# 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_wp87123

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.1319(6)
_cell_length_b                   12.1588(8)
_cell_length_c                   12.5189(8)
_cell_angle_alpha                82.798(2)
_cell_angle_beta                 69.275(2)
_cell_angle_gamma                68.558(2)
_cell_volume                     1607.60(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3302
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.99

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_T_max  0.7137
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12104
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7208
_reflns_number_gt                5411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0578P)²+2.4023P] 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         7208
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.14152(5) 0.44720(5) 0.20338(4) 0.01208(13) Uani 1 1 d . . .
O2 O 0.0102(2) 0.5903(2) 0.2037(2) 0.0155(6) Uani 1 1 d . . .
N4 N 0.2865(3) 0.3032(3) 0.2055(3) 0.0144(7) Uani 1 1 d . . .
N1 N 0.1434(3) 0.4138(3) 0.0542(3) 0.0126(6) Uani 1 1 d . . .
C7 C 0.0843(3) 0.3531(3) 0.0357(3) 0.0142(8) Uani 1 1 d . . .
H7 H 0.0896 0.3469 -0.0410 0.017 Uiso 1 1 calc R . .
C27 C 0.4516(4) 0.2034(4) 0.4181(4) 0.0214(9) Uani 1 1 d . . .
H27 H 0.5194 0.1406 0.4325 0.026 Uiso 1 1 calc R . .
C8 C 0.2179(3) 0.4640(3) -0.0387(3) 0.0133(8) Uani 1 1 d . . .
C15 C 0.3160(4) 0.5842(3) 0.1446(3) 0.0175(8) Uani 1 1 d . . .
H15 H 0.3039 0.5850 0.2238 0.021 Uiso 1 1 calc R . .
C28 C 0.4226(3) 0.2021(3) 0.3183(3) 0.0155(8) Uani 1 1 d . . .
C25 C 0.2827(4) 0.3901(4) 0.4747(3) 0.0186(8) Uani 1 1 d . . .
H25 H 0.2370 0.4537 0.5278 0.022 Uiso 1 1 calc R . .
C26 C 0.3819(4) 0.2953(4) 0.4935(4) 0.0205(9) Uani 1 1 d . . .
H26 H 0.4015 0.2948 0.5607 0.025 Uiso 1 1 calc R . .
C9 C 0.2357(3) 0.4574(3) -0.1523(3) 0.0166(8) Uani 1 1 d . . .
H9 H 0.1969 0.4144 -0.1761 0.020 Uiso 1 1 calc R . .
C1 C -0.0097(3) 0.3022(3) 0.2407(3) 0.0149(8) Uani 1 1 d . . .
C32 C 0.3220(3) 0.2976(3) 0.3001(3) 0.0140(8) Uani 1 1 d . . .
C16 C 0.2782(3) 0.5260(3) -0.0042(3) 0.0131(8) Uani 1 1 d . . .
C24 C 0.2513(3) 0.3911(3) 0.3791(3) 0.0146(8) Uani 1 1 d . . .
C12 C 0.3543(4) 0.5831(3) -0.0867(3) 0.0177(8) Uani 1 1 d . . .
C30 C 0.4502(4) 0.1183(4) 0.1423(4) 0.0194(9) Uani 1 1 d . . .
H30 H 0.4940 0.0580 0.0856 0.023 Uiso 1 1 calc R . .
C31 C 0.3482(4) 0.2155(3) 0.1309(3) 0.0172(8) Uani 1 1 d . . .
H31 H 0.3224 0.2184 0.0670 0.021 Uiso 1 1 calc R . .
C10 C 0.3109(4) 0.5139(4) -0.2337(3) 0.0205(9) Uani 1 1 d . . .
H10 H 0.3220 0.5089 -0.3122 0.025 Uiso 1 1 calc R . .
Br2 Br -0.25233(5) 0.99112(4) 0.54483(4) 0.02905(13) Uani 1 1 d . . .
C23 C 0.0793(3) 0.5709(3) 0.4123(3) 0.0150(8) Uani 1 1 d . . .
H23 H 0.0905 0.5736 0.4832 0.018 Uiso 1 1 calc R . .
C5 C -0.0397(4) 0.2257(4) 0.0842(3) 0.0180(8) Uani 1 1 d . . .
H5 H -0.0252 0.2209 0.0050 0.022 Uiso 1 1 calc R . .
C2 C -0.0841(4) 0.2395(4) 0.3159(4) 0.0197(9) Uani 1 1 d . . .
H2 H -0.1011 0.2438 0.3957 0.024 Uiso 1 1 calc R . .
C11 C 0.3691(4) 0.5765(4) -0.2021(3) 0.0198(9) Uani 1 1 d . . .
H11 H 0.4189 0.6149 -0.2583 0.024 Uiso 1 1 calc R . .
C22 C -0.0161(3) 0.6681(4) 0.3851(3) 0.0151(8) Uani 1 1 d . . .
C17 C -0.0456(3) 0.6737(3) 0.2829(3) 0.0153(8) Uani 1 1 d . . .
C6 C 0.0114(3) 0.2944(3) 0.1217(3) 0.0147(8) Uani 1 1 d . . .
C13 C 0.4107(4) 0.6445(3) -0.0446(4) 0.0184(8) Uani 1 1 d . . .
H13 H 0.4612 0.6856 -0.0958 0.022 Uiso 1 1 calc R . .
C14 C 0.3921(4) 0.6439(4) 0.0687(4) 0.0206(9) Uani 1 1 d . . .
H14 H 0.4305 0.6839 0.0969 0.025 Uiso 1 1 calc R . .
C3 C -0.1325(4) 0.1727(4) 0.2774(3) 0.0201(9) Uani 1 1 d . . .
H3 H -0.1814 0.1310 0.3300 0.024 Uiso 1 1 calc R . .
C21 C -0.0803(4) 0.7637(4) 0.4619(3) 0.0180(8) Uani 1 1 d . . .
H21 H -0.0604 0.7600 0.5295 0.022 Uiso 1 1 calc R . .
C20 C -0.1707(4) 0.8618(4) 0.4415(4) 0.0211(9) Uani 1 1 d . . .
C18 C -0.1416(4) 0.7756(4) 0.2669(3) 0.0196(9) Uani 1 1 d . . .
H18 H -0.1648 0.7810 0.2010 0.024 Uiso 1 1 calc R . .
C19 C -0.2024(4) 0.8674(4) 0.3435(4) 0.0212(9) Uani 1 1 d . . .
H19 H -0.2664 0.9352 0.3300 0.025 Uiso 1 1 calc R . .
C29 C 0.4865(4) 0.1106(4) 0.2358(4) 0.0194(9) Uani 1 1 d . . .
H29 H 0.5544 0.0440 0.2451 0.023 Uiso 1 1 calc R . .
Br1 Br -0.17957(4) 0.07633(4) 0.10681(4) 0.02745(13) Uani 1 1 d . . .
N2 N 0.2610(3) 0.5272(3) 0.1098(3) 0.0131(6) Uani 1 1 d . . .
O1 O 0.0330(2) 0.3639(2) 0.2848(2) 0.0177(6) Uani 1 1 d . . .
N3 N 0.1519(3) 0.4790(3) 0.3478(3) 0.0135(7) Uani 1 1 d . . .
O5 O 0.3231(3) 0.1571(3) -0.1067(3) 0.0277(7) Uani 1 1 d . . .
O7 O 0.5042(3) 0.1680(3) -0.1277(3) 0.0318(8) Uani 1 1 d . . .
O6 O 0.4461(3) 0.1809(3) -0.2760(3) 0.0379(8) Uani 1 1 d . . .
N9 N 0.4229(3) 0.1694(3) -0.1704(3) 0.0204(7) Uani 1 1 d . . .
O12 O 0.2610(3) 0.8473(3) 0.2715(3) 0.0349(8) Uani 1 1 d . . .
H12 H 0.3317 0.8515 0.2322 0.042 Uiso 1 1 calc R . .
C4 C -0.1094(4) 0.1664(4) 0.1601(4) 0.0206(9) Uani 1 1 d . . .
C66 C 0.1679(6) 0.9279(6) 0.2283(6) 0.0616(18) Uani 1 1 d . . .
H66A H 0.0846 0.9297 0.2792 0.092 Uiso 1 1 calc R . .
H66B H 0.1820 0.9026 0.1518 0.092 Uiso 1 1 calc R . .
H66C H 0.1730 1.0070 0.2241 0.092 Uiso 1 1 calc R . .
O11 O 0.2679(3) 0.6625(3) 0.4148(3) 0.0307(7) Uani 1 1 d . . .
H11A H 0.2457 0.7281 0.3831 0.037 Uiso 1 1 calc R . .
C65 C 0.3744(4) 0.6494(4) 0.4431(4) 0.0304(10) Uani 1 1 d . . .
H65A H 0.3483 0.6918 0.5144 0.046 Uiso 1 1 calc R . .
H65B H 0.4306 0.6818 0.3817 0.046 Uiso 1 1 calc R . .
H65C H 0.4186 0.5654 0.4528 0.046 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 O2 1.881(3) . ?
Fe1 O1 1.888(3) . ?
Fe1 N3 1.951(3) . ?
Fe1 N1 1.951(3) . ?
Fe1 N4 1.983(3) . ?
Fe1 N2 1.990(3) . ?
O2 C17 1.321(5) . ?
N4 C31 1.319(5) . ?
N4 C32 1.383(5) . ?
N1 C7 1.288(5) . ?
N1 C8 1.422(5) . ?
C7 C6 1.431(5) . ?
C7 H7 0.9500 . ?
C27 C26 1.365(6) . ?
C27 C28 1.416(6) . ?
C27 H27 0.9500 . ?
C8 C9 1.370(5) . ?
C8 C16 1.413(5) . ?
C15 N2 1.317(5) . ?
C15 C14 1.407(6) . ?
C15 H15 0.9500 . ?
C28 C32 1.409(5) . ?
C28 C29 1.413(6) . ?
C25 C24 1.376(5) . ?
C25 C26 1.396(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C9 C10 1.402(5) . ?
C9 H9 0.9500 . ?
C1 O1 1.315(5) . ?
C1 C2 1.415(5) . ?
C1 C6 1.429(5) . ?
C32 C24 1.405(5) . ?
C16 N2 1.369(5) . ?
C16 C12 1.419(5) . ?
C24 N3 1.427(5) . ?
C12 C11 1.400(6) . ?
C12 C13 1.425(6) . ?
C30 C29 1.371(6) . ?
C30 C31 1.401(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
Br2 C20 1.895(4) . ?
C23 N3 1.296(5) . ?
C23 C22 1.425(5) . ?
C23 H23 0.9500 . ?
C5 C4 1.358(6) . ?
C5 C6 1.408(5) . ?
C5 H5 0.9500 . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C22 C21 1.404(5) . ?
C22 C17 1.434(5) . ?
C17 C18 1.407(5) . ?
C13 C14 1.354(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C3 C4 1.400(6) . ?
C3 H3 0.9500 . ?
C21 C20 1.362(6) . ?
C21 H21 0.9500 . ?
C20 C19 1.397(6) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
Br1 C4 1.907(4) . ?
O5 N9 1.242(4) . ?
O7 N9 1.272(4) . ?
O6 N9 1.251(5) . ?
O12 C66 1.421(6) . ?
O12 H12 0.8400 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O11 C65 1.408(5) . ?
O11 H11A 0.8400 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

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
O2 Fe1 O1 94.25(12) . . ?
O2 Fe1 N3 94.55(12) . . ?
O1 Fe1 N3 88.81(12) . . ?
O2 Fe1 N1 87.70(12) . . ?
O1 Fe1 N1 94.25(12) . . ?
N3 Fe1 N1 176.06(13) . . ?
O2 Fe1 N4 175.77(12) . . ?
O1 Fe1 N4 88.91(12) . . ?
N3 Fe1 N4 82.68(13) . . ?
N1 Fe1 N4 94.88(13) . . ?
O2 Fe1 N2 87.85(12) . . ?
O1 Fe1 N2 176.35(13) . . ?
N3 Fe1 N2 94.01(13) . . ?
N1 Fe1 N2 82.84(13) . . ?
N4 Fe1 N2 89.15(13) . . ?
C17 O2 Fe1 126.6(2) . . ?
C31 N4 C32 118.7(3) . . ?
C31 N4 Fe1 128.3(3) . . ?
C32 N4 Fe1 113.0(2) . . ?
C7 N1 C8 120.3(3) . . ?
C7 N1 Fe1 125.8(3) . . ?
C8 N1 Fe1 113.9(2) . . ?
N1 C7 C6 125.1(4) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C9 C8 C16 119.5(4) . . ?
C9 C8 N1 127.3(3) . . ?
C16 C8 N1 113.2(3) . . ?
N2 C15 C14 122.3(4) . . ?
N2 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C32 C28 C29 117.3(3) . . ?
C32 C28 C27 118.1(4) . . ?
C29 C28 C27 124.6(4) . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O1 C1 C2 118.2(4) . . ?
O1 C1 C6 125.1(3) . . ?
C2 C1 C6 116.7(4) . . ?
N4 C32 C24 116.8(3) . . ?
N4 C32 C28 122.0(3) . . ?
C24 C32 C28 121.2(3) . . ?
N2 C16 C8 117.5(3) . . ?
N2 C16 C12 122.4(3) . . ?
C8 C16 C12 120.1(3) . . ?
C25 C24 C32 119.2(4) . . ?
C25 C24 N3 127.3(4) . . ?
C32 C24 N3 113.5(3) . . ?
C11 C12 C16 119.1(4) . . ?
C11 C12 C13 124.4(4) . . ?
C16 C12 C13 116.5(4) . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N4 C31 C30 122.6(4) . . ?
N4 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N3 C23 C22 125.0(3) . . ?
N3 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C17 119.5(4) . . ?
C23 C22 C17 123.3(4) . . ?
O2 C17 C18 118.1(3) . . ?
O2 C17 C22 124.8(3) . . ?
C18 C17 C22 117.1(4) . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 C1 120.1(3) . . ?
C7 C6 C1 123.0(3) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 Br2 120.2(3) . . ?
C19 C20 Br2 119.9(3) . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C15 N2 C16 119.0(3) . . ?
C15 N2 Fe1 128.5(3) . . ?
C16 N2 Fe1 112.4(2) . . ?
C1 O1 Fe1 126.5(2) . . ?
C23 N3 C24 120.3(3) . . ?
C23 N3 Fe1 125.6(3) . . ?
C24 N3 Fe1 114.0(2) . . ?
O5 N9 O6 121.4(3) . . ?
O5 N9 O7 119.3(3) . . ?
O6 N9 O7 119.3(4) . . ?
C66 O12 H12 109.5 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 Br1 119.7(3) . . ?
C3 C4 Br1 119.7(3) . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.116
_database_code_depnum_ccdc_archive 'CCDC 1029068'
#######################################################################
#
#                 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_wp87c123

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.0359(7)
_cell_length_b                   12.1457(7)
_cell_length_c                   12.4988(7)
_cell_angle_alpha                83.175(3)
_cell_angle_beta                 69.400(3)
_cell_angle_gamma                68.733(3)
_cell_volume                     1593.75(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3820
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.15

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5815
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20130
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         29.80
_reflns_number_total             8849
_reflns_number_gt                6099
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0475P)²+0.2276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Patterson
_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         8849
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.14124(4) 0.44735(4) 0.20345(4) 0.01160(10) Uani 1 1 d . . .
O2 O 0.00988(19) 0.59000(18) 0.20389(17) 0.0151(4) Uani 1 1 d . . .
N4 N 0.2864(2) 0.3038(2) 0.2053(2) 0.0138(5) Uani 1 1 d . . .
N1 N 0.1430(2) 0.4134(2) 0.0547(2) 0.0117(5) Uani 1 1 d . . .
C7 C 0.0830(3) 0.3528(3) 0.0363(3) 0.0136(6) Uani 1 1 d . . .
H7 H 0.0867 0.3473 -0.0402 0.016 Uiso 1 1 calc R . .
C27 C 0.4509(3) 0.2038(3) 0.4180(3) 0.0207(7) Uani 1 1 d . . .
H27 H 0.5187 0.1407 0.4323 0.025 Uiso 1 1 calc R . .
C8 C 0.2173(3) 0.4634(2) -0.0382(3) 0.0122(6) Uani 1 1 d . . .
C15 C 0.3168(3) 0.5843(3) 0.1449(3) 0.0172(7) Uani 1 1 d . . .
H15 H 0.3054 0.5849 0.2240 0.021 Uiso 1 1 calc R . .
C28 C 0.4219(3) 0.2029(3) 0.3180(3) 0.0157(6) Uani 1 1 d . . .
C25 C 0.2819(3) 0.3911(3) 0.4752(3) 0.0184(7) Uani 1 1 d . . .
H25 H 0.2362 0.4550 0.5284 0.022 Uiso 1 1 calc R . .
C26 C 0.3811(3) 0.2957(3) 0.4938(3) 0.0209(7) Uani 1 1 d . . .
H26 H 0.4006 0.2948 0.5613 0.025 Uiso 1 1 calc R . .
C9 C 0.2343(3) 0.4570(3) -0.1517(3) 0.0156(6) Uani 1 1 d . . .
H9 H 0.1949 0.4142 -0.1757 0.019 Uiso 1 1 calc R . .
C1 C -0.0106(3) 0.3023(3) 0.2412(3) 0.0147(6) Uani 1 1 d . . .
C32 C 0.3211(3) 0.2985(3) 0.3001(3) 0.0147(6) Uani 1 1 d . . .
C16 C 0.2782(3) 0.5261(3) -0.0039(3) 0.0140(6) Uani 1 1 d . . .
C24 C 0.2509(3) 0.3917(3) 0.3790(3) 0.0163(6) Uani 1 1 d . . .
C12 C 0.3533(3) 0.5836(3) -0.0854(3) 0.0164(6) Uani 1 1 d . . .
C30 C 0.4494(3) 0.1182(3) 0.1420(3) 0.0190(7) Uani 1 1 d . . .
H30 H 0.4922 0.0571 0.0857 0.023 Uiso 1 1 calc R . .
C31 C 0.3483(3) 0.2162(3) 0.1305(3) 0.0172(7) Uani 1 1 d . . .
H31 H 0.3230 0.2198 0.0659 0.021 Uiso 1 1 calc R . .
C10 C 0.3100(3) 0.5137(3) -0.2327(3) 0.0192(7) Uani 1 1 d . . .
H10 H 0.3211 0.5085 -0.3113 0.023 Uiso 1 1 calc R . .
Br2 Br -0.25212(4) 0.99181(3) 0.54472(3) 0.02811(10) Uani 1 1 d . . .
C23 C 0.0785(3) 0.5718(3) 0.4123(3) 0.0150(6) Uani 1 1 d . . .
H23 H 0.0893 0.5748 0.4835 0.018 Uiso 1 1 calc R . .
C5 C -0.0402(3) 0.2249(3) 0.0842(3) 0.0167(7) Uani 1 1 d . . .
H5 H -0.0257 0.2201 0.0049 0.020 Uiso 1 1 calc R . .
C2 C -0.0844(3) 0.2398(3) 0.3161(3) 0.0181(7) Uani 1 1 d . . .
H2 H -0.1009 0.2437 0.3959 0.022 Uiso 1 1 calc R . .
C11 C 0.3683(3) 0.5765(3) -0.2015(3) 0.0181(7) Uani 1 1 d . . .
H11 H 0.4184 0.6149 -0.2577 0.022 Uiso 1 1 calc R . .
C22 C -0.0162(3) 0.6681(3) 0.3845(3) 0.0151(6) Uani 1 1 d . . .
C17 C -0.0450(3) 0.6740(3) 0.2826(3) 0.0143(6) Uani 1 1 d . . .
C6 C 0.0110(3) 0.2933(3) 0.1224(3) 0.0134(6) Uani 1 1 d . . .
C13 C 0.4101(3) 0.6447(3) -0.0438(3) 0.0176(7) Uani 1 1 d . . .
H13 H 0.4607 0.6858 -0.0952 0.021 Uiso 1 1 calc R . .
C14 C 0.3922(3) 0.6446(3) 0.0692(3) 0.0182(7) Uani 1 1 d . . .
H14 H 0.4306 0.6853 0.0973 0.022 Uiso 1 1 calc R . .
C3 C -0.1334(3) 0.1728(3) 0.2764(3) 0.0189(7) Uani 1 1 d . . .
H3 H -0.1831 0.1315 0.3288 0.023 Uiso 1 1 calc R . .
C21 C -0.0803(3) 0.7646(3) 0.4621(3) 0.0171(7) Uani 1 1 d . . .
H21 H -0.0602 0.7612 0.5296 0.021 Uiso 1 1 calc R . .
C20 C -0.1709(3) 0.8624(3) 0.4409(3) 0.0199(7) Uani 1 1 d . . .
C18 C -0.1412(3) 0.7762(3) 0.2664(3) 0.0180(7) Uani 1 1 d . . .
H18 H -0.1644 0.7816 0.2003 0.022 Uiso 1 1 calc R . .
C19 C -0.2016(3) 0.8674(3) 0.3429(3) 0.0213(7) Uani 1 1 d . . .
H19 H -0.2656 0.9354 0.3292 0.026 Uiso 1 1 calc R . .
C29 C 0.4860(3) 0.1113(3) 0.2354(3) 0.0193(7) Uani 1 1 d . . .
H29 H 0.5544 0.0450 0.2445 0.023 Uiso 1 1 calc R . .
Br1 Br -0.18000(3) 0.07528(3) 0.10664(3) 0.02661(10) Uani 1 1 d . . .
N2 N 0.2610(2) 0.5265(2) 0.1103(2) 0.0119(5) Uani 1 1 d . . .
O1 O 0.0324(2) 0.36466(18) 0.28459(17) 0.0155(5) Uani 1 1 d . . .
N3 N 0.1516(2) 0.4797(2) 0.3475(2) 0.0132(5) Uani 1 1 d . . .
O5 O 0.3230(2) 0.1569(2) -0.1064(2) 0.0262(5) Uani 1 1 d . . .
O7 O 0.5055(2) 0.1661(2) -0.1282(2) 0.0305(6) Uani 1 1 d . . .
O6 O 0.4464(3) 0.1802(2) -0.2759(2) 0.0351(7) Uani 1 1 d . . .
N9 N 0.4235(3) 0.1685(2) -0.1711(2) 0.0204(6) Uani 1 1 d . . .
O12 O 0.2597(2) 0.8465(2) 0.2723(2) 0.0357(6) Uani 1 1 d . . .
H12 H 0.3307 0.8504 0.2323 0.043 Uiso 1 1 calc R . .
C4 C -0.1103(3) 0.1656(3) 0.1600(3) 0.0189(7) Uani 1 1 d . . .
C66 C 0.1658(5) 0.9260(4) 0.2298(4) 0.0590(14) Uani 1 1 d . . .
H66A H 0.0826 0.9234 0.2780 0.088 Uiso 1 1 calc R . .
H66B H 0.1832 0.9035 0.1513 0.088 Uiso 1 1 calc R . .
H66C H 0.1666 1.0063 0.2308 0.088 Uiso 1 1 calc R . .
O11 O 0.2676(2) 0.6627(2) 0.4152(2) 0.0298(6) Uani 1 1 d . . .
H11A H 0.2459 0.7284 0.3837 0.036 Uiso 1 1 calc R . .
C65 C 0.3757(3) 0.6484(3) 0.4436(3) 0.0299(8) Uani 1 1 d . . .
H65A H 0.3501 0.6921 0.5144 0.045 Uiso 1 1 calc R . .
H65B H 0.4335 0.6790 0.3817 0.045 Uiso 1 1 calc R . .
H65C H 0.4185 0.5644 0.4544 0.045 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 O2 1.874(2) . ?
Fe1 O1 1.879(2) . ?
Fe1 N3 1.943(2) . ?
Fe1 N1 1.943(2) . ?
Fe1 N4 1.976(2) . ?
Fe1 N2 1.978(2) . ?
O2 C17 1.318(4) . ?
N4 C31 1.316(4) . ?
N4 C32 1.375(4) . ?
N1 C7 1.288(4) . ?
N1 C8 1.418(4) . ?
C7 C6 1.430(4) . ?
C7 H7 0.9500 . ?
C27 C26 1.364(5) . ?
C27 C28 1.413(4) . ?
C27 H27 0.9500 . ?
C8 C9 1.368(4) . ?
C8 C16 1.415(4) . ?
C15 N2 1.322(4) . ?
C15 C14 1.404(4) . ?
C15 H15 0.9500 . ?
C28 C32 1.406(4) . ?
C28 C29 1.409(4) . ?
C25 C24 1.377(4) . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C9 C10 1.404(4) . ?
C9 H9 0.9500 . ?
C1 O1 1.310(3) . ?
C1 C2 1.406(4) . ?
C1 C6 1.425(4) . ?
C32 C24 1.398(4) . ?
C16 N2 1.369(4) . ?
C16 C12 1.408(4) . ?
C24 N3 1.425(4) . ?
C12 C11 1.407(4) . ?
C12 C13 1.414(4) . ?
C30 C29 1.370(4) . ?
C30 C31 1.396(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
Br2 C20 1.894(3) . ?
C23 N3 1.297(4) . ?
C23 C22 1.415(4) . ?
C23 H23 0.9500 . ?
C5 C4 1.358(4) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C22 C21 1.412(4) . ?
C22 C17 1.422(4) . ?
C17 C18 1.408(4) . ?
C13 C14 1.351(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C21 C20 1.363(4) . ?
C21 H21 0.9500 . ?
C20 C19 1.387(4) . ?
C18 C19 1.360(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
Br1 C4 1.895(3) . ?
O5 N9 1.242(3) . ?
O7 N9 1.269(3) . ?
O6 N9 1.242(3) . ?
O12 C66 1.414(5) . ?
O12 H12 0.8400 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O11 C65 1.414(4) . ?
O11 H11A 0.8400 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

