# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
#                 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.
#
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#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 Fe Mn N9 O6, 0.715 (C2 H3 N), H2 O'
_chemical_formula_sum            'C37.43 H35.15 Fe Mn N9.72 O7'
_chemical_formula_weight         843.86

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.933(3)
_cell_length_b                   14.282(3)
_cell_length_c                   22.324(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.29(5)
_cell_angle_gamma                90.00
_cell_volume                     3794.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21256
_cell_measurement_theta_min      2.3562
_cell_measurement_theta_max      28.4523

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1738.9
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25133
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6636
_reflns_number_gt                4998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0337P)²+23.5411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6636
_refine_ls_number_parameters     504
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.6866(4) 0.5340(4) 0.1548(2) 0.0224(11) Uani 1 1 d . . .
C2 C 0.4206(5) 0.6331(4) 0.2224(2) 0.0307(13) Uani 1 1 d . . .
C3 C 0.5201(4) 0.4670(4) 0.2165(2) 0.0292(13) Uani 1 1 d . . .
C4 C 0.4171(4) 0.5046(4) 0.0825(2) 0.0298(13) Uani 1 1 d . . .
H4 H 0.4131 0.4501 0.1051 0.036 Uiso 1 1 calc R . .
C5 C 0.3649(5) 0.5062(5) 0.0243(3) 0.0356(14) Uani 1 1 d . . .
H5 H 0.3267 0.4536 0.0090 0.043 Uiso 1 1 calc R . .
C6 C 0.3700(4) 0.5843(5) -0.0097(2) 0.0335(14) Uani 1 1 d . . .
H6 H 0.3357 0.5855 -0.0485 0.040 Uiso 1 1 calc R . .
C7 C 0.4271(4) 0.6636(4) 0.0139(2) 0.0285(13) Uani 1 1 d . . .
C8 C 0.4782(4) 0.6569(4) 0.0732(2) 0.0243(12) Uani 1 1 d . . .
C9 C 0.4383(5) 0.7486(5) -0.0169(3) 0.0406(15) Uani 1 1 d . . .
H9 H 0.4067 0.7546 -0.0560 0.049 Uiso 1 1 calc R . .
C10 C 0.4943(6) 0.8214(5) 0.0096(3) 0.0465(17) Uani 1 1 d . . .
H10 H 0.5000 0.8770 -0.0117 0.056 Uiso 1 1 calc R . .
C11 C 0.5448(5) 0.8154(4) 0.0690(2) 0.0371(14) Uani 1 1 d . . .
H11 H 0.5834 0.8664 0.0863 0.044 Uiso 1 1 calc R . .
C12 C 0.5362(4) 0.7341(4) 0.1008(2) 0.0285(12) Uani 1 1 d . . .
C13 C 0.6406(4) 0.7727(4) 0.1958(2) 0.0251(12) Uani 1 1 d . . .
C14 C 0.6880(4) 0.7222(4) 0.2504(2) 0.0246(12) Uani 1 1 d . . .
C15 C 0.7065(4) 0.5808(4) 0.2989(2) 0.0269(12) Uani 1 1 d . . .
H15 H 0.6870 0.5182 0.3028 0.032 Uiso 1 1 calc R . .
C16 C 0.7867(5) 0.6197(4) 0.3396(2) 0.0328(13) Uani 1 1 d . . .
C17 C 0.7648(5) 0.7610(4) 0.2924(2) 0.0319(13) Uani 1 1 d . . .
H17 H 0.7821 0.8243 0.2896 0.038 Uiso 1 1 calc R . .
C18 C 0.8452(6) 0.5607(5) 0.3876(3) 0.0493(18) Uani 1 1 d . . .
H18A H 0.9247 0.5717 0.3888 0.074 Uiso 1 1 calc R . .
H18B H 0.8301 0.4958 0.3792 0.074 Uiso 1 1 calc R . .
H18C H 0.8182 0.5767 0.4258 0.074 Uiso 1 1 calc R . .
C19 C 0.7925(5) 0.2399(5) -0.0915(3) 0.0522(19) Uani 1 1 d . . .
H19A H 0.8504 0.2015 -0.1063 0.078 Uiso 1 1 calc R . .
H19B H 0.7614 0.2798 -0.1231 0.078 Uiso 1 1 calc R . .
H19C H 0.7344 0.2006 -0.0777 0.078 Uiso 1 1 calc R . .
C20 C 0.8849(5) 0.2508(4) 0.0076(3) 0.0347(14) Uani 1 1 d . . .
C21 C 0.9023(6) 0.1559(5) 0.0131(3) 0.0514(18) Uani 1 1 d . . .
H21 H 0.8797 0.1161 -0.0184 0.062 Uiso 1 1 calc R . .
C22 C 0.9542(6) 0.1198(6) 0.0662(4) 0.063(2) Uani 1 1 d . . .
H22 H 0.9663 0.0556 0.0694 0.075 Uiso 1 1 calc R . .
C23 C 0.9873(6) 0.1752(5) 0.1133(3) 0.0513(18) Uani 1 1 d . . .
H23 H 1.0222 0.1495 0.1481 0.062 Uiso 1 1 calc R . .
C24 C 0.9685(5) 0.2718(4) 0.1091(3) 0.0361(14) Uani 1 1 d . . .
C25 C 0.9189(4) 0.3120(4) 0.0557(2) 0.0289(12) Uani 1 1 d . . .
C26 C 1.0026(5) 0.3295(6) 0.1609(3) 0.0440(17) Uani 1 1 d . . .
H26 H 1.0347 0.2988 0.1947 0.053 Uiso 1 1 calc R . .
C27 C 1.0202(7) 0.4683(7) 0.2226(3) 0.067(2) Uani 1 1 d . . .
H27A H 0.9541 0.4717 0.2453 0.080 Uiso 1 1 calc R . .
H27B H 1.0784 0.4347 0.2464 0.080 Uiso 1 1 calc R . .
C28 C 1.0596(7) 0.5641(7) 0.2090(3) 0.080(3) Uani 1 1 d . . .
H28A H 1.0551 0.6043 0.2437 0.096 Uiso 1 1 calc R . .
H28B H 1.1371 0.5621 0.1987 0.096 Uiso 1 1 calc R . .
C29 C 0.9631(6) 0.6880(7) 0.1532(4) 0.062(2) Uani 1 1 d . . .
H29 H 0.9855 0.7260 0.1858 0.075 Uiso 1 1 calc R . .
C30 C 0.9053(5) 0.7328(5) 0.1030(4) 0.053(2) Uani 1 1 d . . .
C31 C 0.8873(7) 0.8313(7) 0.1056(5) 0.082(3) Uani 1 1 d . . .
H31 H 0.9111 0.8644 0.1401 0.099 Uiso 1 1 calc R . .
C32 C 0.8361(7) 0.8763(7) 0.0583(6) 0.094(4) Uani 1 1 d . . .
H32 H 0.8241 0.9405 0.0608 0.113 Uiso 1 1 calc R . .
C33 C 0.8002(6) 0.8290(5) 0.0051(5) 0.073(3) Uani 1 1 d . . .
H33 H 0.7639 0.8611 -0.0269 0.088 Uiso 1 1 calc R . .
C34 C 0.8198(5) 0.7336(5) 0.0013(4) 0.0487(18) Uani 1 1 d . . .
C35 C 0.8715(5) 0.6834(5) 0.0496(3) 0.0430(17) Uani 1 1 d . . .
C36 C 0.7333(6) 0.7263(6) -0.0995(4) 0.066(2) Uani 1 1 d . . .
H36A H 0.6626 0.7503 -0.0884 0.099 Uiso 1 1 calc R . .
H36B H 0.7204 0.6821 -0.1317 0.099 Uiso 1 1 calc R . .
H36C H 0.7786 0.7769 -0.1124 0.099 Uiso 1 1 calc R . .
C39 C 0.3451(17) 0.0078(15) 0.0807(8) 0.152(8) Uiso 0.715(14) 1 d PD . .
H39A H 0.2955 -0.0190 0.0494 0.227 Uiso 0.715(14) 1 calc PR . .
H39B H 0.4103 -0.0312 0.0876 0.227 Uiso 0.715(14) 1 calc PR . .
H39C H 0.3677 0.0691 0.0688 0.227 Uiso 0.715(14) 1 calc PR . .
C40 C 0.2905(19) 0.014(2) 0.1325(10) 0.192(12) Uiso 0.715(14) 1 d PD . .
Fe1 Fe 0.55557(6) 0.59052(5) 0.18595(3) 0.0225(2) Uani 1 1 d . . .
Mn1 Mn 0.93788(7) 0.50263(7) 0.09922(4) 0.0314(2) Uani 1 1 d . . .
N1 N 0.7671(4) 0.5048(4) 0.1377(2) 0.0357(12) Uani 1 1 d . . .
N2 N 0.3407(4) 0.6610(5) 0.2421(2) 0.0529(16) Uani 1 1 d . . .
N3 N 0.4970(5) 0.3942(4) 0.2345(3) 0.0488(14) Uani 1 1 d . . .
N4 N 0.4718(3) 0.5771(3) 0.10667(19) 0.0272(10) Uani 1 1 d . . .
N5 N 0.5845(3) 0.7112(3) 0.15822(18) 0.0238(10) Uani 1 1 d . . .
N6 N 0.6567(3) 0.6317(3) 0.25408(18) 0.0229(9) Uani 1 1 d . . .
N7 N 0.8150(4) 0.7103(3) 0.3371(2) 0.0347(12) Uani 1 1 d . . .
N8 N 0.9875(4) 0.6007(5) 0.1583(2) 0.0480(15) Uani 1 1 d . . .
N9 N 0.9926(4) 0.4183(5) 0.1645(2) 0.0430(14) Uani 1 1 d . . .
N10 N 0.2258(12) 0.0026(11) 0.1641(7) 0.121(6) Uiso 0.715(14) 1 d PD . .
O1 O 0.6575(4) 0.8575(3) 0.18882(17) 0.0376(10) Uani 1 1 d . . .
O2 O 0.8894(3) 0.5926(3) 0.04203(17) 0.0343(9) Uani 1 1 d . . .
O3 O 0.9002(3) 0.4020(3) 0.04719(16) 0.0306(9) Uani 1 1 d . . .
O4 O 0.7907(4) 0.6806(3) -0.0485(2) 0.0487(12) Uani 1 1 d . . .
O5 O 0.8395(3) 0.2964(3) -0.04235(17) 0.0360(10) Uani 1 1 d . . .
O6 O 1.1143(3) 0.5073(3) 0.07117(16) 0.0356(9) Uani 1 1 d . . .
H6Y H 1.1416 0.5470 0.0467 0.043 Uiso 1 1 d R . .
H6X H 1.1390 0.4623 0.0511 0.043 Uiso 1 1 d R . .
O1W O 0.2305(6) 0.8434(7) 0.2367(4) 0.154(4) Uani 1 1 d . . .
H1Y H 0.1606 0.8372 0.2470 0.185 Uiso 1 1 d R . .
H1X H 0.2482 0.7843 0.2353 0.185 Uiso 1 1 d 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
C1 N1 1.140(6) . ?
C1 Fe1 1.934(5) . ?
C2 N2 1.151(7) . ?
C2 Fe1 1.955(5) . ?
C3 N3 1.156(7) . ?
C3 Fe1 1.949(6) . ?
C4 N4 1.318(7) . ?
C4 C5 1.399(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(8) . ?
C6 H6 0.9300 . ?
C7 C9 1.406(8) . ?
C7 C8 1.419(7) . ?
C8 N4 1.368(7) . ?
C8 C12 1.418(8) . ?
C9 C10 1.349(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.418(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(8) . ?
C11 H11 0.9300 . ?
C12 N5 1.404(6) . ?
C13 O1 1.240(6) . ?
C13 N5 1.356(7) . ?
C13 C14 1.491(7) . ?
C14 N6 1.351(7) . ?
C14 C17 1.377(7) . ?
C15 N6 1.339(7) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9300 . ?
C16 N7 1.340(7) . ?
C16 C18 1.495(8) . ?
C17 N7 1.338(7) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O5 1.441(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O5 1.368(7) . ?
C20 C21 1.375(9) . ?
C20 C25 1.420(8) . ?
C21 C22 1.395(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.350(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.413(8) . ?
C24 C26 1.453(9) . ?
C25 O3 1.316(7) . ?
C26 N9 1.277(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.486(12) . ?
C27 N9 1.494(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N8 1.465(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N8 1.284(10) . ?
C29 C30 1.424(11) . ?
C29 H29 0.9300 . ?
C30 C35 1.417(9) . ?
C30 C31 1.424(12) . ?
C31 C32 1.344(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(10) . ?
C33 H33 0.9300 . ?
C34 O4 1.369(8) . ?
C34 C35 1.400(10) . ?
C35 O2 1.327(7) . ?
C36 O4 1.440(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 C40 1.373(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N10 1.098(5) . ?
Fe1 N5 1.872(5) . ?
Fe1 N6 1.960(4) . ?
Fe1 N4 1.976(4) . ?
Mn1 O2 1.872(4) . ?
Mn1 O3 1.881(4) . ?
Mn1 N9 1.964(6) . ?
Mn1 N8 1.983(6) . ?
Mn1 O6 2.242(4) . ?
Mn1 N1 2.270(5) . ?
O6 H6Y 0.8667 . ?
O6 H6X 0.8494 . ?
O1W H1Y 0.8862 . ?
O1W H1X 0.8711 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe1 176.3(5) . . ?
N2 C2 Fe1 177.1(6) . . ?
N3 C3 Fe1 178.8(5) . . ?
N4 C4 C5 122.7(6) . . ?
N4 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C9 125.0(5) . . ?
C6 C7 C8 117.3(5) . . ?
C9 C7 C8 117.6(5) . . ?
N4 C8 C12 117.1(5) . . ?
N4 C8 C7 121.8(5) . . ?
C12 C8 C7 121.0(5) . . ?
C10 C9 C7 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C7 C9 H9 119.5 . . ?
C9 C10 C11 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 N5 129.0(5) . . ?
C11 C12 C8 119.2(5) . . ?
N5 C12 C8 111.6(5) . . ?
O1 C13 N5 129.2(5) . . ?
O1 C13 C14 121.3(5) . . ?
N5 C13 C14 109.4(5) . . ?
N6 C14 C17 121.1(5) . . ?
N6 C14 C13 115.0(4) . . ?
C17 C14 C13 123.7(5) . . ?
N6 C15 C16 121.3(5) . . ?
N6 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N7 C16 C15 121.6(5) . . ?
N7 C16 C18 117.9(5) . . ?
C15 C16 C18 120.5(5) . . ?
N7 C17 C14 121.9(5) . . ?
N7 C17 H17 119.0 . . ?
C14 C17 H17 119.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 126.1(6) . . ?
O5 C20 C25 113.4(5) . . ?
C21 C20 C25 120.4(6) . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 121.9(7) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.4(7) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 C26 118.2(6) . . ?
C25 C24 C26 121.0(6) . . ?
O3 C25 C24 125.1(5) . . ?
O3 C25 C20 117.1(5) . . ?
C24 C25 C20 117.7(6) . . ?
N9 C26 C24 126.3(6) . . ?
N9 C26 H26 116.8 . . ?
C24 C26 H26 116.8 . . ?
C28 C27 N9 108.4(6) . . ?
C28 C27 H27A 110.0 . . ?
N9 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
N9 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
N8 C28 C27 108.0(6) . . ?
N8 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
N8 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
N8 C29 C30 126.8(7) . . ?
N8 C29 H29 116.6 . . ?
C30 C29 H29 116.6 . . ?
C35 C30 C31 119.4(9) . . ?
C35 C30 C29 121.9(7) . . ?
C31 C30 C29 118.5(8) . . ?
C32 C31 C30 120.2(9) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.7(9) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 118.8(10) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
O4 C34 C33 124.0(8) . . ?
O4 C34 C35 114.4(6) . . ?
C33 C34 C35 121.6(8) . . ?
O2 C35 C34 117.9(6) . . ?
O2 C35 C30 123.8(7) . . ?
C34 C35 C30 118.3(7) . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 C39 159(3) . . ?
N5 Fe1 C1 95.3(2) . . ?
N5 Fe1 C3 177.5(2) . . ?
C1 Fe1 C3 87.2(2) . . ?
N5 Fe1 C2 91.7(2) . . ?
C1 Fe1 C2 173.0(2) . . ?
C3 Fe1 C2 85.9(2) . . ?
N5 Fe1 N6 82.10(18) . . ?
C1 Fe1 N6 86.36(19) . . ?
C3 Fe1 N6 97.9(2) . . ?
C2 Fe1 N6 93.6(2) . . ?
N5 Fe1 N4 83.47(18) . . ?
C1 Fe1 N4 90.38(19) . . ?
C3 Fe1 N4 96.8(2) . . ?
C2 Fe1 N4 91.5(2) . . ?
N6 Fe1 N4 164.85(18) . . ?
O2 Mn1 O3 93.21(17) . . ?
O2 Mn1 N9 174.5(2) . . ?
O3 Mn1 N9 92.3(2) . . ?
O2 Mn1 N8 91.8(2) . . ?
O3 Mn1 N8 174.6(2) . . ?
N9 Mn1 N8 82.7(3) . . ?
O2 Mn1 O6 92.17(16) . . ?
O3 Mn1 O6 92.09(15) . . ?
N9 Mn1 O6 87.62(17) . . ?
N8 Mn1 O6 85.67(18) . . ?
O2 Mn1 N1 90.46(18) . . ?
O3 Mn1 N1 93.66(16) . . ?
N9 Mn1 N1 89.19(19) . . ?
N8 Mn1 N1 88.34(19) . . ?
O6 Mn1 N1 173.53(15) . . ?
C1 N1 Mn1 159.3(5) . . ?
C4 N4 C8 118.5(5) . . ?
C4 N4 Fe1 130.1(4) . . ?
C8 N4 Fe1 111.3(3) . . ?
C13 N5 C12 124.3(5) . . ?
C13 N5 Fe1 119.1(3) . . ?
C12 N5 Fe1 116.3(4) . . ?
C15 N6 C14 117.1(4) . . ?
C15 N6 Fe1 129.1(4) . . ?
C14 N6 Fe1 113.4(3) . . ?
C17 N7 C16 116.9(5) . . ?
C29 N8 C28 122.0(7) . . ?
C29 N8 Mn1 125.0(5) . . ?
C28 N8 Mn1 113.0(6) . . ?
C26 N9 C27 120.9(6) . . ?
C26 N9 Mn1 126.1(4) . . ?
C27 N9 Mn1 113.0(5) . . ?
C35 O2 Mn1 128.9(4) . . ?
C25 O3 Mn1 128.8(3) . . ?
C34 O4 C36 117.9(6) . . ?
C20 O5 C19 117.5(5) . . ?
Mn1 O6 H6Y 126.9 . . ?
Mn1 O6 H6X 119.6 . . ?
H6Y O6 H6X 90.1 . . ?
H1Y O1W H1X 98.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.098


