 1.394(10) . ?
C24 C25 1.414(10) . ?
C26 C27 1.385(9) . ?
C27 C28 1.397(10) . ?
C28 C29 1.385(8) . ?
C29 C30 1.386(8) . ?
C30 C31 1.475(8) . ?
C31 C32 1.377(8) . ?
C32 C33 1.403(8) . ?
C33 C34 1.405(7) . ?
C33 C41 1.463(8) . ?
C34 C35 1.389(7) . ?
C35 C36 1.475(7) . ?
C36 C37 1.390(7) . ?
C37 C38 1.384(8) . ?
C38 C39 1.383(9) . ?
C39 C40 1.387(8) . ?
C41 C45 1.440(8) . ?
C41 C42 1.441(8) . ?
C42 C43 1.428(9) . ?
C43 C44 1.415(9) . ?
C44 C45 1.389(9) . ?
C46 C50 1.423(9) . ?
C46 C47 1.424(10) . ?
C47 C48 1.414(9) . ?
C48 C49 1.413(9) . ?
C49 C50 1.426(9) . ?
O9' C52' 1.290(8) . ?
O9' C54 1.321(9) . ?
C51 C52 1.432(9) . ?
C53 C54 1.413(10) . ?
C51' C52' 1.355(9) . ?

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 N5 177.20(19) . . ?
N2 Fe1 N4 101.7(2) . . ?
N5 Fe1 N4 81.1(2) . . ?
N2 Fe1 N3 80.85(19) . . ?
N5 Fe1 N3 99.7(2) . . ?
N4 Fe1 N3 92.9(2) . . ?
N2 Fe1 N6 96.56(19) . . ?
N5 Fe1 N6 80.70(19) . . ?
N4 Fe1 N6 161.8(2) . . ?
N3 Fe1 N6 89.9(2) . . ?
N2 Fe1 N1 80.92(19) . . ?
N5 Fe1 N1 98.59(19) . . ?
N4 Fe1 N1 90.02(19) . . ?
N3 Fe1 N1 161.7(2) . . ?
N6 Fe1 N1 92.92(19) . . ?
O4 Cl1 O3 111.5(6) . . ?
O4 Cl1 O2 110.0(5) . . ?
O3 Cl1 O2 109.9(5) . . ?
O4 Cl1 O1 108.2(4) . . ?
O3 Cl1 O1 108.2(4) . . ?
O2 Cl1 O1 109.1(4) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Fe1 127.2(4) . . ?
C5 N1 Fe1 114.0(4) . . ?
N1 C1 C2 121.9(5) . . ?
C45 Fe2 C42 69.1(2) . . ?
C45 Fe2 C49 123.7(3) . . ?
C42 Fe2 C49 155.6(3) . . ?
C45 Fe2 C46 120.5(3) . . ?
C42 Fe2 C46 125.2(3) . . ?
C49 Fe2 C46 69.1(3) . . ?
C45 Fe2 C48 160.7(3) . . ?
C42 Fe2 C48 121.1(3) . . ?
C49 Fe2 C48 40.5(3) . . ?
C46 Fe2 C48 68.9(3) . . ?
C45 Fe2 C41 41.4(2) . . ?
C42 Fe2 C41 41.4(2) . . ?
C49 Fe2 C41 161.3(3) . . ?
C46 Fe2 C41 106.8(3) . . ?
C48 Fe2 C41 156.7(2) . . ?
C45 Fe2 C50 107.0(2) . . ?
C42 Fe2 C50 162.3(2) . . ?
C49 Fe2 C50 40.9(3) . . ?
C46 Fe2 C50 40.8(3) . . ?
C48 Fe2 C50 68.3(3) . . ?
C41 Fe2 C50 124.4(2) . . ?
C45 Fe2 C44 39.9(3) . . ?
C42 Fe2 C44 68.3(3) . . ?
C49 Fe2 C44 107.1(3) . . ?
C46 Fe2 C44 155.2(3) . . ?
C48 Fe2 C44 125.0(3) . . ?
C41 Fe2 C44 68.5(3) . . ?
C50 Fe2 C44 120.4(3) . . ?
C45 Fe2 C47 156.9(3) . . ?
C42 Fe2 C47 108.6(3) . . ?
C49 Fe2 C47 68.1(3) . . ?
C46 Fe2 C47 40.8(3) . . ?
C48 Fe2 C47 40.4(3) . . ?
C41 Fe2 C47 121.5(3) . . ?
C50 Fe2 C47 67.8(3) . . ?
C44 Fe2 C47 162.4(3) . . ?
C45 Fe2 C43 68.0(3) . . ?
C42 Fe2 C43 40.8(3) . . ?
C49 Fe2 C43 120.3(3) . . ?
C46 Fe2 C43 162.9(3) . . ?
C48 Fe2 C43 108.0(3) . . ?
C41 Fe2 C43 68.9(2) . . ?
C50 Fe2 C43 155.3(3) . . ?