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
O2 Fe1 O1 94.39(9) . . ?
O2 Fe1 N3 94.48(10) . . ?
O1 Fe1 N3 88.70(9) . . ?
O2 Fe1 N1 87.75(9) . . ?
O1 Fe1 N1 94.32(9) . . ?
N3 Fe1 N1 176.10(10) . . ?
O2 Fe1 N4 175.77(10) . . ?
O1 Fe1 N4 88.79(10) . . ?
N3 Fe1 N4 82.79(10) . . ?
N1 Fe1 N4 94.80(10) . . ?
O2 Fe1 N2 87.75(9) . . ?
O1 Fe1 N2 176.33(10) . . ?
N3 Fe1 N2 94.11(10) . . ?
N1 Fe1 N2 82.77(10) . . ?
N4 Fe1 N2 89.22(10) . . ?
C17 O2 Fe1 126.62(18) . . ?
C31 N4 C32 119.0(3) . . ?
C31 N4 Fe1 128.3(2) . . ?
C32 N4 Fe1 112.7(2) . . ?
C7 N1 C8 120.1(2) . . ?
C7 N1 Fe1 125.7(2) . . ?
C8 N1 Fe1 114.11(18) . . ?
N1 C7 C6 124.9(3) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C9 C8 C16 119.3(3) . . ?
C9 C8 N1 127.5(3) . . ?
C16 C8 N1 113.2(2) . . ?
N2 C15 C14 122.6(3) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C32 C28 C29 117.5(3) . . ?
C32 C28 C27 118.1(3) . . ?
C29 C28 C27 124.4(3) . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O1 C1 C2 118.4(3) . . ?
O1 C1 C6 124.8(3) . . ?
C2 C1 C6 116.8(3) . . ?
N4 C32 C24 117.2(3) . . ?
N4 C32 C28 121.6(3) . . ?
C24 C32 C28 121.2(3) . . ?
N2 C16 C12 122.7(3) . . ?
N2 C16 C8 116.8(3) . . ?
C12 C16 C8 120.5(3) . . ?
C25 C24 C32 119.6(3) . . ?
C25 C24 N3 127.1(3) . . ?
C32 C24 N3 113.3(3) . . ?
C11 C12 C16 119.1(3) . . ?
C11 C12 C13 124.1(3) . . ?
C16 C12 C13 116.8(3) . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 122.9(3) . . ?
N4 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C23 C22 124.7(3) . . ?
N3 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C21 C22 C23 116.6(3) . . ?
C21 C22 C17 119.6(3) . . ?
C23 C22 C17 123.8(3) . . ?
O2 C17 C18 118.1(3) . . ?
O2 C17 C22 124.7(3) . . ?
C18 C17 C22 117.2(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 116.3(3) . . ?
C1 C6 C7 123.1(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 Br2 119.6(2) . . ?
C19 C20 Br2 120.4(2) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C15 N2 C16 118.2(3) . . ?
C15 N2 Fe1 128.7(2) . . ?
C16 N2 Fe1 112.90(19) . . ?
C1 O1 Fe1 126.83(19) . . ?
C23 N3 C24 120.4(2) . . ?
C23 N3 Fe1 125.7(2) . . ?
C24 N3 Fe1 114.0(2) . . ?
O6 N9 O5 122.1(3) . . ?
O6 N9 O7 119.4(3) . . ?
O5 N9 O7 118.5(3) . . ?
C66 O12 H12 109.5 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 Br1 119.7(2) . . ?
C3 C4 Br1 119.8(2) . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 1029069'
#######################################################################
#
#                 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_wp87c175

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.5977(5)
_cell_length_b                   13.7134(6)
_cell_length_c                   19.9391(9)
_cell_angle_alpha                90.838(2)
_cell_angle_beta                 107.328(2)
_cell_angle_gamma                100.883(2)
_cell_volume                     3219.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    4031
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.21

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      175(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33875
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         27.56
_reflns_number_total             14599
_reflns_number_gt                8811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0427P)²+0.0000P] 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         14599
_refine_ls_number_parameters     891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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
Br1 Br 0.92100(4) 0.64102(4) 0.19193(2) 0.03400(13) Uani 1 1 d . . .
Br2 Br 0.43911(4) 0.14878(4) 0.63612(3) 0.03694(14) Uani 1 1 d . . .
Fe1 Fe 0.79125(4) 0.58827(4) 0.53370(3) 0.01639(14) Uani 1 1 d . . .
O1 O 0.7292(2) 0.5781(2) 0.43351(14) 0.0245(7) Uani 1 1 d . . .
O2 O 0.7701(2) 0.4480(2) 0.54352(14) 0.0222(7) Uani 1 1 d . . .
N2 N 0.9000(3) 0.6110(2) 0.64067(16) 0.0178(8) Uani 1 1 d . . .
N1 N 0.9544(2) 0.6144(2) 0.52190(16) 0.0142(7) Uani 1 1 d . . .
N4 N 0.7847(3) 0.7427(2) 0.53802(16) 0.0178(8) Uani 1 1 d . . .
C9 C 1.1591(3) 0.6390(3) 0.5910(2) 0.0225(10) Uani 1 1 d . . .
H9 H 1.1825 0.6418 0.5499 0.027 Uiso 1 1 calc R . .
N3 N 0.6450(2) 0.5892(2) 0.56349(16) 0.0163(7) Uani 1 1 d . . .
C20 C 0.5433(3) 0.2440(3) 0.6074(2) 0.0246(10) Uani 1 1 d . . .
C4 C 0.8634(3) 0.6256(3) 0.2694(2) 0.0241(10) Uani 1 1 d . . .
C8 C 1.0461(3) 0.6264(3) 0.5855(2) 0.0167(9) Uani 1 1 d . . .
C21 C 0.5279(3) 0.3402(3) 0.6017(2) 0.0217(10) Uani 1 1 d . . .
H21 H 0.4648 0.3580 0.6120 0.026 Uiso 1 1 calc R . .
C7 C 0.9750(3) 0.6213(3) 0.4621(2) 0.0181(9) Uani 1 1 d . . .
H7 H 1.0523 0.6307 0.4635 0.022 Uiso 1 1 calc R . .
C16 C 1.0137(3) 0.6227(3) 0.6482(2) 0.0173(9) Uani 1 1 d . . .
C5 C 0.9363(3) 0.6302(3) 0.3365(2) 0.0216(10) Uani 1 1 d . . .
H5 H 1.0159 0.6429 0.3441 0.026 Uiso 1 1 calc R . .
C1 C 0.7746(3) 0.5961(3) 0.3824(2) 0.0207(10) Uani 1 1 d . . .
C11 C 1.2114(3) 0.6433(3) 0.7176(2) 0.0274(11) Uani 1 1 d . . .
H11 H 1.2686 0.6493 0.7619 0.033 Uiso 1 1 calc R . .
C2 C 0.7032(3) 0.5939(3) 0.3129(2) 0.0256(10) Uani 1 1 d . . .
H2 H 0.6233 0.5820 0.3039 0.031 Uiso 1 1 calc R . .
C23 C 0.5815(3) 0.5114(3) 0.57770(19) 0.0190(9) Uani 1 1 d . . .
H23 H 0.5140 0.5207 0.5867 0.023 Uiso 1 1 calc R . .
C24 C 0.6169(3) 0.6848(3) 0.56822(19) 0.0185(9) Uani 1 1 d . . .
C22 C 0.6036(3) 0.4124(3) 0.58110(19) 0.0174(9) Uani 1 1 d . . .
C32 C 0.6934(3) 0.7649(3) 0.55491(19) 0.0165(9) Uani 1 1 d . . .
C19 C 0.6352(3) 0.2168(3) 0.5926(2) 0.0278(11) Uani 1 1 d . . .
H19 H 0.6456 0.1500 0.5966 0.033 Uiso 1 1 calc R . .
C31 C 0.8581(3) 0.8161(3) 0.5249(2) 0.0219(10) Uani 1 1 d . . .
H31 H 0.9213 0.8008 0.5133 0.026 Uiso 1 1 calc R . .
C12 C 1.0963(3) 0.6298(3) 0.7148(2) 0.0195(9) Uani 1 1 d . . .
C13 C 1.0581(4) 0.6241(3) 0.7731(2) 0.0270(10) Uani 1 1 d . . .
H13 H 1.1114 0.6284 0.8187 0.032 Uiso 1 1 calc R . .
C28 C 0.6760(3) 0.8632(3) 0.5578(2) 0.0206(10) Uani 1 1 d . . .
C18 C 0.7108(3) 0.2860(3) 0.5721(2) 0.0238(10) Uani 1 1 d . . .
H18 H 0.7732 0.2663 0.5621 0.029 Uiso 1 1 calc R . .
C25 C 0.5227(3) 0.7027(3) 0.5846(2) 0.0239(10) Uani 1 1 d . . .
H25 H 0.4708 0.6493 0.5945 0.029 Uiso 1 1 calc R . .
C17 C 0.6983(3) 0.3855(3) 0.5655(2) 0.0191(9) Uani 1 1 d . . .
C26 C 0.5043(3) 0.8009(3) 0.5866(2) 0.0271(11) Uani 1 1 d . . .
H26 H 0.4388 0.8129 0.5969 0.033 Uiso 1 1 calc R . .
C3 C 0.7477(4) 0.6086(3) 0.2581(2) 0.0277(11) Uani 1 1 d . . .
H3 H 0.6980 0.6071 0.2116 0.033 Uiso 1 1 calc R . .
C29 C 0.7554(3) 0.9377(3) 0.5436(2) 0.0263(11) Uani 1 1 d . . .
H29 H 0.7462 1.0048 0.5450 0.032 Uiso 1 1 calc R . .
C10 C 1.2402(3) 0.6477(3) 0.6580(2) 0.0254(10) Uani 1 1 d . . .
H10 H 1.3183 0.6570 0.6611 0.031 Uiso 1 1 calc R . .
C6 C 0.8932(3) 0.6160(3) 0.3942(2) 0.0191(9) Uani 1 1 d . . .
C15 C 0.8677(4) 0.6056(3) 0.6978(2) 0.0258(10) Uani 1 1 d . . .
H15 H 0.7890 0.5968 0.6927 0.031 Uiso 1 1 calc R . .
C30 C 0.8471(3) 0.9157(3) 0.5275(2) 0.0269(10) Uani 1 1 d . . .
H30 H 0.9020 0.9670 0.5183 0.032 Uiso 1 1 calc R . .
C27 C 0.5783(3) 0.8784(3) 0.5741(2) 0.0267(11) Uani 1 1 d . . .
H27 H 0.5643 0.9439 0.5763 0.032 Uiso 1 1 calc R . .
C14 C 0.9453(4) 0.6123(3) 0.7662(2) 0.0291(11) Uani 1 1 d . . .
H14 H 0.9196 0.6088 0.8065 0.035 Uiso 1 1 calc R . .
Br3 Br 0.46572(4) -0.36567(4) 0.12117(3) 0.03498(13) Uani 1 1 d . . .
Br4 Br 0.87938(4) 0.11232(4) -0.30425(2) 0.03443(13) Uani 1 1 d . . .
Fe2 Fe 0.79727(4) 0.09839(4) 0.04586(3) 0.01546(14) Uani 1 1 d . . .
O4 O 0.7140(2) 0.0838(2) -0.05001(13) 0.0203(6) Uani 1 1 d . . .
O3 O 0.7985(2) -0.03811(19) 0.05171(13) 0.0189(6) Uani 1 1 d . . .
N7 N 0.9437(2) 0.1149(2) 0.02944(16) 0.0152(7) Uani 1 1 d . . .
N5 N 0.6549(2) 0.0885(2) 0.06671(15) 0.0154(7) Uani 1 1 d . . .
N6 N 0.7938(3) 0.2421(2) 0.04629(16) 0.0178(8) Uani 1 1 d . . .
C53 C 0.9078(3) 0.1105(3) -0.1579(2) 0.0208(10) Uani 1 1 d . . .
H53 H 0.9861 0.1179 -0.1535 0.025 Uiso 1 1 calc R . .
C49 C 0.7554(3) 0.0913(3) -0.1033(2) 0.0186(9) Uani 1 1 d . . .
N8 N 0.8920(2) 0.1208(2) 0.14599(16) 0.0166(7) Uani 1 1 d . . .
C52 C 0.8303(3) 0.1050(3) -0.2233(2) 0.0237(10) Uani 1 1 d . . .
C56 C 1.0373(3) 0.1289(3) 0.0921(2) 0.0147(9) Uani 1 1 d . . .
C64 C 1.0065(3) 0.1309(3) 0.1543(2) 0.0166(9) Uani 1 1 d . . .
C55 C 0.9593(3) 0.1132(3) -0.0317(2) 0.0177(9) Uani 1 1 d . . .
H55 H 1.0349 0.1174 -0.0327 0.021 Uiso 1 1 calc R . .
C35 C 0.6634(3) -0.2802(3) 0.0834(2) 0.0232(10) Uani 1 1 d . . .
H35 H 0.6774 -0.3459 0.0849 0.028 Uiso 1 1 calc R . .
C36 C 0.5659(3) -0.2612(3) 0.0970(2) 0.0237(10) Uani 1 1 d . . .
C48 C 0.6990(3) 0.2620(3) 0.05996(19) 0.0179(9) Uani 1 1 d . . .
C33 C 0.7209(3) -0.1066(3) 0.0656(2) 0.0179(9) Uani 1 1 d . . .
C51 C 0.7151(3) 0.0910(3) -0.2303(2) 0.0271(11) Uani 1 1 d . . .
H51 H 0.6614 0.0858 -0.2759 0.033 Uiso 1 1 calc R . .
C37 C 0.5453(3) -0.1676(3) 0.0936(2) 0.0216(10) Uani 1 1 d . . .
H37 H 0.4787 -0.1550 0.1022 0.026 Uiso 1 1 calc R . .
C61 C 1.0487(3) 0.1426(3) 0.2801(2) 0.0250(10) Uani 1 1 d . . .
H61 H 1.1009 0.1492 0.3262 0.030 Uiso 1 1 calc R . .
C38 C 0.6202(3) -0.0895(3) 0.07762(19) 0.0162(9) Uani 1 1 d . . .
C40 C 0.6220(3) 0.1811(3) 0.07132(19) 0.0180(9) Uani 1 1 d . . .
C47 C 0.8672(3) 0.3154(3) 0.0339(2) 0.0203(9) Uani 1 1 d . . .
H47 H 0.9321 0.3009 0.0241 0.024 Uiso 1 1 calc R . .
C54 C 0.8731(3) 0.1054(3) -0.0974(2) 0.0168(9) Uani 1 1 d . . .
C39 C 0.5917(3) 0.0066(3) 0.07646(19) 0.0181(9) Uani 1 1 d . . .
H39 H 0.5213 0.0110 0.0833 0.022 Uiso 1 1 calc R . .
C58 C 1.2323(3) 0.1527(3) 0.1638(2) 0.0246(10) Uani 1 1 d . . .
H58 H 1.3102 0.1607 0.1668 0.030 Uiso 1 1 calc R . .
C57 C 1.1506(3) 0.1405(3) 0.0973(2) 0.0219(10) Uani 1 1 d . . .
H57 H 1.1732 0.1403 0.0560 0.026 Uiso 1 1 calc R . .
C63 C 0.8589(3) 0.1218(3) 0.2028(2) 0.0199(9) Uani 1 1 d . . .
H63 H 0.7803 0.1150 0.1973 0.024 Uiso 1 1 calc R . .
C50 C 0.6789(3) 0.0848(3) -0.1721(2) 0.0226(10) Uani 1 1 d . . .
H50 H 0.5999 0.0758 -0.1780 0.027 Uiso 1 1 calc R . .
C34 C 0.7383(3) -0.2046(3) 0.0680(2) 0.0223(10) Uani 1 1 d . . .
H34 H 0.8037 -0.2189 0.0588 0.027 Uiso 1 1 calc R . .
C46 C 0.8534(3) 0.4142(3) 0.0347(2) 0.0278(11) Uani 1 1 d . . .
H46 H 0.9084 0.4656 0.0258 0.033 Uiso 1 1 calc R . .
C60 C 1.0884(3) 0.1432(3) 0.2211(2) 0.0204(9) Uani 1 1 d . . .
C42 C 0.5055(3) 0.2945(3) 0.0866(2) 0.0277(11) Uani 1 1 d . . .
H42 H 0.4385 0.3051 0.0956 0.033 Uiso 1 1 calc R . .
C62 C 0.9362(3) 0.1328(3) 0.2712(2) 0.0232(10) Uani 1 1 d . . .
H62 H 0.9096 0.1332 0.3111 0.028 Uiso 1 1 calc R . .
C59 C 1.2030(3) 0.1533(3) 0.2240(2) 0.0275(11) Uani 1 1 d . . .
H59 H 1.2602 0.1605 0.2683 0.033 Uiso 1 1 calc R . .
C41 C 0.5259(3) 0.1979(3) 0.0854(2) 0.0231(10) Uani 1 1 d . . .
H41 H 0.4736 0.1438 0.0942 0.028 Uiso 1 1 calc R . .
C43 C 0.5798(3) 0.3739(3) 0.0751(2) 0.0274(11) Uani 1 1 d . . .
H43 H 0.5642 0.4389 0.0766 0.033 Uiso 1 1 calc R . .
C45 C 0.7600(3) 0.4362(3) 0.0484(2) 0.0248(10) Uani 1 1 d . . .
H45 H 0.7499 0.5031 0.0491 0.030 Uiso 1 1 calc R . .
C44 C 0.6799(3) 0.3600(3) 0.0612(2) 0.0234(10) Uani 1 1 d . . .
O7 O 0.8823(2) 0.0927(2) 0.41923(16) 0.0384(8) Uani 1 1 d . . .
O8 O 0.8983(2) 0.6692(2) 0.00877(16) 0.0360(8) Uani 1 1 d . . .
O13 O 0.5920(3) 0.0488(3) 0.21769(15) 0.0415(9) Uani 1 1 d . . .
H13A H 0.6302 0.0098 0.2410 0.050 Uiso 1 1 calc R . .
O5 O 0.8965(3) 0.1714(2) 0.51679(17) 0.0375(8) Uani 1 1 d . . .
N9 N 0.8364(3) 0.1302(3) 0.4585(2) 0.0304(9) Uani 1 1 d . . .
O14 O 0.7434(2) -0.0394(2) 0.30954(18) 0.0410(9) Uani 1 1 d . . .
H14A H 0.7798 -0.0027 0.3465 0.049 Uiso 1 1 calc R . .
O9 O 0.8726(3) 0.5813(3) -0.08781(16) 0.0420(9) Uani 1 1 d . . .
O12 O 1.2794(3) 0.5431(2) 0.1969(2) 0.0521(10) Uani 1 1 d . . .
H12 H 1.2317 0.5033 0.1649 0.063 Uiso 1 1 calc R . .
O10 O 0.7288(3) 0.6169(3) -0.06155(18) 0.0480(10) Uani 1 1 d . . .
O11 O 0.4270(3) 0.4494(3) 0.28375(16) 0.0527(10) Uani 1 1 d . . .
H11A H 0.3876 0.4887 0.2618 0.063 Uiso 1 1 calc R . .
N10 N 0.8326(3) 0.6234(3) -0.0472(2) 0.0293(9) Uani 1 1 d . . .
O6 O 0.7322(3) 0.1232(3) 0.43922(18) 0.0497(10) Uani 1 1 d . . .
C67 C 0.5632(4) 0.1107(4) 0.2639(2) 0.0453(14) Uani 1 1 d . . .
H67A H 0.6266 0.1278 0.3076 0.068 Uiso 1 1 calc R . .
H67B H 0.4956 0.0756 0.2747 0.068 Uiso 1 1 calc R . .
H67C H 0.5475 0.1718 0.2416 0.068 Uiso 1 1 calc R . .
C65 C 0.4488(4) 0.3867(4) 0.2356(2) 0.0490(15) Uani 1 1 d . . .
H65A H 0.5174 0.4188 0.2246 0.074 Uiso 1 1 calc R . .
H65B H 0.3842 0.3739 0.1923 0.074 Uiso 1 1 calc R . .
H65C H 0.4601 0.3236 0.2562 0.074 Uiso 1 1 calc R . .
C66 C 1.2387(5) 0.6305(4) 0.2016(3) 0.0686(19) Uani 1 1 d . . .
H66A H 1.1939 0.6235 0.2345 0.103 Uiso 1 1 calc R . .
H66B H 1.1909 0.6423 0.1550 0.103 Uiso 1 1 calc R . .
H66C H 1.3030 0.6869 0.2186 0.103 Uiso 1 1 calc R . .
C68 C 0.8025(5) -0.1147(4) 0.3024(4) 0.077(2) Uani 1 1 d . . .
H68A H 0.8323 -0.1032 0.2624 0.115 Uiso 1 1 calc R . .
H68B H 0.7507 -0.1798 0.2942 0.115 Uiso 1 1 calc R . .
H68C H 0.8655 -0.1136 0.3456 0.115 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
Br1 C4 1.891(4) . ?
Br2 C20 1.891(4) . ?
Fe1 O1 1.908(3) . ?
Fe1 O2 1.912(3) . ?
Fe1 N3 2.099(3) . ?
Fe1 N1 2.103(3) . ?
Fe1 N4 2.136(3) . ?
Fe1 N2 2.145(3) . ?
O1 C1 1.314(5) . ?
O2 C17 1.304(5) . ?
N2 C15 1.317(5) . ?
N2 C16 1.372(5) . ?
N1 C7 1.295(5) . ?
N1 C8 1.421(4) . ?
N4 C31 1.318(5) . ?
N4 C32 1.374(5) . ?
C9 C8 1.371(5) . ?
C9 C10 1.406(5) . ?
C9 H9 0.9500 . ?
N3 C23 1.297(5) . ?
N3 C24 1.430(4) . ?
C20 C21 1.371(5) . ?
C20 C19 1.390(6) . ?
C4 C5 1.371(5) . ?
C4 C3 1.381(6) . ?
C8 C16 1.426(5) . ?
C21 C22 1.396(6) . ?
C21 H21 0.9500 . ?
C7 C6 1.427(5) . ?
C7 H7 0.9500 . ?
C16 C12 1.411(5) . ?
C5 C6 1.414(5) . ?
C5 H5 0.9500 . ?
C1 C2 1.405(5) . ?
C1 C6 1.414(5) . ?
C11 C10 1.341(6) . ?
C11 C12 1.410(6) . ?
C11 H11 0.9500 . ?
C2 C3 1.370(6) . ?
C2 H2 0.9500 . ?
C23 C22 1.435(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 C32 1.402(6) . ?
C22 C17 1.427(5) . ?
C32 C28 1.409(5) . ?
C19 C18 1.369(6) . ?
C19 H19 0.9500 . ?
C31 C30 1.402(5) . ?
C31 H31 0.9500 . ?
C12 C13 1.381(5) . ?
C13 C14 1.364(6) . ?
C13 H13 0.9500 . ?
C28 C29 1.384(6) . ?
C28 C27 1.414(5) . ?
C18 C17 1.406(5) . ?
C18 H18 0.9500 . ?
C25 C26 1.411(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(6) . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C15 C14 1.413(5) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
Br3 C36 1.892(4) . ?
Br4 C52 1.891(4) . ?
Fe2 O4 1.874(2) . ?
Fe2 O3 1.880(3) . ?
Fe2 N5 1.939(3) . ?
Fe2 N7 1.940(3) . ?
Fe2 N6 1.980(3) . ?
Fe2 N8 1.982(3) . ?
O4 C49 1.313(5) . ?
O3 C33 1.317(5) . ?
N7 C55 1.292(5) . ?
N7 C56 1.420(4) . ?
N5 C39 1.302(5) . ?
N5 C40 1.419(4) . ?
N6 C47 1.311(5) . ?
N6 C48 1.374(5) . ?
C53 C52 1.367(5) . ?
C53 C54 1.398(5) . ?
C53 H53 0.9500 . ?
C49 C50 1.412(5) . ?
C49 C54 1.428(5) . ?
N8 C63 1.319(5) . ?
N8 C64 1.382(5) . ?
C52 C51 1.391(5) . ?
C56 C57 1.379(5) . ?
C56 C64 1.406(5) . ?
C64 C60 1.406(5) . ?
C55 C54 1.417(5) . ?
C55 H55 0.9500 . ?
C35 C34 1.369(6) . ?
C35 C36 1.402(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.355(5) . ?
C48 C40 1.398(6) . ?
C48 C44 1.412(5) . ?
C33 C34 1.401(5) . ?
C33 C38 1.419(5) . ?
C51 C50 1.367(6) . ?
C51 H51 0.9500 . ?
C37 C38 1.395(5) . ?
C37 H37 0.9500 . ?
C61 C62 1.355(5) . ?
C61 C60 1.407(5) . ?
C61 H61 0.9500 . ?
C38 C39 1.428(5) . ?
C40 C41 1.379(5) . ?
C47 C46 1.398(5) . ?
C47 H47 0.9500 . ?
C39 H39 0.9500 . ?
C58 C59 1.357(6) . ?
C58 C57 1.399(5) . ?
C58 H58 0.9500 . ?
C57 H57 0.9500 . ?
C63 C62 1.407(5) . ?
C63 H63 0.9500 . ?
C50 H50 0.9500 . ?
C34 H34 0.9500 . ?
C46 C45 1.368(5) . ?
C46 H46 0.9500 . ?
C60 C59 1.408(5) . ?
C42 C43 1.365(6) . ?
C42 C41 1.397(5) . ?
C42 H42 0.9500 . ?
C62 H62 0.9500 . ?
C59 H59 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44 1.415(5) . ?
C43 H43 0.9500 . ?
C45 C44 1.392(6) . ?
C45 H45 0.9500 . ?
O7 N9 1.257(4) . ?
O8 N10 1.248(4) . ?
O13 C67 1.412(5) . ?
O13 H13A 0.8400 . ?
O5 N9 1.241(4) . ?
N9 O6 1.237(4) . ?
O14 C68 1.412(5) . ?
O14 H14A 0.8400 . ?
O9 N10 1.258(4) . ?
O12 C66 1.401(5) . ?
O12 H12 0.8400 . ?
O10 N10 1.238(4) . ?
O11 C65 1.399(5) . ?
O11 H11A 0.8400 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
O1 Fe1 O2 95.87(12) . . ?
O1 Fe1 N3 100.82(11) . . ?
O2 Fe1 N3 88.77(12) . . ?
O1 Fe1 N1 88.58(12) . . ?
O2 Fe1 N1 99.53(11) . . ?
N3 Fe1 N1 166.81(12) . . ?
O1 Fe1 N4 90.85(12) . . ?
O2 Fe1 N4 165.18(12) . . ?
N3 Fe1 N4 76.97(12) . . ?
N1 Fe1 N4 93.81(12) . . ?
O1 Fe1 N2 165.74(12) . . ?
O2 Fe1 N2 88.39(12) . . ?
N3 Fe1 N2 92.86(12) . . ?
N1 Fe1 N2 77.28(12) . . ?
N4 Fe1 N2 88.28(11) . . ?
C1 O1 Fe1 133.1(2) . . ?
C17 O2 Fe1 133.2(2) . . ?
C15 N2 C16 118.5(3) . . ?
C15 N2 Fe1 126.5(3) . . ?
C16 N2 Fe1 114.7(3) . . ?
C7 N1 C8 119.7(3) . . ?
C7 N1 Fe1 124.7(2) . . ?
C8 N1 Fe1 115.6(2) . . ?
C31 N4 C32 118.6(3) . . ?
C31 N4 Fe1 126.0(3) . . ?
C32 N4 Fe1 115.4(3) . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C23 N3 C24 119.5(3) . . ?
C23 N3 Fe1 125.1(3) . . ?
C24 N3 Fe1 115.4(3) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 Br2 119.5(3) . . ?
C19 C20 Br2 120.3(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 Br1 120.1(3) . . ?
C3 C4 Br1 119.8(3) . . ?
C9 C8 N1 126.3(4) . . ?
C9 C8 C16 118.9(3) . . ?
N1 C8 C16 114.8(3) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N1 C7 C6 126.6(4) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N2 C16 C12 122.2(4) . . ?
N2 C16 C8 117.3(3) . . ?
C12 C16 C8 120.5(3) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O1 C1 C2 119.3(4) . . ?
O1 C1 C6 122.5(4) . . ?
C2 C1 C6 118.2(4) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N3 C23 C22 126.0(4) . . ?
N3 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
C25 C24 C32 119.4(4) . . ?
C25 C24 N3 125.4(4) . . ?
C32 C24 N3 115.3(3) . . ?
C21 C22 C17 119.5(4) . . ?
C21 C22 C23 116.9(3) . . ?
C17 C22 C23 123.6(4) . . ?
N4 C32 C24 116.9(3) . . ?
N4 C32 C28 121.8(4) . . ?
C24 C32 C28 121.2(4) . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N4 C31 C30 122.8(4) . . ?
N4 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C13 C12 C11 124.6(4) . . ?
C13 C12 C16 117.1(4) . . ?
C11 C12 C16 118.3(4) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C29 C28 C32 117.4(4) . . ?
C29 C28 C27 124.8(4) . . ?
C32 C28 C27 117.8(4) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
O2 C17 C18 119.5(3) . . ?
O2 C17 C22 122.8(4) . . ?
C18 C17 C22 117.6(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C11 C10 C9 122.4(4) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 116.5(4) . . ?
C1 C6 C7 123.9(4) . . ?
N2 C15 C14 122.7(4) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C29 C30 C31 118.6(4) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C13 C14 C15 118.3(4) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
O4 Fe2 O3 93.93(11) . . ?
O4 Fe2 N5 88.02(12) . . ?
O3 Fe2 N5 94.50(12) . . ?
O4 Fe2 N7 94.52(12) . . ?
O3 Fe2 N7 87.73(12) . . ?
N5 Fe2 N7 176.50(13) . . ?
O4 Fe2 N6 89.11(12) . . ?
O3 Fe2 N6 175.89(13) . . ?
N5 Fe2 N6 82.83(13) . . ?
N7 Fe2 N6 94.79(13) . . ?
O4 Fe2 N8 176.44(14) . . ?
O3 Fe2 N8 88.46(12) . . ?
N5 Fe2 N8 94.43(12) . . ?
N7 Fe2 N8 82.93(13) . . ?
N6 Fe2 N8 88.63(12) . . ?
C49 O4 Fe2 126.6(2) . . ?
C33 O3 Fe2 126.5(2) . . ?
C55 N7 C56 120.8(3) . . ?
C55 N7 Fe2 125.3(3) . . ?
C56 N7 Fe2 113.9(2) . . ?
C39 N5 C40 120.3(3) . . ?
C39 N5 Fe2 125.6(3) . . ?
C40 N5 Fe2 114.1(3) . . ?
C47 N6 C48 119.4(3) . . ?
C47 N6 Fe2 128.2(3) . . ?
C48 N6 Fe2 112.4(3) . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
O4 C49 C50 118.4(3) . . ?
O4 C49 C54 125.0(3) . . ?
C50 C49 C54 116.6(4) . . ?
C63 N8 C64 118.6(3) . . ?
C63 N8 Fe2 128.5(3) . . ?
C64 N8 Fe2 112.7(3) . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 Br4 120.0(3) . . ?
C51 C52 Br4 120.0(3) . . ?
C57 C56 C64 118.7(3) . . ?
C57 C56 N7 127.3(4) . . ?
C64 C56 N7 114.0(3) . . ?
N8 C64 C60 122.1(4) . . ?
N8 C64 C56 116.4(3) . . ?
C60 C64 C56 121.6(3) . . ?
N7 C55 C54 125.6(4) . . ?
N7 C55 H55 117.2 . . ?
C54 C55 H55 117.2 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 Br3 120.7(3) . . ?
C35 C36 Br3 119.8(3) . . ?
N6 C48 C40 117.3(3) . . ?
N6 C48 C44 121.0(4) . . ?
C40 C48 C44 121.6(4) . . ?
O3 C33 C34 117.6(3) . . ?
O3 C33 C38 125.3(3) . . ?
C34 C33 C38 117.1(4) . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C37 C38 C33 120.3(4) . . ?
C37 C38 C39 116.7(3) . . ?
C33 C38 C39 123.0(4) . . ?
C41 C40 C48 119.2(4) . . ?
C41 C40 N5 127.5(4) . . ?
C48 C40 N5 113.4(3) . . ?
N6 C47 C46 122.4(4) . . ?
N6 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C53 C54 C55 117.1(3) . . ?
C53 C54 C49 120.2(3) . . ?
C55 C54 C49 122.7(4) . . ?
N5 C39 C38 125.0(3) . . ?
N5 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
C59 C58 C57 121.6(4) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C56 C57 C58 119.9(4) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
N8 C63 C62 122.2(4) . . ?
N8 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C51 C50 C49 122.0(4) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C64 C60 C61 117.1(4) . . ?
C64 C60 C59 117.7(4) . . ?
C61 C60 C59 125.2(4) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C61 C62 C63 119.7(4) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C44 C48 118.1(4) . . ?
C45 C44 C43 124.5(4) . . ?
C48 C44 C43 117.4(4) . . ?
C67 O13 H13A 109.5 . . ?
O6 N9 O5 121.2(4) . . ?
O6 N9 O7 119.7(4) . . ?
O5 N9 O7 119.1(3) . . ?
C68 O14 H14A 109.5 . . ?
C66 O12 H12 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O10 N10 O8 120.3(4) . . ?
O10 N10 O9 120.3(4) . . ?
O8 N10 O9 119.4(3) . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 1029070'
#######################################################################
#
#                 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_wp87w100