_database_code_depnum_ccdc_archive 'CCDC 1012518'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 Fe Mn N9 O6'
_chemical_formula_sum            'C37 H33 Fe Mn N9 O6'
_chemical_formula_weight         810.51

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.985(3)
_cell_length_b                   14.249(4)
_cell_length_c                   22.419(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.528(4)
_cell_angle_gamma                90.00
_cell_volume                     3810.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17856
_cell_measurement_theta_min      3.2356
_cell_measurement_theta_max      28.4569

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29140
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7447
_reflns_number_gt                4623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0588P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7447
_refine_ls_number_parameters     518
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
C1 C 0.1904(3) 0.9691(2) 0.15500(13) 0.0403(8) Uani 1 1 d . . .
C2 C 0.0237(3) 1.0366(3) 0.21555(16) 0.0515(9) Uani 1 1 d . . .
C3 C -0.0755(3) 0.8697(3) 0.21995(15) 0.0532(9) Uani 1 1 d . . .
C4 C 0.3453(4) 0.9436(3) 0.38941(18) 0.0898(15) Uani 1 1 d . . .
H4A H 0.3284 0.9212 0.4279 0.135 Uiso 1 1 calc R . .
H4B H 0.3198 1.0072 0.3841 0.135 Uiso 1 1 calc R . .
H4C H 0.4248 0.9411 0.3870 0.135 Uiso 1 1 calc R . .
C5 C 0.2873(3) 0.8833(2) 0.34134(14) 0.0542(10) Uani 1 1 d . . .
C6 C 0.2077(3) 0.9231(2) 0.29920(13) 0.0479(8) Uani 1 1 d . . .
H6 H 0.1884 0.9860 0.3024 0.057 Uiso 1 1 calc R . .
C7 C 0.2646(3) 0.7426(3) 0.29480(14) 0.0552(10) Uani 1 1 d . . .
H7 H 0.2811 0.6790 0.2927 0.066 Uiso 1 1 calc R . .
C8 C 0.1900(3) 0.7809(2) 0.25165(13) 0.0420(8) Uani 1 1 d . . .
C9 C 0.1442(3) 0.7295(2) 0.19694(14) 0.0474(9) Uani 1 1 d . . .
C10 C 0.0416(3) 0.7682(2) 0.10074(14) 0.0484(9) Uani 1 1 d . . .
C11 C 0.0499(4) 0.6882(3) 0.06973(16) 0.0757(13) Uani 1 1 d . . .
H11 H 0.0896 0.6378 0.0875 0.091 Uiso 1 1 calc R . .
C12 C -0.0009(4) 0.6797(3) 0.01062(18) 0.0921(16) Uani 1 1 d . . .
H12 H 0.0055 0.6236 -0.0100 0.110 Uiso 1 1 calc R . .
C13 C -0.0591(3) 0.7523(3) -0.01655(17) 0.0746(12) Uani 1 1 d . . .
H13 H -0.0915 0.7457 -0.0557 0.090 Uiso 1 1 calc R . .
C14 C -0.0706(3) 0.8364(3) 0.01364(15) 0.0523(9) Uani 1 1 d . . .
C15 C -0.0195(3) 0.8441(2) 0.07304(14) 0.0428(8) Uani 1 1 d . . .
C16 C -0.0821(3) 0.9961(3) 0.08097(16) 0.0521(9) Uani 1 1 d . . .
H16 H -0.0866 1.0511 0.1030 0.063 Uiso 1 1 calc R . .
C17 C -0.1355(3) 0.9925(3) 0.02267(17) 0.0593(11) Uani 1 1 d . . .
H17 H -0.1747 1.0445 0.0067 0.071 Uiso 1 1 calc R . .
C18 C -0.1305(3) 0.9146(3) -0.01026(16) 0.0566(10) Uani 1 1 d . . .
H18 H -0.1666 0.9122 -0.0489 0.068 Uiso 1 1 calc R . .
C19 C 0.2934(3) 1.2653(3) -0.08822(18) 0.0777(13) Uani 1 1 d . . .
H19A H 0.2330 1.3020 -0.0752 0.117 Uiso 1 1 calc R . .
H19B H 0.2654 1.2260 -0.1211 0.117 Uiso 1 1 calc R . .
H19C H 0.3500 1.3063 -0.1009 0.117 Uiso 1 1 calc R . .
C20 C 0.3864(3) 1.2507(3) 0.01138(15) 0.0513(9) Uani 1 1 d . . .
C21 C 0.4032(4) 1.3455(3) 0.01864(19) 0.0735(12) Uani 1 1 d . . .
H21 H 0.3801 1.3864 -0.0125 0.088 Uiso 1 1 calc R . .
C22 C 0.4544(4) 1.3805(3) 0.0722(2) 0.0855(14) Uani 1 1 d . . .
H22 H 0.4659 1.4448 0.0766 0.103 Uiso 1 1 calc R . .
C23 C 0.4877(4) 1.3220(3) 0.1181(2) 0.0736(12) Uani 1 1 d . . .
H23 H 0.5222 1.3464 0.1537 0.088 Uiso 1 1 calc R . .
C24 C 0.4706(3) 1.2248(3) 0.11236(16) 0.0522(9) Uani 1 1 d . . .
C25 C 0.4203(3) 1.1880(3) 0.05815(15) 0.0466(8) Uani 1 1 d . A .
C26 C 0.5104(3) 1.1665(3) 0.16243(15) 0.0592(10) Uani 1 1 d . A .
H26 H 0.5441 1.1967 0.1963 0.071 Uiso 1 1 calc R . .
C28 C 0.5216(14) 1.0292(16) 0.2238(8) 0.076(5) Uani 0.491(6) 1 d P A 1
H28A H 0.4529 1.0275 0.2433 0.091 Uiso 0.491(6) 1 calc PR A 1
H28B H 0.5792 1.0608 0.2498 0.091 Uiso 0.491(6) 1 calc PR A 1
C27' C 0.5730(13) 1.0179(14) 0.2124(7) 0.071(4) Uani 0.491(6) 1 d P A 2
H27' H 0.6397 1.0019 0.1925 0.086 Uiso 0.491(6) 1 d PR A 2
C27 C 0.5598(13) 0.9276(15) 0.2076(7) 0.072(4) Uani 0.509(6) 1 d P A 1
H27 H 0.6349 0.9295 0.1937 0.086 Uiso 0.509(6) 1 d PR A 1
C28' C 0.5073(16) 0.9357(19) 0.2208(8) 0.101(6) Uani 0.509(6) 1 d P A 2
H28C H 0.5629 0.8947 0.2414 0.121 Uiso 0.509(6) 1 d PR A 2
H28D H 0.4435 0.9386 0.2443 0.121 Uiso 0.509(6) 1 d PR A 2
C29 C 0.4562(3) 0.8064(3) 0.15054(19) 0.0694(12) Uani 1 1 d U A .
H29 H 0.4774 0.7663 0.1824 0.083 Uiso 1 1 calc R . .
C30 C 0.4010(3) 0.7646(3) 0.09761(19) 0.0636(10) Uani 1 1 d U . .
C31 C 0.3843(4) 0.6660(3) 0.0978(3) 0.0933(16) Uani 1 1 d . . .
H31 H 0.4062 0.6314 0.1322 0.112 Uiso 1 1 calc R . .
C32 C 0.3365(5) 0.6221(4) 0.0483(3) 0.112(2) Uani 1 1 d . . .
H32 H 0.3265 0.5574 0.0486 0.135 Uiso 1 1 calc R . .
C33 C 0.3023(4) 0.6728(3) -0.0031(3) 0.0940(15) Uani 1 1 d . . .
H33 H 0.2677 0.6418 -0.0364 0.113 Uiso 1 1 calc R . .
C34 C 0.3187(3) 0.7678(3) -0.0054(2) 0.0662(11) Uani 1 1 d . . .
C35 C 0.3688(3) 0.8163(3) 0.04533(17) 0.0536(9) Uani 1 1 d . A .
C36 C 0.2306(4) 0.7796(3) -0.1055(2) 0.0919(15) Uani 1 1 d . . .
H36A H 0.2750 0.7293 -0.1192 0.138 Uiso 1 1 calc R . .
H36B H 0.2172 0.8254 -0.1368 0.138 Uiso 1 1 calc R . .
H36C H 0.1604 0.7553 -0.0951 0.138 Uiso 1 1 calc R . .
C37 C 0.5691(9) 0.8681(8) 0.2642(4) 0.101(4) Uani 0.491(6) 1 d P A 1
H37A H 0.5960 0.9019 0.2997 0.152 Uiso 0.491(6) 1 d PR A 1
H37B H 0.6195 0.8175 0.2579 0.152 Uiso 0.491(6) 1 d PR A 1
H37C H 0.4960 0.8433 0.2688 0.152 Uiso 0.491(6) 1 d PR A 1
C37' C 0.6190(10) 1.0703(8) 0.2667(4) 0.115(4) Uani 0.509(6) 1 d P A 2
H37D H 0.6833 1.1049 0.2564 0.172 Uiso 0.509(6) 1 d PR A 2
H37E H 0.6424 1.0233 0.2959 0.172 Uiso 0.509(6) 1 d PR A 2
H37F H 0.5673 1.1124 0.2830 0.172 Uiso 0.509(6) 1 d PR A 2
Fe1 Fe 0.05916(4) 0.91266(3) 0.185495(19) 0.03810(15) Uani 1 1 d . . .
Mn1 Mn 0.43740(4) 0.99508(4) 0.09915(2) 0.04501(16) Uani 1 1 d . A .
N1 N 0.2700(3) 0.9986(2) 0.13796(13) 0.0573(8) Uani 1 1 d . . .
N2 N 0.0048(3) 1.1082(3) 0.23447(18) 0.0872(12) Uani 1 1 d . . .
N3 N -0.1534(3) 0.8404(3) 0.23830(16) 0.0896(12) Uani 1 1 d . . .
N4 N 0.1593(2) 0.87186(18) 0.25462(10) 0.0390(6) Uani 1 1 d . . .
N5 N 0.0885(2) 0.79108(18) 0.15834(11) 0.0420(7) Uani 1 1 d . . .
N6 N -0.0254(2) 0.92401(19) 0.10586(11) 0.0409(6) Uani 1 1 d . . .
N7 N 0.5036(3) 1.0766(2) 0.16466(12) 0.0593(8) Uani 1 1 d . . .
N8 N 0.4795(3) 0.8942(3) 0.15846(14) 0.0665(9) Uani 1 1 d . . .
N9 N 0.3147(3) 0.7931(2) 0.33975(12) 0.0619(9) Uani 1 1 d . . .
O1 O 0.38348(19) 0.90752(16) 0.04039(10) 0.0516(6) Uani 1 1 d . . .
O2 O 0.40351(18) 1.09748(16) 0.04815(9) 0.0471(6) Uani 1 1 d . . .
O3 O 0.2892(2) 0.82264(19) -0.05413(13) 0.0701(7) Uani 1 1 d . . .
O4 O 0.3405(2) 1.20797(17) -0.03973(10) 0.0581(6) Uani 1 1 d . . .
O5 O 0.1593(2) 0.64572(17) 0.19037(11) 0.0741(8) Uani 1 1 d . . .
O6 O 0.61292(19) 0.98719(16) 0.07151(10) 0.0541(6) Uani 1 1 d . . .
H6X H 0.6072 1.0187 0.0378 0.065 Uiso 1 1 d R A .
H6Y H 0.6259 0.9389 0.0481 0.065 Uiso 1 1 d 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
C1 N1 1.141(4) . ?
C1 Fe1 1.948(4) . ?
C2 N2 1.137(4) . ?
C2 Fe1 1.952(4) . ?
C3 N3 1.135(4) . ?
C3 Fe1 1.954(4) . ?
C4 C5 1.496(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N9 1.329(4) . ?
C5 C6 1.397(4) . ?
C6 N4 1.325(4) . ?
C6 H6 0.9300 . ?
C7 N9 1.332(4) . ?
C7 C8 1.366(4) . ?
C7 H7 0.9300 . ?
C8 N4 1.350(4) . ?
C8 C9 1.488(4) . ?
C9 O5 1.218(4) . ?
C9 N5 1.362(4) . ?
C10 C11 1.344(5) . ?
C10 N5 1.396(4) . ?
C10 C15 1.416(4) . ?
C11 C12 1.409(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9300 . ?
C14 C18 1.403(5) . ?
C14 C15 1.415(4) . ?
C15 N6 1.361(4) . ?
C16 N6 1.325(4) . ?
C16 C17 1.400(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.338(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O4 1.432(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.365(4) . ?
C20 C21 1.373(5) . ?
C20 C25 1.408(4) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(5) . ?
C24 C26 1.440(5) . ?
C25 O2 1.321(4) . ?
C26 N7 1.285(5) . ?
C26 H26 0.9300 . ?
C28 N7 1.484(19) . ?
C28 C27 1.57(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27' C28' 1.43(3) . ?
C27' C37' 1.487(19) . ?
C27' N7 1.538(16) . ?
C27' H27' 0.9800 . ?
C27 N8 1.47(2) . ?
C27 C37 1.521(19) . ?
C27 H27 0.9800 . ?
C27 H28C 0.8900 . ?
C28' N8 1.52(2) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29 N8 1.290(5) . ?
C29 C30 1.432(6) . ?
C29 H29 0.9300 . ?
C30 C35 1.407(5) . ?
C30 C31 1.419(6) . ?
C31 C32 1.353(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(6) . ?
C33 H33 0.9300 . ?
C34 O3 1.361(5) . ?
C34 C35 1.414(5) . ?
C35 O1 1.317(4) . ?
C36 O3 1.429(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H28C 0.6337 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
Fe1 N5 1.880(3) . ?
Fe1 N4 1.955(2) . ?
Fe1 N6 1.973(2) . ?
Mn1 O2 1.874(2) . ?
Mn1 O1 1.883(2) . ?
Mn1 N7 1.978(3) . ?
Mn1 N8 1.990(3) . ?
Mn1 O6 2.252(2) . ?
Mn1 N1 2.264(3) . ?
O6 H6X 0.8763 . ?
O6 H6Y 0.8881 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe1 176.9(3) . . ?
N2 C2 Fe1 178.1(4) . . ?
N3 C3 Fe1 176.3(4) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N9 C5 C6 121.9(3) . . ?
N9 C5 C4 118.5(3) . . ?
C6 C5 C4 119.6(3) . . ?
N4 C6 C5 120.5(3) . . ?
N4 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N9 C7 C8 122.4(3) . . ?
N9 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
N4 C8 C7 120.8(3) . . ?
N4 C8 C9 115.7(3) . . ?
C7 C8 C9 123.4(3) . . ?
O5 C9 N5 128.6(3) . . ?
O5 C9 C8 122.3(3) . . ?
N5 C9 C8 109.0(3) . . ?
C11 C10 N5 129.3(3) . . ?
C11 C10 C15 118.8(3) . . ?
N5 C10 C15 111.9(3) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C18 124.7(3) . . ?
C13 C14 C15 118.1(3) . . ?
C18 C14 C15 117.2(3) . . ?
N6 C15 C14 122.2(3) . . ?
N6 C15 C10 117.0(3) . . ?
C14 C15 C10 120.8(3) . . ?
N6 C16 C17 122.3(4) . . ?
N6 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C14 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C14 C18 H18 120.1 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 125.5(3) . . ?
O4 C20 C25 114.0(3) . . ?
C21 C20 C25 120.5(4) . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 C26 117.6(4) . . ?
C25 C24 C26 122.7(3) . . ?
O2 C25 C24 123.9(3) . . ?
O2 C25 C20 117.7(3) . . ?
C24 C25 C20 118.4(3) . . ?
N7 C26 C24 126.0(3) . . ?
N7 C26 H26 117.0 . . ?
C24 C26 H26 117.0 . . ?
N7 C28 C27 103.5(11) . . ?
N7 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
N7 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.0 . . ?
C28' C27' C37' 118.0(13) . . ?
C28' C27' N7 105.6(12) . . ?
C37' C27' N7 115.4(13) . . ?
C28' C27' H27' 110.6 . . ?
C37' C27' H27' 103.6 . . ?
N7 C27' H27' 102.6 . . ?
C28' C27' H27 69.7 . . ?
C37' C27' H27 118.9 . . ?
N7 C27' H27 119.8 . . ?
N8 C27 C37 115.8(14) . . ?
N8 C27 C28 106.7(11) . . ?
C37 C27 C28 108.6(13) . . ?
N8 C27 H27' 116.7 . . ?
C37 C27 H27' 126.1 . . ?
C28 C27 H27' 66.8 . . ?
N8 C27 H27 109.1 . . ?
C37 C27 H27 106.5 . . ?
C28 C27 H27 110.1 . . ?
N8 C27 H28C 116.0 . . ?
C28 C27 H28C 106.1 . . ?
H27' C27 H28C 126.4 . . ?
H27 C27 H28C 108.7 . . ?
C27' C28' N8 105.7(12) . . ?
C27' C28' H28C 101.2 . . ?
N8 C28' H28C 106.4 . . ?
C27' C28' H28D 120.6 . . ?
N8 C28' H28D 113.6 . . ?
H28C C28' H28D 108.0 . . ?
N8 C29 C30 126.5(4) . . ?
N8 C29 H29 116.8 . . ?
C30 C29 H29 116.8 . . ?
C35 C30 C31 119.6(4) . . ?
C35 C30 C29 122.7(4) . . ?
C31 C30 C29 117.6(4) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
O3 C34 C33 124.7(4) . . ?
O3 C34 C35 115.0(3) . . ?
C33 C34 C35 120.3(4) . . ?
O1 C35 C30 124.0(4) . . ?
O1 C35 C34 117.6(3) . . ?
C30 C35 C34 118.4(4) . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 113.9 . . ?
H28C C37 H37A 111.9 . . ?
C27 C37 H37B 106.9 . . ?
H28C C37 H37B 110.8 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 107.5 . . ?
H28C C37 H37C 105.6 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27' C37' H37D 107.8 . . ?
C27' C37' H37E 105.5 . . ?
H37D C37' H37E 109.5 . . ?
C27' C37' H37F 115.0 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
N5 Fe1 C1 94.83(13) . . ?
N5 Fe1 C2 177.54(14) . . ?
C1 Fe1 C2 87.60(14) . . ?
N5 Fe1 C3 91.53(14) . . ?
C1 Fe1 C3 173.62(15) . . ?
C2 Fe1 C3 86.04(16) . . ?
N5 Fe1 N4 82.14(10) . . ?
C1 Fe1 N4 86.90(11) . . ?
C2 Fe1 N4 97.65(13) . . ?
C3 Fe1 N4 93.51(12) . . ?
N5 Fe1 N6 83.01(11) . . ?
C1 Fe1 N6 90.60(11) . . ?
C2 Fe1 N6 97.36(13) . . ?
C3 Fe1 N6 90.66(12) . . ?
N4 Fe1 N6 164.66(11) . . ?
O2 Mn1 O1 92.83(10) . . ?
O2 Mn1 N7 92.51(12) . . ?
O1 Mn1 N7 174.14(12) . . ?
O2 Mn1 N8 175.04(13) . . ?
O1 Mn1 N8 92.11(13) . . ?
N7 Mn1 N8 82.53(15) . . ?
O2 Mn1 O6 91.39(9) . . ?
O1 Mn1 O6 92.36(9) . . ?
N7 Mn1 O6 85.12(11) . . ?
N8 Mn1 O6 87.96(11) . . ?
O2 Mn1 N1 93.96(10) . . ?
O1 Mn1 N1 91.52(11) . . ?
N7 Mn1 N1 90.50(12) . . ?
N8 Mn1 N1 86.35(12) . . ?
O6 Mn1 N1 173.23(9) . . ?
C1 N1 Mn1 157.0(3) . . ?
C6 N4 C8 117.7(3) . . ?
C6 N4 Fe1 128.6(2) . . ?
C8 N4 Fe1 113.3(2) . . ?
C9 N5 C10 124.5(3) . . ?
C9 N5 Fe1 118.9(2) . . ?
C10 N5 Fe1 116.3(2) . . ?
C16 N6 C15 118.2(3) . . ?
C16 N6 Fe1 130.0(3) . . ?
C15 N6 Fe1 111.8(2) . . ?
C26 N7 C28 118.9(9) . . ?
C26 N7 C27' 122.5(8) . . ?
C26 N7 Mn1 125.4(3) . . ?
C28 N7 Mn1 114.2(9) . . ?
C27' N7 Mn1 110.4(7) . . ?
C29 N8 C27 122.3(8) . . ?
C29 N8 C28' 121.8(9) . . ?
C29 N8 Mn1 124.8(3) . . ?
C27 N8 Mn1 111.9(8) . . ?
C28' N8 Mn1 110.6(9) . . ?
C5 N9 C7 116.6(3) . . ?
C35 O1 Mn1 129.4(2) . . ?
C25 O2 Mn1 129.5(2) . . ?
C34 O3 C36 118.1(3) . . ?
C20 O4 C19 118.7(3) . . ?
Mn1 O6 H6X 102.4 . . ?
Mn1 O6 H6Y 115.0 . . ?
H6X O6 H6Y 83.7 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.061