C44 Fe2 C43 40.3(3) . . ?
C47 Fe2 C43 126.2(3) . . ?
O8 Cl2 O7 110.9(4) . . ?
O8 Cl2 O5 108.8(4) . . ?
O7 Cl2 O5 108.7(3) . . ?
O8 Cl2 O6 108.8(3) . . ?
O7 Cl2 O6 110.0(3) . . ?
O5 Cl2 O6 109.6(3) . . ?
C10 N2 C6 120.9(5) . . ?
C10 N2 Fe1 119.0(4) . . ?
C6 N2 Fe1 119.5(4) . . ?
C3 C2 C1 119.1(6) . . ?
C20 Fe3 C21 155.7(3) . . ?
C20 Fe3 C17 68.8(2) . . ?
C21 Fe3 C17 124.3(3) . . ?
C20 Fe3 C16 41.2(2) . . ?
C21 Fe3 C16 161.7(3) . . ?
C17 Fe3 C16 41.4(2) . . ?
C20 Fe3 C19 41.0(3) . . ?
C21 Fe3 C19 120.3(3) . . ?
C17 Fe3 C19 67.8(3) . . ?
C16 Fe3 C19 69.1(3) . . ?
C20 Fe3 C22 120.3(3) . . ?
C21 Fe3 C22 40.5(3) . . ?
C17 Fe3 C22 159.9(3) . . ?
C16 Fe3 C22 156.7(3) . . ?
C19 Fe3 C22 106.3(3) . . ?
C20 Fe3 C24 125.3(3) . . ?
C21 Fe3 C24 67.7(3) . . ?
C17 Fe3 C24 123.2(3) . . ?
C16 Fe3 C24 108.6(3) . . ?
C19 Fe3 C24 161.7(3) . . ?
C22 Fe3 C24 68.3(3) . . ?
C20 Fe3 C25 162.5(3) . . ?
C21 Fe3 C25 40.2(4) . . ?
C17 Fe3 C25 108.6(3) . . ?
C16 Fe3 C25 125.3(3) . . ?
C19 Fe3 C25 155.5(3) . . ?
C22 Fe3 C25 68.3(4) . . ?
C24 Fe3 C25 40.5(3) . . ?
C20 Fe3 C23 108.5(3) . . ?
C21 Fe3 C23 67.1(3) . . ?
C17 Fe3 C23 158.6(3) . . ?
C16 Fe3 C23 122.4(2) . . ?
C19 Fe3 C23 124.9(3) . . ?
C22 Fe3 C23 40.3(3) . . ?
C24 Fe3 C23 39.9(3) . . ?
C25 Fe3 C23 67.3(3) . . ?
C20 Fe3 C18 68.8(3) . . ?
C21 Fe3 C18 107.1(3) . . ?
C17 Fe3 C18 40.1(3) . . ?
C16 Fe3 C18 69.0(2) . . ?
C19 Fe3 C18 40.4(3) . . ?
C22 Fe3 C18 123.1(3) . . ?
C24 Fe3 C18 157.2(3) . . ?
C25 Fe3 C18 121.1(3) . . ?
C23 Fe3 C18 160.5(3) . . ?
C15 N3 C11 117.7(5) . . ?
C15 N3 Fe1 127.9(4) . . ?
C11 N3 Fe1 114.4(4) . . ?
C2 C3 C4 119.4(6) . . ?
C26 N4 C30 117.2(5) . . ?
C26 N4 Fe1 128.1(4) . . ?
C30 N4 Fe1 114.7(4) . . ?
C3 C4 C5 118.7(5) . . ?
C35 N5 C31 121.1(5) . . ?
C35 N5 Fe1 119.8(4) . . ?
C31 N5 Fe1 119.1(4) . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 124.3(5) . . ?
C40 N6 C36 117.8(5) . . ?
C40 N6 Fe1 127.8(4) . . ?
C36 N6 Fe1 114.3(3) . . ?
N2 C6 C7 120.9(5) . . ?
N2 C6 C5 111.5(5) . . ?
C7 C6 C5 127.5(5) . . ?
C6 C7 C8 120.3(5) . . ?
C9 C8 C7 117.1(5) . . ?
C9 C8 C16 121.5(5) . . ?
C7 C8 C16 121.2(5) . . ?
C53 O9 C52 124.3(17) . . ?
C10 C9 C8 119.8(5) . . ?
N2 C10 C9 121.0(5) . . ?
N2 C10 C11 111.9(5) . . ?
C9 C10 C11 127.1(5) . . ?
N3 C11 C12 122.6(5) . . ?
N3 C11 C10 113.1(5) . . ?
C12 C11 C10 124.3(5) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C13 C14 118.7(6) . . ?
C13 C14 C15 119.6(6) . . ?
N3 C15 C14 122.2(6) . . ?
C20 C16 C17 106.3(5) . . ?
C20 C16 C8 125.4(5) . . ?
C17 C16 C8 128.3(5) . . ?