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.0805(10)
_cell_length_b                   12.1194(10)
_cell_length_c                   12.4856(11)
_cell_angle_alpha                83.110(5)
_cell_angle_beta                 69.235(4)
_cell_angle_gamma                68.622(5)
_cell_volume                     1591.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4762
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.51

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5166
_exptl_absorpt_correction_T_max  0.7928
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17210
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         29.69
_reflns_number_total             8704
_reflns_number_gt                5998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Paterson
_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         8704
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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 0.14184(4) 0.44723(3) 0.20320(3) 0.00982(9) Uani 1 1 d . . .
O2 O 0.01030(17) 0.58973(16) 0.20357(15) 0.0125(4) Uani 1 1 d . . .
N4 N 0.2867(2) 0.3036(2) 0.20463(19) 0.0108(5) Uani 1 1 d . . .
N1 N 0.1432(2) 0.41339(19) 0.05434(18) 0.0094(5) Uani 1 1 d . . .
C7 C 0.0838(2) 0.3526(2) 0.0362(2) 0.0109(6) Uani 1 1 d . . .
H7 H 0.0880 0.3469 -0.0405 0.013 Uiso 1 1 calc R . .
C27 C 0.4511(3) 0.2039(3) 0.4174(2) 0.0170(6) Uani 1 1 d . . .
H27 H 0.5189 0.1408 0.4318 0.020 Uiso 1 1 calc R . .
C8 C 0.2182(2) 0.4635(2) -0.0384(2) 0.0115(6) Uani 1 1 d . . .
C15 C 0.3166(2) 0.5842(2) 0.1456(2) 0.0136(6) Uani 1 1 d . . .
H15 H 0.3045 0.5847 0.2251 0.016 Uiso 1 1 calc R . .
C28 C 0.4230(3) 0.2022(2) 0.3177(2) 0.0133(6) Uani 1 1 d . . .
C25 C 0.2814(3) 0.3915(3) 0.4754(2) 0.0152(6) Uani 1 1 d . . .
H25 H 0.2351 0.4554 0.5290 0.018 Uiso 1 1 calc R . .
C26 C 0.3811(3) 0.2963(3) 0.4939(3) 0.0183(7) Uani 1 1 d . . .
H26 H 0.4007 0.2956 0.5613 0.022 Uiso 1 1 calc R . .
C9 C 0.2347(3) 0.4572(2) -0.1526(2) 0.0136(6) Uani 1 1 d . . .
H9 H 0.1949 0.4148 -0.1765 0.016 Uiso 1 1 calc R . .
C1 C -0.0103(2) 0.3020(2) 0.2410(2) 0.0122(6) Uani 1 1 d . . .
C32 C 0.3218(2) 0.2979(2) 0.2995(2) 0.0119(6) Uani 1 1 d . . .
C16 C 0.2787(2) 0.5256(2) -0.0048(2) 0.0109(6) Uani 1 1 d . . .
C24 C 0.2507(3) 0.3922(2) 0.3786(2) 0.0123(6) Uani 1 1 d . . .
C12 C 0.3537(2) 0.5836(2) -0.0859(2) 0.0128(6) Uani 1 1 d . . .
C30 C 0.4503(3) 0.1177(2) 0.1411(2) 0.0155(6) Uani 1 1 d . . .
H30 H 0.4933 0.0562 0.0849 0.019 Uiso 1 1 calc R . .
C31 C 0.3487(3) 0.2163(2) 0.1292(2) 0.0136(6) Uani 1 1 d . . .
H31 H 0.3239 0.2200 0.0643 0.016 Uiso 1 1 calc R . .
C10 C 0.3106(3) 0.5138(2) -0.2337(2) 0.0161(6) Uani 1 1 d . . .
H10 H 0.3222 0.5086 -0.3125 0.019 Uiso 1 1 calc R . .
Br2 Br -0.25446(3) 0.99285(3) 0.54545(2) 0.02236(9) Uani 1 1 d . . .
C23 C 0.0781(2) 0.5722(2) 0.4125(2) 0.0120(6) Uani 1 1 d . . .
H23 H 0.0881 0.5755 0.4840 0.014 Uiso 1 1 calc R . .
C5 C -0.0395(3) 0.2254(3) 0.0838(2) 0.0153(6) Uani 1 1 d . . .
H5 H -0.0257 0.2211 0.0044 0.018 Uiso 1 1 calc R . .
C2 C -0.0838(2) 0.2394(2) 0.3159(2) 0.0147(6) Uani 1 1 d . . .
H2 H -0.1002 0.2435 0.3959 0.018 Uiso 1 1 calc R . .
C11 C 0.3684(3) 0.5764(2) -0.2018(2) 0.0157(6) Uani 1 1 d . . .
H11 H 0.4184 0.6149 -0.2581 0.019 Uiso 1 1 calc R . .
C22 C -0.0168(2) 0.6688(2) 0.3842(2) 0.0118(6) Uani 1 1 d . . .
C17 C -0.0456(2) 0.6739(2) 0.2827(2) 0.0119(6) Uani 1 1 d . . .
C6 C 0.0123(3) 0.2933(2) 0.1218(2) 0.0122(6) Uani 1 1 d . . .
C13 C 0.4099(3) 0.6446(2) -0.0439(2) 0.0151(6) Uani 1 1 d . . .
H13 H 0.4602 0.6859 -0.0955 0.018 Uiso 1 1 calc R . .
C14 C 0.3923(3) 0.6448(2) 0.0700(2) 0.0154(6) Uani 1 1 d . . .
H14 H 0.4308 0.6853 0.0980 0.019 Uiso 1 1 calc R . .
C3 C -0.1323(3) 0.1729(3) 0.2773(2) 0.0157(6) Uani 1 1 d . . .
H3 H -0.1817 0.1315 0.3301 0.019 Uiso 1 1 calc R . .
C21 C -0.0817(3) 0.7650(2) 0.4627(2) 0.0136(6) Uani 1 1 d . . .
H21 H -0.0621 0.7616 0.5306 0.016 Uiso 1 1 calc R . .
C20 C -0.1719(3) 0.8623(2) 0.4413(2) 0.0150(6) Uani 1 1 d . . .
C18 C -0.1418(3) 0.7761(3) 0.2666(2) 0.0162(6) Uani 1 1 d . . .
H18 H -0.1643 0.7812 0.2000 0.019 Uiso 1 1 calc R . .
C19 C -0.2038(3) 0.8681(3) 0.3434(2) 0.0162(6) Uani 1 1 d . . .
H19 H -0.2684 0.9358 0.3302 0.019 Uiso 1 1 calc R . .
C29 C 0.4869(3) 0.1111(3) 0.2347(2) 0.0153(6) Uani 1 1 d . . .
H29 H 0.5556 0.0448 0.2433 0.018 Uiso 1 1 calc R . .
Br1 Br -0.17952(3) 0.07570(3) 0.10659(3) 0.02091(9) Uani 1 1 d . . .
N2 N 0.2615(2) 0.52653(19) 0.10975(19) 0.0106(5) Uani 1 1 d . . .
O1 O 0.03325(17) 0.36451(16) 0.28494(15) 0.0133(4) Uani 1 1 d . . .
N3 N 0.1518(2) 0.4800(2) 0.34751(19) 0.0108(5) Uani 1 1 d . . .
O5 O 0.32399(19) 0.15688(19) -0.10719(18) 0.0220(5) Uani 1 1 d . . .
O7 O 0.5060(2) 0.16651(19) -0.12867(18) 0.0243(5) Uani 1 1 d . . .
O6 O 0.4477(2) 0.1801(2) -0.27661(18) 0.0298(6) Uani 1 1 d . . .
N9 N 0.4245(2) 0.1684(2) -0.1713(2) 0.0175(5) Uani 1 1 d . . .
O12 O 0.2592(2) 0.8462(2) 0.27282(19) 0.0280(5) Uani 1 1 d . . .
H12 H 0.3301 0.8497 0.2323 0.034 Uiso 1 1 calc R . .
C4 C -0.1095(3) 0.1658(3) 0.1603(2) 0.0155(6) Uani 1 1 d . . .
C66 C 0.1661(4) 0.9258(4) 0.2311(4) 0.0478(11) Uani 1 1 d . . .
H66A H 0.0835 0.9212 0.2780 0.072 Uiso 1 1 calc R . .
H66B H 0.1849 0.9051 0.1515 0.072 Uiso 1 1 calc R . .
H66C H 0.1650 1.0065 0.2347 0.072 Uiso 1 1 calc R . .
O11 O 0.26797(19) 0.66145(19) 0.41501(18) 0.0241(5) Uani 1 1 d . . .
H11A H 0.2490 0.7254 0.3799 0.029 Uiso 1 1 calc R . .
C65 C 0.3760(3) 0.6468(3) 0.4432(3) 0.0258(7) Uani 1 1 d . . .
H65A H 0.3507 0.6924 0.5130 0.039 Uiso 1 1 calc R . .
H65B H 0.4348 0.6752 0.3801 0.039 Uiso 1 1 calc R . .
H65C H 0.4174 0.5627 0.4561 0.039 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 O2 1.8718(18) . ?
Fe1 O1 1.8792(19) . ?
Fe1 N1 1.944(2) . ?
Fe1 N3 1.944(2) . ?
Fe1 N4 1.972(2) . ?
Fe1 N2 1.981(2) . ?
O2 C17 1.319(3) . ?
N4 C31 1.314(4) . ?
N4 C32 1.379(3) . ?
N1 C7 1.284(3) . ?
N1 C8 1.421(3) . ?
C7 C6 1.421(4) . ?
C7 H7 0.9500 . ?
C27 C26 1.369(4) . ?
C27 C28 1.407(4) . ?
C27 H27 0.9500 . ?
C8 C9 1.376(4) . ?
C8 C16 1.405(4) . ?
C15 N2 1.326(3) . ?
C15 C14 1.406(4) . ?
C15 H15 0.9500 . ?
C28 C29 1.405(4) . ?
C28 C32 1.411(4) . ?
C25 C24 1.383(4) . ?
C25 C26 1.399(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C1 O1 1.321(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.425(4) . ?
C32 C24 1.405(4) . ?
C16 N2 1.371(3) . ?
C16 C12 1.408(4) . ?
C24 N3 1.419(3) . ?
C12 C11 1.404(4) . ?
C12 C13 1.412(4) . ?
C30 C29 1.373(4) . ?
C30 C31 1.405(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
Br2 C20 1.901(3) . ?
C23 N3 1.296(3) . ?
C23 C22 1.421(4) . ?
C23 H23 0.9500 . ?
C5 C4 1.363(4) . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C22 C21 1.414(4) . ?
C22 C17 1.417(4) . ?
C17 C18 1.407(4) . ?
C13 C14 1.362(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C21 C20 1.358(4) . ?
C21 H21 0.9500 . ?
C20 C19 1.393(4) . ?
C18 C19 1.365(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
Br1 C4 1.899(3) . ?
O5 N9 1.242(3) . ?
O7 N9 1.267(3) . ?
O6 N9 1.245(3) . ?
O12 C66 1.404(4) . ?
O12 H12 0.8400 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O11 C65 1.415(3) . ?
O11 H11A 0.8400 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