_database_code_depnum_ccdc_archive 'CCDC 1012519'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 Fe Mn N9 O6'
_chemical_formula_sum            'C36 H31 Fe Mn N9 O6'
_chemical_formula_weight         796.49

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   11.415(5)
_cell_length_b                   13.273(5)
_cell_length_c                   14.081(6)
_cell_angle_alpha                65.735(4)
_cell_angle_beta                 67.531(4)
_cell_angle_gamma                71.710(5)
_cell_volume                     1765.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18845
_cell_measurement_theta_min      3.2548
_cell_measurement_theta_max      28.7548

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             818
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9765
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5796
_reflns_number_gt                4125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0400P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5796
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
C1 C 0.0545(5) 0.4079(4) 0.2275(4) 0.0322(12) Uani 1 1 d . . .
C2 C -0.0023(6) 0.6171(5) 0.0925(4) 0.0349(13) Uani 1 1 d . . .
C3 C 0.1973(5) 0.6858(4) 0.0733(4) 0.0306(11) Uani 1 1 d . . .
C4 C 0.3270(7) 0.4547(5) -0.2279(4) 0.0499(16) Uani 1 1 d . . .
H4A H 0.4102 0.4462 -0.2800 0.075 Uiso 1 1 calc R . .
H4B H 0.2795 0.5291 -0.2536 0.075 Uiso 1 1 calc R . .
H4C H 0.2806 0.4005 -0.2184 0.075 Uiso 1 1 calc R . .
C5 C 0.2420(5) 0.4824(4) -0.0453(4) 0.0335(12) Uani 1 1 d . . .
H5 H 0.1636 0.5182 -0.0603 0.040 Uiso 1 1 calc R . .
C6 C 0.3437(6) 0.4362(5) -0.1204(4) 0.0402(14) Uani 1 1 d . . .
C7 C 0.4656(6) 0.3665(5) -0.0040(4) 0.0413(13) Uani 1 1 d . . .
H7 H 0.5407 0.3236 0.0142 0.050 Uiso 1 1 calc R . .
C8 C 0.3695(5) 0.4172(4) 0.0682(4) 0.0322(12) Uani 1 1 d . . .
C9 C 0.3838(6) 0.4135(4) 0.1718(4) 0.0354(13) Uani 1 1 d . . .
C10 C 0.2597(5) 0.4971(4) 0.3154(4) 0.0318(12) Uani 1 1 d . . .
C11 C 0.3466(6) 0.4672(4) 0.3729(4) 0.0363(13) Uani 1 1 d . . .
H11 H 0.4274 0.4241 0.3520 0.044 Uiso 1 1 calc R . .
C12 C 0.3124(6) 0.5022(5) 0.4636(4) 0.0396(13) Uani 1 1 d . . .
H12 H 0.3719 0.4815 0.5017 0.047 Uiso 1 1 calc R . .
C13 C 0.1952(6) 0.5652(4) 0.4972(4) 0.0380(14) Uani 1 1 d . . .
H13 H 0.1754 0.5858 0.5580 0.046 Uiso 1 1 calc R . .
C14 C 0.1025(5) 0.5999(4) 0.4392(4) 0.0316(12) Uani 1 1 d . . .
C15 C 0.1375(5) 0.5637(4) 0.3486(4) 0.0317(12) Uani 1 1 d . . .
C16 C -0.0582(6) 0.6584(5) 0.3129(4) 0.0382(13) Uani 1 1 d . . .
H16 H -0.1136 0.6793 0.2711 0.046 Uiso 1 1 calc R . .
C17 C -0.0979(6) 0.6974(5) 0.4010(4) 0.0391(13) Uani 1 1 d . . .
H17 H -0.1783 0.7432 0.4164 0.047 Uiso 1 1 calc R . .
C18 C -0.0193(6) 0.6687(5) 0.4643(4) 0.0380(13) Uani 1 1 d . . .
H18 H -0.0457 0.6941 0.5231 0.046 Uiso 1 1 calc R . .
C19 C -0.2049(8) 0.1632(6) 0.7849(4) 0.067(2) Uani 1 1 d . . .
H19A H -0.2461 0.2396 0.7801 0.101 Uiso 1 1 calc R . .
H19B H -0.1253 0.1466 0.8013 0.101 Uiso 1 1 calc R . .
H19C H -0.2607 0.1133 0.8414 0.101 Uiso 1 1 calc R . .
C20 C -0.2817(8) 0.1784(5) 0.6426(4) 0.0495(18) Uani 1 1 d . . .
C21 C -0.4100(8) 0.2006(5) 0.6999(5) 0.060(2) Uani 1 1 d . . .
H21 H -0.4326 0.1969 0.7719 0.072 Uiso 1 1 calc R . .
C22 C -0.5053(8) 0.2286(5) 0.6503(5) 0.063(2) Uani 1 1 d . . .
H22 H -0.5915 0.2423 0.6898 0.075 Uiso 1 1 calc R . .
C23 C -0.4736(7) 0.2363(5) 0.5427(5) 0.0539(17) Uani 1 1 d . . .
H23 H -0.5385 0.2554 0.5104 0.065 Uiso 1 1 calc R . .
C24 C -0.3430(6) 0.2153(4) 0.4818(4) 0.0419(15) Uani 1 1 d . . .
C25 C -0.2435(7) 0.1859(4) 0.5299(4) 0.0423(15) Uani 1 1 d . . .
C26 C -0.3147(7) 0.2248(4) 0.3694(4) 0.0412(14) Uani 1 1 d . . .
H26 H -0.3843 0.2478 0.3416 0.049 Uiso 1 1 calc R . .
C27 C -0.1861(6) 0.2196(5) 0.1908(4) 0.0412(14) Uani 1 1 d . . .
H27A H -0.1713 0.2948 0.1438 0.049 Uiso 1 1 calc R . .
H27B H -0.2631 0.2087 0.1852 0.049 Uiso 1 1 calc R . .
C28 C -0.0720(6) 0.1334(5) 0.1581(4) 0.0405(14) Uani 1 1 d . . .
H28A H -0.0960 0.0600 0.1897 0.049 Uiso 1 1 calc R . .
H28B H -0.0429 0.1528 0.0794 0.049 Uiso 1 1 calc R . .
C29 C 0.1495(6) 0.1212(5) 0.1385(4) 0.0413(14) Uani 1 1 d . . .
H29 H 0.1664 0.1209 0.0686 0.050 Uiso 1 1 calc R . .
C30 C 0.2584(6) 0.1111(5) 0.1724(4) 0.0430(14) Uani 1 1 d . . .
C31 C 0.3808(7) 0.1062(5) 0.0966(5) 0.0528(16) Uani 1 1 d . . .
H31 H 0.3891 0.1131 0.0259 0.063 Uiso 1 1 calc R . .
C32 C 0.4889(8) 0.0912(6) 0.1251(7) 0.065(2) Uani 1 1 d . . .
H32 H 0.5699 0.0883 0.0741 0.079 Uiso 1 1 calc R . .
C33 C 0.4764(8) 0.0803(6) 0.2319(7) 0.071(2) Uani 1 1 d . A .
H33 H 0.5492 0.0713 0.2513 0.085 Uiso 1 1 calc R . .
C34 C 0.3568(8) 0.0830(5) 0.3079(6) 0.0580(19) Uani 1 1 d . . .
C35 C 0.2439(6) 0.0994(4) 0.2810(5) 0.0438(15) Uani 1 1 d . A .
C36 C 0.4128(12) 0.0481(11) 0.4707(12) 0.050(4) Uani 0.479(13) 1 d P A 1
H36D H 0.4666 0.1039 0.4313 0.075 Uiso 0.479(13) 1 calc PR A 1
H36E H 0.4621 -0.0230 0.4630 0.075 Uiso 0.479(13) 1 calc PR A 1
H36F H 0.3813 0.0413 0.5463 0.075 Uiso 0.479(13) 1 calc PR A 1
C36' C 0.3298(11) 0.1632(9) 0.4266(9) 0.042(3) Uani 0.521(13) 1 d P A 2
H36A H 0.3175 0.1460 0.5026 0.064 Uiso 0.521(13) 1 calc PR A 2
H36B H 0.2504 0.2038 0.4097 0.064 Uiso 0.521(13) 1 calc PR A 2
H36C H 0.3953 0.2083 0.3839 0.064 Uiso 0.521(13) 1 calc PR A 2
Fe1 Fe 0.13773(8) 0.54121(6) 0.15884(5) 0.0307(2) Uani 1 1 d . . .
Mn1 Mn -0.03530(9) 0.15299(7) 0.34043(6) 0.0393(3) Uani 1 1 d . A .
N1 N 0.0054(5) 0.3307(4) 0.2647(3) 0.0431(12) Uani 1 1 d . . .
N2 N -0.0847(5) 0.6685(4) 0.0534(4) 0.0463(13) Uani 1 1 d . . .
N3 N 0.2281(5) 0.7711(4) 0.0239(3) 0.0380(11) Uani 1 1 d . . .
N4 N 0.0543(4) 0.5934(4) 0.2870(3) 0.0298(10) Uani 1 1 d . . .
N5 N 0.2748(4) 0.4751(3) 0.2219(3) 0.0316(10) Uani 1 1 d . . .
N6 N 0.2568(4) 0.4754(4) 0.0470(3) 0.0344(11) Uani 1 1 d . . .
N7 N -0.2016(5) 0.2043(4) 0.3043(3) 0.0383(12) Uani 1 1 d . . .
N8 N 0.0324(5) 0.1304(4) 0.1968(3) 0.0368(11) Uani 1 1 d . . .
N9 N 0.4534(5) 0.3775(4) -0.0995(4) 0.0441(12) Uani 1 1 d . . .
O1 O 0.4812(4) 0.3638(3) 0.2004(3) 0.0438(10) Uani 1 1 d . . .
O2 O -0.1187(4) 0.1669(3) 0.4799(3) 0.0429(10) Uani 1 1 d . . .
O3 O 0.1319(4) 0.1001(3) 0.3590(3) 0.0490(11) Uani 1 1 d . . .
O4 O -0.1790(5) 0.1485(3) 0.6822(3) 0.0551(13) Uani 1 1 d . . .
O5 O 0.3092(15) 0.0799(12) 0.4291(12) 0.046(3) Uani 0.521(13) 1 d P A 1
O5' O 0.3693(14) 0.0601(11) 0.4019(10) 0.033(3) Uani 0.479(13) 1 d P A 2
O6 O -0.0754(5) -0.0256(3) 0.4083(3) 0.0509(12) Uani 1 1 d . . .
H1Y H -0.0107 -0.0799 0.4293 0.076 Uiso 1 1 d R A .
H1X H -0.1152 -0.0371 0.4875 0.076 Uiso 1 1 d 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
C1 N1 1.155(6) . ?
C1 Fe1 1.979(5) . ?
C2 N2 1.157(7) . ?
C2 Fe1 1.949(6) . ?
C3 N3 1.142(6) . ?
C3 Fe1 1.972(5) . ?
C4 C6 1.508(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N6 1.337(6) . ?
C5 C6 1.410(8) . ?
C5 H5 0.9300 . ?
C6 N9 1.320(8) . ?
C7 N9 1.348(7) . ?
C7 C8 1.392(7) . ?
C7 H7 0.9300 . ?
C8 N6 1.350(7) . ?
C8 C9 1.507(7) . ?
C9 O1 1.223(7) . ?
C9 N5 1.372(7) . ?
C10 C11 1.379(7) . ?
C10 N5 1.399(6) . ?
C10 C15 1.419(8) . ?
C11 C12 1.411(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.430(7) . ?
C13 H13 0.9300 . ?
C14 C18 1.408(8) . ?
C14 C15 1.418(7) . ?
C15 N4 1.386(6) . ?
C16 N4 1.316(7) . ?
C16 C17 1.401(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O4 1.444(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.367(8) . ?
C20 C21 1.379(10) . ?
C20 C25 1.445(7) . ?
C21 C22 1.386(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.412(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(8) . ?
C24 C26 1.448(7) . ?
C25 O2 1.319(7) . ?
C26 N7 1.288(8) . ?
C26 H26 0.9300 . ?
C27 N7 1.472(6) . ?
C27 C28 1.502(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N8 1.472(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N8 1.271(7) . ?
C29 C30 1.445(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.399(9) . ?
C30 C35 1.420(8) . ?
C31 C32 1.372(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(11) . ?
C33 H33 0.9300 . ?
C34 O5' 1.285(15) . ?
C34 C35 1.407(9) . ?
C34 O5 1.567(16) . ?
C35 O3 1.330(7) . ?
C36 O5 1.390(17) . ?
C36 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 0.9600 . ?
C36' O5' 1.442(15) . ?
C36' H36A 0.9600 . ?
C36' H36B 0.9600 . ?
C36' H36C 0.9600 . ?
Fe1 N5 1.889(4) . ?
Fe1 N6 1.960(4) . ?
Fe1 N4 1.986(4) . ?
Mn1 O2 1.886(4) . ?
Mn1 O3 1.895(5) . ?
Mn1 N8 1.984(4) . ?
Mn1 N7 1.992(5) . ?
Mn1 N1 2.271(5) . ?
Mn1 O6 2.286(4) . ?
O6 H1Y 0.9000 . ?
O6 H1X 0.9952 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe1 178.0(4) . . ?
N2 C2 Fe1 175.6(4) . . ?
N3 C3 Fe1 178.0(5) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C5 C6 120.8(5) . . ?
N6 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N9 C6 C5 121.9(5) . . ?
N9 C6 C4 119.0(5) . . ?
C5 C6 C4 119.1(6) . . ?
N9 C7 C8 122.1(6) . . ?
N9 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
N6 C8 C7 120.6(5) . . ?
N6 C8 C9 116.0(5) . . ?
C7 C8 C9 123.4(5) . . ?
O1 C9 N5 128.4(5) . . ?
O1 C9 C8 122.6(5) . . ?
N5 C9 C8 109.0(5) . . ?
C11 C10 N5 129.2(5) . . ?
C11 C10 C15 118.8(4) . . ?
N5 C10 C15 111.9(5) . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C18 C14 C15 118.0(5) . . ?
C18 C14 C13 124.8(5) . . ?
C15 C14 C13 117.2(5) . . ?
N4 C15 C14 121.4(5) . . ?
N4 C15 C10 116.7(4) . . ?
C14 C15 C10 121.8(5) . . ?
N4 C16 C17 122.7(5) . . ?
N4 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C14 119.0(5) . . ?
C17 C18 H18 120.5 . . ?
C14 C18 H18 120.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 126.0(5) . . ?
O4 C20 C25 112.8(6) . . ?
C21 C20 C25 121.2(6) . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 C26 121.3(6) . . ?
C23 C24 C26 118.1(6) . . ?
O2 C25 C24 125.5(5) . . ?
O2 C25 C20 117.4(6) . . ?
C24 C25 C20 117.1(6) . . ?
N7 C26 C24 125.8(6) . . ?
N7 C26 H26 117.1 . . ?
C24 C26 H26 117.1 . . ?
N7 C27 C28 106.9(4) . . ?
N7 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
N7 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
N8 C28 C27 108.9(4) . . ?
N8 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
N8 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N8 C29 C30 125.1(5) . . ?
N8 C29 H29 117.4 . . ?
C30 C29 H29 117.4 . . ?
C31 C30 C35 120.4(6) . . ?
C31 C30 C29 117.9(5) . . ?
C35 C30 C29 121.5(6) . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O5' C34 C33 109.7(9) . . ?
O5' C34 C35 128.5(9) . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 O5 133.1(8) . . ?
C35 C34 O5 105.2(8) . . ?
O3 C35 C34 118.2(5) . . ?
O3 C35 C30 124.5(5) . . ?
C34 C35 C30 117.3(6) . . ?
O5' C36' H36A 109.5 . . ?
O5' C36' H36B 109.5 . . ?
H36A C36' H36B 109.5 . . ?
O5' C36' H36C 109.5 . . ?
H36A C36' H36C 109.5 . . ?
H36B C36' H36C 109.5 . . ?
N5 Fe1 C2 177.01(19) . . ?
N5 Fe1 N6 82.87(19) . . ?
C2 Fe1 N6 98.3(2) . . ?
N5 Fe1 C3 94.44(19) . . ?
C2 Fe1 C3 82.8(2) . . ?
N6 Fe1 C3 90.99(18) . . ?
N5 Fe1 C1 96.5(2) . . ?
C2 Fe1 C1 86.3(2) . . ?
N6 Fe1 C1 88.38(19) . . ?
C3 Fe1 C1 168.9(2) . . ?
N5 Fe1 N4 82.87(18) . . ?
C2 Fe1 N4 95.9(2) . . ?
N6 Fe1 N4 165.70(19) . . ?
C3 Fe1 N4 88.98(18) . . ?
C1 Fe1 N4 94.36(18) . . ?
O2 Mn1 O3 95.19(18) . . ?
O2 Mn1 N8 172.41(18) . . ?
O3 Mn1 N8 90.59(19) . . ?
O2 Mn1 N7 91.63(19) . . ?
O3 Mn1 N7 173.12(18) . . ?
N8 Mn1 N7 82.54(19) . . ?
O2 Mn1 N1 92.95(16) . . ?
O3 Mn1 N1 88.79(17) . . ?
N8 Mn1 N1 92.10(16) . . ?
N7 Mn1 N1 91.84(18) . . ?
O2 Mn1 O6 89.68(15) . . ?
O3 Mn1 O6 92.08(16) . . ?
N8 Mn1 O6 85.18(15) . . ?
N7 Mn1 O6 86.97(16) . . ?
N1 Mn1 O6 177.15(14) . . ?
C1 N1 Mn1 164.1(5) . . ?
C16 N4 C15 118.5(4) . . ?
C16 N4 Fe1 129.7(3) . . ?
C15 N4 Fe1 111.4(3) . . ?
C9 N5 C10 124.3(5) . . ?
C9 N5 Fe1 118.8(3) . . ?
C10 N5 Fe1 116.9(4) . . ?
C5 N6 C8 117.5(5) . . ?
C5 N6 Fe1 129.2(4) . . ?
C8 N6 Fe1 113.3(3) . . ?
C26 N7 C27 120.3(5) . . ?
C26 N7 Mn1 126.3(4) . . ?
C27 N7 Mn1 113.4(4) . . ?
C29 N8 C28 121.5(4) . . ?
C29 N8 Mn1 126.5(4) . . ?
C28 N8 Mn1 111.8(4) . . ?
C6 N9 C7 116.9(5) . . ?
C25 O2 Mn1 128.8(3) . . ?
C35 O3 Mn1 127.0(3) . . ?
C20 O4 C19 116.6(6) . . ?
C36 O5 C34 110.8(12) . . ?
C34 O5' C36' 108.1(11) . . ?
Mn1 O6 H1Y 114.6 . . ?
Mn1 O6 H1X 102.4 . . ?
H1Y O6 H1X 84.5 . . ?