C20 C16 Fe3 69.2(3) . . ?
C17 C16 Fe3 69.3(3) . . ?
C8 C16 Fe3 126.3(4) . . ?
C18 C17 C16 109.3(6) . . ?
C18 C17 Fe3 70.5(3) . . ?
C16 C17 Fe3 69.3(3) . . ?
C17 C18 C19 107.9(6) . . ?
C17 C18 Fe3 69.4(3) . . ?
C19 C18 Fe3 69.3(4) . . ?
C18 C19 C20 108.7(6) . . ?
C18 C19 Fe3 70.3(4) . . ?
C20 C19 Fe3 69.3(4) . . ?
C19 C20 C16 107.8(6) . . ?
C19 C20 Fe3 69.7(4) . . ?
C16 C20 Fe3 69.6(3) . . ?
C25 C21 C22 109.2(7) . . ?
C25 C21 Fe3 70.2(4) . . ?
C22 C21 Fe3 69.9(4) . . ?
C23 C22 C21 106.2(7) . . ?
C23 C22 Fe3 70.0(3) . . ?
C21 C22 Fe3 69.6(4) . . ?
C24 C23 C22 109.6(6) . . ?
C24 C23 Fe3 70.0(3) . . ?
C22 C23 Fe3 69.7(4) . . ?
C23 C24 C25 107.4(7) . . ?
C23 C24 Fe3 70.1(4) . . ?
C25 C24 Fe3 69.8(4) . . ?
C21 C25 C24 107.5(7) . . ?
C21 C25 Fe3 69.6(5) . . ?
C24 C25 Fe3 69.7(4) . . ?
N4 C26 C27 123.3(6) . . ?
C26 C27 C28 118.9(6) . . ?
C29 C28 C27 118.8(6) . . ?
C28 C29 C30 118.9(6) . . ?
N4 C30 C29 122.9(5) . . ?
N4 C30 C31 113.0(5) . . ?
C29 C30 C31 124.1(5) . . ?
N5 C31 C32 120.8(5) . . ?
N5 C31 C30 111.7(5) . . ?
C32 C31 C30 127.5(5) . . ?
C31 C32 C33 119.7(5) . . ?
C32 C33 C34 118.4(5) . . ?
C32 C33 C41 121.0(5) . . ?
C34 C33 C41 120.6(5) . . ?
C35 C34 C33 119.1(5) . . ?
N5 C35 C34 120.9(5) . . ?
N5 C35 C36 111.4(5) . . ?
C34 C35 C36 127.6(5) . . ?
N6 C36 C37 122.4(5) . . ?
N6 C36 C35 113.3(5) . . ?
C37 C36 C35 124.3(5) . . ?
C38 C37 C36 118.5(5) . . ?
C39 C38 C37 119.6(6) . . ?
C38 C39 C40 118.8(5) . . ?
N6 C40 C39 122.8(6) . . ?
C45 C41 C42 106.1(5) . . ?
C45 C41 C33 127.8(5) . . ?
C42 C41 C33 126.0(5) . . ?
C45 C41 Fe2 68.6(3) . . ?
C42 C41 Fe2 68.9(3) . . ?
C33 C41 Fe2 124.3(4) . . ?
C43 C42 C41 108.1(5) . . ?
C43 C42 Fe2 70.6(4) . . ?
C41 C42 Fe2 69.7(3) . . ?
C44 C43 C42 107.6(5) . . ?
C44 C43 Fe2 69.4(3) . . ?
C42 C43 Fe2 68.6(3) . . ?
C45 C44 C43 109.2(6) . . ?
C45 C44 Fe2 69.2(3) . . ?
C43 C44 Fe2 70.3(3) . . ?
C44 C45 C41 109.0(5) . . ?
C44 C45 Fe2 71.0(3) . . ?
C41 C45 Fe2 70.0(3) . . ?
C50 C46 C47 106.9(6) . . ?
C50 C46 Fe2 70.0(3) . . ?
C47 C46 Fe2 70.1(3) . . ?
C48 C47 C46 108.9(6) . . ?
C48 C47 Fe2 69.5(3) . . ?
C46 C47 Fe2 69.1(3) . . ?
C49 C48 C47 108.0(6) . . ?
C49 C48 Fe2 69.6(3) . . ?
C47 C48 Fe2 70.1(3) . . ?
C48 C49 C50 107.8(6) . . ?
C48 C49 Fe2 69.9(3) . . ?
C50 C49 Fe2 70.0(3) . . ?
C46 C50 C49 108.4(6) . . ?
C46 C50 Fe2 69.2(3) . . ?
C49 C50 Fe2 69.2(4) . . ?
C52' O9' C54 141.6(13) . . ?
O9 C52 C51 113.1(10) . . ?
O9 C53 C54 118.1(11) . . ?
O9' C54 C53 120.8(12) . . ?
O9' C52' C51' 132.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.155
_database_code_depnum_ccdc_archive 'CCDC 1013548'