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
O2 Fe1 O1 94.13(8) . . ?
O2 Fe1 N1 87.38(8) . . ?
O1 Fe1 N1 94.30(9) . . ?
O2 Fe1 N3 94.62(9) . . ?
O1 Fe1 N3 88.65(9) . . ?
N1 Fe1 N3 176.31(9) . . ?
O2 Fe1 N4 176.06(9) . . ?
O1 Fe1 N4 88.91(8) . . ?
N1 Fe1 N4 94.90(9) . . ?
N3 Fe1 N4 82.93(9) . . ?
O2 Fe1 N2 88.01(8) . . ?
O1 Fe1 N2 176.45(9) . . ?
N1 Fe1 N2 82.96(9) . . ?
N3 Fe1 N2 94.00(9) . . ?
N4 Fe1 N2 89.08(9) . . ?
C17 O2 Fe1 126.59(17) . . ?
C31 N4 C32 118.9(2) . . ?
C31 N4 Fe1 128.13(19) . . ?
C32 N4 Fe1 112.92(18) . . ?
C7 N1 C8 120.6(2) . . ?
C7 N1 Fe1 125.83(19) . . ?
C8 N1 Fe1 113.57(17) . . ?
N1 C7 C6 125.1(3) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C9 C8 C16 119.4(3) . . ?
C9 C8 N1 126.8(3) . . ?
C16 C8 N1 113.8(2) . . ?
N2 C15 C14 122.1(3) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C29 C28 C27 125.0(3) . . ?
C29 C28 C32 116.9(2) . . ?
C27 C28 C32 118.1(3) . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O1 C1 C2 118.4(2) . . ?
O1 C1 C6 124.4(2) . . ?
C2 C1 C6 117.2(3) . . ?
N4 C32 C24 116.6(2) . . ?
N4 C32 C28 122.2(3) . . ?
C24 C32 C28 121.2(2) . . ?
N2 C16 C8 116.9(2) . . ?
N2 C16 C12 122.1(2) . . ?
C8 C16 C12 121.0(2) . . ?
C25 C24 C32 119.3(3) . . ?
C25 C24 N3 127.0(3) . . ?
C32 C24 N3 113.7(2) . . ?
C11 C12 C16 118.5(3) . . ?
C11 C12 C13 124.6(3) . . ?
C16 C12 C13 117.0(3) . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N4 C31 C30 122.4(3) . . ?
N4 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N3 C23 C22 124.5(2) . . ?
N3 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 C23 116.1(2) . . ?
C17 C22 C23 123.9(3) . . ?
O2 C17 C18 118.1(2) . . ?
O2 C17 C22 124.7(2) . . ?
C18 C17 C22 117.2(3) . . ?
C5 C6 C7 116.5(2) . . ?
C5 C6 C1 120.0(2) . . ?
C7 C6 C1 123.5(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 Br2 119.5(2) . . ?
C19 C20 Br2 119.6(2) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C15 N2 C16 119.1(2) . . ?
C15 N2 Fe1 128.11(19) . . ?
C16 N2 Fe1 112.59(18) . . ?
C1 O1 Fe1 126.66(17) . . ?
C23 N3 C24 120.6(2) . . ?
C23 N3 Fe1 125.51(18) . . ?
C24 N3 Fe1 113.84(18) . . ?
O5 N9 O6 121.5(3) . . ?
O5 N9 O7 119.2(2) . . ?
O6 N9 O7 119.3(2) . . ?
C66 O12 H12 109.5 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 Br1 119.4(2) . . ?
C3 C4 Br1 120.1(2) . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 1029071'
#######################################################################
#
#                 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_wp87w150

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.5767(6)
_cell_length_b                   13.6774(8)
_cell_length_c                   19.9247(11)
_cell_angle_alpha                90.818(3)
_cell_angle_beta                 107.363(3)
_cell_angle_gamma                100.947(3)
_cell_volume                     3202.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4197
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.71

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_T_max  0.8161
_exptl_absorpt_process_details   SADABS

_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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38082
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         29.70
_reflns_number_total             17801
_reflns_number_gt                10465
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0487P)²+0.0000P] 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         17801
_refine_ls_number_parameters     891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.046
_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
Br1 Br 0.92110(4) 0.64129(4) 0.19174(2) 0.02939(12) Uani 1 1 d . . .
Br2 Br 0.43842(4) 0.14766(3) 0.63598(2) 0.03211(12) Uani 1 1 d . . .
Fe1 Fe 0.79125(4) 0.58829(4) 0.53375(3) 0.01380(12) Uani 1 1 d . . .
O1 O 0.7288(2) 0.5777(2) 0.43364(13) 0.0206(6) Uani 1 1 d . . .
O2 O 0.7707(2) 0.44812(18) 0.54348(13) 0.0179(6) Uani 1 1 d . . .
N2 N 0.9003(2) 0.6109(2) 0.64048(15) 0.0151(7) Uani 1 1 d . . .
N1 N 0.9540(2) 0.6142(2) 0.52185(15) 0.0125(6) Uani 1 1 d . . .
N4 N 0.7852(3) 0.7430(2) 0.53784(15) 0.0153(7) Uani 1 1 d . . .
C9 C 1.1590(3) 0.6390(3) 0.5912(2) 0.0186(9) Uani 1 1 d . . .
H9 H 1.1820 0.6421 0.5498 0.022 Uiso 1 1 calc R . .
N3 N 0.6452(2) 0.5891(2) 0.56360(15) 0.0147(7) Uani 1 1 d . . .
C20 C 0.5430(3) 0.2429(3) 0.6070(2) 0.0222(9) Uani 1 1 d . . .
C4 C 0.8631(3) 0.6258(3) 0.26919(19) 0.0213(9) Uani 1 1 d . . .
C8 C 1.0457(3) 0.6261(3) 0.58559(18) 0.0142(8) Uani 1 1 d . . .
C21 C 0.5277(3) 0.3394(3) 0.6014(2) 0.0204(9) Uani 1 1 d . . .
H21 H 0.4646 0.3574 0.6117 0.025 Uiso 1 1 calc R . .
C7 C 0.9751(3) 0.6214(3) 0.46210(18) 0.0148(8) Uani 1 1 d . . .
H7 H 1.0527 0.6308 0.4638 0.018 Uiso 1 1 calc R . .
C16 C 1.0130(3) 0.6219(3) 0.64762(19) 0.0154(8) Uani 1 1 d . . .
C5 C 0.9362(3) 0.6301(3) 0.33670(19) 0.0198(9) Uani 1 1 d . . .
H5 H 1.0160 0.6424 0.3445 0.024 Uiso 1 1 calc R . .
C1 C 0.7739(3) 0.5959(3) 0.3823(2) 0.0179(8) Uani 1 1 d . . .
C11 C 1.2115(3) 0.6431(3) 0.7182(2) 0.0221(9) Uani 1 1 d . . .
H11 H 1.2685 0.6491 0.7627 0.027 Uiso 1 1 calc R . .
C2 C 0.7025(3) 0.5936(3) 0.3125(2) 0.0217(9) Uani 1 1 d . . .
H2 H 0.6224 0.5815 0.3033 0.026 Uiso 1 1 calc R . .
C23 C 0.5813(3) 0.5101(3) 0.57780(18) 0.0159(8) Uani 1 1 d . . .
H23 H 0.5137 0.5190 0.5870 0.019 Uiso 1 1 calc R . .
C24 C 0.6163(3) 0.6840(3) 0.56837(18) 0.0146(8) Uani 1 1 d . . .
C22 C 0.6041(3) 0.4115(3) 0.58079(18) 0.0165(8) Uani 1 1 d . . .
C32 C 0.6938(3) 0.7640(3) 0.55462(18) 0.0157(8) Uani 1 1 d . . .
C19 C 0.6349(3) 0.2164(3) 0.5923(2) 0.0229(9) Uani 1 1 d . . .
H19 H 0.6455 0.1496 0.5966 0.027 Uiso 1 1 calc R . .
C31 C 0.8584(3) 0.8166(3) 0.52485(19) 0.0183(8) Uani 1 1 d . . .
H31 H 0.9213 0.8011 0.5128 0.022 Uiso 1 1 calc R . .
C12 C 1.0962(3) 0.6297(3) 0.7146(2) 0.0188(9) Uani 1 1 d . . .
C13 C 1.0576(3) 0.6241(3) 0.77376(19) 0.0212(9) Uani 1 1 d . . .
H13 H 1.1107 0.6287 0.8196 0.025 Uiso 1 1 calc R . .
C28 C 0.6763(3) 0.8635(3) 0.55807(19) 0.0184(9) Uani 1 1 d . . .
C18 C 0.7106(3) 0.2852(3) 0.57178(19) 0.0188(9) Uani 1 1 d . . .
H18 H 0.7729 0.2652 0.5617 0.023 Uiso 1 1 calc R . .
C25 C 0.5234(3) 0.7025(3) 0.5848(2) 0.0209(9) Uani 1 1 d . . .
H25 H 0.4713 0.6490 0.5947 0.025 Uiso 1 1 calc R . .
C17 C 0.6983(3) 0.3848(3) 0.56525(18) 0.0156(8) Uani 1 1 d . . .
C26 C 0.5048(3) 0.8012(3) 0.5871(2) 0.0256(10) Uani 1 1 d . . .
H26 H 0.4394 0.8132 0.5977 0.031 Uiso 1 1 calc R . .
C3 C 0.7470(3) 0.6084(3) 0.2577(2) 0.0240(10) Uani 1 1 d . . .
H3 H 0.6973 0.6067 0.2110 0.029 Uiso 1 1 calc R . .
C29 C 0.7567(3) 0.9388(3) 0.5433(2) 0.0230(9) Uani 1 1 d . . .
H29 H 0.7472 1.0061 0.5440 0.028 Uiso 1 1 calc R . .
C10 C 1.2412(3) 0.6475(3) 0.6579(2) 0.0233(9) Uani 1 1 d . . .
H10 H 1.3194 0.6565 0.6609 0.028 Uiso 1 1 calc R . .
C6 C 0.8934(3) 0.6166(3) 0.39372(19) 0.0162(8) Uani 1 1 d . . .
C15 C 0.8684(3) 0.6059(3) 0.6978(2) 0.0216(9) Uani 1 1 d . . .
H15 H 0.7896 0.5977 0.6927 0.026 Uiso 1 1 calc R . .
C30 C 0.8483(3) 0.9167(3) 0.5278(2) 0.0215(9) Uani 1 1 d . . .
H30 H 0.9041 0.9680 0.5192 0.026 Uiso 1 1 calc R . .
C27 C 0.5792(3) 0.8792(3) 0.5742(2) 0.0215(9) Uani 1 1 d . . .
H27 H 0.5654 0.9449 0.5761 0.026 Uiso 1 1 calc R . .
C14 C 0.9454(4) 0.6121(3) 0.7661(2) 0.0267(10) Uani 1 1 d . . .
H14 H 0.9190 0.6079 0.8062 0.032 Uiso 1 1 calc R . .
Br3 Br 0.46498(3) -0.36685(3) 0.12095(2) 0.02893(12) Uani 1 1 d . . .
Br4 Br 0.87942(4) 0.11236(4) -0.30435(2) 0.02877(12) Uani 1 1 d . . .
Fe2 Fe 0.79741(4) 0.09840(4) 0.04595(3) 0.01232(12) Uani 1 1 d . . .
O4 O 0.7139(2) 0.08395(19) -0.04992(12) 0.0170(6) Uani 1 1 d . . .
O3 O 0.7989(2) -0.03804(18) 0.05183(13) 0.0158(6) Uani 1 1 d . . .
N7 N 0.9438(2) 0.1153(2) 0.02958(15) 0.0127(7) Uani 1 1 d . . .
N5 N 0.6550(2) 0.0883(2) 0.06657(15) 0.0137(7) Uani 1 1 d . . .
N6 N 0.7941(2) 0.2425(2) 0.04604(15) 0.0138(7) Uani 1 1 d . . .
C53 C 0.9085(3) 0.1115(3) -0.15775(19) 0.0174(8) Uani 1 1 d . . .
H53 H 0.9871 0.1202 -0.1532 0.021 Uiso 1 1 calc R . .
C49 C 0.7551(3) 0.0912(3) -0.10334(19) 0.0144(8) Uani 1 1 d . . .
N8 N 0.8920(2) 0.1208(2) 0.14601(15) 0.0136(7) Uani 1 1 d . . .
C52 C 0.8297(3) 0.1047(3) -0.22353(19) 0.0195(9) Uani 1 1 d . . .
C56 C 1.0379(3) 0.1290(3) 0.09229(18) 0.0137(8) Uani 1 1 d . . .
C64 C 1.0064(3) 0.1313(3) 0.15419(19) 0.0148(8) Uani 1 1 d . . .
C55 C 0.9603(3) 0.1133(3) -0.03166(19) 0.0144(8) Uani 1 1 d . . .
H55 H 1.0359 0.1175 -0.0328 0.017 Uiso 1 1 calc R . .
C35 C 0.6630(3) -0.2812(3) 0.08296(19) 0.0184(9) Uani 1 1 d . . .
H35 H 0.6766 -0.3472 0.0844 0.022 Uiso 1 1 calc R . .
C36 C 0.5664(3) -0.2620(3) 0.0966(2) 0.0198(9) Uani 1 1 d . . .
C48 C 0.6995(3) 0.2629(3) 0.06004(18) 0.0155(8) Uani 1 1 d . . .
C33 C 0.7210(3) -0.1072(3) 0.06554(18) 0.0153(8) Uani 1 1 d . . .
C51 C 0.7148(3) 0.0909(3) -0.2302(2) 0.0216(9) Uani 1 1 d . . .
H51 H 0.6609 0.0860 -0.2758 0.026 Uiso 1 1 calc R . .
C37 C 0.5447(3) -0.1684(3) 0.09299(19) 0.0185(8) Uani 1 1 d . . .
H37 H 0.4777 -0.1562 0.1014 0.022 Uiso 1 1 calc R . .
C61 C 1.0497(3) 0.1427(3) 0.27998(19) 0.0202(9) Uani 1 1 d . . .
H61 H 1.1024 0.1494 0.3261 0.024 Uiso 1 1 calc R . .
C38 C 0.6196(3) -0.0900(3) 0.07711(18) 0.0147(8) Uani 1 1 d . . .
C40 C 0.6217(3) 0.1812(3) 0.07155(19) 0.0163(8) Uani 1 1 d . . .
C47 C 0.8683(3) 0.3158(3) 0.03395(18) 0.0170(8) Uani 1 1 d . . .
H47 H 0.9335 0.3013 0.0244 0.020 Uiso 1 1 calc R . .
C54 C 0.8726(3) 0.1054(3) -0.09716(18) 0.0144(8) Uani 1 1 d . . .
C39 C 0.5912(3) 0.0062(3) 0.07582(18) 0.0156(8) Uani 1 1 d . . .
H39 H 0.5203 0.0106 0.0822 0.019 Uiso 1 1 calc R . .
C58 C 1.2330(3) 0.1534(3) 0.1639(2) 0.0226(9) Uani 1 1 d . . .
H58 H 1.3110 0.1615 0.1667 0.027 Uiso 1 1 calc R . .
C57 C 1.1506(3) 0.1407(3) 0.0973(2) 0.0176(8) Uani 1 1 d . . .
H57 H 1.1730 0.1402 0.0558 0.021 Uiso 1 1 calc R . .
C63 C 0.8589(3) 0.1223(3) 0.20290(19) 0.0182(8) Uani 1 1 d . . .
H63 H 0.7802 0.1159 0.1974 0.022 Uiso 1 1 calc R . .
C50 C 0.6780(3) 0.0842(3) -0.17223(19) 0.0206(9) Uani 1 1 d . . .
H50 H 0.5987 0.0746 -0.1783 0.025 Uiso 1 1 calc R . .
C34 C 0.7386(3) -0.2059(3) 0.06751(19) 0.0179(8) Uani 1 1 d . . .
H34 H 0.8039 -0.2204 0.0580 0.022 Uiso 1 1 calc R . .
C46 C 0.8543(3) 0.4153(3) 0.03477(19) 0.0212(9) Uani 1 1 d . . .
H46 H 0.9095 0.4670 0.0260 0.025 Uiso 1 1 calc R . .
C60 C 1.0884(3) 0.1428(3) 0.22176(19) 0.0172(8) Uani 1 1 d . . .
C42 C 0.5056(3) 0.2947(3) 0.0868(2) 0.0236(10) Uani 1 1 d . . .
H42 H 0.4383 0.3053 0.0955 0.028 Uiso 1 1 calc R . .
C62 C 0.9365(3) 0.1331(3) 0.27159(19) 0.0213(9) Uani 1 1 d . . .
H62 H 0.9101 0.1337 0.3116 0.026 Uiso 1 1 calc R . .
C59 C 1.2045(3) 0.1543(3) 0.2244(2) 0.0228(9) Uani 1 1 d . . .
H59 H 1.2623 0.1627 0.2687 0.027 Uiso 1 1 calc R . .
C41 C 0.5259(3) 0.1976(3) 0.08574(19) 0.0196(9) Uani 1 1 d . . .
H41 H 0.4737 0.1434 0.0948 0.024 Uiso 1 1 calc R . .
C43 C 0.5801(3) 0.3747(3) 0.0755(2) 0.0224(9) Uani 1 1 d . . .
H43 H 0.5647 0.4399 0.0771 0.027 Uiso 1 1 calc R . .