_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.931
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.104


_database_code_depnum_ccdc_archive 'CCDC 1012520'
#######################################################################
#
#                 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
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H64 Fe Mn N8 O4, C2 H3 N, C H4 O, O, H2 O'
_chemical_formula_sum            'C58 H73 Fe Mn N9 O7'
_chemical_formula_weight         1119.04

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   23.328(5)
_cell_length_b                   10.078(2)
_cell_length_c                   26.115(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.04(3)
_cell_angle_gamma                90.00
_cell_volume                     6045(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22650
_cell_measurement_theta_min      2.6773
_cell_measurement_theta_max      28.8799

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2364
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27526
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11571
_reflns_number_gt                9472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0766P)²+1.8109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11571
_refine_ls_number_parameters     700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
C1 C 0.72786(12) 0.3929(3) 0.03195(11) 0.0228(6) Uani 1 1 d . . .
C2 C 0.73895(14) 0.6444(3) 0.04824(13) 0.0302(7) Uani 1 1 d . . .
C3 C 0.65609(13) 0.3527(3) 0.10058(12) 0.0288(7) Uani 1 1 d . . .
C4 C 0.59001(13) 0.5323(3) -0.00827(13) 0.0332(7) Uani 1 1 d . . .
C5 C 0.60347(14) 0.4114(4) -0.03053(13) 0.0372(8) Uani 1 1 d . . .
H5 H 0.6345 0.3604 -0.0140 0.045 Uiso 1 1 calc R . .
C6 C 0.57135(15) 0.3688(4) -0.07606(14) 0.0448(9) Uani 1 1 d . . .
H6 H 0.5805 0.2883 -0.0900 0.054 Uiso 1 1 calc R . .
C7 C 0.52439(16) 0.4444(4) -0.10256(14) 0.0482(9) Uani 1 1 d . . .
H7 H 0.5035 0.4150 -0.1342 0.058 Uiso 1 1 calc R . .
C8 C 0.51010(15) 0.5590(4) -0.08172(14) 0.0471(9) Uani 1 1 d . . .
H8 H 0.4786 0.6074 -0.0989 0.057 Uiso 1 1 calc R . .
C9 C 0.54198(14) 0.6080(4) -0.03408(13) 0.0379(8) Uani 1 1 d . . .
C10 C 0.52668(15) 0.7250(4) -0.01138(15) 0.0455(9) Uani 1 1 d . . .
H10 H 0.4964 0.7772 -0.0285 0.055 Uiso 1 1 calc R . .
C11 C 0.55658(15) 0.7628(4) 0.03650(15) 0.0438(9) Uani 1 1 d . . .
H11 H 0.5458 0.8385 0.0529 0.053 Uiso 1 1 calc R . .
C12 C 0.60356(14) 0.6851(3) 0.06006(13) 0.0338(7) Uani 1 1 d . . .
C13 C 0.63493(13) 0.7181(3) 0.11347(13) 0.0321(7) Uani 1 1 d . . .
C14 C 0.71685(13) 0.6369(3) 0.17657(12) 0.0297(7) Uani 1 1 d . . .
C15 C 0.71436(16) 0.7146(4) 0.21919(14) 0.0454(9) Uani 1 1 d . . .
H15 H 0.6839 0.7746 0.2184 0.055 Uiso 1 1 calc R . .
C16 C 0.75694(16) 0.7050(4) 0.26381(15) 0.0490(10) Uani 1 1 d . . .
H16 H 0.7539 0.7577 0.2924 0.059 Uiso 1 1 calc R . .
C17 C 0.80297(15) 0.6199(3) 0.26633(13) 0.0387(8) Uani 1 1 d . . .
H17 H 0.8307 0.6150 0.2965 0.046 Uiso 1 1 calc R . .
C18 C 0.80841(14) 0.5392(3) 0.22298(12) 0.0298(7) Uani 1 1 d . . .
C19 C 0.76516(13) 0.5476(3) 0.17857(11) 0.0261(7) Uani 1 1 d . . .
C20 C 0.80988(13) 0.3903(3) 0.13510(12) 0.0281(7) Uani 1 1 d . . .
H20 H 0.8111 0.3391 0.1057 0.034 Uiso 1 1 calc R . .
C21 C 0.85469(13) 0.3759(3) 0.17797(12) 0.0308(7) Uani 1 1 d . . .
H21 H 0.8846 0.3157 0.1767 0.037 Uiso 1 1 calc R . .
C22 C 0.85443(14) 0.4502(3) 0.22156(12) 0.0322(7) Uani 1 1 d . . .
H22 H 0.8844 0.4420 0.2500 0.039 Uiso 1 1 calc R . .
C23 C 0.74519(19) 0.4039(5) -0.29648(15) 0.0682(14) Uani 1 1 d . . .
H23A H 0.7240 0.4279 -0.3301 0.102 Uiso 1 1 calc R . .
H23B H 0.7747 0.3402 -0.3005 0.102 Uiso 1 1 calc R . .
H23C H 0.7631 0.4816 -0.2794 0.102 Uiso 1 1 calc R . .
C24 C 0.67572(17) 0.2220(4) -0.29329(14) 0.0513(10) Uani 1 1 d . . .
H24A H 0.6492 0.1813 -0.2738 0.077 Uiso 1 1 calc R . .
H24B H 0.7055 0.1595 -0.2978 0.077 Uiso 1 1 calc R . .
H24C H 0.6550 0.2487 -0.3267 0.077 Uiso 1 1 calc R . .
C25 C 0.6564(2) 0.4450(5) -0.25872(19) 0.0865(17) Uani 1 1 d . . .
H25A H 0.6274 0.4044 -0.2419 0.130 Uiso 1 1 calc R . .
H25B H 0.6386 0.4754 -0.2926 0.130 Uiso 1 1 calc R . .
H25C H 0.6734 0.5189 -0.2384 0.130 Uiso 1 1 calc R . .
C26 C 0.70358(15) 0.3437(3) -0.26394(13) 0.0389(8) Uani 1 1 d . . .
C27 C 0.73486(14) 0.3018(3) -0.20976(12) 0.0316(7) Uani 1 1 d . . .
C28 C 0.70487(13) 0.2348(3) -0.17657(12) 0.0298(7) Uani 1 1 d . . .
H28 H 0.6654 0.2174 -0.1873 0.036 Uiso 1 1 calc R . .
C29 C 0.73228(12) 0.1922(3) -0.12707(11) 0.0259(6) Uani 1 1 d . . .
C30 C 0.79225(12) 0.2176(3) -0.10963(11) 0.0231(6) Uani 1 1 d . . .
C31 C 0.82435(13) 0.2867(3) -0.14321(11) 0.0258(6) Uani 1 1 d . . .
C32 C 0.79391(13) 0.3251(3) -0.19158(12) 0.0295(7) Uani 1 1 d . . .
H32 H 0.8146 0.3699 -0.2136 0.035 Uiso 1 1 calc R . .
C33 C 0.88925(13) 0.3180(3) -0.12564(12) 0.0297(7) Uani 1 1 d . . .
C34 C 0.91473(14) 0.3926(4) -0.16727(14) 0.0416(9) Uani 1 1 d . . .
H34A H 0.9086 0.3419 -0.1989 0.062 Uiso 1 1 calc R . .
H34B H 0.9557 0.4056 -0.1557 0.062 Uiso 1 1 calc R . .
H34C H 0.8959 0.4772 -0.1734 0.062 Uiso 1 1 calc R . .
C35 C 0.89769(15) 0.4039(3) -0.07698(13) 0.0373(8) Uani 1 1 d . . .
H35A H 0.9385 0.4169 -0.0647 0.056 Uiso 1 1 calc R . .
H35B H 0.8806 0.3606 -0.0505 0.056 Uiso 1 1 calc R . .
H35C H 0.8792 0.4883 -0.0850 0.056 Uiso 1 1 calc R . .
C36 C 0.92418(13) 0.1879(3) -0.11511(13) 0.0346(8) Uani 1 1 d . . .
H36A H 0.9195 0.1361 -0.1464 0.052 Uiso 1 1 calc R . .
H36B H 0.9101 0.1385 -0.0884 0.052 Uiso 1 1 calc R . .
H36C H 0.9646 0.2083 -0.1040 0.052 Uiso 1 1 calc R . .
C37 C 0.69737(13) 0.1152(3) -0.09759(12) 0.0282(7) Uani 1 1 d . . .
H37 H 0.6600 0.0928 -0.1139 0.034 Uiso 1 1 calc R . .
C38 C 0.67636(13) -0.0112(3) -0.02411(12) 0.0304(7) Uani 1 1 d . . .
H38A H 0.6866 -0.1037 -0.0275 0.036 Uiso 1 1 calc R . .
H38B H 0.6358 0.0007 -0.0396 0.036 Uiso 1 1 calc R . .
C39 C 0.68626(12) 0.0288(3) 0.03296(12) 0.0274(7) Uani 1 1 d . . .
H39A H 0.6655 0.1103 0.0373 0.033 Uiso 1 1 calc R . .
H39B H 0.6723 -0.0402 0.0536 0.033 Uiso 1 1 calc R . .
C40 C 0.77599(13) 0.0123(3) 0.09496(12) 0.0289(7) Uani 1 1 d . . .
H40 H 0.7538 -0.0298 0.1164 0.035 Uiso 1 1 calc R . .
C41 C 0.83684(13) 0.0312(3) 0.11542(12) 0.0269(7) Uani 1 1 d . . .
C42 C 0.87413(13) 0.1079(3) 0.08920(11) 0.0252(6) Uani 1 1 d . . .
C43 C 0.93271(12) 0.1286(3) 0.11285(11) 0.0237(6) Uani 1 1 d . . .
C44 C 0.95203(13) 0.0653(3) 0.16035(11) 0.0276(7) Uani 1 1 d . . .
H44 H 0.9908 0.0765 0.1758 0.033 Uiso 1 1 calc R . .
C45 C 0.91689(13) -0.0139(3) 0.18622(12) 0.0294(7) Uani 1 1 d . . .
C46 C 0.85962(14) -0.0271(3) 0.16334(12) 0.0308(7) Uani 1 1 d . . .
H46 H 0.8350 -0.0766 0.1803 0.037 Uiso 1 1 calc R . .
C47 C 0.94086(14) -0.0866(4) 0.23792(12) 0.0361(8) Uani 1 1 d . . .
C48 C 0.90557(16) -0.0446(5) 0.27950(13) 0.0551(11) Uani 1 1 d . . .
H48A H 0.9192 -0.0923 0.3111 0.083 Uiso 1 1 calc R . .
H48B H 0.8652 -0.0642 0.2676 0.083 Uiso 1 1 calc R . .
H48C H 0.9103 0.0489 0.2858 0.083 Uiso 1 1 calc R . .
C49 C 0.93478(17) -0.2354(4) 0.22803(16) 0.0577(11) Uani 1 1 d . . .
H49A H 0.9581 -0.2609 0.2028 0.087 Uiso 1 1 calc R . .
H49B H 0.8947 -0.2565 0.2152 0.087 Uiso 1 1 calc R . .
H49C H 0.9477 -0.2825 0.2599 0.087 Uiso 1 1 calc R . .
C50 C 1.00528(15) -0.0567(4) 0.25741(13) 0.0441(9) Uani 1 1 d . . .
H50A H 1.0182 -0.1033 0.2894 0.066 Uiso 1 1 calc R . .
H50B H 1.0104 0.0369 0.2632 0.066 Uiso 1 1 calc R . .
H50C H 1.0277 -0.0850 0.2319 0.066 Uiso 1 1 calc R . .
C51 C 1.03423(13) 0.2261(3) 0.11935(12) 0.0330(7) Uani 1 1 d . . .
H51A H 1.0316 0.2645 0.1525 0.050 Uiso 1 1 calc R . .
H51B H 1.0581 0.2812 0.1017 0.050 Uiso 1 1 calc R . .
H51C H 1.0512 0.1393 0.1244 0.050 Uiso 1 1 calc R . .
C52 C 0.97329(12) 0.2152(3) 0.08663(11) 0.0252(6) Uani 1 1 d . . .
C53 C 0.94909(14) 0.3572(3) 0.07812(13) 0.0349(8) Uani 1 1 d . . .
H53A H 0.9112 0.3543 0.0568 0.052 Uiso 1 1 calc R . .
H53B H 0.9747 0.4094 0.0612 0.052 Uiso 1 1 calc R . .
H53C H 0.9463 0.3964 0.1111 0.052 Uiso 1 1 calc R . .
C54 C 0.97977(14) 0.1539(3) 0.03434(12) 0.0336(7) Uani 1 1 d . . .
H54A H 0.9940 0.0647 0.0397 0.050 Uiso 1 1 calc R . .
H54B H 1.0068 0.2055 0.0188 0.050 Uiso 1 1 calc R . .
H54C H 0.9426 0.1532 0.0117 0.050 Uiso 1 1 calc R . .
C55 C 0.8725(5) -0.1292(9) -0.0245(5) 0.049(3) Uiso 0.463(16) 1 d P A 1
H55A H 0.8895 -0.0652 -0.0447 0.073 Uiso 0.463(16) 1 calc PR A 1
H55B H 0.8725 -0.2149 -0.0406 0.073 Uiso 0.463(16) 1 calc PR A 1
H55C H 0.8949 -0.1329 0.0100 0.073 Uiso 0.463(16) 1 calc PR A 1
C56 C 0.2762(2) 0.4398(5) 0.10142(18) 0.0744(14) Uani 1 1 d . . .
H56A H 0.2759 0.4881 0.1331 0.112 Uiso 1 1 calc R . .
H56B H 0.2397 0.3944 0.0916 0.112 Uiso 1 1 calc R . .
H56C H 0.2817 0.5004 0.0743 0.112 Uiso 1 1 calc R . .
H57A H 0.5256 0.8443 0.2128 0.112 Uiso 1 1 d R . .
H57B H 0.4909 0.9499 0.2394 0.112 Uiso 1 1 d R . .
H57C H 0.4898 0.8007 0.2551 0.112 Uiso 1 1 d R . .
C57 C 0.4892(3) 0.8577(6) 0.2305(2) 0.0972(19) Uani 1 1 d . . .
C58 C 0.3222(3) 0.3459(5) 0.1092(2) 0.0827(16) Uani 1 1 d . . .
C55' C 0.8478(5) -0.1370(8) -0.0507(4) 0.058(3) Uiso 0.537(16) 1 d P A 2
H55D H 0.8162 -0.1603 -0.0780 0.087 Uiso 0.537(16) 1 calc PR A 2
H55E H 0.8702 -0.2149 -0.0395 0.087 Uiso 0.537(16) 1 calc PR A 2
H55F H 0.8722 -0.0727 -0.0635 0.087 Uiso 0.537(16) 1 calc PR A 2
Fe1 Fe 0.697015(18) 0.50809(4) 0.080007(16) 0.02425(14) Uani 1 1 d . . .
Mn1 Mn 0.788683(18) 0.12255(4) -0.005893(17) 0.02308(14) Uani 1 1 d . . .
N1 N 0.74933(11) 0.3230(3) 0.00608(10) 0.0285(6) Uani 1 1 d . A .
N2 N 0.76369(13) 0.7245(3) 0.03050(12) 0.0437(7) Uani 1 1 d . . .
N3 N 0.63159(12) 0.2609(3) 0.11167(11) 0.0362(7) Uani 1 1 d . . .
N4 N 0.62168(11) 0.5752(3) 0.03832(10) 0.0290(6) Uani 1 1 d . . .
N5 N 0.67811(11) 0.6296(2) 0.12929(10) 0.0304(6) Uani 1 1 d . . .
N6 N 0.76600(11) 0.4732(2) 0.13454(10) 0.0263(6) Uani 1 1 d . . .
N7 N 0.71379(10) 0.0748(2) -0.05034(9) 0.0250(5) Uani 1 1 d . A .
N8 N 0.74943(10) 0.0484(2) 0.04961(9) 0.0243(5) Uani 1 1 d . A .
N9 N 0.3614(2) 0.2696(6) 0.1190(2) 0.1038(16) Uani 1 1 d . . .
O1 O 0.62194(11) 0.8152(2) 0.13807(10) 0.0500(7) Uani 1 1 d . . .
O2 O 0.85459(9) 0.1644(2) 0.04323(8) 0.0296(5) Uani 1 1 d . A .
O3 O 0.81996(8) 0.1760(2) -0.06369(7) 0.0247(4) Uani 1 1 d . A .
O4 O 0.8130(3) -0.0904(5) -0.0219(3) 0.0267(17) Uiso 0.463(16) 1 d P A 1
H4X H 0.8000 -0.1475 -0.0010 0.032 Uiso 0.463(16) 1 d PR A 1
O5 O 0.55697(12) 0.0495(3) 0.12598(16) 0.0896(13) Uani 1 1 d . . .
H5X H 0.5806 0.1083 0.1189 0.107 Uiso 1 1 d R . .
H5Y H 0.5773 -0.0209 0.1301 0.107 Uiso 1 1 d R . .
O6 O 0.44038(13) 0.0371(3) 0.12249(14) 0.0834(11) Uani 1 1 d . . .
H6X H 0.4293 0.1108 0.1337 0.100 Uiso 1 1 d R . .
H6Y H 0.4764 0.0491 0.1224 0.100 Uiso 1 1 d R . .
O7 O 0.44145(16) 0.8389(4) 0.19257(18) 0.1108(15) Uani 1 1 d . . .
H7X H 0.4409 0.9029 0.1704 0.133 Uiso 1 1 d R . .
O4' O 0.8250(2) -0.0819(5) -0.0078(2) 0.0234(14) Uiso 0.537(16) 1 d P A 2
H4Y H 0.8019 -0.1380 0.0021 0.028 Uiso 0.537(16) 1 d PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.150(4) . ?
C1 Fe1 1.938(3) . ?
C2 N2 1.137(4) . ?
C2 Fe1 1.953(3) . ?
C3 N3 1.151(4) . ?
C3 Fe1 1.957(3) . ?
C4 N4 1.378(4) . ?
C4 C5 1.409(5) . ?
C4 C9 1.424(4) . ?
C5 C6 1.360(5) . ?
C6 C7 1.412(5) . ?
C7 C8 1.344(6) . ?
C8 C9 1.422(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.399(4) . ?
C12 N4 1.346(4) . ?
C12 C13 1.495(5) . ?
C13 O1 1.236(4) . ?
C13 N5 1.355(4) . ?
C14 C15 1.370(5) . ?
C14 N5 1.399(4) . ?
C14 C19 1.436(4) . ?
C15 C16 1.396(5) . ?
C16 C17 1.367(5) . ?
C17 C18 1.417(4) . ?
C18 C19 1.401(4) . ?
C18 C22 1.405(4) . ?
C19 N6 1.376(4) . ?
C20 N6 1.319(4) . ?
C20 C21 1.400(4) . ?
C21 C22 1.363(4) . ?
C23 C26 1.523(5) . ?
C24 C26 1.530(5) . ?
C25 C26 1.525(6) . ?
C26 C27 1.534(4) . ?
C27 C28 1.381(4) . ?
C27 C32 1.396(4) . ?
C28 C29 1.406(4) . ?
C29 C30 1.417(4) . ?
C29 C37 1.441(4) . ?
C30 O3 1.328(3) . ?
C30 C31 1.430(4) . ?
C31 C32 1.392(4) . ?
C31 C33 1.536(4) . ?
C33 C35 1.522(4) . ?
C33 C34 1.525(4) . ?
C33 C36 1.543(4) . ?
C37 N7 1.293(4) . ?
C38 N7 1.480(4) . ?
C38 C39 1.522(4) . ?
C39 N8 1.475(3) . ?
C40 N8 1.289(4) . ?
C40 C41 1.440(4) . ?
C41 C46 1.400(4) . ?
C41 C42 1.425(4) . ?
C42 O2 1.335(3) . ?
C42 C43 1.414(4) . ?
C43 C44 1.398(4) . ?
C43 C52 1.533(4) . ?
C44 C45 1.399(4) . ?
C45 C46 1.372(4) . ?
C45 C47 1.552(4) . ?
C47 C49 1.523(5) . ?
C47 C50 1.530(5) . ?
C47 C48 1.532(5) . ?
C51 C52 1.529(4) . ?
C52 C54 1.530(4) . ?
C52 C53 1.540(4) . ?
C55 O4 1.456(12) . ?
C56 C58 1.419(7) . ?
C57 O7 1.369(6) . ?
C58 N9 1.188(6) . ?
C55' O4' 1.434(11) . ?
Fe1 N5 1.884(3) . ?
Fe1 N6 1.986(3) . ?
Fe1 N4 2.016(3) . ?
Mn1 O3 1.867(2) . ?
Mn1 O2 1.871(2) . ?
Mn1 N7 1.981(2) . ?
Mn1 N8 1.990(2) . ?
Mn1 O4' 2.231(5) . ?
Mn1 N1 2.263(3) . ?
Mn1 O4 2.277(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe1 175.3(3) . . ?
N2 C2 Fe1 178.9(3) . . ?
N3 C3 Fe1 178.7(3) . . ?
N4 C4 C5 120.8(3) . . ?
N4 C4 C9 120.4(3) . . ?
C5 C4 C9 118.8(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C7 121.4(4) . . ?
C8 C7 C6 119.4(3) . . ?
C7 C8 C9 121.6(3) . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 C4 119.4(3) . . ?
C8 C9 C4 118.4(3) . . ?
C11 C10 C9 119.6(3) . . ?
C10 C11 C12 118.6(3) . . ?
N4 C12 C11 123.7(3) . . ?
N4 C12 C13 116.0(3) . . ?
C11 C12 C13 120.3(3) . . ?
O1 C13 N5 126.8(3) . . ?
O1 C13 C12 122.4(3) . . ?
N5 C13 C12 110.8(3) . . ?
C15 C14 N5 129.4(3) . . ?
C15 C14 C19 118.2(3) . . ?
N5 C14 C19 112.4(3) . . ?
C14 C15 C16 120.9(3) . . ?
C17 C16 C15 121.5(3) . . ?
C16 C17 C18 120.0(3) . . ?
C19 C18 C22 117.4(3) . . ?
C19 C18 C17 118.3(3) . . ?
C22 C18 C17 124.3(3) . . ?
N6 C19 C18 123.1(3) . . ?
N6 C19 C14 115.9(3) . . ?
C18 C19 C14 121.0(3) . . ?
N6 C20 C21 123.0(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C18 119.2(3) . . ?
C23 C26 C25 108.9(4) . . ?
C23 C26 C24 107.2(3) . . ?
C25 C26 C24 109.3(3) . . ?
C23 C26 C27 112.2(3) . . ?
C25 C26 C27 109.7(3) . . ?
C24 C26 C27 109.5(3) . . ?
C28 C27 C32 116.5(3) . . ?
C28 C27 C26 120.1(3) . . ?
C32 C27 C26 123.3(3) . . ?
C27 C28 C29 121.8(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 C37 116.6(3) . . ?
C30 C29 C37 122.9(3) . . ?
O3 C30 C29 122.1(3) . . ?
O3 C30 C31 118.9(2) . . ?
C29 C30 C31 119.0(3) . . ?
C32 C31 C30 116.9(3) . . ?
C32 C31 C33 122.3(3) . . ?
C30 C31 C33 120.8(3) . . ?
C31 C32 C27 125.4(3) . . ?
C35 C33 C34 107.8(3) . . ?
C35 C33 C31 110.1(3) . . ?
C34 C33 C31 112.0(3) . . ?
C35 C33 C36 110.3(3) . . ?
C34 C33 C36 106.6(3) . . ?
C31 C33 C36 109.9(2) . . ?
N7 C37 C29 125.4(3) . . ?
N7 C38 C39 107.3(2) . . ?
N8 C39 C38 107.3(2) . . ?
N8 C40 C41 126.0(3) . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 C40 118.2(3) . . ?
C42 C41 C40 122.6(3) . . ?
O2 C42 C43 118.9(3) . . ?
O2 C42 C41 121.5(3) . . ?
C43 C42 C41 119.6(3) . . ?
C44 C43 C42 117.2(3) . . ?
C44 C43 C52 121.8(3) . . ?
C42 C43 C52 120.9(3) . . ?
C43 C44 C45 124.3(3) . . ?
C46 C45 C44 116.9(3) . . ?
C46 C45 C47 120.6(3) . . ?
C44 C45 C47 122.5(3) . . ?
C45 C46 C41 122.5(3) . . ?
C49 C47 C50 107.9(3) . . ?
C49 C47 C48 110.3(3) . . ?
C50 C47 C48 109.1(3) . . ?
C49 C47 C45 108.0(3) . . ?
C50 C47 C45 112.4(3) . . ?
C48 C47 C45 109.2(3) . . ?
C51 C52 C54 107.5(2) . . ?
C51 C52 C43 112.2(2) . . ?
C54 C52 C43 109.5(2) . . ?
C51 C52 C53 107.2(2) . . ?
C54 C52 C53 109.7(3) . . ?
C43 C52 C53 110.7(2) . . ?
N9 C58 C56 175.7(7) . . ?
N5 Fe1 C1 171.69(12) . . ?
N5 Fe1 C2 91.57(12) . . ?
C1 Fe1 C2 82.88(12) . . ?
N5 Fe1 C3 98.56(12) . . ?
C1 Fe1 C3 87.28(12) . . ?
C2 Fe1 C3 169.61(13) . . ?
N5 Fe1 N6 83.23(11) . . ?
C1 Fe1 N6 90.71(11) . . ?
C2 Fe1 N6 91.49(12) . . ?
C3 Fe1 N6 91.97(11) . . ?
N5 Fe1 N4 82.24(11) . . ?
C1 Fe1 N4 103.79(11) . . ?
C2 Fe1 N4 89.35(12) . . ?
C3 Fe1 N4 89.76(11) . . ?
N6 Fe1 N4 165.46(11) . . ?
O3 Mn1 O2 95.69(9) . . ?
O3 Mn1 N7 91.46(9) . . ?
O2 Mn1 N7 172.75(9) . . ?
O3 Mn1 N8 172.55(9) . . ?
O2 Mn1 N8 90.72(9) . . ?
N7 Mn1 N8 82.22(10) . . ?
O3 Mn1 O4' 92.57(14) . . ?
O2 Mn1 O4' 87.34(19) . . ?
N7 Mn1 O4' 93.55(19) . . ?
N8 Mn1 O4' 83.91(14) . . ?
O3 Mn1 N1 94.56(9) . . ?
O2 Mn1 N1 90.50(9) . . ?
N7 Mn1 N1 87.73(10) . . ?
N8 Mn1 N1 89.17(10) . . ?
O4' Mn1 N1 172.72(15) . . ?
O3 Mn1 O4 88.75(16) . . ?
O2 Mn1 O4 97.9(2) . . ?
N7 Mn1 O4 83.4(2) . . ?
N8 Mn1 O4 86.61(16) . . ?
O4' Mn1 O4 10.91(17) . . ?
N1 Mn1 O4 170.6(2) . . ?
C1 N1 Mn1 149.0(2) . . ?
C12 N4 C4 118.1(3) . . ?
C12 N4 Fe1 110.9(2) . . ?
C4 N4 Fe1 130.8(2) . . ?
C13 N5 C14 124.5(3) . . ?
C13 N5 Fe1 118.0(2) . . ?
C14 N5 Fe1 116.4(2) . . ?
C20 N6 C19 117.4(3) . . ?
C20 N6 Fe1 130.6(2) . . ?
C19 N6 Fe1 112.01(19) . . ?
C37 N7 C38 121.7(3) . . ?
C37 N7 Mn1 124.5(2) . . ?
C38 N7 Mn1 113.72(18) . . ?
C40 N8 C39 121.9(3) . . ?
C40 N8 Mn1 124.5(2) . . ?
C39 N8 Mn1 113.47(18) . . ?
C42 O2 Mn1 129.17(19) . . ?
C30 O3 Mn1 128.64(18) . . ?
C55 O4 Mn1 122.1(6) . . ?
C55' O4' Mn1 124.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.078