C45 C 0.7608(3) 0.4372(3) 0.0482(2) 0.0209(9) Uani 1 1 d . . .
H45 H 0.7506 0.5042 0.0486 0.025 Uiso 1 1 calc R . .
C44 C 0.6799(3) 0.3604(3) 0.06155(19) 0.0200(9) Uani 1 1 d . . .
O7 O 0.8822(2) 0.0928(2) 0.41894(15) 0.0336(8) Uani 1 1 d . . .
O8 O 0.8979(2) 0.6691(2) 0.00855(15) 0.0296(7) Uani 1 1 d . . .
O13 O 0.5922(3) 0.0499(2) 0.21698(14) 0.0332(8) Uani 1 1 d . . .
H13A H 0.6238 0.0064 0.2395 0.040 Uiso 1 1 calc R . .
O5 O 0.8966(2) 0.1718(2) 0.51670(16) 0.0316(7) Uani 1 1 d . . .
N9 N 0.8360(3) 0.1305(3) 0.45864(19) 0.0249(8) Uani 1 1 d . . .
O14 O 0.7429(3) -0.0393(2) 0.30910(17) 0.0353(8) Uani 1 1 d . . .
H14A H 0.7790 -0.0045 0.3470 0.042 Uiso 1 1 calc R . .
O9 O 0.8722(2) 0.5811(2) -0.08801(15) 0.0332(8) Uani 1 1 d . . .
O12 O 1.2797(3) 0.5429(2) 0.19777(19) 0.0437(9) Uani 1 1 d . . .
H12 H 1.2375 0.5086 0.1608 0.052 Uiso 1 1 calc R . .
O10 O 0.7277(2) 0.6166(2) -0.06234(17) 0.0415(9) Uani 1 1 d . . .
O11 O 0.4279(3) 0.4490(3) 0.28447(15) 0.0440(9) Uani 1 1 d . . .
H11A H 0.3842 0.4852 0.2625 0.053 Uiso 1 1 calc R . .
N10 N 0.8322(3) 0.6235(3) -0.04750(18) 0.0238(8) Uani 1 1 d . . .
O6 O 0.7317(3) 0.1232(3) 0.43889(17) 0.0423(9) Uani 1 1 d . . .
C67 C 0.5630(4) 0.1115(4) 0.2633(2) 0.0380(12) Uani 1 1 d . . .
H67A H 0.6276 0.1308 0.3063 0.057 Uiso 1 1 calc R . .
H67B H 0.4972 0.0749 0.2754 0.057 Uiso 1 1 calc R . .
H67C H 0.5441 0.1715 0.2403 0.057 Uiso 1 1 calc R . .
C65 C 0.4505(4) 0.3869(4) 0.2362(2) 0.0417(13) Uani 1 1 d . . .
H65A H 0.5197 0.4193 0.2259 0.063 Uiso 1 1 calc R . .
H65B H 0.3864 0.3747 0.1926 0.063 Uiso 1 1 calc R . .
H65C H 0.4613 0.3233 0.2564 0.063 Uiso 1 1 calc R . .
C66 C 1.2409(5) 0.6310(4) 0.2036(3) 0.0599(17) Uani 1 1 d . . .
H66A H 1.1938 0.6229 0.2352 0.090 Uiso 1 1 calc R . .
H66B H 1.1957 0.6455 0.1569 0.090 Uiso 1 1 calc R . .
H66C H 1.3062 0.6863 0.2228 0.090 Uiso 1 1 calc R . .
C68 C 0.8013(5) -0.1153(4) 0.3005(4) 0.0673(19) Uani 1 1 d . . .
H68A H 0.8619 -0.0881 0.2803 0.101 Uiso 1 1 calc R . .
H68B H 0.7478 -0.1704 0.2688 0.101 Uiso 1 1 calc R . .
H68C H 0.8346 -0.1398 0.3465 0.101 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
Br1 C4 1.892(4) . ?
Br2 C20 1.894(4) . ?
Fe1 O1 1.905(2) . ?
Fe1 O2 1.906(3) . ?
Fe1 N3 2.094(3) . ?
Fe1 N1 2.094(3) . ?
Fe1 N4 2.134(3) . ?
Fe1 N2 2.140(3) . ?
O1 C1 1.315(5) . ?
O2 C17 1.309(4) . ?
N2 C15 1.318(5) . ?
N2 C16 1.361(5) . ?
N1 C7 1.296(4) . ?
N1 C8 1.421(4) . ?
N4 C31 1.313(5) . ?
N4 C32 1.367(5) . ?
C9 C8 1.372(5) . ?
C9 C10 1.408(5) . ?
C9 H9 0.9500 . ?
N3 C23 1.307(5) . ?
N3 C24 1.423(4) . ?
C20 C21 1.371(5) . ?
C20 C19 1.381(5) . ?
C4 C5 1.377(5) . ?
C4 C3 1.381(5) . ?
C8 C16 1.413(5) . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C7 C6 1.433(5) . ?
C7 H7 0.9500 . ?
C16 C12 1.416(5) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C1 C2 1.408(5) . ?
C1 C6 1.422(5) . ?
C11 C10 1.359(5) . ?
C11 C12 1.407(5) . ?
C11 H11 0.9500 . ?
C2 C3 1.370(6) . ?
C2 H2 0.9500 . ?
C23 C22 1.429(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(5) . ?
C24 C32 1.409(5) . ?
C22 C17 1.418(5) . ?
C32 C28 1.422(5) . ?
C19 C18 1.365(5) . ?
C19 H19 0.9500 . ?
C31 C30 1.401(5) . ?
C31 H31 0.9500 . ?
C12 C13 1.401(5) . ?
C13 C14 1.350(5) . ?
C13 H13 0.9500 . ?
C28 C29 1.401(6) . ?
C28 C27 1.404(5) . ?
C18 C17 1.404(5) . ?
C18 H18 0.9500 . ?
C25 C26 1.415(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(6) . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C29 C30 1.363(5) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C15 C14 1.406(5) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
Br3 C36 1.900(4) . ?
Br4 C52 1.891(4) . ?
Fe2 O4 1.872(2) . ?
Fe2 O3 1.875(2) . ?
Fe2 N5 1.935(3) . ?
Fe2 N7 1.936(3) . ?
Fe2 N8 1.978(3) . ?
Fe2 N6 1.979(3) . ?
O4 C49 1.313(4) . ?
O3 C33 1.321(4) . ?
N7 C55 1.298(4) . ?
N7 C56 1.422(4) . ?
N5 C39 1.300(5) . ?
N5 C40 1.423(4) . ?
N6 C47 1.311(5) . ?
N6 C48 1.376(4) . ?
C53 C52 1.376(5) . ?
C53 C54 1.408(5) . ?
C53 H53 0.9500 . ?
C49 C50 1.414(5) . ?
C49 C54 1.421(5) . ?
N8 C63 1.320(5) . ?
N8 C64 1.378(4) . ?
C52 C51 1.387(5) . ?
C56 C57 1.369(5) . ?
C56 C64 1.405(5) . ?
C64 C60 1.416(5) . ?
C55 C54 1.422(5) . ?
C55 H55 0.9500 . ?
C35 C34 1.368(5) . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(5) . ?
C48 C44 1.403(5) . ?
C48 C40 1.409(5) . ?
C33 C34 1.408(5) . ?
C33 C38 1.422(5) . ?
C51 C50 1.364(5) . ?
C51 H51 0.9500 . ?
C37 C38 1.393(5) . ?
C37 H37 0.9500 . ?
C61 C62 1.363(5) . ?
C61 C60 1.386(5) . ?
C61 H61 0.9500 . ?
C38 C39 1.426(5) . ?
C40 C41 1.374(5) . ?
C47 C46 1.405(5) . ?
C47 H47 0.9500 . ?
C39 H39 0.9500 . ?
C58 C59 1.357(5) . ?
C58 C57 1.404(5) . ?
C58 H58 0.9500 . ?
C57 H57 0.9500 . ?
C63 C62 1.410(5) . ?
C63 H63 0.9500 . ?
C50 H50 0.9500 . ?
C34 H34 0.9500 . ?
C46 C45 1.365(5) . ?
C46 H46 0.9500 . ?
C60 C59 1.424(5) . ?
C42 C43 1.366(6) . ?
C42 C41 1.400(5) . ?
C42 H42 0.9500 . ?
C62 H62 0.9500 . ?
C59 H59 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44 1.412(5) . ?
C43 H43 0.9500 . ?
C45 C44 1.405(6) . ?
C45 H45 0.9500 . ?
O7 N9 1.267(4) . ?
O8 N10 1.246(4) . ?
O13 C67 1.411(5) . ?
O13 H13A 0.8400 . ?
O5 N9 1.237(4) . ?
N9 O6 1.236(4) . ?
O14 C68 1.418(5) . ?
O14 H14A 0.8400 . ?
O9 N10 1.257(4) . ?
O12 C66 1.398(5) . ?
O12 H12 0.8400 . ?
O10 N10 1.243(4) . ?
O11 C65 1.398(5) . ?
O11 H11A 0.8400 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
O1 Fe1 O2 95.70(11) . . ?
O1 Fe1 N3 100.78(11) . . ?
O2 Fe1 N3 88.99(11) . . ?
O1 Fe1 N1 88.62(11) . . ?
O2 Fe1 N1 99.17(11) . . ?
N3 Fe1 N1 166.93(12) . . ?
O1 Fe1 N4 90.88(11) . . ?
O2 Fe1 N4 165.63(12) . . ?
N3 Fe1 N4 77.21(12) . . ?
N1 Fe1 N4 93.74(12) . . ?
O1 Fe1 N2 165.79(12) . . ?
O2 Fe1 N2 88.32(11) . . ?
N3 Fe1 N2 92.90(12) . . ?
N1 Fe1 N2 77.26(11) . . ?
N4 Fe1 N2 88.39(11) . . ?
C1 O1 Fe1 133.2(2) . . ?
C17 O2 Fe1 133.1(2) . . ?
C15 N2 C16 118.5(3) . . ?
C15 N2 Fe1 126.7(3) . . ?
C16 N2 Fe1 114.5(2) . . ?
C7 N1 C8 119.6(3) . . ?
C7 N1 Fe1 125.0(2) . . ?
C8 N1 Fe1 115.4(2) . . ?
C31 N4 C32 119.0(3) . . ?
C31 N4 Fe1 126.4(3) . . ?
C32 N4 Fe1 114.6(3) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C23 N3 C24 119.4(3) . . ?
C23 N3 Fe1 124.8(2) . . ?
C24 N3 Fe1 115.8(2) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 Br2 119.3(3) . . ?
C19 C20 Br2 120.8(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 Br1 120.2(3) . . ?
C3 C4 Br1 119.7(3) . . ?
C9 C8 C16 119.1(3) . . ?
C9 C8 N1 126.1(3) . . ?
C16 C8 N1 114.7(3) . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N1 C7 C6 126.7(3) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N2 C16 C8 117.8(3) . . ?
N2 C16 C12 121.9(3) . . ?
C8 C16 C12 120.3(3) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O1 C1 C2 119.7(3) . . ?
O1 C1 C6 122.7(3) . . ?
C2 C1 C6 117.5(4) . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N3 C23 C22 125.8(3) . . ?
N3 C23 H23 117.1 . . ?
C22 C23 H23 117.1 . . ?
C25 C24 C32 119.5(3) . . ?
C25 C24 N3 126.2(4) . . ?
C32 C24 N3 114.2(3) . . ?
C21 C22 C17 119.9(3) . . ?
C21 C22 C23 116.1(3) . . ?
C17 C22 C23 124.1(4) . . ?
N4 C32 C24 118.1(3) . . ?
N4 C32 C28 121.4(4) . . ?
C24 C32 C28 120.5(3) . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N4 C31 C30 123.3(4) . . ?
N4 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C13 C12 C11 123.9(3) . . ?
C13 C12 C16 117.2(4) . . ?
C11 C12 C16 118.9(4) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C29 C28 C27 124.6(4) . . ?
C29 C28 C32 117.0(4) . . ?
C27 C28 C32 118.3(4) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
O2 C17 C18 119.7(3) . . ?
O2 C17 C22 122.7(3) . . ?
C18 C17 C22 117.5(4) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 116.7(3) . . ?
C1 C6 C7 123.1(4) . . ?
N2 C15 C14 123.1(4) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C29 C30 C31 118.5(4) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
O4 Fe2 O3 94.08(11) . . ?
O4 Fe2 N5 87.87(11) . . ?
O3 Fe2 N5 94.60(12) . . ?
O4 Fe2 N7 94.57(12) . . ?
O3 Fe2 N7 87.70(11) . . ?
N5 Fe2 N7 176.53(13) . . ?
O4 Fe2 N8 176.47(13) . . ?
O3 Fe2 N8 88.39(11) . . ?
N5 Fe2 N8 94.46(12) . . ?
N7 Fe2 N8 83.00(12) . . ?
O4 Fe2 N6 88.88(11) . . ?
O3 Fe2 N6 176.15(12) . . ?
N5 Fe2 N6 83.02(13) . . ?
N7 Fe2 N6 94.54(13) . . ?
N8 Fe2 N6 88.77(12) . . ?
C49 O4 Fe2 126.7(2) . . ?
C33 O3 Fe2 126.6(2) . . ?
C55 N7 C56 120.2(3) . . ?
C55 N7 Fe2 125.8(2) . . ?
C56 N7 Fe2 114.0(2) . . ?
C39 N5 C40 120.0(3) . . ?
C39 N5 Fe2 125.7(2) . . ?
C40 N5 Fe2 114.3(3) . . ?
C47 N6 C48 119.4(3) . . ?
C47 N6 Fe2 128.0(3) . . ?
C48 N6 Fe2 112.5(3) . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
O4 C49 C50 118.3(3) . . ?
O4 C49 C54 124.6(3) . . ?
C50 C49 C54 117.0(3) . . ?
C63 N8 C64 118.7(3) . . ?
C63 N8 Fe2 128.6(3) . . ?
C64 N8 Fe2 112.6(2) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 Br4 119.5(3) . . ?
C51 C52 Br4 120.5(3) . . ?
C57 C56 C64 119.3(3) . . ?
C57 C56 N7 127.2(3) . . ?
C64 C56 N7 113.4(3) . . ?
N8 C64 C56 116.8(3) . . ?
N8 C64 C60 121.6(3) . . ?
C56 C64 C60 121.5(3) . . ?
N7 C55 C54 124.4(3) . . ?
N7 C55 H55 117.8 . . ?
C54 C55 H55 117.8 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 Br3 119.9(3) . . ?
C35 C36 Br3 120.0(3) . . ?
N6 C48 C44 121.7(4) . . ?
N6 C48 C40 117.1(3) . . ?
C44 C48 C40 121.2(3) . . ?
O3 C33 C34 117.5(3) . . ?
O3 C33 C38 125.1(3) . . ?
C34 C33 C38 117.4(4) . . ?
C50 C51 C52 121.0(3) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C62 C61 C60 120.5(3) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 C39 116.9(3) . . ?
C33 C38 C39 123.0(4) . . ?
C41 C40 C48 119.4(3) . . ?
C41 C40 N5 127.6(4) . . ?
C48 C40 N5 113.1(3) . . ?
N6 C47 C46 121.9(4) . . ?
N6 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 C55 115.9(3) . . ?
C49 C54 C55 123.7(3) . . ?
N5 C39 C38 124.9(3) . . ?
N5 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
C59 C58 C57 121.9(4) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
N8 C63 C62 122.2(4) . . ?
N8 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C51 C50 C49 121.5(4) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C61 C60 C64 117.7(3) . . ?
C61 C60 C59 125.2(3) . . ?
C64 C60 C59 117.2(3) . . ?
C43 C42 C41 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C61 C62 C63 119.3(4) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C40 C41 C42 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C42 C43 C44 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C48 C44 C45 117.5(4) . . ?
C48 C44 C43 118.1(4) . . ?
C45 C44 C43 124.5(4) . . ?
C67 O13 H13A 109.5 . . ?
O6 N9 O5 122.0(4) . . ?
O6 N9 O7 119.1(4) . . ?
O5 N9 O7 118.9(3) . . ?
C68 O14 H14A 109.5 . . ?
C66 O12 H12 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O10 N10 O8 120.7(4) . . ?
O10 N10 O9 119.9(4) . . ?
O8 N10 O9 119.3(3) . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.088
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 1029072'
#######################################################################
#
#                 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_wp87175