_database_code_depnum_ccdc_archive 'CCDC 1012521'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H67.6 Fe Mn N8 O4, 2.8(O)'
_chemical_formula_sum            'C55 H67.6 Fe Mn N8 O6.8'
_chemical_formula_weight         1052.7

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   22.680(5)
_cell_length_b                   10.109(2)
_cell_length_c                   26.260(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.76(3)
_cell_angle_gamma                90.00
_cell_volume                     5933(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18991
_cell_measurement_theta_min      2.9136
_cell_measurement_theta_max      28.8114

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2205.6
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25493
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10359
_reflns_number_gt                7501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0500P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10359
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1310
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2432
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.2684(4) 0.1179(8) 0.9671(3) 0.0482(19) Uani 1 1 d . . .
C2 C 0.2573(5) -0.1336(8) 0.9508(3) 0.067(3) Uani 1 1 d . . .
C3 C 0.3443(4) 0.1535(8) 0.9012(3) 0.054(2) Uani 1 1 d . . .
C4 C 0.1866(4) 0.1209(8) 0.8643(3) 0.058(2) Uani 1 1 d . . .
H4 H 0.1851 0.1724 0.8934 0.070 Uiso 1 1 calc R . .
C5 C 0.1410(4) 0.1351(9) 0.8216(3) 0.061(2) Uani 1 1 d . . .
H5 H 0.1099 0.1946 0.8228 0.073 Uiso 1 1 calc R . .
C6 C 0.1420(4) 0.0617(9) 0.7781(3) 0.063(2) Uani 1 1 d . . .
H6 H 0.1118 0.0705 0.7496 0.076 Uiso 1 1 calc R . .
C7 C 0.1900(4) -0.0288(8) 0.7770(3) 0.053(2) Uani 1 1 d . . .
C8 C 0.1954(4) -0.1085(10) 0.7342(3) 0.070(3) Uani 1 1 d . . .
H8 H 0.1668 -0.1037 0.7044 0.084 Uiso 1 1 calc R . .
C9 C 0.2425(5) -0.1927(11) 0.7368(4) 0.082(3) Uani 1 1 d . . .
H9 H 0.2464 -0.2433 0.7080 0.099 Uiso 1 1 calc R . .
C10 C 0.2853(5) -0.2052(9) 0.7815(4) 0.072(3) Uani 1 1 d . . .
H10 H 0.3160 -0.2667 0.7825 0.087 Uiso 1 1 calc R . .
C11 C 0.2825(4) -0.1279(8) 0.8238(3) 0.059(2) Uani 1 1 d . . .
C12 C 0.2333(4) -0.0376(8) 0.8216(3) 0.060(2) Uani 1 1 d . . .
C13 C 0.3681(5) -0.1985(9) 0.8854(4) 0.074(3) Uani 1 1 d . . .
C14 C 0.4004(4) -0.1700(8) 0.9382(4) 0.062(2) Uani 1 1 d . . .
C15 C 0.4508(5) -0.2404(10) 0.9598(4) 0.082(3) Uani 1 1 d . . .
H15 H 0.4645 -0.3085 0.9411 0.098 Uiso 1 1 calc R . .
C16 C 0.4809(5) -0.2115(10) 1.0081(4) 0.082(3) Uani 1 1 d . . .
H16 H 0.5143 -0.2601 1.0229 0.099 Uiso 1 1 calc R . .
C17 C 0.4596(4) -0.1060(10) 1.0345(4) 0.070(3) Uani 1 1 d . . .
C18 C 0.4904(5) -0.0679(11) 1.0834(4) 0.084(3) Uani 1 1 d . . .
H18 H 0.5236 -0.1157 1.0991 0.100 Uiso 1 1 calc R . .
C19 C 0.4715(5) 0.0393(13) 1.1079(4) 0.096(4) Uani 1 1 d . . .
H19 H 0.4916 0.0637 1.1404 0.115 Uiso 1 1 calc R . .
C20 C 0.4220(5) 0.1126(13) 1.0844(4) 0.101(4) Uani 1 1 d . . .
H20 H 0.4097 0.1857 1.1013 0.121 Uiso 1 1 calc R . .
C21 C 0.3910(5) 0.0773(12) 1.0358(4) 0.094(4) Uani 1 1 d . . .
H21 H 0.3585 0.1276 1.0204 0.113 Uiso 1 1 calc R . .
C22 C 0.4090(4) -0.0353(10) 1.0099(4) 0.070(3) Uani 1 1 d . . .
C23 C -0.0073(4) 0.5609(10) 0.7454(3) 0.072(3) Uani 1 1 d . . .
H23A H -0.0198 0.6075 0.7135 0.108 Uiso 1 1 calc R . .
H23B H -0.0314 0.5886 0.7702 0.108 Uiso 1 1 calc R . .
H23C H -0.0122 0.4675 0.7395 0.108 Uiso 1 1 calc R . .
C24 C 0.0584(4) 0.5914(9) 0.7660(3) 0.060(2) Uani 1 1 d . . .
C25 C 0.0961(4) 0.5530(12) 0.7247(3) 0.087(3) Uani 1 1 d . . .
H25A H 0.0921 0.4598 0.7179 0.130 Uiso 1 1 calc R . .
H25B H 0.1373 0.5739 0.7370 0.130 Uiso 1 1 calc R . .
H25C H 0.0823 0.6013 0.6935 0.130 Uiso 1 1 calc R . .
C26 C 0.0646(5) 0.7416(10) 0.7756(4) 0.089(3) Uani 1 1 d . . .
H26A H 0.0479 0.7882 0.7446 0.133 Uiso 1 1 calc R . .
H26B H 0.1061 0.7639 0.7851 0.133 Uiso 1 1 calc R . .
H26C H 0.0436 0.7660 0.8030 0.133 Uiso 1 1 calc R . .
C27 C 0.0823(4) 0.5206(8) 0.8172(3) 0.052(2) Uani 1 1 d . . .
C28 C 0.0465(4) 0.4394(8) 0.8422(3) 0.053(2) Uani 1 1 d . . .
H28 H 0.0075 0.4240 0.8257 0.063 Uiso 1 1 calc R . .
C29 C 0.0648(3) 0.3799(7) 0.8900(3) 0.0462(18) Uani 1 1 d . . .
C30 C 0.1238(4) 0.4063(7) 0.9148(3) 0.0493(19) Uani 1 1 d . . .
C31 C 0.1623(3) 0.4816(7) 0.8895(3) 0.0470(19) Uani 1 1 d . . .
C32 C 0.1406(4) 0.5378(8) 0.8410(3) 0.055(2) Uani 1 1 d . . .
H32 H 0.1663 0.5879 0.8247 0.066 Uiso 1 1 calc R . .
C33 C 0.0224(4) 0.2893(8) 0.9149(3) 0.0499(19) Uani 1 1 d . . .
C34 C -0.0379(4) 0.2701(9) 0.8795(3) 0.062(2) Uani 1 1 d . . .
H34A H -0.0582 0.3536 0.8742 0.093 Uiso 1 1 calc R . .
H34B H -0.0619 0.2091 0.8951 0.093 Uiso 1 1 calc R . .
H34C H -0.0314 0.2356 0.8468 0.093 Uiso 1 1 calc R . .
C35 C 0.0503(4) 0.1502(7) 0.9249(3) 0.057(2) Uani 1 1 d . . .
H35A H 0.0536 0.1093 0.8925 0.086 Uiso 1 1 calc R . .
H35B H 0.0253 0.0970 0.9427 0.086 Uiso 1 1 calc R . .
H35C H 0.0893 0.1579 0.9455 0.086 Uiso 1 1 calc R . .
C36 C 0.0116(4) 0.3511(9) 0.9658(3) 0.061(2) Uani 1 1 d . . .
H36A H 0.0488 0.3561 0.9895 0.092 Uiso 1 1 calc R . .
H36B H -0.0161 0.2974 0.9805 0.092 Uiso 1 1 calc R . .
H36C H -0.0046 0.4384 0.9594 0.092 Uiso 1 1 calc R . .
C37 C 0.2234(4) 0.5014(8) 0.9102(3) 0.056(2) Uani 1 1 d . . .
H37 H 0.2460 0.5467 0.8895 0.067 Uiso 1 1 calc R . .
C38 C 0.3177(4) 0.4795(10) 0.9705(3) 0.072(3) Uani 1 1 d . . .
H38A H 0.3321 0.5505 0.9509 0.086 Uiso 1 1 calc R . .
H38B H 0.3381 0.3985 0.9641 0.086 Uiso 1 1 calc R . .
C39 C 0.3292(4) 0.5127(10) 1.0288(3) 0.074(3) Uani 1 1 d . . .
H39 H 0.3192 0.6058 1.0334 0.089 Uiso 1 1 d R . .
C40 C 0.3965(6) 0.4922(16) 1.0462(5) 0.146(6) Uani 1 1 d . . .
H40A H 0.4078 0.5223 1.0812 0.219 Uiso 1 1 calc R . .
H40B H 0.4181 0.5416 1.0241 0.219 Uiso 1 1 calc R . .
H40C H 0.4059 0.3999 1.0443 0.219 Uiso 1 1 calc R . .
C41 C 0.3044(4) 0.3875(8) 1.1005(3) 0.052(2) Uani 1 1 d . . .
H41 H 0.3429 0.4086 1.1169 0.063 Uiso 1 1 calc R . .
C42 C 0.2678(4) 0.3131(8) 1.1296(3) 0.0497(19) Uani 1 1 d . . .
C43 C 0.2946(4) 0.2690(8) 1.1791(3) 0.054(2) Uani 1 1 d . . .
H43 H 0.3353 0.2835 1.1899 0.065 Uiso 1 1 calc R . .
C44 C 0.2628(4) 0.2055(8) 1.2119(3) 0.060(2) Uani 1 1 d . . .
C45 C 0.2023(4) 0.1797(8) 1.1919(3) 0.059(2) Uani 1 1 d . . .
H45 H 0.1806 0.1331 1.2130 0.071 Uiso 1 1 calc R . .
C46 C 0.1723(3) 0.2169(7) 1.1439(3) 0.0429(17) Uani 1 1 d . . .
C47 C 0.2059(3) 0.2857(7) 1.1116(3) 0.0430(17) Uani 1 1 d . . .
C48 C 0.1058(3) 0.1839(8) 1.1254(3) 0.0450(18) Uani 1 1 d . . .
C49 C 0.0998(4) 0.0988(9) 1.0765(3) 0.060(2) Uani 1 1 d . . .
H49A H 0.1220 0.0183 1.0841 0.090 Uiso 1 1 calc R . .
H49B H 0.1154 0.1466 1.0501 0.090 Uiso 1 1 calc R . .
H49C H 0.0584 0.0785 1.0646 0.090 Uiso 1 1 calc R . .
C50 C 0.0697(3) 0.3137(8) 1.1151(3) 0.056(2) Uani 1 1 d . . .
H50A H 0.0282 0.2932 1.1039 0.084 Uiso 1 1 calc R . .
H50B H 0.0844 0.3634 1.0887 0.084 Uiso 1 1 calc R . .
H50C H 0.0741 0.3650 1.1463 0.084 Uiso 1 1 calc R . .
C51 C 0.0790(4) 0.1072(9) 1.1661(3) 0.066(2) Uani 1 1 d . . .
H51A H 0.1013 0.0273 1.1747 0.099 Uiso 1 1 calc R . .
H51B H 0.0381 0.0855 1.1527 0.099 Uiso 1 1 calc R . .
H51C H 0.0806 0.1606 1.1966 0.099 Uiso 1 1 calc R . .
C52 C 0.2465(6) 0.1130(14) 1.2987(4) 0.132(6) Uani 1 1 d . . .
H52A H 0.2250 0.0401 1.2809 0.199 Uiso 1 1 calc R . .
H52B H 0.2189 0.1820 1.3035 0.199 Uiso 1 1 calc R . .
H52C H 0.2671 0.0839 1.3318 0.199 Uiso 1 1 calc R . .
C53 C 0.2917(4) 0.1655(10) 1.2669(3) 0.073(3) Uani 1 1 d . . .
C54 C 0.3204(5) 0.2893(11) 1.2949(3) 0.089(3) Uani 1 1 d . . .
H54A H 0.3369 0.2671 1.3300 0.134 Uiso 1 1 calc R . .
H54B H 0.2906 0.3568 1.2946 0.134 Uiso 1 1 calc R . .
H54C H 0.3517 0.3212 1.2776 0.134 Uiso 1 1 calc R . .
C55 C 0.3398(6) 0.0619(12) 1.2635(5) 0.122(5) Uani 1 1 d . . .
H55A H 0.3570 0.0333 1.2976 0.183 Uiso 1 1 calc R . .
H55B H 0.3704 0.0996 1.2469 0.183 Uiso 1 1 calc R . .
H55C H 0.3222 -0.0125 1.2438 0.183 Uiso 1 1 calc R . .
Fe1 Fe 0.30146(6) -0.00061(11) 0.92039(4) 0.0552(4) Uani 1 1 d . . .
Mn1 Mn 0.21122(5) 0.38733(11) 1.00985(4) 0.0453(3) Uani 1 1 d . . .
N1 N 0.2471(3) 0.1889(6) 0.9923(2) 0.0529(17) Uani 1 1 d . . .
N2 N 0.3706(4) 0.2454(7) 0.8900(3) 0.067(2) Uani 1 1 d . . .
N3 N 0.2318(4) -0.2130(8) 0.9697(3) 0.082(2) Uani 1 1 d . . .
N4 N 0.3783(3) -0.0705(7) 0.9619(3) 0.0628(19) Uani 1 1 d . . .
N5 N 0.3218(4) -0.1199(7) 0.8707(3) 0.0617(19) Uani 1 1 d . . .
N6 N 0.2323(3) 0.0372(6) 0.8655(2) 0.0547(17) Uani 1 1 d . . .
N7 N 0.2513(3) 0.4635(6) 0.9550(2) 0.0518(17) Uani 1 1 d . . .
N8 N 0.2891(3) 0.4273(6) 1.0541(2) 0.0535(17) Uani 1 1 d . . .
O1 O 0.3848(4) -0.2929(7) 0.8598(3) 0.100(2) Uani 1 1 d . . .
O2 O 0.1427(2) 0.3550(5) 0.96210(18) 0.0549(14) Uani 1 1 d . . .
O3 O 0.1786(2) 0.3291(5) 1.06619(17) 0.0463(12) Uani 1 1 d . . .
O4 O 0.1779(4) 0.6009(6) 1.0244(3) 0.096(2) Uani 1 1 d . . .
O5 O 0.0516(6) 0.007(3) 0.3277(6) 0.346(17) Uani 0.80 1 d P . .
O6 O 0.4466(3) 0.4636(7) 0.8713(4) 0.096(3) Uani 0.80 1 d P . .
O7 O 0.1571(10) 0.301(2) 0.3817(5) 0.227(11) Uani 0.70 1 d P . .
O8 O 0.7262(9) 0.0664(18) 0.8996(7) 0.122(6) Uani 0.50 1 d P . .