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.5838(6)
_cell_length_b                   13.7010(7)
_cell_length_c                   19.9499(9)
_cell_angle_alpha                90.858(2)
_cell_angle_beta                 107.360(2)
_cell_angle_gamma                100.806(2)
_cell_volume                     3215.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    3982
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.68

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      175(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26994
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         27.61
_reflns_number_total             14749
_reflns_number_gt                9096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0441P)²+0.0000P] 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         14749
_refine_ls_number_parameters     891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.004
_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
Br1 Br 0.92123(4) 0.64124(4) 0.19195(2) 0.03367(13) Uani 1 1 d . . .
Br2 Br 0.43901(4) 0.14899(4) 0.63612(2) 0.03624(13) Uani 1 1 d . . .
Fe1 Fe 0.79115(4) 0.58822(4) 0.53365(3) 0.01641(13) Uani 1 1 d . . .
O1 O 0.7296(2) 0.5779(2) 0.43357(12) 0.0229(6) Uani 1 1 d . . .
O2 O 0.7705(2) 0.4483(2) 0.54354(13) 0.0216(6) Uani 1 1 d . . .
N2 N 0.8997(3) 0.6104(2) 0.64050(14) 0.0172(7) Uani 1 1 d . . .
N1 N 0.9544(3) 0.6139(2) 0.52205(14) 0.0149(7) Uani 1 1 d . . .
N4 N 0.7847(3) 0.7425(2) 0.53817(14) 0.0163(7) Uani 1 1 d . . .
C9 C 1.1585(3) 0.6384(3) 0.59131(19) 0.0206(9) Uani 1 1 d . . .
H9 H 1.1816 0.6408 0.5501 0.025 Uiso 1 1 calc R . .
N3 N 0.6448(3) 0.5893(2) 0.56374(14) 0.0179(7) Uani 1 1 d . . .
C20 C 0.5432(3) 0.2434(3) 0.60744(19) 0.0243(10) Uani 1 1 d . . .
C4 C 0.8641(4) 0.6269(3) 0.26974(19) 0.0238(10) Uani 1 1 d . . .
C8 C 1.0455(3) 0.6261(3) 0.58510(18) 0.0168(8) Uani 1 1 d . . .
C21 C 0.5279(3) 0.3401(3) 0.60199(18) 0.0234(10) Uani 1 1 d . . .
H21 H 0.4650 0.3583 0.6125 0.028 Uiso 1 1 calc R . .
C7 C 0.9753(3) 0.6214(3) 0.46192(18) 0.0184(9) Uani 1 1 d . . .
H7 H 1.0527 0.6312 0.4634 0.022 Uiso 1 1 calc R . .
C16 C 1.0129(3) 0.6223(3) 0.64786(18) 0.0173(9) Uani 1 1 d . . .
C5 C 0.9358(3) 0.6302(3) 0.33611(18) 0.0223(9) Uani 1 1 d . . .
H5 H 1.0155 0.6419 0.3436 0.027 Uiso 1 1 calc R . .
C1 C 0.7747(3) 0.5968(3) 0.38225(19) 0.0218(9) Uani 1 1 d . . .
C11 C 1.2113(4) 0.6421(3) 0.7178(2) 0.0273(10) Uani 1 1 d . . .
H11 H 1.2682 0.6463 0.7622 0.033 Uiso 1 1 calc R . .
C2 C 0.7032(3) 0.5938(3) 0.31304(19) 0.0252(10) Uani 1 1 d . . .
H2 H 0.6231 0.5816 0.3041 0.030 Uiso 1 1 calc R . .
C23 C 0.5819(3) 0.5110(3) 0.57768(18) 0.0184(9) Uani 1 1 d . . .
H23 H 0.5141 0.5199 0.5866 0.022 Uiso 1 1 calc R . .
C24 C 0.6159(3) 0.6835(3) 0.56813(17) 0.0174(9) Uani 1 1 d . . .
C22 C 0.6046(3) 0.4125(3) 0.58094(18) 0.0194(9) Uani 1 1 d . . .
C32 C 0.6931(3) 0.7644(3) 0.55482(17) 0.0174(9) Uani 1 1 d . . .
C19 C 0.6346(3) 0.2174(3) 0.59226(19) 0.0259(10) Uani 1 1 d . . .
H19 H 0.6449 0.1505 0.5959 0.031 Uiso 1 1 calc R . .
C31 C 0.8573(3) 0.8158(3) 0.52474(18) 0.0226(9) Uani 1 1 d . . .
H31 H 0.9195 0.8002 0.5121 0.027 Uiso 1 1 calc R . .
C12 C 1.0961(3) 0.6300(3) 0.71440(18) 0.0216(9) Uani 1 1 d . . .
C13 C 1.0572(4) 0.6233(3) 0.77342(19) 0.0248(10) Uani 1 1 d . . .
H13 H 1.1100 0.6266 0.8192 0.030 Uiso 1 1 calc R . .
C28 C 0.6755(3) 0.8627(3) 0.55754(18) 0.0211(9) Uani 1 1 d . . .
C18 C 0.7114(3) 0.2862(3) 0.5719(2) 0.0246(10) Uani 1 1 d . . .
H18 H 0.7741 0.2664 0.5623 0.030 Uiso 1 1 calc R . .
C25 C 0.5232(3) 0.7031(3) 0.58448(19) 0.0247(10) Uani 1 1 d . . .
H25 H 0.4710 0.6500 0.5944 0.030 Uiso 1 1 calc R . .
C17 C 0.6981(3) 0.3848(3) 0.56533(18) 0.0192(9) Uani 1 1 d . . .
C26 C 0.5045(4) 0.8006(3) 0.5868(2) 0.0301(11) Uani 1 1 d . . .
H26 H 0.4389 0.8125 0.5972 0.036 Uiso 1 1 calc R . .
C3 C 0.7473(4) 0.6083(3) 0.25797(19) 0.0275(10) Uani 1 1 d . . .
H3 H 0.6975 0.6056 0.2113 0.033 Uiso 1 1 calc R . .
C29 C 0.7566(3) 0.9386(3) 0.54366(19) 0.0238(10) Uani 1 1 d . . .
H29 H 0.7478 1.0059 0.5452 0.029 Uiso 1 1 calc R . .
C10 C 1.2410(3) 0.6477(3) 0.65772(19) 0.0267(10) Uani 1 1 d . . .
H10 H 1.3191 0.6582 0.6606 0.032 Uiso 1 1 calc R . .
C6 C 0.8935(3) 0.6164(3) 0.39444(18) 0.0193(9) Uani 1 1 d . . .
C15 C 0.8678(3) 0.6052(3) 0.69794(19) 0.0236(10) Uani 1 1 d . . .
H15 H 0.7891 0.5964 0.6930 0.028 Uiso 1 1 calc R . .
C30 C 0.8478(3) 0.9159(3) 0.5281(2) 0.0265(10) Uani 1 1 d . . .
H30 H 0.9038 0.9668 0.5197 0.032 Uiso 1 1 calc R . .
C27 C 0.5788(4) 0.8783(3) 0.57433(19) 0.0273(10) Uani 1 1 d . . .
H27 H 0.5653 0.9439 0.5770 0.033 Uiso 1 1 calc R . .
C14 C 0.9449(4) 0.6122(3) 0.76569(19) 0.0272(10) Uani 1 1 d . . .
H14 H 0.9188 0.6092 0.8058 0.033 Uiso 1 1 calc R . .
Br3 Br 0.46580(4) -0.36564(4) 0.12109(2) 0.03482(13) Uani 1 1 d . . .
Br4 Br 0.87935(4) 0.11230(4) -0.30418(2) 0.03432(13) Uani 1 1 d . . .
Fe2 Fe 0.79722(4) 0.09840(4) 0.04590(3) 0.01552(13) Uani 1 1 d . . .
O4 O 0.7140(2) 0.0841(2) -0.04998(12) 0.0204(6) Uani 1 1 d . . .
O3 O 0.7989(2) -0.0377(2) 0.05173(12) 0.0198(6) Uani 1 1 d . . .
N7 N 0.9437(3) 0.1154(2) 0.02955(14) 0.0158(7) Uani 1 1 d . . .
N5 N 0.6545(3) 0.0884(2) 0.06671(14) 0.0167(7) Uani 1 1 d . . .
N6 N 0.7938(3) 0.2420(2) 0.04643(14) 0.0172(7) Uani 1 1 d . . .
C53 C 0.9078(3) 0.1109(3) -0.15833(18) 0.0202(9) Uani 1 1 d . . .
H53 H 0.9863 0.1191 -0.1541 0.024 Uiso 1 1 calc R . .
C49 C 0.7554(3) 0.0915(3) -0.10355(18) 0.0180(9) Uani 1 1 d . . .
N8 N 0.8918(3) 0.1209(2) 0.14570(14) 0.0167(7) Uani 1 1 d . . .
C52 C 0.8300(3) 0.1046(3) -0.22284(18) 0.0226(9) Uani 1 1 d . . .
C56 C 1.0377(3) 0.1291(3) 0.09177(18) 0.0156(8) Uani 1 1 d . . .
C64 C 1.0060(3) 0.1309(3) 0.15395(18) 0.0173(9) Uani 1 1 d . . .
C55 C 0.9595(3) 0.1134(3) -0.03180(18) 0.0175(9) Uani 1 1 d . . .
H55 H 1.0351 0.1177 -0.0330 0.021 Uiso 1 1 calc R . .
C35 C 0.6630(3) -0.2800(3) 0.08285(19) 0.0241(10) Uani 1 1 d . . .
H35 H 0.6767 -0.3459 0.0837 0.029 Uiso 1 1 calc R . .
C36 C 0.5666(3) -0.2610(3) 0.09688(19) 0.0227(9) Uani 1 1 d . . .
C48 C 0.6992(3) 0.2618(3) 0.06004(17) 0.0186(9) Uani 1 1 d . . .
C33 C 0.7213(3) -0.1066(3) 0.06533(17) 0.0172(9) Uani 1 1 d . . .
C51 C 0.7149(4) 0.0908(3) -0.23025(19) 0.0256(10) Uani 1 1 d . . .
H51 H 0.6611 0.0859 -0.2758 0.031 Uiso 1 1 calc R . .
C37 C 0.5448(3) -0.1679(3) 0.09369(18) 0.0212(9) Uani 1 1 d . . .
H37 H 0.4784 -0.1555 0.1027 0.025 Uiso 1 1 calc R . .
C61 C 1.0485(4) 0.1424(3) 0.27955(19) 0.0256(10) Uani 1 1 d . . .
H61 H 1.1008 0.1489 0.3257 0.031 Uiso 1 1 calc R . .
C38 C 0.6204(3) -0.0888(3) 0.07700(17) 0.0179(9) Uani 1 1 d . . .
C40 C 0.6224(3) 0.1810(3) 0.07161(18) 0.0182(9) Uani 1 1 d . . .
C47 C 0.8673(3) 0.3157(3) 0.03396(18) 0.0211(9) Uani 1 1 d . . .
H47 H 0.9323 0.3012 0.0241 0.025 Uiso 1 1 calc R . .
C54 C 0.8724(3) 0.1052(3) -0.09710(17) 0.0166(9) Uani 1 1 d . . .
C39 C 0.5913(3) 0.0062(3) 0.07606(17) 0.0179(9) Uani 1 1 d . . .
H39 H 0.5206 0.0102 0.0827 0.022 Uiso 1 1 calc R . .
C58 C 1.2322(3) 0.1532(3) 0.16371(19) 0.0263(10) Uani 1 1 d . . .
H58 H 1.3102 0.1614 0.1666 0.032 Uiso 1 1 calc R . .
C57 C 1.1503(3) 0.1405(3) 0.09730(19) 0.0242(10) Uani 1 1 d . . .
H57 H 1.1731 0.1397 0.0560 0.029 Uiso 1 1 calc R . .
C63 C 0.8591(3) 0.1219(3) 0.20276(18) 0.0222(9) Uani 1 1 d . . .
H63 H 0.7804 0.1150 0.1974 0.027 Uiso 1 1 calc R . .
C50 C 0.6792(3) 0.0844(3) -0.17204(19) 0.0255(10) Uani 1 1 d . . .
H50 H 0.6000 0.0748 -0.1780 0.031 Uiso 1 1 calc R . .
C34 C 0.7378(3) -0.2047(3) 0.06784(19) 0.0240(10) Uani 1 1 d . . .
H34 H 0.8033 -0.2194 0.0588 0.029 Uiso 1 1 calc R . .
C46 C 0.8534(4) 0.4138(3) 0.03470(19) 0.0252(10) Uani 1 1 d . . .
H46 H 0.9089 0.4650 0.0260 0.030 Uiso 1 1 calc R . .
C60 C 1.0884(3) 0.1431(3) 0.22078(18) 0.0207(9) Uani 1 1 d . . .
C42 C 0.5054(4) 0.2948(3) 0.08679(19) 0.0297(11) Uani 1 1 d . . .
H42 H 0.4382 0.3054 0.0957 0.036 Uiso 1 1 calc R . .
C62 C 0.9360(3) 0.1326(3) 0.27091(19) 0.0249(10) Uani 1 1 d . . .
H62 H 0.9095 0.1329 0.3108 0.030 Uiso 1 1 calc R . .
C59 C 1.2035(4) 0.1540(3) 0.2243(2) 0.0281(10) Uani 1 1 d . . .
H59 H 1.2608 0.1620 0.2687 0.034 Uiso 1 1 calc R . .
C41 C 0.5262(3) 0.1979(3) 0.08547(18) 0.0243(10) Uani 1 1 d . . .
H41 H 0.4739 0.1438 0.0942 0.029 Uiso 1 1 calc R . .
C43 C 0.5802(4) 0.3746(3) 0.07542(19) 0.0265(10) Uani 1 1 d . . .
H43 H 0.5648 0.4397 0.0770 0.032 Uiso 1 1 calc R . .
C45 C 0.7598(4) 0.4368(3) 0.04803(19) 0.0260(10) Uani 1 1 d . . .
H45 H 0.7495 0.5038 0.0481 0.031 Uiso 1 1 calc R . .
C44 C 0.6797(3) 0.3604(3) 0.06147(19) 0.0239(10) Uani 1 1 d . . .
O7 O 0.8826(3) 0.0930(2) 0.41916(14) 0.0386(8) Uani 1 1 d . . .
O8 O 0.8985(3) 0.6689(2) 0.00883(15) 0.0362(8) Uani 1 1 d . . .
O13 O 0.5922(3) 0.0489(3) 0.21742(14) 0.0435(9) Uani 1 1 d . . .
H13A H 0.6295 0.0091 0.2406 0.052 Uiso 1 1 calc R . .
O5 O 0.8968(3) 0.1713(2) 0.51718(15) 0.0385(8) Uani 1 1 d . . .
N9 N 0.8365(3) 0.1308(3) 0.45858(19) 0.0279(9) Uani 1 1 d . . .
O14 O 0.7434(3) -0.0397(2) 0.30946(16) 0.0422(8) Uani 1 1 d . . .
H14A H 0.7831 0.0003 0.3440 0.051 Uiso 1 1 calc R . .
O9 O 0.8726(3) 0.5823(3) -0.08752(15) 0.0416(9) Uani 1 1 d . . .
O12 O 1.2790(3) 0.5425(3) 0.19697(18) 0.0506(9) Uani 1 1 d . . .
H12 H 1.2375 0.5079 0.1601 0.061 Uiso 1 1 calc R . .
O10 O 0.7282(3) 0.6167(3) -0.06192(17) 0.0496(10) Uani 1 1 d . . .
O11 O 0.4281(3) 0.4497(3) 0.28399(14) 0.0520(10) Uani 1 1 d . . .
H11A H 0.3802 0.4827 0.2625 0.062 Uiso 1 1 calc R . .
N10 N 0.8324(3) 0.6235(3) -0.04691(18) 0.0293(9) Uani 1 1 d . . .
O6 O 0.7320(3) 0.1233(3) 0.43910(18) 0.0498(9) Uani 1 1 d . . .
C67 C 0.5631(4) 0.1105(4) 0.2635(2) 0.0457(13) Uani 1 1 d . . .
H67A H 0.6283 0.1313 0.3059 0.069 Uiso 1 1 calc R . .
H67B H 0.4986 0.0736 0.2767 0.069 Uiso 1 1 calc R . .
H67C H 0.5421 0.1695 0.2400 0.069 Uiso 1 1 calc R . .
C65 C 0.4488(4) 0.3869(4) 0.2356(2) 0.0495(14) Uani 1 1 d . . .
H65A H 0.5161 0.4193 0.2233 0.074 Uiso 1 1 calc R . .
H65B H 0.3829 0.3730 0.1930 0.074 Uiso 1 1 calc R . .
H65C H 0.4619 0.3242 0.2565 0.074 Uiso 1 1 calc R . .
C66 C 1.2395(5) 0.6302(5) 0.2020(3) 0.0682(18) Uani 1 1 d . . .
H66A H 1.1854 0.6200 0.2291 0.102 Uiso 1 1 calc R . .
H66B H 1.2018 0.6482 0.1547 0.102 Uiso 1 1 calc R . .
H66C H 1.3038 0.6841 0.2259 0.102 Uiso 1 1 calc R . .
C68 C 0.8029(5) -0.1151(4) 0.3018(3) 0.076(2) Uani 1 1 d . . .
H68A H 0.8646 -0.0875 0.2827 0.114 Uiso 1 1 calc R . .
H68B H 0.7506 -0.1700 0.2696 0.114 Uiso 1 1 calc R . .
H68C H 0.8348 -0.1399 0.3478 0.114 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
Br1 C4 1.893(3) . ?
Br2 C20 1.885(4) . ?
Fe1 O1 1.906(2) . ?
Fe1 O2 1.907(3) . ?
Fe1 N1 2.101(3) . ?
Fe1 N3 2.103(3) . ?
Fe1 N4 2.132(3) . ?
Fe1 N2 2.142(3) . ?
O1 C1 1.318(4) . ?
O2 C17 1.314(4) . ?
N2 C15 1.321(4) . ?
N2 C16 1.365(5) . ?
N1 C7 1.304(4) . ?
N1 C8 1.409(4) . ?
N4 C31 1.313(5) . ?
N4 C32 1.373(4) . ?
C9 C8 1.367(5) . ?
C9 C10 1.405(5) . ?
C9 H9 0.9500 . ?
N3 C23 1.295(5) . ?
N3 C24 1.413(5) . ?
C20 C21 1.376(6) . ?
C20 C19 1.378(5) . ?
C4 C5 1.356(5) . ?
C4 C3 1.391(6) . ?
C8 C16 1.428(5) . ?
C21 C22 1.410(5) . ?
C21 H21 0.9500 . ?
C7 C6 1.421(5) . ?
C7 H7 0.9500 . ?
C16 C12 1.412(5) . ?
C5 C6 1.419(5) . ?
C5 H5 0.9500 . ?
C1 C2 1.400(5) . ?
C1 C6 1.413(5) . ?
C11 C10 1.358(5) . ?
C11 C12 1.409(5) . ?
C11 H11 0.9500 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C23 C22 1.429(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(5) . ?
C24 C32 1.414(5) . ?
C22 C17 1.417(5) . ?
C32 C28 1.409(5) . ?
C19 C18 1.374(6) . ?
C19 H19 0.9500 . ?
C31 C30 1.400(5) . ?
C31 H31 0.9500 . ?
C12 C13 1.402(5) . ?
C13 C14 1.353(6) . ?
C13 H13 0.9500 . ?
C28 C27 1.405(5) . ?
C28 C29 1.407(6) . ?
C18 C17 1.395(5) . ?
C18 H18 0.9500 . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(6) . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C29 C30 1.361(5) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C15 C14 1.399(5) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
Br3 C36 1.898(4) . ?
Br4 C52 1.900(3) . ?
Fe2 O4 1.874(2) . ?
Fe2 O3 1.874(3) . ?
Fe2 N7 1.939(3) . ?
Fe2 N5 1.942(3) . ?
Fe2 N8 1.976(3) . ?
Fe2 N6 1.976(3) . ?
O4 C49 1.319(4) . ?
O3 C33 1.319(4) . ?
N7 C55 1.298(4) . ?
N7 C56 1.417(4) . ?
N5 C39 1.302(5) . ?
N5 C40 1.413(5) . ?
N6 C47 1.315(5) . ?
N6 C48 1.371(5) . ?
C53 C52 1.355(5) . ?
C53 C54 1.418(5) . ?
C53 H53 0.9500 . ?
C49 C50 1.405(5) . ?
C49 C54 1.416(5) . ?
N8 C63 1.322(4) . ?
N8 C64 1.376(5) . ?
C52 C51 1.387(5) . ?
C56 C57 1.367(5) . ?
C56 C64 1.413(5) . ?
C64 C60 1.408(5) . ?
C55 C54 1.417(5) . ?
C55 H55 0.9500 . ?
C35 C34 1.361(5) . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.352(5) . ?
C48 C40 1.397(5) . ?
C48 C44 1.419(5) . ?
C33 C34 1.397(5) . ?
C33 C38 1.421(5) . ?
C51 C50 1.363(5) . ?
C51 H51 0.9500 . ?
C37 C38 1.415(5) . ?
C37 H37 0.9500 . ?
C61 C62 1.354(5) . ?
C61 C60 1.406(5) . ?
C61 H61 0.9500 . ?
C38 C39 1.416(5) . ?
C40 C41 1.378(5) . ?
C47 C46 1.388(5) . ?
C47 H47 0.9500 . ?
C39 H39 0.9500 . ?
C58 C59 1.362(5) . ?
C58 C57 1.400(5) . ?
C58 H58 0.9500 . ?
C57 H57 0.9500 . ?
C63 C62 1.401(5) . ?
C63 H63 0.9500 . ?
C50 H50 0.9500 . ?
C34 H34 0.9500 . ?
C46 C45 1.372(5) . ?
C46 H46 0.9500 . ?
C60 C59 1.408(5) . ?
C42 C43 1.371(6) . ?
C42 C41 1.402(6) . ?
C42 H42 0.9500 . ?
C62 H62 0.9500 . ?
C59 H59 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44 1.407(5) . ?
C43 H43 0.9500 . ?
C45 C44 1.399(6) . ?
C45 H45 0.9500 . ?
O7 N9 1.263(4) . ?
O8 N10 1.245(4) . ?
O13 C67 1.409(5) . ?
O13 H13A 0.8400 . ?
O5 N9 1.243(4) . ?
N9 O6 1.238(4) . ?
O14 C68 1.415(5) . ?
O14 H14A 0.8400 . ?
O9 N10 1.253(4) . ?
O12 C66 1.397(6) . ?
O12 H12 0.8400 . ?
O10 N10 1.239(4) . ?
O11 C65 1.396(5) . ?
O11 H11A 0.8400 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
O1 Fe1 O2 95.87(12) . . ?
O1 Fe1 N1 88.47(11) . . ?
O2 Fe1 N1 99.27(11) . . ?
O1 Fe1 N3 101.19(11) . . ?
O2 Fe1 N3 88.88(12) . . ?
N1 Fe1 N3 166.72(12) . . ?
O1 Fe1 N4 91.08(11) . . ?
O2 Fe1 N4 165.23(11) . . ?
N1 Fe1 N4 93.92(12) . . ?
N3 Fe1 N4 76.97(12) . . ?
O1 Fe1 N2 165.65(11) . . ?
O2 Fe1 N2 88.11(11) . . ?
N1 Fe1 N2 77.27(11) . . ?
N3 Fe1 N2 92.65(11) . . ?
N4 Fe1 N2 88.33(12) . . ?
C1 O1 Fe1 133.4(3) . . ?
C17 O2 Fe1 133.4(2) . . ?
C15 N2 C16 118.3(3) . . ?
C15 N2 Fe1 126.9(3) . . ?
C16 N2 Fe1 114.5(2) . . ?
C7 N1 C8 119.6(3) . . ?
C7 N1 Fe1 124.6(3) . . ?
C8 N1 Fe1 115.7(2) . . ?
C31 N4 C32 118.6(3) . . ?
C31 N4 Fe1 126.2(3) . . ?
C32 N4 Fe1 115.2(3) . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C23 N3 C24 119.7(3) . . ?
C23 N3 Fe1 124.5(3) . . ?
C24 N3 Fe1 115.7(2) . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 Br2 119.2(3) . . ?
C19 C20 Br2 121.3(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 Br1 120.6(3) . . ?
C3 C4 Br1 119.3(3) . . ?
C9 C8 N1 126.8(3) . . ?
C9 C8 C16 118.4(3) . . ?
N1 C8 C16 114.7(3) . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N1 C7 C6 126.3(4) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N2 C16 C12 122.3(3) . . ?
N2 C16 C8 117.5(3) . . ?
C12 C16 C8 120.2(3) . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O1 C1 C2 119.3(4) . . ?
O1 C1 C6 122.0(3) . . ?
C2 C1 C6 118.7(3) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N3 C23 C22 126.3(4) . . ?
N3 C23 H23 116.9 . . ?
C22 C23 H23 116.9 . . ?
C25 C24 N3 126.7(4) . . ?
C25 C24 C32 118.3(4) . . ?
N3 C24 C32 115.0(3) . . ?
C21 C22 C17 119.4(4) . . ?
C21 C22 C23 116.3(3) . . ?
C17 C22 C23 124.4(4) . . ?
N4 C32 C28 121.6(4) . . ?
N4 C32 C24 117.1(3) . . ?
C28 C32 C24 121.3(3) . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
N4 C31 C30 123.5(4) . . ?
N4 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C13 C12 C11 124.1(4) . . ?
C13 C12 C16 116.9(4) . . ?
C11 C12 C16 119.1(3) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C27 C28 C32 117.9(4) . . ?
C27 C28 C29 124.6(4) . . ?
C32 C28 C29 117.5(4) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O2 C17 C18 119.5(3) . . ?
O2 C17 C22 122.1(4) . . ?
C18 C17 C22 118.4(4) . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C1 C6 C7 124.3(3) . . ?
C1 C6 C5 118.9(3) . . ?
C7 C6 C5 116.8(4) . . ?
N2 C15 C14 122.8(4) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C29 C30 C31 118.7(4) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
O4 Fe2 O3 94.10(11) . . ?
O4 Fe2 N7 94.48(11) . . ?
O3 Fe2 N7 87.78(12) . . ?
O4 Fe2 N5 88.05(11) . . ?
O3 Fe2 N5 94.58(12) . . ?
N7 Fe2 N5 176.41(13) . . ?
O4 Fe2 N8 176.26(13) . . ?
O3 Fe2 N8 88.49(12) . . ?
N7 Fe2 N8 82.90(12) . . ?
N5 Fe2 N8 94.45(12) . . ?
O4 Fe2 N6 89.06(12) . . ?
O3 Fe2 N6 175.92(11) . . ?
N7 Fe2 N6 94.55(13) . . ?
N5 Fe2 N6 82.94(13) . . ?
N8 Fe2 N6 88.48(12) . . ?
C49 O4 Fe2 126.8(2) . . ?
C33 O3 Fe2 126.7(2) . . ?
C55 N7 C56 120.3(3) . . ?
C55 N7 Fe2 125.4(3) . . ?
C56 N7 Fe2 114.3(2) . . ?
C39 N5 C40 120.9(3) . . ?
C39 N5 Fe2 125.4(3) . . ?
C40 N5 Fe2 113.7(3) . . ?
C47 N6 C48 119.3(4) . . ?
C47 N6 Fe2 128.3(3) . . ?
C48 N6 Fe2 112.3(3) . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
O4 C49 C50 118.5(3) . . ?
O4 C49 C54 124.4(3) . . ?
C50 C49 C54 117.0(3) . . ?
C63 N8 C64 118.4(3) . . ?
C63 N8 Fe2 128.8(3) . . ?
C64 N8 Fe2 112.7(2) . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 Br4 119.4(3) . . ?
C51 C52 Br4 119.7(3) . . ?
C57 C56 C64 118.9(3) . . ?
C57 C56 N7 127.9(3) . . ?
C64 C56 N7 113.2(3) . . ?
N8 C64 C56 116.8(3) . . ?
N8 C64 C60 122.3(3) . . ?
C56 C64 C60 120.9(3) . . ?
N7 C55 C54 124.9(3) . . ?
N7 C55 H55 117.5 . . ?
C54 C55 H55 117.5 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 Br3 119.9(3) . . ?
C35 C36 Br3 120.0(3) . . ?
N6 C48 C40 117.3(4) . . ?
N6 C48 C44 121.1(4) . . ?
C40 C48 C44 121.6(4) . . ?
O3 C33 C34 118.4(3) . . ?
O3 C33 C38 124.7(4) . . ?
C34 C33 C38 117.0(4) . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C39 C38 C37 116.3(3) . . ?
C39 C38 C33 123.8(4) . . ?
C37 C38 C33 119.9(4) . . ?
C41 C40 C48 119.0(4) . . ?
C41 C40 N5 127.3(4) . . ?
C48 C40 N5 113.7(3) . . ?
N6 C47 C46 122.4(4) . . ?
N6 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C49 C54 C55 123.7(3) . . ?
C49 C54 C53 119.9(3) . . ?
C55 C54 C53 116.4(3) . . ?
N5 C39 C38 124.8(4) . . ?
N5 C39 H39 117.6 . . ?
C38 C39 H39 117.6 . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C56 C57 C58 120.1(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
N8 C63 C62 122.5(4) . . ?
N8 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C51 C50 C49 122.2(4) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C35 C34 C33 122.1(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C61 C60 C59 124.7(4) . . ?
C61 C60 C64 116.8(4) . . ?
C59 C60 C64 118.5(3) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C61 C62 C63 119.5(3) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C58 C59 C60 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C44 C43 124.4(4) . . ?
C45 C44 C48 117.9(4) . . ?
C43 C44 C48 117.7(4) . . ?
C67 O13 H13A 109.5 . . ?
O6 N9 O5 121.6(4) . . ?
O6 N9 O7 119.3(4) . . ?
O5 N9 O7 119.1(3) . . ?
C68 O14 H14A 109.5 . . ?
C66 O12 H12 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O10 N10 O8 121.3(4) . . ?
O10 N10 O9 119.9(4) . . ?
O8 N10 O9 118.8(4) . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 1029073'
#######################################################################
#
#                 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_wp87220

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.6135(11)
_cell_length_b                   13.7534(13)
_cell_length_c                   19.9632(15)
_cell_angle_alpha                90.999(4)
_cell_angle_beta                 107.339(4)
_cell_angle_gamma                100.541(4)
_cell_volume                     3240.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    3365
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.65

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26902
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         27.58
_reflns_number_total             14822
_reflns_number_gt                8075
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0448P)²+0.0000P] 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         14822
_refine_ls_number_parameters     891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.91871(4) 0.63930(4) 0.19225(2) 0.04435(16) Uani 1 1 d . . .
Br2 Br 0.44172(4) 0.15090(4) 0.63576(3) 0.04721(16) Uani 1 1 d . . .
Fe1 Fe 0.79126(5) 0.58842(4) 0.53412(3) 0.02181(15) Uani 1 1 d . . .
O1 O 0.7294(2) 0.5781(2) 0.43423(13) 0.0294(7) Uani 1 1 d . . .
O2 O 0.7713(2) 0.4490(2) 0.54429(13) 0.0277(7) Uani 1 1 d . . .
N2 N 0.9006(3) 0.6113(2) 0.64093(15) 0.0234(8) Uani 1 1 d . . .
N1 N 0.9536(3) 0.6141(2) 0.52230(15) 0.0199(8) Uani 1 1 d . . .
N4 N 0.7841(3) 0.7424(3) 0.53859(16) 0.0232(8) Uani 1 1 d . . .
C9 C 1.1569(4) 0.6382(3) 0.5910(2) 0.0280(11) Uani 1 1 d . . .
H9 H 1.1789 0.6409 0.5499 0.034 Uiso 1 1 calc R . .
N3 N 0.6454(3) 0.5896(3) 0.56400(15) 0.0205(8) Uani 1 1 d . . .
C20 C 0.5447(4) 0.2455(4) 0.6072(2) 0.0311(11) Uani 1 1 d . . .
C4 C 0.8619(4) 0.6251(3) 0.2703(2) 0.0300(11) Uani 1 1 d . . .
C8 C 1.0445(3) 0.6258(3) 0.58542(19) 0.0212(9) Uani 1 1 d . . .
C21 C 0.5293(4) 0.3414(3) 0.6019(2) 0.0293(11) Uani 1 1 d . . .
H21 H 0.4670 0.3593 0.6122 0.035 Uiso 1 1 calc R . .
C7 C 0.9740(3) 0.6212(3) 0.4622(2) 0.0240(10) Uani 1 1 d . . .
H7 H 1.0504 0.6311 0.4636 0.029 Uiso 1 1 calc R . .
C16 C 1.0129(3) 0.6228(3) 0.64780(19) 0.0224(10) Uani 1 1 d . . .
C5 C 0.9349(4) 0.6295(3) 0.3366(2) 0.0294(11) Uani 1 1 d . . .
H5 H 1.0135 0.6418 0.3439 0.035 Uiso 1 1 calc R . .
C1 C 0.7745(4) 0.5960(3) 0.3826(2) 0.0260(10) Uani 1 1 d . . .
C11 C 1.2103(4) 0.6434(3) 0.7175(2) 0.0349(12) Uani 1 1 d . . .
H11 H 1.2666 0.6494 0.7614 0.042 Uiso 1 1 calc R . .
C2 C 0.7026(4) 0.5937(3) 0.3138(2) 0.0315(11) Uani 1 1 d . . .
H2 H 0.6237 0.5824 0.3051 0.038 Uiso 1 1 calc R . .
C23 C 0.5826(3) 0.5115(3) 0.57813(19) 0.0239(10) Uani 1 1 d . . .
H23 H 0.5158 0.5204 0.5871 0.029 Uiso 1 1 calc R . .
C24 C 0.6163(3) 0.6842(3) 0.56836(18) 0.0238(10) Uani 1 1 d . . .
C22 C 0.6059(3) 0.4137(3) 0.58127(19) 0.0245(10) Uani 1 1 d . . .
C32 C 0.6929(3) 0.7644(3) 0.55530(19) 0.0227(10) Uani 1 1 d . . .
C19 C 0.6367(4) 0.2188(3) 0.5922(2) 0.0320(11) Uani 1 1 d . . .
H19 H 0.6470 0.1529 0.5957 0.038 Uiso 1 1 calc R . .
C31 C 0.8573(4) 0.8153(3) 0.5257(2) 0.0283(11) Uani 1 1 d . . .
H31 H 0.9200 0.8003 0.5144 0.034 Uiso 1 1 calc R . .
C12 C 1.0960(4) 0.6308(3) 0.7141(2) 0.0277(11) Uani 1 1 d . . .
C13 C 1.0574(4) 0.6254(3) 0.7739(2) 0.0335(12) Uani 1 1 d . . .
H13 H 1.1098 0.6303 0.8192 0.040 Uiso 1 1 calc R . .
C28 C 0.6752(4) 0.8622(3) 0.5580(2) 0.0266(10) Uani 1 1 d . . .
C18 C 0.7125(4) 0.2874(3) 0.5724(2) 0.0302(11) Uani 1 1 d . . .
H18 H 0.7748 0.2681 0.5631 0.036 Uiso 1 1 calc R . .
C25 C 0.5232(4) 0.7035(4) 0.5839(2) 0.0312(11) Uani 1 1 d . . .
H25 H 0.4717 0.6511 0.5934 0.037 Uiso 1 1 calc R . .
C17 C 0.6987(3) 0.3855(3) 0.56576(19) 0.0233(10) Uani 1 1 d . . .
C26 C 0.5039(4) 0.8001(4) 0.5859(2) 0.0371(12) Uani 1 1 d . . .
H26 H 0.4387 0.8117 0.5958 0.045 Uiso 1 1 calc R . .
C3 C 0.7472(4) 0.6079(3) 0.2587(2) 0.0348(12) Uani 1 1 d . . .
H3 H 0.6982 0.6058 0.2126 0.042 Uiso 1 1 calc R . .
C29 C 0.7543(4) 0.9372(3) 0.5437(2) 0.0358(12) Uani 1 1 d . . .
H29 H 0.7448 1.0034 0.5448 0.043 Uiso 1 1 calc R . .
C10 C 1.2401(4) 0.6470(3) 0.6571(2) 0.0345(12) Uani 1 1 d . . .
H10 H 1.3169 0.6555 0.6596 0.041 Uiso 1 1 calc R . .
C6 C 0.8922(4) 0.6155(3) 0.39424(19) 0.0242(10) Uani 1 1 d . . .
C15 C 0.8683(4) 0.6067(3) 0.6983(2) 0.0313(11) Uani 1 1 d . . .
H15 H 0.7907 0.5987 0.6934 0.038 Uiso 1 1 calc R . .
C30 C 0.8452(4) 0.9143(3) 0.5284(2) 0.0352(12) Uani 1 1 d . . .
H30 H 0.8996 0.9646 0.5195 0.042 Uiso 1 1 calc R . .
C27 C 0.5780(4) 0.8777(4) 0.5738(2) 0.0380(12) Uani 1 1 d . . .
H27 H 0.5639 0.9424 0.5760 0.046 Uiso 1 1 calc R . .
C14 C 0.9456(4) 0.6134(3) 0.7662(2) 0.0353(12) Uani 1 1 d . . .
H14 H 0.9198 0.6095 0.8058 0.042 Uiso 1 1 calc R . .
Br3 Br 0.46535(4) -0.36198(4) 0.12285(3) 0.04987(17) Uani 1 1 d . . .
Br4 Br 0.88226(5) 0.11449(4) -0.30451(2) 0.04916(17) Uani 1 1 d . . .
Fe2 Fe 0.79631(5) 0.09725(5) 0.04464(3) 0.02243(15) Uani 1 1 d . . .
O4 O 0.7157(2) 0.0841(2) -0.05144(13) 0.0299(7) Uani 1 1 d . . .
O3 O 0.7955(2) -0.0389(2) 0.05097(13) 0.0289(7) Uani 1 1 d . . .
N7 N 0.9443(3) 0.1152(2) 0.02865(15) 0.0219(8) Uani 1 1 d . . .
N5 N 0.6535(3) 0.0886(3) 0.06668(15) 0.0223(8) Uani 1 1 d . . .
N6 N 0.7919(3) 0.2417(3) 0.04572(15) 0.0248(8) Uani 1 1 d . . .
C53 C 0.9100(4) 0.1127(3) -0.1583(2) 0.0304(11) Uani 1 1 d . . .
H53 H 0.9876 0.1214 -0.1537 0.037 Uiso 1 1 calc R . .
C49 C 0.7567(4) 0.0921(3) -0.1048(2) 0.0268(10) Uani 1 1 d . . .
N8 N 0.8932(3) 0.1202(2) 0.14547(15) 0.0222(8) Uani 1 1 d . . .
C52 C 0.8327(4) 0.1063(3) -0.2236(2) 0.0325(11) Uani 1 1 d . . .
C56 C 1.0380(3) 0.1287(3) 0.09156(19) 0.0213(9) Uani 1 1 d . . .
C64 C 1.0066(4) 0.1299(3) 0.1537(2) 0.0233(10) Uani 1 1 d . . .
C55 C 0.9598(3) 0.1139(3) -0.03272(19) 0.0242(10) Uani 1 1 d . . .
H55 H 1.0346 0.1183 -0.0337 0.029 Uiso 1 1 calc R . .
C35 C 0.6612(4) -0.2793(4) 0.0842(2) 0.0349(12) Uani 1 1 d . . .
H35 H 0.6746 -0.3444 0.0854 0.042 Uiso 1 1 calc R . .
C36 C 0.5661(4) -0.2591(3) 0.0980(2) 0.0320(11) Uani 1 1 d . . .
C48 C 0.6979(4) 0.2619(3) 0.05940(19) 0.0257(10) Uani 1 1 d . . .
C33 C 0.7191(4) -0.1068(3) 0.06595(19) 0.0248(10) Uani 1 1 d . . .
C51 C 0.7180(4) 0.0924(4) -0.2309(2) 0.0382(12) Uani 1 1 d . . .
H51 H 0.6653 0.0876 -0.2761 0.046 Uiso 1 1 calc R . .
C37 C 0.5447(4) -0.1663(3) 0.0950(2) 0.0297(11) Uani 1 1 d . . .
H37 H 0.4796 -0.1537 0.1045 0.036 Uiso 1 1 calc R . .
C61 C 1.0497(4) 0.1412(3) 0.2788(2) 0.0350(12) Uani 1 1 d . . .
H61 H 1.1016 0.1478 0.3243 0.042 Uiso 1 1 calc R . .
C38 C 0.6190(3) -0.0880(3) 0.07775(19) 0.0260(10) Uani 1 1 d . . .
C40 C 0.6208(4) 0.1811(3) 0.07113(19) 0.0258(10) Uani 1 1 d . . .
C47 C 0.8649(4) 0.3149(3) 0.0333(2) 0.0309(11) Uani 1 1 d . . .
H47 H 0.9290 0.3003 0.0235 0.037 Uiso 1 1 calc R . .
C54 C 0.8744(4) 0.1065(3) -0.0981(2) 0.0263(10) Uani 1 1 d . . .
C39 C 0.5913(3) 0.0075(3) 0.07667(19) 0.0257(10) Uani 1 1 d . . .
H39 H 0.5221 0.0123 0.0838 0.031 Uiso 1 1 calc R . .
C58 C 1.2318(4) 0.1518(3) 0.1626(2) 0.0370(12) Uani 1 1 d . . .
H58 H 1.3087 0.1597 0.1655 0.044 Uiso 1 1 calc R . .
C57 C 1.1504(4) 0.1390(3) 0.0966(2) 0.0307(11) Uani 1 1 d . . .
H57 H 1.1724 0.1375 0.0556 0.037 Uiso 1 1 calc R . .
C63 C 0.8613(4) 0.1208(3) 0.2023(2) 0.0315(11) Uani 1 1 d . . .
H63 H 0.7837 0.1137 0.1971 0.038 Uiso 1 1 calc R . .
C50 C 0.6809(4) 0.0856(3) -0.1734(2) 0.0347(12) Uani 1 1 d . . .
H50 H 0.6028 0.0764 -0.1796 0.042 Uiso 1 1 calc R . .
C34 C 0.7354(4) -0.2049(3) 0.0687(2) 0.0312(11) Uani 1 1 d . . .
H34 H 0.7998 -0.2198 0.0596 0.037 Uiso 1 1 calc R . .
C46 C 0.8514(4) 0.4127(4) 0.0342(2) 0.0380(12) Uani 1 1 d . . .
H46 H 0.9058 0.4631 0.0254 0.046 Uiso 1 1 calc R . .
C60 C 1.0890(4) 0.1417(3) 0.2201(2) 0.0273(10) Uani 1 1 d . . .
C42 C 0.5048(4) 0.2946(4) 0.0859(2) 0.0404(13) Uani 1 1 d . . .
H42 H 0.4382 0.3049 0.0945 0.048 Uiso 1 1 calc R . .
C62 C 0.9376(4) 0.1315(3) 0.2704(2) 0.0354(12) Uani 1 1 d . . .
H62 H 0.9114 0.1319 0.3098 0.042 Uiso 1 1 calc R . .
C59 C 1.2027(4) 0.1531(4) 0.2233(2) 0.0379(12) Uani 1 1 d . . .
H59 H 1.2593 0.1617 0.2672 0.045 Uiso 1 1 calc R . .
C41 C 0.5255(4) 0.1982(4) 0.0848(2) 0.0320(11) Uani 1 1 d . . .
H41 H 0.4739 0.1451 0.0934 0.038 Uiso 1 1 calc R . .
C43 C 0.5779(4) 0.3738(4) 0.0750(2) 0.0390(12) Uani 1 1 d . . .
H43 H 0.5624 0.4379 0.0768 0.047 Uiso 1 1 calc R . .
C45 C 0.7577(4) 0.4353(4) 0.0480(2) 0.0374(12) Uani 1 1 d . . .
H45 H 0.7476 0.5013 0.0487 0.045 Uiso 1 1 calc R . .
C44 C 0.6774(4) 0.3592(3) 0.0611(2) 0.0311(11) Uani 1 1 d . . .
O7 O 0.8827(3) 0.0930(3) 0.41939(16) 0.0510(10) Uani 1 1 d . . .
O8 O 0.8992(3) 0.6703(3) 0.00955(17) 0.0498(9) Uani 1 1 d . . .
O13 O 0.5904(3) 0.0481(3) 0.21813(15) 0.0559(10) Uani 1 1 d . . .
H13A H 0.6316 0.0121 0.2414 0.067 Uiso 1 1 calc R . .
O5 O 0.8980(3) 0.1712(3) 0.51698(18) 0.0505(10) Uani 1 1 d . . .
N9 N 0.8379(4) 0.1306(3) 0.4590(2) 0.0391(10) Uani 1 1 d . . .
O14 O 0.7426(3) -0.0401(3) 0.31004(19) 0.0560(10) Uani 1 1 d . . .
H14A H 0.7809 -0.0026 0.3453 0.067 Uiso 1 1 calc R . .
O9 O 0.8740(3) 0.5838(3) -0.08677(16) 0.0536(10) Uani 1 1 d . . .
O12 O 1.2765(3) 0.5413(3) 0.1950(2) 0.0672(11) Uani 1 1 d . . .
H12 H 1.2364 0.5077 0.1583 0.081 Uiso 1 1 calc R . .
O10 O 0.7308(3) 0.6175(3) -0.06070(19) 0.0653(12) Uani 1 1 d . . .
O11 O 0.4258(4) 0.4501(3) 0.28271(16) 0.0685(12) Uani 1 1 d . . .
H11A H 0.3791 0.4827 0.2608 0.082 Uiso 1 1 calc R . .
N10 N 0.8338(4) 0.6246(3) -0.0462(2) 0.0385(10) Uani 1 1 d . . .
O6 O 0.7339(3) 0.1228(3) 0.44006(19) 0.0631(11) Uani 1 1 d . . .
C67 C 0.5626(5) 0.1101(4) 0.2637(3) 0.0588(16) Uani 1 1 d . . .
H67A H 0.6285 0.1334 0.3043 0.088 Uiso 1 1 calc R . .
H67B H 0.5018 0.0735 0.2791 0.088 Uiso 1 1 calc R . .
H67C H 0.5382 0.1664 0.2395 0.088 Uiso 1 1 calc R . .
C65 C 0.4476(5) 0.3871(4) 0.2357(3) 0.0641(17) Uani 1 1 d . . .
H65A H 0.5105 0.4206 0.2208 0.096 Uiso 1 1 calc R . .
H65B H 0.3808 0.3685 0.1950 0.096 Uiso 1 1 calc R . .
H65C H 0.4666 0.3280 0.2583 0.096 Uiso 1 1 calc R . .
C66 C 1.2352(6) 0.6277(5) 0.2010(4) 0.091(2) Uani 1 1 d . . .
H66A H 1.1821 0.6162 0.2279 0.136 Uiso 1 1 calc R . .
H66B H 1.1971 0.6456 0.1544 0.136 Uiso 1 1 calc R . .
H66C H 1.2977 0.6812 0.2248 0.136 Uiso 1 1 calc R . .
C68 C 0.8003(6) -0.1157(5) 0.3020(4) 0.097(2) Uani 1 1 d . . .
H68A H 0.8545 -0.0919 0.2773 0.145 Uiso 1 1 calc R . .
H68B H 0.7464 -0.1728 0.2751 0.145 Uiso 1 1 calc R . .
H68C H 0.8399 -0.1345 0.3479 0.145 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
Br1 C4 1.898(4) . ?
Br2 C20 1.886(4) . ?
Fe1 O1 1.905(2) . ?
Fe1 O2 1.910(3) . ?
Fe1 N1 2.097(3) . ?
Fe1 N3 2.099(3) . ?
Fe1 N4 2.137(3) . ?
Fe1 N2 2.147(3) . ?
O1 C1 1.324(4) . ?
O2 C17 1.319(4) . ?
N2 C15 1.324(4) . ?
N2 C16 1.361(5) . ?
N1 C7 1.302(4) . ?
N1 C8 1.412(5) . ?
N4 C31 1.318(5) . ?
N4 C32 1.370(5) . ?
C9 C8 1.366(5) . ?
C9 C10 1.407(5) . ?
C9 H9 0.9400 . ?
N3 C23 1.300(5) . ?
N3 C24 1.424(5) . ?
C20 C21 1.369(6) . ?
C20 C19 1.390(6) . ?
C4 C5 1.361(5) . ?
C4 C3 1.370(6) . ?
C8 C16 1.416(5) . ?
C21 C22 1.412(6) . ?
C21 H21 0.9400 . ?
C7 C6 1.429(5) . ?
C7 H7 0.9400 . ?
C16 C12 1.410(5) . ?
C5 C6 1.412(5) . ?
C5 H5 0.9400 . ?
C1 C2 1.399(5) . ?
C1 C6 1.406(5) . ?
C11 C10 1.365(6) . ?
C11 C12 1.402(6) . ?
C11 H11 0.9400 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9400 . ?
C23 C22 1.428(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.369(6) . ?
C24 C32 1.410(6) . ?
C22 C17 1.412(6) . ?
C32 C28 1.406(6) . ?
C19 C18 1.366(6) . ?
C19 H19 0.9400 . ?
C31 C30 1.399(6) . ?
C31 H31 0.9400 . ?
C12 C13 1.415(5) . ?
C13 C14 1.350(6) . ?
C13 H13 0.9400 . ?
C28 C29 1.395(6) . ?
C28 C27 1.404(6) . ?
C18 C17 1.396(6) . ?
C18 H18 0.9400 . ?
C25 C26 1.396(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.360(6) . ?
C26 H26 0.9400 . ?
C3 H3 0.9400 . ?
C29 C30 1.359(6) . ?
C29 H29 0.9400 . ?
C10 H10 0.9400 . ?
C15 C14 1.403(5) . ?
C15 H15 0.9400 . ?
C30 H30 0.9400 . ?
C27 H27 0.9400 . ?
C14 H14 0.9400 . ?
Br3 C36 1.899(4) . ?
Br4 C52 1.896(4) . ?
Fe2 O4 1.872(3) . ?
Fe2 O3 1.878(3) . ?
Fe2 N7 1.959(3) . ?
Fe2 N5 1.962(3) . ?
Fe2 N6 1.998(4) . ?
Fe2 N8 2.004(3) . ?
O4 C49 1.314(5) . ?
O3 C33 1.319(5) . ?
N7 C55 1.297(4) . ?
N7 C56 1.427(5) . ?
N5 C39 1.296(5) . ?
N5 C40 1.417(5) . ?
N6 C47 1.314(5) . ?
N6 C48 1.367(5) . ?
C53 C52 1.366(5) . ?
C53 C54 1.402(5) . ?
C53 H53 0.9400 . ?
C49 C50 1.407(5) . ?
C49 C54 1.427(6) . ?
N8 C63 1.313(5) . ?
N8 C64 1.371(5) . ?
C52 C51 1.387(6) . ?
C56 C57 1.372(5) . ?
C56 C64 1.410(5) . ?
C64 C60 1.404(5) . ?
C55 C54 1.411(5) . ?
C55 H55 0.9400 . ?
C35 C34 1.361(6) . ?
C35 C36 1.381(6) . ?
C35 H35 0.9400 . ?
C36 C37 1.351(6) . ?
C48 C40 1.408(6) . ?
C48 C44 1.411(6) . ?
C33 C34 1.400(6) . ?
C33 C38 1.419(6) . ?
C51 C50 1.362(6) . ?
C51 H51 0.9400 . ?
C37 C38 1.412(6) . ?
C37 H37 0.9400 . ?
C61 C62 1.355(6) . ?
C61 C60 1.401(6) . ?
C61 H61 0.9400 . ?
C38 C39 1.417(6) . ?
C40 C41 1.368(6) . ?
C47 C46 1.387(6) . ?
C47 H47 0.9400 . ?
C39 H39 0.9400 . ?
C58 C59 1.367(6) . ?
C58 C57 1.394(5) . ?
C58 H58 0.9400 . ?
C57 H57 0.9400 . ?
C63 C62 1.399(5) . ?
C63 H63 0.9400 . ?
C50 H50 0.9400 . ?
C34 H34 0.9400 . ?
C46 C45 1.377(6) . ?
C46 H46 0.9400 . ?
C60 C59 1.396(6) . ?
C42 C43 1.358(6) . ?
C42 C41 1.398(6) . ?
C42 H42 0.9400 . ?
C62 H62 0.9400 . ?
C59 H59 0.9400 . ?
C41 H41 0.9400 . ?
C43 C44 1.411(6) . ?
C43 H43 0.9400 . ?
C45 C44 1.403(6) . ?
C45 H45 0.9400 . ?
O7 N9 1.252(5) . ?
O8 N10 1.247(5) . ?
O13 C67 1.397(6) . ?
O13 H13A 0.8300 . ?
O5 N9 1.236(5) . ?
N9 O6 1.235(5) . ?
O14 C68 1.407(6) . ?
O14 H14A 0.8300 . ?
O9 N10 1.250(5) . ?
O12 C66 1.398(7) . ?
O12 H12 0.8300 . ?
O10 N10 1.228(5) . ?
O11 C65 1.386(6) . ?
O11 H11A 0.8300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 96.07(12) . . ?
O1 Fe1 N1 88.55(12) . . ?
O2 Fe1 N1 99.45(12) . . ?
O1 Fe1 N3 100.89(12) . . ?
O2 Fe1 N3 88.76(12) . . ?
N1 Fe1 N3 166.83(12) . . ?
O1 Fe1 N4 90.95(12) . . ?
O2 Fe1 N4 165.12(12) . . ?
N1 Fe1 N4 93.81(13) . . ?
N3 Fe1 N4 77.01(13) . . ?
O1 Fe1 N2 165.50(12) . . ?
O2 Fe1 N2 88.22(12) . . ?
N1 Fe1 N2 77.07(12) . . ?
N3 Fe1 N2 93.03(12) . . ?
N4 Fe1 N2 88.21(12) . . ?
C1 O1 Fe1 133.3(3) . . ?
C17 O2 Fe1 133.6(3) . . ?
C15 N2 C16 118.9(3) . . ?
C15 N2 Fe1 126.4(3) . . ?
C16 N2 Fe1 114.5(2) . . ?
C7 N1 C8 119.9(3) . . ?
C7 N1 Fe1 124.6(3) . . ?
C8 N1 Fe1 115.6(2) . . ?
C31 N4 C32 118.7(4) . . ?
C31 N4 Fe1 125.9(3) . . ?
C32 N4 Fe1 115.3(3) . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C23 N3 C24 119.7(4) . . ?
C23 N3 Fe1 124.8(3) . . ?
C24 N3 Fe1 115.5(3) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 Br2 119.7(3) . . ?
C19 C20 Br2 120.4(4) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 Br1 119.9(3) . . ?
C3 C4 Br1 119.2(3) . . ?
C9 C8 N1 126.3(3) . . ?
C9 C8 C16 118.7(4) . . ?
N1 C8 C16 115.1(3) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N1 C7 C6 126.7(4) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
N2 C16 C12 122.1(3) . . ?
N2 C16 C8 117.6(3) . . ?
C12 C16 C8 120.3(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 122.4(4) . . ?
C2 C1 C6 118.7(4) . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
N3 C23 C22 125.9(4) . . ?
N3 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
C25 C24 C32 118.4(4) . . ?
C25 C24 N3 126.4(4) . . ?
C32 C24 N3 115.1(4) . . ?
C17 C22 C21 119.0(4) . . ?
C17 C22 C23 124.9(4) . . ?
C21 C22 C23 116.1(4) . . ?
N4 C32 C28 121.7(4) . . ?
N4 C32 C24 117.0(4) . . ?
C28 C32 C24 121.3(4) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N4 C31 C30 122.4(4) . . ?
N4 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C11 C12 C16 119.2(4) . . ?
C11 C12 C13 123.9(4) . . ?
C16 C12 C13 116.9(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C29 C28 C27 124.3(4) . . ?
C29 C28 C32 117.8(4) . . ?
C27 C28 C32 117.9(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O2 C17 C18 119.4(4) . . ?
O2 C17 C22 121.7(4) . . ?
C18 C17 C22 118.8(4) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C7 123.8(4) . . ?
C5 C6 C7 116.6(4) . . ?
N2 C15 C14 122.5(4) . . ?
N2 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
O4 Fe2 O3 94.43(12) . . ?
O4 Fe2 N7 93.85(12) . . ?
O3 Fe2 N7 89.44(13) . . ?
O4 Fe2 N5 89.55(12) . . ?
O3 Fe2 N5 93.68(13) . . ?
N7 Fe2 N5 175.20(14) . . ?
O4 Fe2 N6 89.01(13) . . ?
O3 Fe2 N6 174.63(12) . . ?
N7 Fe2 N6 94.44(14) . . ?
N5 Fe2 N6 82.22(14) . . ?
O4 Fe2 N8 174.90(13) . . ?
O3 Fe2 N8 88.55(13) . . ?
N7 Fe2 N8 82.03(13) . . ?
N5 Fe2 N8 94.40(13) . . ?
N6 Fe2 N8 88.32(13) . . ?
C49 O4 Fe2 127.8(3) . . ?
C33 O3 Fe2 127.7(3) . . ?
C55 N7 C56 121.0(3) . . ?
C55 N7 Fe2 124.9(3) . . ?
C56 N7 Fe2 114.1(2) . . ?
C39 N5 C40 120.7(4) . . ?
C39 N5 Fe2 125.2(3) . . ?
C40 N5 Fe2 114.0(3) . . ?
C47 N6 C48 119.2(4) . . ?
C47 N6 Fe2 128.0(3) . . ?
C48 N6 Fe2 112.8(3) . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
O4 C49 C50 118.8(4) . . ?
O4 C49 C54 124.2(4) . . ?
C50 C49 C54 117.0(4) . . ?
C63 N8 C64 118.1(3) . . ?
C63 N8 Fe2 128.5(3) . . ?
C64 N8 Fe2 113.3(2) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 Br4 119.9(3) . . ?
C51 C52 Br4 119.9(3) . . ?
C57 C56 C64 119.2(4) . . ?
C57 C56 N7 127.0(4) . . ?
C64 C56 N7 113.8(3) . . ?
N8 C64 C60 122.6(4) . . ?
N8 C64 C56 116.6(3) . . ?
C60 C64 C56 120.7(4) . . ?
N7 C55 C54 125.8(4) . . ?
N7 C55 H55 117.1 . . ?
C54 C55 H55 117.1 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 Br3 119.5(3) . . ?
C35 C36 Br3 119.9(4) . . ?
N6 C48 C40 117.3(4) . . ?
N6 C48 C44 121.8(4) . . ?
C40 C48 C44 120.9(4) . . ?
O3 C33 C34 118.5(4) . . ?
O3 C33 C38 124.4(4) . . ?
C34 C33 C38 117.1(4) . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C37 C38 C39 117.3(4) . . ?
C37 C38 C33 119.2(4) . . ?
C39 C38 C33 123.4(4) . . ?
C41 C40 C48 119.1(4) . . ?
C41 C40 N5 127.3(4) . . ?
C48 C40 N5 113.6(4) . . ?
N6 C47 C46 122.7(4) . . ?
N6 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C53 C54 C55 116.8(4) . . ?
C53 C54 C49 120.1(4) . . ?
C55 C54 C49 123.2(4) . . ?
N5 C39 C38 125.5(4) . . ?
N5 C39 H39 117.2 . . ?
C38 C39 H39 117.2 . . ?
C59 C58 C57 121.7(4) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
N8 C63 C62 123.0(4) . . ?
N8 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C51 C50 C49 121.6(4) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C35 C34 C33 122.3(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C45 C46 C47 119.4(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C59 C60 C61 124.7(4) . . ?
C59 C60 C64 118.6(4) . . ?
C61 C60 C64 116.7(4) . . ?
C43 C42 C41 122.1(5) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C61 C62 C63 119.1(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C44 C43 124.4(5) . . ?
C45 C44 C48 117.3(4) . . ?
C43 C44 C48 118.3(4) . . ?
C67 O13 H13A 109.5 . . ?
O6 N9 O5 121.5(4) . . ?
O6 N9 O7 119.0(4) . . ?
O5 N9 O7 119.4(4) . . ?
C68 O14 H14A 109.5 . . ?
C66 O12 H12 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O10 N10 O8 120.8(4) . . ?
O10 N10 O9 120.0(4) . . ?
O8 N10 O9 119.1(4) . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 1029074'
#######################################################################
#
#                 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_wp872802