_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
C1 N1 1.139(9) . ?
C1 Fe1 1.952(9) . ?
C2 N3 1.150(11) . ?
C2 Fe1 1.928(10) . ?
C3 N2 1.169(10) . ?
C3 Fe1 1.946(9) . ?
C4 N6 1.333(10) . ?
C4 C5 1.400(11) . ?
C5 C6 1.364(11) . ?
C6 C7 1.427(12) . ?
C7 C12 1.396(11) . ?
C7 C8 1.404(11) . ?
C8 C9 1.359(13) . ?
C9 C10 1.396(13) . ?
C10 C11 1.369(11) . ?
C11 N5 1.396(10) . ?
C11 C12 1.435(12) . ?
C12 N6 1.384(10) . ?
C13 O1 1.262(10) . ?
C13 N5 1.321(11) . ?
C13 C14 1.484(13) . ?
C14 N4 1.325(10) . ?
C14 C15 1.384(12) . ?
C15 C16 1.366(13) . ?
C16 C17 1.402(13) . ?
C17 C18 1.407(13) . ?
C17 C22 1.413(12) . ?
C18 C19 1.365(15) . ?
C19 C20 1.398(14) . ?
C20 C21 1.394(13) . ?
C21 C22 1.421(13) . ?
C22 N4 1.380(11) . ?
C23 C24 1.528(12) . ?
C24 C25 1.540(11) . ?
C24 C26 1.541(13) . ?
C24 C27 1.541(11) . ?
C27 C32 1.375(11) . ?
C27 C28 1.395(11) . ?
C28 C29 1.391(10) . ?
C29 C30 1.411(10) . ?
C29 C33 1.550(10) . ?
C30 O2 1.347(8) . ?
C30 C31 1.409(10) . ?
C31 C32 1.404(10) . ?
C31 C37 1.413(11) . ?
C33 C34 1.530(10) . ?
C33 C36 1.532(10) . ?
C33 C35 1.546(10) . ?
C37 N7 1.296(9) . ?
C38 N7 1.501(10) . ?
C38 C39 1.546(12) . ?
C39 N8 1.489(11) . ?
C39 C40 1.533(15) . ?
C41 N8 1.274(9) . ?
C41 C42 1.433(11) . ?
C42 C43 1.412(10) . ?
C42 C47 1.431(10) . ?
C43 C44 1.374(11) . ?
C44 C45 1.407(11) . ?
C44 C53 1.535(11) . ?
C45 C46 1.379(10) . ?
C46 C47 1.416(10) . ?
C46 C48 1.541(10) . ?
C47 O3 1.322(8) . ?
C48 C51 1.527(10) . ?
C48 C49 1.534(10) . ?
C48 C50 1.545(10) . ?
C52 C53 1.524(14) . ?
C53 C55 1.526(15) . ?
C53 C54 1.539(13) . ?
Fe1 N5 1.890(7) . ?
Fe1 N6 1.979(7) . ?
Fe1 N4 2.019(7) . ?
Mn1 O2 1.854(5) . ?
Mn1 O3 1.858(5) . ?
Mn1 N7 1.984(6) . ?
Mn1 N8 1.984(6) . ?
Mn1 N1 2.242(7) . ?
Mn1 O4 2.340(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe1 176.7(7) . . ?
N3 C2 Fe1 178.7(10) . . ?
N2 C3 Fe1 179.2(9) . . ?
N6 C4 C5 123.4(8) . . ?
C6 C5 C4 119.9(9) . . ?
C5 C6 C7 119.2(8) . . ?
C12 C7 C8 119.4(8) . . ?
C12 C7 C6 117.0(7) . . ?
C8 C7 C6 123.6(8) . . ?
C9 C8 C7 119.6(9) . . ?
C8 C9 C10 121.8(9) . . ?
C11 C10 C9 120.6(9) . . ?
C10 C11 N5 129.7(9) . . ?
C10 C11 C12 118.2(9) . . ?
N5 C11 C12 112.0(7) . . ?
N6 C12 C7 123.8(8) . . ?
N6 C12 C11 115.9(8) . . ?
C7 C12 C11 120.4(8) . . ?
O1 C13 N5 126.5(9) . . ?
O1 C13 C14 120.0(9) . . ?
N5 C13 C14 113.4(8) . . ?
N4 C14 C15 123.4(9) . . ?
N4 C14 C13 114.8(8) . . ?
C15 C14 C13 121.7(9) . . ?
C16 C15 C14 121.2(10) . . ?
C15 C16 C17 117.5(10) . . ?
C16 C17 C18 120.1(10) . . ?
C16 C17 C22 118.7(9) . . ?
C18 C17 C22 121.2(10) . . ?
C19 C18 C17 120.0(10) . . ?
C18 C19 C20 120.4(10) . . ?
C21 C20 C19 120.8(11) . . ?
C20 C21 C22 120.1(10) . . ?
N4 C22 C17 122.2(9) . . ?
N4 C22 C21 120.2(8) . . ?
C17 C22 C21 117.6(9) . . ?
C23 C24 C25 109.0(8) . . ?
C23 C24 C26 108.3(8) . . ?
C25 C24 C26 108.5(8) . . ?
C23 C24 C27 113.2(7) . . ?
C25 C24 C27 110.0(7) . . ?
C26 C24 C27 107.8(7) . . ?
C32 C27 C28 117.0(7) . . ?
C32 C27 C24 120.5(8) . . ?
C28 C27 C24 122.5(8) . . ?
C29 C28 C27 124.8(8) . . ?
C28 C29 C30 116.7(7) . . ?
C28 C29 C33 121.7(7) . . ?
C30 C29 C33 121.7(6) . . ?
O2 C30 C31 121.2(7) . . ?
O2 C30 C29 118.7(7) . . ?
C31 C30 C29 120.1(7) . . ?
C32 C31 C30 119.8(7) . . ?
C32 C31 C37 117.5(7) . . ?
C30 C31 C37 122.7(7) . . ?
C27 C32 C31 121.5(7) . . ?
C34 C33 C36 108.9(7) . . ?
C34 C33 C35 106.5(6) . . ?
C36 C33 C35 110.2(6) . . ?
C34 C33 C29 111.8(6) . . ?
C36 C33 C29 109.2(6) . . ?
C35 C33 C29 110.1(7) . . ?
N7 C37 C31 127.2(7) . . ?
N7 C38 C39 106.5(7) . . ?
N8 C39 C40 116.2(9) . . ?
N8 C39 C38 107.7(7) . . ?
C40 C39 C38 105.0(9) . . ?
N8 C41 C42 125.9(7) . . ?
C43 C42 C47 119.2(7) . . ?
C43 C42 C41 117.3(7) . . ?
C47 C42 C41 123.4(7) . . ?
C44 C43 C42 122.4(8) . . ?
C43 C44 C45 115.8(7) . . ?
C43 C44 C53 121.8(8) . . ?
C45 C44 C53 122.4(8) . . ?
C46 C45 C44 126.2(8) . . ?
C45 C46 C47 116.6(7) . . ?
C45 C46 C48 122.4(7) . . ?
C47 C46 C48 121.0(6) . . ?
O3 C47 C46 119.1(7) . . ?
O3 C47 C42 121.1(7) . . ?
C46 C47 C42 119.7(7) . . ?
C51 C48 C49 108.3(7) . . ?
C51 C48 C46 111.9(6) . . ?
C49 C48 C46 109.1(6) . . ?
C51 C48 C50 107.0(7) . . ?
C49 C48 C50 111.1(6) . . ?
C46 C48 C50 109.4(6) . . ?
C52 C53 C55 110.3(10) . . ?
C52 C53 C44 112.8(8) . . ?
C55 C53 C44 108.7(9) . . ?
C52 C53 C54 106.9(9) . . ?
C55 C53 C54 109.7(9) . . ?
C44 C53 C54 108.3(7) . . ?
N5 Fe1 C2 92.6(3) . . ?
N5 Fe1 C3 98.2(3) . . ?
C2 Fe1 C3 169.1(4) . . ?
N5 Fe1 C1 171.6(3) . . ?
C2 Fe1 C1 83.4(3) . . ?
C3 Fe1 C1 86.2(3) . . ?
N5 Fe1 N6 82.9(3) . . ?
C2 Fe1 N6 91.9(3) . . ?
C3 Fe1 N6 91.5(3) . . ?
C1 Fe1 N6 89.8(3) . . ?
N5 Fe1 N4 82.0(3) . . ?
C2 Fe1 N4 89.7(3) . . ?
C3 Fe1 N4 89.8(3) . . ?
C1 Fe1 N4 105.3(3) . . ?
N6 Fe1 N4 164.9(3) . . ?
O2 Mn1 O3 94.7(2) . . ?
O2 Mn1 N7 90.7(2) . . ?
O3 Mn1 N7 173.7(2) . . ?
O2 Mn1 N8 173.4(3) . . ?
O3 Mn1 N8 91.9(2) . . ?
N7 Mn1 N8 82.8(3) . . ?
O2 Mn1 N1 89.7(2) . . ?
O3 Mn1 N1 95.0(2) . . ?
N7 Mn1 N1 88.4(3) . . ?
N8 Mn1 N1 89.1(3) . . ?
O2 Mn1 O4 91.0(3) . . ?
O3 Mn1 O4 88.8(2) . . ?
N7 Mn1 O4 87.7(3) . . ?
N8 Mn1 O4 89.8(3) . . ?
N1 Mn1 O4 176.1(3) . . ?
C1 N1 Mn1 152.7(6) . . ?
C14 N4 C22 116.8(8) . . ?
C14 N4 Fe1 111.9(6) . . ?
C22 N4 Fe1 131.2(6) . . ?
C13 N5 C11 125.4(8) . . ?
C13 N5 Fe1 117.3(6) . . ?
C11 N5 Fe1 116.9(6) . . ?
C4 N6 C12 116.7(7) . . ?
C4 N6 Fe1 131.0(6) . . ?
C12 N6 Fe1 112.3(6) . . ?
C37 N7 C38 121.8(7) . . ?
C37 N7 Mn1 124.1(6) . . ?
C38 N7 Mn1 114.0(5) . . ?
C41 N8 C39 121.4(7) . . ?
C41 N8 Mn1 124.6(6) . . ?
C39 N8 Mn1 114.0(5) . . ?
C30 O2 Mn1 130.9(5) . . ?
C47 O3 Mn1 129.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.073

_database_code_depnum_ccdc_archive 'CCDC 1012522'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42.44 H36.33 Fe Mn N8 O6, 2(C2 H3 N), 0.437(C O), 0.556(C H3)'
_chemical_formula_sum            'C47.44 H45.30 Fe Mn N10 O6.44'
_chemical_formula_weight         969.26

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.148(3)
_cell_length_b                   14.128(3)
_cell_length_c                   25.240(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.46(3)
_cell_angle_gamma                90.00
_cell_volume                     4578.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16869
_cell_measurement_theta_min      3.3243
_cell_measurement_theta_max      28.6753