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Br2 Fe N5 O7'
_chemical_formula_weight         834.28

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'
Br Br -0.2901 2.4595 '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                   12.0223(5)
_cell_length_b                   12.3163(6)
_cell_length_c                   12.7577(5)
_cell_angle_alpha                80.991(2)
_cell_angle_beta                 69.414(2)
_cell_angle_gamma                69.182(2)
_cell_volume                     1651.88(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    3563
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      24.63

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4267
_exptl_absorpt_correction_T_max  0.6674
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      280(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17423
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         29.57
_reflns_number_total             8939
_reflns_number_gt                4876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_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)+(0.0659P)²+0.0000P] 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         8939
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_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 0.12669(5) 0.44646(4) 0.20816(4) 0.02840(13) Uani 1 1 d . . .
O2 O -0.0016(2) 0.5941(2) 0.22497(19) 0.0378(6) Uani 1 1 d . . .
N4 N 0.2837(3) 0.2980(3) 0.2173(2) 0.0308(6) Uani 1 1 d . . .
N1 N 0.1374(2) 0.4093(2) 0.0489(2) 0.0261(6) Uani 1 1 d . . .
C7 C 0.0830(3) 0.3425(3) 0.0312(3) 0.0309(8) Uani 1 1 d . . .
H7 H 0.0942 0.3331 -0.0431 0.037 Uiso 1 1 calc R . .
C27 C 0.4506(4) 0.1950(4) 0.4266(4) 0.0494(11) Uani 1 1 d . . .
H27 H 0.5154 0.1330 0.4417 0.059 Uiso 1 1 calc R . .
C8 C 0.2139(3) 0.4595(3) -0.0433(3) 0.0280(7) Uani 1 1 d . . .
C15 C 0.3127(4) 0.5881(3) 0.1280(3) 0.0406(9) Uani 1 1 d . . .
H15 H 0.3000 0.5919 0.2037 0.049 Uiso 1 1 calc R . .
C28 C 0.4201(4) 0.1968(3) 0.3289(3) 0.0391(9) Uani 1 1 d . . .
C25 C 0.2885(4) 0.3787(4) 0.4781(3) 0.0431(10) Uani 1 1 d . . .
H25 H 0.2464 0.4390 0.5279 0.052 Uiso 1 1 calc R . .
C26 C 0.3852(4) 0.2841(4) 0.4989(3) 0.0515(11) Uani 1 1 d . . .
H26 H 0.4057 0.2814 0.5633 0.062 Uiso 1 1 calc R . .
C9 C 0.2305(3) 0.4529(3) -0.1540(3) 0.0382(9) Uani 1 1 d . . .
H9 H 0.1905 0.4115 -0.1746 0.046 Uiso 1 1 calc R . .
C1 C -0.0209(3) 0.2903(3) 0.2309(3) 0.0322(8) Uani 1 1 d . . .
C32 C 0.3210(3) 0.2916(3) 0.3093(3) 0.0316(8) Uani 1 1 d . . .
C16 C 0.2759(3) 0.5227(3) -0.0137(3) 0.0289(7) Uani 1 1 d . . .
C24 C 0.2543(3) 0.3841(3) 0.3841(3) 0.0313(8) Uani 1 1 d . . .
C12 C 0.3527(3) 0.5795(3) -0.0974(3) 0.0367(8) Uani 1 1 d . . .
C30 C 0.4439(4) 0.1169(4) 0.1593(3) 0.0475(10) Uani 1 1 d . . .
H30 H 0.4847 0.0591 0.1069 0.057 Uiso 1 1 calc R . .
C31 C 0.3451(4) 0.2133(3) 0.1453(3) 0.0395(9) Uani 1 1 d . . .
H31 H 0.3210 0.2184 0.0824 0.047 Uiso 1 1 calc R . .
C10 C 0.3074(4) 0.5080(4) -0.2366(3) 0.0478(10) Uani 1 1 d . . .
H10 H 0.3174 0.5023 -0.3114 0.057 Uiso 1 1 calc R . .
Br2 Br -0.21204(5) 0.97988(4) 0.54737(4) 0.06149(16) Uani 1 1 d . . .
C23 C 0.0929(3) 0.5655(3) 0.4135(3) 0.0325(8) Uani 1 1 d . . .
H23 H 0.1104 0.5655 0.4789 0.039 Uiso 1 1 calc R . .
C5 C -0.0394(3) 0.2132(3) 0.0748(3) 0.0361(9) Uani 1 1 d . . .
H5 H -0.0214 0.2084 -0.0018 0.043 Uiso 1 1 calc R . .
C2 C -0.0942(4) 0.2259(4) 0.3034(3) 0.0426(9) Uani 1 1 d . . .
H2 H -0.1130 0.2287 0.3803 0.051 Uiso 1 1 calc R . .
C11 C 0.3676(4) 0.5694(4) -0.2110(3) 0.0500(11) Uani 1 1 d . . .
H11 H 0.4184 0.6047 -0.2677 0.060 Uiso 1 1 calc R . .
C22 C -0.0012(3) 0.6657(3) 0.3893(3) 0.0317(8) Uani 1 1 d . . .
C17 C -0.0446(3) 0.6775(3) 0.2961(3) 0.0302(8) Uani 1 1 d . . .
C6 C 0.0084(3) 0.2827(3) 0.1136(3) 0.0315(8) Uani 1 1 d . . .
C13 C 0.4087(4) 0.6422(3) -0.0618(3) 0.0458(10) Uani 1 1 d . . .
H13 H 0.4589 0.6812 -0.1143 0.055 Uiso 1 1 calc R . .
C14 C 0.3902(4) 0.6465(3) 0.0494(3) 0.0468(10) Uani 1 1 d . . .
H14 H 0.4283 0.6875 0.0731 0.056 Uiso 1 1 calc R . .
C3 C -0.1390(4) 0.1586(4) 0.2631(3) 0.0466(10) Uani 1 1 d . . .
H3 H -0.1879 0.1167 0.3129 0.056 Uiso 1 1 calc R . .
C21 C -0.0548(4) 0.7582(3) 0.4640(3) 0.0378(9) Uani 1 1 d . . .
H21 H -0.0286 0.7509 0.5259 0.045 Uiso 1 1 calc R . .
C20 C -0.1439(4) 0.8571(3) 0.4466(3) 0.0409(9) Uani 1 1 d . . .
C18 C -0.1372(4) 0.7801(3) 0.2826(3) 0.0389(9) Uani 1 1 d . . .
H18 H -0.1661 0.7892 0.2220 0.047 Uiso 1 1 calc R . .
C19 C -0.1871(4) 0.8682(3) 0.3559(3) 0.0413(9) Uani 1 1 d . . .
H19 H -0.2498 0.9355 0.3454 0.050 Uiso 1 1 calc R . .
C29 C 0.4804(4) 0.1083(4) 0.2511(3) 0.0480(10) Uani 1 1 d . . .
H29 H 0.5454 0.0436 0.2621 0.058 Uiso 1 1 calc R . .
Br1 Br -0.17807(4) 0.06137(4) 0.09619(4) 0.05663(15) Uani 1 1 d . . .
N2 N 0.2574(3) 0.5282(2) 0.0984(2) 0.0301(6) Uani 1 1 d . . .
O1 O 0.0158(2) 0.3578(2) 0.27309(18) 0.0403(6) Uani 1 1 d . . .
N3 N 0.1567(3) 0.4742(2) 0.3533(2) 0.0292(6) Uani 1 1 d . . .
O5 O 0.3119(3) 0.1589(3) -0.0971(3) 0.0673(9) Uani 1 1 d . . .
O7 O 0.4907(3) 0.1737(3) -0.1163(3) 0.0733(10) Uani 1 1 d . . .
O6 O 0.4374(4) 0.1802(4) -0.2612(3) 0.0891(12) Uani 1 1 d . . .
N9 N 0.4124(4) 0.1724(3) -0.1584(3) 0.0492(9) Uani 1 1 d . . .
O12 O 0.2705(3) 0.8497(4) 0.2645(3) 0.0825(11) Uani 1 1 d . . .
H12 H 0.3424 0.8423 0.2231 0.099 Uiso 1 1 calc R . .
C4 C -0.1119(3) 0.1528(3) 0.1486(3) 0.0395(9) Uani 1 1 d . . .
C66 C 0.1858(6) 0.9210(6) 0.2115(5) 0.112(2) Uani 1 1 d . . .
H66A H 0.1062 0.9551 0.2667 0.167 Uiso 1 1 calc R . .
H66B H 0.1757 0.8758 0.1627 0.167 Uiso 1 1 calc R . .
H66C H 0.2170 0.9814 0.1683 0.167 Uiso 1 1 calc R . .
O11 O 0.2676(4) 0.6715(4) 0.4184(4) 0.0929(12) Uani 1 1 d . . .
H11A H 0.2502 0.7340 0.3841 0.111 Uiso 1 1 calc R . .
C65 C 0.3757(5) 0.6532(6) 0.4420(5) 0.0900(18) Uani 1 1 d . . .
H65A H 0.3567 0.6969 0.5057 0.135 Uiso 1 1 calc R . .
H65B H 0.4345 0.6780 0.3785 0.135 Uiso 1 1 calc R . .
H65C H 0.4116 0.5720 0.4583 0.135 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 O2 1.905(2) . ?
Fe1 O1 1.905(2) . ?
Fe1 N1 2.102(2) . ?
Fe1 N3 2.104(2) . ?
Fe1 N4 2.134(3) . ?
Fe1 N2 2.140(3) . ?
O2 C17 1.315(4) . ?
N4 C31 1.324(4) . ?
N4 C32 1.379(4) . ?
N1 C7 1.303(4) . ?
N1 C8 1.424(4) . ?
C7 C6 1.420(5) . ?
C7 H7 0.9300 . ?
C27 C26 1.366(6) . ?
C27 C28 1.412(5) . ?
C27 H27 0.9300 . ?
C8 C9 1.366(4) . ?
C8 C16 1.416(4) . ?
C15 N2 1.319(4) . ?
C15 C14 1.410(5) . ?
C15 H15 0.9300 . ?
C28 C29 1.403(5) . ?
C28 C32 1.405(5) . ?
C25 C24 1.383(5) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C9 C10 1.401(5) . ?
C9 H9 0.9300 . ?
C1 O1 1.321(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.422(4) . ?
C32 C24 1.416(5) . ?
C16 N2 1.377(4) . ?
C16 C12 1.419(5) . ?
C24 N3 1.423(4) . ?
C12 C13 1.396(5) . ?
C12 C11 1.417(5) . ?
C30 C29 1.365(5) . ?
C30 C31 1.391(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C10 C11 1.355(5) . ?
C10 H10 0.9300 . ?
Br2 C20 1.897(3) . ?
C23 N3 1.299(4) . ?
C23 C22 1.426(5) . ?
C23 H23 0.9300 . ?
C5 C4 1.365(5) . ?
C5 C6 1.411(5) . ?
C5 H5 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C22 C21 1.416(5) . ?
C22 C17 1.427(4) . ?
C17 C18 1.391(5) . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C21 C20 1.354(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.395(5) . ?
C18 C19 1.369(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
Br1 C4 1.896(4) . ?
O5 N9 1.240(4) . ?
O7 N9 1.243(4) . ?
O6 N9 1.234(4) . ?
O12 C66 1.388(6) . ?
O12 H12 0.8200 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
O11 C65 1.370(6) . ?
O11 H11A 0.8200 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?

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
O2 Fe1 O1 95.78(11) . . ?
O2 Fe1 N1 98.84(10) . . ?
O1 Fe1 N1 88.70(10) . . ?
O2 Fe1 N3 88.99(10) . . ?
O1 Fe1 N3 99.42(10) . . ?
N1 Fe1 N3 168.13(10) . . ?
O2 Fe1 N4 165.66(10) . . ?
O1 Fe1 N4 90.75(11) . . ?
N1 Fe1 N4 94.05(10) . . ?
N3 Fe1 N4 77.32(11) . . ?
O2 Fe1 N2 88.80(11) . . ?
O1 Fe1 N2 166.03(10) . . ?
N1 Fe1 N2 77.54(10) . . ?
N3 Fe1 N2 93.83(10) . . ?
N4 Fe1 N2 87.86(11) . . ?
C17 O2 Fe1 133.5(2) . . ?
C31 N4 C32 118.5(3) . . ?
C31 N4 Fe1 126.5(2) . . ?
C32 N4 Fe1 115.0(2) . . ?
C7 N1 C8 120.1(3) . . ?
C7 N1 Fe1 124.6(2) . . ?
C8 N1 Fe1 115.3(2) . . ?
N1 C7 C6 126.8(3) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C9 C8 C16 118.9(3) . . ?
C9 C8 N1 126.3(3) . . ?
C16 C8 N1 114.9(3) . . ?
N2 C15 C14 122.6(3) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C29 C28 C32 117.6(3) . . ?
C29 C28 C27 124.2(4) . . ?
C32 C28 C27 118.2(4) . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O1 C1 C2 119.4(3) . . ?
O1 C1 C6 122.4(3) . . ?
C2 C1 C6 118.2(3) . . ?
N4 C32 C28 121.6(3) . . ?
N4 C32 C24 117.2(3) . . ?
C28 C32 C24 121.3(3) . . ?
N2 C16 C8 117.7(3) . . ?
N2 C16 C12 121.6(3) . . ?
C8 C16 C12 120.7(3) . . ?
C25 C24 C32 118.3(3) . . ?
C25 C24 N3 126.7(3) . . ?
C32 C24 N3 115.0(3) . . ?
C13 C12 C11 124.2(4) . . ?
C13 C12 C16 117.4(3) . . ?
C11 C12 C16 118.3(3) . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 123.0(3) . . ?
N4 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N3 C23 C22 126.5(3) . . ?
N3 C23 H23 116.7 . . ?
C22 C23 H23 116.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C17 118.7(3) . . ?
C23 C22 C17 124.1(3) . . ?
O2 C17 C18 119.7(3) . . ?
O2 C17 C22 122.1(3) . . ?
C18 C17 C22 118.1(3) . . ?
C5 C6 C7 117.0(3) . . ?
C5 C6 C1 119.2(3) . . ?
C7 C6 C1 123.8(3) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 Br2 119.8(3) . . ?
C19 C20 Br2 119.9(3) . . ?
C19 C18 C17 121.9(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C15 N2 C16 118.7(3) . . ?
C15 N2 Fe1 126.7(2) . . ?
C16 N2 Fe1 114.4(2) . . ?
C1 O1 Fe1 133.2(2) . . ?
C23 N3 C24 120.1(3) . . ?
C23 N3 Fe1 124.5(2) . . ?
C24 N3 Fe1 115.4(2) . . ?
O6 N9 O7 119.6(4) . . ?
O6 N9 O5 120.6(4) . . ?
O7 N9 O5 119.7(4) . . ?
C66 O12 H12 109.5 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 Br1 120.5(3) . . ?
C3 C4 Br1 119.2(3) . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 O11 H11A 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1029075'