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2009.7
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20028
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8012
_reflns_number_gt                6677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0532P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8012
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.8356(3) 0.8069(3) 0.08925(19) 0.0385(10) Uani 1 1 d . . .
C2 C 0.6554(4) 0.8151(3) 0.12314(18) 0.0405(11) Uani 1 1 d . . .
C3 C 0.8879(4) 0.9835(3) 0.1189(2) 0.0406(11) Uani 1 1 d . . .
C4 C 0.9108(4) 0.7909(3) 0.21041(19) 0.0411(11) Uani 1 1 d . . .
H4 H 0.9270 0.7533 0.1831 0.049 Uiso 1 1 calc R . .
C5 C 0.9597(4) 0.7715(3) 0.2642(2) 0.0480(12) Uani 1 1 d . . .
H5 H 1.0072 0.7220 0.2719 0.058 Uiso 1 1 calc R . .
C6 C 0.9380(4) 0.8246(4) 0.3054(2) 0.0500(13) Uani 1 1 d . . .
H6 H 0.9708 0.8122 0.3412 0.060 Uiso 1 1 calc R . .
C7 C 0.8643(4) 0.8993(3) 0.29271(19) 0.0432(11) Uani 1 1 d . . .
C8 C 0.8342(4) 0.9586(4) 0.3315(2) 0.0533(13) Uani 1 1 d . . .
H8 H 0.8629 0.9500 0.3682 0.064 Uiso 1 1 calc R . .
C9 C 0.7634(4) 1.0281(4) 0.3153(2) 0.0599(15) Uani 1 1 d . . .
H9 H 0.7435 1.0658 0.3415 0.072 Uiso 1 1 calc R . .
C10 C 0.7187(4) 1.0454(4) 0.26010(19) 0.0484(12) Uani 1 1 d . . .
H10 H 0.6706 1.0940 0.2502 0.058 Uiso 1 1 calc R . .
C11 C 0.7474(3) 0.9895(3) 0.22123(18) 0.0391(10) Uani 1 1 d . . .
C12 C 0.8190(3) 0.9145(3) 0.23717(18) 0.0361(10) Uani 1 1 d . . .
C13 C 0.6640(3) 1.0717(3) 0.13821(19) 0.0396(11) Uani 1 1 d . . .
C14 C 0.6485(3) 1.0600(3) 0.07834(18) 0.0374(10) Uani 1 1 d . . .
C15 C 0.5999(3) 1.1326(3) 0.04385(19) 0.0411(11) Uani 1 1 d . . .
H15 H 0.5798 1.1884 0.0582 0.049 Uiso 1 1 calc R . .
C16 C 0.5827(4) 1.1202(3) -0.0105(2) 0.0455(12) Uani 1 1 d . . .
H16 H 0.5537 1.1686 -0.0339 0.055 Uiso 1 1 calc R . .
C17 C 0.6094(3) 1.0330(3) -0.0316(2) 0.0430(11) Uani 1 1 d . . .
C18 C 0.6585(3) 0.9617(3) 0.00553(18) 0.0401(11) Uani 1 1 d . . .
C19 C 0.6803(4) 0.8727(4) -0.01487(19) 0.0457(12) Uani 1 1 d . . .
H19 H 0.7113 0.8254 0.0088 0.055 Uiso 1 1 calc R . .
C20 C 0.6554(4) 0.8563(4) -0.0699(2) 0.0521(13) Uani 1 1 d . . .
H20 H 0.6693 0.7974 -0.0831 0.063 Uiso 1 1 calc R . .
C21 C 0.6095(4) 0.9270(4) -0.1064(2) 0.0581(14) Uani 1 1 d . . .
H21 H 0.5945 0.9148 -0.1435 0.070 Uiso 1 1 calc R . .
C22 C 0.5870(4) 1.0130(4) -0.0879(2) 0.0550(14) Uani 1 1 d . . .
H22 H 0.5565 1.0593 -0.1124 0.066 Uiso 1 1 calc R . .
C23 C 0.8172(5) 0.2832(4) 0.1132(3) 0.0735(18) Uani 1 1 d . . .
H23A H 0.7577 0.3234 0.1017 0.110 Uiso 1 1 calc R . .
H23B H 0.7964 0.2264 0.1289 0.110 Uiso 1 1 calc R . .
H23C H 0.8459 0.2671 0.0825 0.110 Uiso 1 1 calc R . .
C24 C 0.8976(5) 0.3339(4) 0.1545(2) 0.0628(15) Uani 1 1 d . . .
H24A H 0.8685 0.3527 0.1851 0.075 Uiso 1 1 calc R . .
H24B H 0.9568 0.2928 0.1676 0.075 Uiso 1 1 calc R . .
C25 C 1.0034(4) 0.4733(4) 0.1586(2) 0.0494(12) Uani 1 1 d . . .
C26 C 1.0491(5) 0.4596(5) 0.2131(2) 0.0698(17) Uani 1 1 d . . .
H26 H 1.0287 0.4090 0.2320 0.084 Uiso 1 1 calc R . .
C27 C 1.1263(6) 0.5223(6) 0.2395(3) 0.084(2) Uani 1 1 d . . .
H27 H 1.1575 0.5127 0.2758 0.101 Uiso 1 1 calc R . .
C28 C 1.1555(5) 0.5962(5) 0.2127(3) 0.0744(19) Uani 1 1 d . . .
H28 H 1.2074 0.6365 0.2309 0.089 Uiso 1 1 calc R . .
C29 C 1.1091(4) 0.6143(4) 0.1577(2) 0.0555(14) Uani 1 1 d . . .
C30 C 1.0316(4) 0.5505(3) 0.1298(2) 0.0439(11) Uani 1 1 d . A .
C31 C 1.1426(5) 0.6937(4) 0.1326(3) 0.0707(18) Uani 1 1 d . A .
H31 H 1.1966 0.7292 0.1531 0.085 Uiso 1 1 calc R . .
C32 C 1.1684(14) 0.7914(13) 0.0500(7) 0.108(6) Uiso 0.556(12) 1 d P A 1
H32 H 1.2164 0.7698 0.0277 0.129 Uiso 0.556(12) 1 d PR A 1
C33 C 1.1966(9) 0.8811(8) 0.1014(5) 0.076(4) Uiso 0.556(12) 1 d P A 1
H33A H 1.1417 0.8816 0.1211 0.115 Uiso 0.556(12) 1 d PR A 1
H33B H 1.2003 0.9418 0.0848 0.115 Uiso 0.556(12) 1 d PR A 1
H33C H 1.2617 0.8679 0.1259 0.115 Uiso 0.556(12) 1 d PR A 1
C34 C 1.0585(10) 0.8521(8) 0.0267(5) 0.069(3) Uiso 0.556(12) 1 d P A 1
H34A H 1.0230 0.8666 0.0556 0.083 Uiso 0.556(12) 1 d PR A 1
H34B H 1.0695 0.9096 0.0076 0.083 Uiso 0.556(12) 1 d PR A 1
C32' C 1.1358(12) 0.8114(11) 0.0652(6) 0.063(4) Uiso 0.444(12) 1 d P A 2
H32A H 1.2112 0.8115 0.0716 0.075 Uiso 0.444(12) 1 d PR A 2
H32B H 1.1158 0.8612 0.0874 0.075 Uiso 0.444(12) 1 d PR A 2
C33' C 1.109(2) 0.931(2) 0.0102(12) 0.183(12) Uiso 0.444(12) 1 d P A 2
H33D H 1.0450 0.9594 0.0150 0.275 Uiso 0.444(12) 1 d PR A 2
H33E H 1.1244 0.9528 -0.0231 0.275 Uiso 0.444(12) 1 d PR A 2
H33F H 1.1643 0.9474 0.0400 0.275 Uiso 0.444(12) 1 d PR A 2
C34' C 1.0970(13) 0.8352(10) 0.0078(6) 0.066(4) Uiso 0.444(12) 1 d P A 2
H34' H 1.1493 0.8124 -0.0115 0.079 Uiso 0.444(12) 1 d PR A 2
C35 C 0.9541(5) 0.7900(4) -0.0607(3) 0.0646(16) Uani 1 1 d . A .
H35 H 0.9698 0.8457 -0.0769 0.078 Uiso 1 1 calc R . .
C36 C 0.8774(4) 0.7288(3) -0.0929(2) 0.0508(13) Uani 1 1 d . . .
C37 C 0.8323(5) 0.7564(4) -0.1469(3) 0.0683(17) Uani 1 1 d . . .
H37 H 0.8546 0.8118 -0.1607 0.082 Uiso 1 1 calc R . .
C38 C 0.7572(5) 0.7034(5) -0.1786(3) 0.0738(18) Uani 1 1 d . . .
H38 H 0.7294 0.7219 -0.2142 0.089 Uiso 1 1 calc R . .
C39 C 0.7216(4) 0.6211(4) -0.1581(2) 0.0599(15) Uani 1 1 d . . .
H39 H 0.6690 0.5856 -0.1797 0.072 Uiso 1 1 calc R . .
C40 C 0.7642(4) 0.5923(3) -0.1058(2) 0.0445(12) Uani 1 1 d . . .
C41 C 0.8432(4) 0.6445(3) -0.0722(2) 0.0406(11) Uani 1 1 d . A .
C42 C 0.6474(4) 0.4598(4) -0.1115(2) 0.0522(13) Uani 1 1 d . . .
H42A H 0.6640 0.4325 -0.1439 0.063 Uiso 1 1 calc R . .
H42B H 0.5875 0.5010 -0.1223 0.063 Uiso 1 1 calc R . .
C43 C 0.6243(4) 0.3837(4) -0.0752(2) 0.0692(17) Uani 1 1 d . . .
H43A H 0.6852 0.3455 -0.0632 0.104 Uiso 1 1 calc R . .
H43B H 0.5686 0.3449 -0.0947 0.104 Uiso 1 1 calc R . .
H43C H 0.6039 0.4115 -0.0444 0.104 Uiso 1 1 calc R . .
C44 C 0.6608(4) 0.5915(4) 0.03324(19) 0.0525(13) Uani 1 1 d . . .
H44A H 0.6566 0.5259 0.0426 0.079 Uiso 1 1 calc R . .
H44B H 0.6547 0.6301 0.0637 0.079 Uiso 1 1 calc R . .
H44C H 0.7265 0.6035 0.0238 0.079 Uiso 1 1 calc R . .
C45 C 0.5768(4) 0.6140(4) -0.0127(2) 0.0489(12) Uani 1 1 d . . .
C46 C 0.4523(5) 0.7117(5) 0.2186(3) 0.080(2) Uani 1 1 d . . .
C47 C 0.5428(6) 0.6540(6) 0.2363(3) 0.103(3) Uani 1 1 d . . .
H47A H 0.6038 0.6933 0.2432 0.154 Uiso 1 1 calc R . .
H47B H 0.5476 0.6089 0.2085 0.154 Uiso 1 1 calc R . .
H47C H 0.5375 0.6212 0.2689 0.154 Uiso 1 1 calc R . .
C48 C 0.1112(15) 0.9898(14) 0.2172(8) 0.109(8) Uiso 0.437(15) 1 d P . .
H48A H 0.1579 0.9979 0.2519 0.163 Uiso 0.30 1 calc PR . .
H48B H 0.0432 0.9736 0.2225 0.163 Uiso 0.30 1 calc PR . .
H48C H 0.1074 1.0478 0.1970 0.163 Uiso 0.30 1 calc PR . .
Fe1 Fe 0.76809(5) 0.90446(4) 0.12374(3) 0.03343(18) Uani 1 1 d . . .
Mn1 Mn 0.98807(5) 0.66216(5) 0.03216(3) 0.0416(2) Uani 1 1 d . A .
N1 N 0.8793(3) 0.7474(3) 0.07228(17) 0.0493(10) Uani 1 1 d . . .
N2 N 0.5888(3) 0.7622(3) 0.12414(19) 0.0618(12) Uani 1 1 d . . .
N3 N 0.9599(4) 1.0299(3) 0.1198(2) 0.0718(14) Uani 1 1 d . . .
N4 N 0.8426(3) 0.8605(2) 0.19645(15) 0.0373(9) Uani 1 1 d . . .
N5 N 0.7157(3) 0.9962(2) 0.16491(15) 0.0356(8) Uani 1 1 d . . .
N6 N 0.6815(3) 0.9785(3) 0.06116(14) 0.0367(8) Uani 1 1 d . . .
N7 N 1.1050(4) 0.7217(3) 0.0838(2) 0.0674(13) Uani 1 1 d . . .
N8 N 1.0027(4) 0.7746(3) -0.0115(2) 0.0617(13) Uani 1 1 d . . .
N9 N 0.5101(4) 0.6320(4) -0.0490(2) 0.0699(14) Uani 1 1 d . . .
N10 N 0.3811(5) 0.7578(5) 0.2055(3) 0.117(3) Uani 1 1 d . . .
O1 O 0.6323(3) 1.1416(2) 0.15841(14) 0.0538(9) Uani 1 1 d . . .
O2 O 0.9865(2) 0.5582(2) 0.07819(13) 0.0430(8) Uani 1 1 d . . .
O3 O 0.8799(2) 0.6132(2) -0.02215(12) 0.0404(7) Uani 1 1 d . . .
O4 O 1.1113(2) 0.5901(2) -0.00508(13) 0.0430(8) Uani 1 1 d . . .
H4X H 1.1538 0.6331 -0.0143 0.052 Uiso 0.10(6) 1 d PR A 1
H4Y H 1.1133 0.5452 -0.0273 0.052 Uiso 0.10(6) 1 d PR A 1
H4X' H 1.0881 0.5642 -0.0357 0.052 Uiso 0.90(6) 1 d PR A 2
H4Y' H 1.1480 0.5470 0.0134 0.052 Uiso 0.90(6) 1 d PR A 2
O5 O 0.9294(3) 0.4159(2) 0.12849(14) 0.0516(9) Uani 1 1 d . . .
O6 O 0.7354(2) 0.5128(2) -0.08164(13) 0.0435(8) Uani 1 1 d . . .
O7 O 0.1465(15) 0.9202(15) 0.1897(8) 0.185(10) Uiso 0.437(15) 1 d P . .
H7 H 0.1817 0.8697 0.1975 0.277 Uiso 0.40 1 d PR . .


_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
C1 N1 1.152(5) . ?
C1 Fe1 1.944(5) . ?
C2 N2 1.156(6) . ?
C2 Fe1 1.944(5) . ?
C3 N3 1.147(6) . ?
C3 Fe1 1.956(5) . ?
C4 N4 1.326(6) . ?
C4 C5 1.399(7) . ?
C5 C6 1.360(7) . ?
C6 C7 1.422(7) . ?
C7 C8 1.408(7) . ?
C7 C12 1.416(6) . ?
C8 C9 1.354(7) . ?
C9 C10 1.412(7) . ?
C10 C11 1.375(6) . ?
C11 N5 1.395(6) . ?
C11 C12 1.417(6) . ?
C12 N4 1.369(5) . ?
C13 O1 1.225(5) . ?
C13 N5 1.362(6) . ?
C13 C14 1.490(6) . ?
C14 N6 1.335(5) . ?
C14 C15 1.406(6) . ?
C15 C16 1.353(7) . ?
C16 C17 1.415(7) . ?
C17 C22 1.415(7) . ?
C17 C18 1.431(6) . ?
C18 N6 1.391(6) . ?
C18 C19 1.412(6) . ?
C19 C20 1.375(7) . ?
C20 C21 1.404(7) . ?
C21 C22 1.358(8) . ?
C23 C24 1.497(8) . ?
C24 O5 1.437(6) . ?
C25 O5 1.365(6) . ?
C25 C26 1.390(7) . ?
C25 C30 1.405(7) . ?
C26 C27 1.402(9) . ?
C27 C28 1.343(9) . ?
C28 C29 1.415(8) . ?
C29 C31 1.405(8) . ?
C29 C30 1.428(7) . ?
C30 O2 1.313(6) . ?
C31 N7 1.288(8) . ?
C32 N7 1.643(18) . ?
C32 C34 1.67(2) . ?
C32 C33 1.80(2) . ?
C34 N8 1.537(12) . ?
C32' N7 1.438(15) . ?
C32' C34' 1.47(2) . ?
C33' C34' 1.36(3) . ?
C34' N8 1.499(15) . ?
C35 N8 1.286(8) . ?
C35 C36 1.439(8) . ?
C36 C41 1.412(6) . ?
C36 C37 1.419(8) . ?
C37 C38 1.356(9) . ?
C38 C39 1.394(8) . ?
C39 C40 1.379(7) . ?
C40 O6 1.369(6) . ?
C40 C41 1.402(7) . ?
C41 O3 1.327(5) . ?
C42 O6 1.446(5) . ?
C42 C43 1.485(8) . ?
C44 C45 1.453(7) . ?
C45 N9 1.152(6) . ?
C46 N10 1.130(8) . ?
C46 C47 1.431(10) . ?
C48 O7 1.34(2) . ?
Fe1 N5 1.882(4) . ?
Fe1 N4 1.985(4) . ?
Fe1 N6 2.027(4) . ?
Mn1 O2 1.876(3) . ?
Mn1 O3 1.881(3) . ?
Mn1 N8 1.966(5) . ?
Mn1 N7 1.976(5) . ?
Mn1 N1 2.268(4) . ?
Mn1 O4 2.281(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe1 175.3(4) . . ?
N2 C2 Fe1 178.3(4) . . ?
N3 C3 Fe1 175.4(5) . . ?
N4 C4 C5 123.1(5) . . ?
C6 C5 C4 120.4(5) . . ?
C5 C6 C7 118.8(5) . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 C6 124.4(5) . . ?
C12 C7 C6 117.1(4) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C10 122.3(5) . . ?
C11 C10 C9 119.0(5) . . ?
C10 C11 N5 128.3(4) . . ?
C10 C11 C12 119.7(4) . . ?
N5 C11 C12 112.0(4) . . ?
N4 C12 C7 123.0(4) . . ?
N4 C12 C11 116.6(4) . . ?
C7 C12 C11 120.4(4) . . ?
O1 C13 N5 127.1(4) . . ?
O1 C13 C14 121.8(4) . . ?
N5 C13 C14 111.1(4) . . ?
N6 C14 C15 124.3(4) . . ?
N6 C14 C13 116.2(4) . . ?
C15 C14 C13 119.4(4) . . ?
C16 C15 C14 119.2(4) . . ?
C15 C16 C17 119.5(5) . . ?
C16 C17 C22 122.4(5) . . ?
C16 C17 C18 118.6(4) . . ?
C22 C17 C18 118.9(5) . . ?
N6 C18 C19 120.2(4) . . ?
N6 C18 C17 120.7(4) . . ?
C19 C18 C17 119.1(4) . . ?
C20 C19 C18 119.7(5) . . ?
C19 C20 C21 121.2(5) . . ?
C22 C21 C20 120.4(5) . . ?
C21 C22 C17 120.6(5) . . ?
O5 C24 C23 107.4(5) . . ?
O5 C25 C26 124.9(5) . . ?
O5 C25 C30 114.1(4) . . ?
C26 C25 C30 121.0(5) . . ?
C25 C26 C27 119.7(6) . . ?
C28 C27 C26 120.6(6) . . ?
C27 C28 C29 121.7(6) . . ?
C31 C29 C28 118.5(6) . . ?
C31 C29 C30 122.8(5) . . ?
C28 C29 C30 118.7(6) . . ?
O2 C30 C25 117.7(4) . . ?
O2 C30 C29 123.9(5) . . ?
C25 C30 C29 118.3(5) . . ?
N7 C31 C29 125.7(5) . . ?
N7 C32 C34 89.6(11) . . ?
N7 C32 C33 95.6(11) . . ?
C34 C32 C33 85.4(11) . . ?
N8 C34 C32 96.6(10) . . ?
N7 C32' C34' 117.4(12) . . ?
C33' C34' C32' 100.0(17) . . ?
C33' C34' N8 131.2(17) . . ?
C32' C34' N8 106.1(12) . . ?
N8 C35 C36 125.8(5) . . ?
C41 C36 C37 119.1(5) . . ?
C41 C36 C35 122.6(5) . . ?
C37 C36 C35 118.3(5) . . ?
C38 C37 C36 121.1(5) . . ?
C37 C38 C39 120.1(6) . . ?
C40 C39 C38 120.2(6) . . ?
O6 C40 C39 125.1(5) . . ?
O6 C40 C41 113.7(4) . . ?
C39 C40 C41 121.2(5) . . ?
O3 C41 C40 118.1(4) . . ?
O3 C41 C36 123.6(5) . . ?
C40 C41 C36 118.3(5) . . ?
O6 C42 C43 107.6(4) . . ?
N9 C45 C44 179.8(7) . . ?
N10 C46 C47 178.9(8) . . ?
N5 Fe1 C2 94.74(17) . . ?
N5 Fe1 C1 172.87(18) . . ?
C2 Fe1 C1 87.52(19) . . ?
N5 Fe1 C3 92.09(17) . . ?
C2 Fe1 C3 173.17(19) . . ?
C1 Fe1 C3 85.73(18) . . ?
N5 Fe1 N4 82.61(15) . . ?
C2 Fe1 N4 91.55(17) . . ?
C1 Fe1 N4 90.58(17) . . ?
C3 Fe1 N4 89.58(17) . . ?
N5 Fe1 N6 82.18(15) . . ?
C2 Fe1 N6 91.73(17) . . ?
C1 Fe1 N6 104.54(17) . . ?
C3 Fe1 N6 88.94(17) . . ?
N4 Fe1 N6 164.65(15) . . ?
O2 Mn1 O3 93.22(13) . . ?
O2 Mn1 N8 174.44(18) . . ?
O3 Mn1 N8 92.18(18) . . ?
O2 Mn1 N7 92.05(18) . . ?
O3 Mn1 N7 174.45(19) . . ?
N8 Mn1 N7 82.5(2) . . ?
O2 Mn1 N1 92.71(15) . . ?
O3 Mn1 N1 94.03(14) . . ?
N8 Mn1 N1 88.23(18) . . ?
N7 Mn1 N1 87.47(18) . . ?
O2 Mn1 O4 90.51(13) . . ?
O3 Mn1 O4 91.60(12) . . ?
N8 Mn1 O4 88.01(16) . . ?
N7 Mn1 O4 86.60(17) . . ?
N1 Mn1 O4 173.34(13) . . ?
C1 N1 Mn1 165.2(4) . . ?
C4 N4 C12 117.6(4) . . ?
C4 N4 Fe1 130.4(3) . . ?
C12 N4 Fe1 111.9(3) . . ?
C13 N5 C11 124.4(4) . . ?
C13 N5 Fe1 117.9(3) . . ?
C11 N5 Fe1 116.8(3) . . ?
C14 N6 C18 117.4(4) . . ?
C14 N6 Fe1 111.0(3) . . ?
C18 N6 Fe1 131.4(3) . . ?
C31 N7 C32' 120.3(7) . . ?
C31 N7 C32 123.2(7) . . ?
C31 N7 Mn1 125.7(4) . . ?
C32' N7 Mn1 113.2(7) . . ?
C32 N7 Mn1 108.9(6) . . ?
C35 N8 C34' 115.0(7) . . ?
C35 N8 C34 123.7(6) . . ?
C35 N8 Mn1 126.2(4) . . ?
C34' N8 Mn1 116.9(6) . . ?
C34 N8 Mn1 108.4(6) . . ?
C30 O2 Mn1 128.1(3) . . ?
C41 O3 Mn1 129.3(3) . . ?
C25 O5 C24 117.9(4) . . ?
C40 O6 C42 117.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 1012523'
