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

data_1
_database_code_depnum_ccdc_archive 'CCDC 281465'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 Fe N4 O6'
_chemical_formula_weight         730.63

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

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

_cell_length_a                   35.748(4)
_cell_length_b                   9.2370(10)
_cell_length_c                   25.145(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.473(2)
_cell_angle_gamma                90.00
_cell_volume                     7298.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    1254
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      17.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_number            17533
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6406
_reflns_number_gt                2355
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6406
_refine_ls_number_parameters     488
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36000(2) 1.15565(8) 1.29932(3) 0.0767(2) Uani 1 1 d . . .
O1 O 0.41926(8) 0.8037(3) 1.09897(13) 0.0744(10) Uani 1 1 d . . .
H1B H 0.4426 0.7794 1.1033 0.112 Uiso 1 1 calc R . .
O2 O 0.29233(9) 0.8762(3) 1.05418(13) 0.0813(11) Uani 1 1 d . . .
O3 O 0.45456(10) 0.6428(4) 1.26520(15) 0.1145(14) Uani 1 1 d . . .
O4 O 0.33410(8) 0.5291(3) 1.12970(12) 0.0727(9) Uani 1 1 d . . .
H4C H 0.3126 0.4944 1.1018 0.109 Uiso 1 1 calc R . .
N1 N 0.36043(11) 0.9330(4) 1.11597(17) 0.0631(11) Uani 1 1 d . . .
H1A H 0.3868 0.9169 1.1269 0.076 Uiso 1 1 calc R . .
N2 N 0.34915(11) 1.0315(4) 1.14709(17) 0.0647(11) Uani 1 1 d . . .
N3 N 0.38907(12) 0.7750(4) 1.26949(17) 0.0719(12) Uani 1 1 d . . .
N4 N 0.38419(11) 0.6782(4) 1.22510(15) 0.0644(11) Uani 1 1 d . . .
H4B H 0.3591 0.6572 1.1968 0.077 Uiso 1 1 calc R . .
C1 C 0.36936(15) 0.4675(5) 1.1306(2) 0.0582(13) Uani 1 1 d . . .
C2 C 0.36568(13) 0.3675(5) 1.08911(19) 0.0597(13) Uani 1 1 d . . .
H2A H 0.3387 0.3385 1.0601 0.072 Uiso 1 1 calc R . .
C3 C 0.40143(16) 0.3063(5) 1.0884(2) 0.0623(13) Uani 1 1 d . . .
C4 C 0.39917(16) 0.2004(5) 1.0471(2) 0.0813(16) Uani 1 1 d . . .
H4A H 0.3727 0.1679 1.0178 0.098 Uiso 1 1 calc R . .
C5 C 0.4346(2) 0.1445(6) 1.0489(3) 0.109(2) Uani 1 1 d . . .
H5A H 0.4324 0.0743 1.0210 0.130 Uiso 1 1 calc R . .
C6 C 0.4746(2) 0.1917(8) 1.0922(3) 0.130(3) Uani 1 1 d . . .
H6A H 0.4989 0.1508 1.0938 0.157 Uiso 1 1 calc R . .
C7 C 0.47855(17) 0.2971(7) 1.1324(3) 0.122(2) Uani 1 1 d . . .
H7A H 0.5054 0.3308 1.1601 0.147 Uiso 1 1 calc R . .
C8 C 0.44211(17) 0.3552(6) 1.1322(2) 0.0728(14) Uani 1 1 d . . .
C9 C 0.44464(14) 0.4581(6) 1.1739(2) 0.0768(15) Uani 1 1 d . . .
H9A H 0.4715 0.4908 1.2021 0.092 Uiso 1 1 calc R . .
C10 C 0.40990(14) 0.5145(5) 1.1761(2) 0.0559(13) Uani 1 1 d . . .
C11 C 0.41813(17) 0.6165(6) 1.2256(2) 0.0699(15) Uani 1 1 d . . .
C12 C 0.35467(18) 0.8289(5) 1.2657(2) 0.0667(14) Uani 1 1 d . . .
C13 C 0.31045(13) 0.7891(5) 1.2172(2) 0.0877(16) Uani 1 1 d . . .
H13A H 0.3124 0.7168 1.1911 0.132 Uiso 1 1 calc R . .
H13B H 0.2965 0.8735 1.1938 0.132 Uiso 1 1 calc R . .
H13C H 0.2944 0.7516 1.2357 0.132 Uiso 1 1 calc R . .
C14 C 0.3591(2) 0.9378(6) 1.3104(3) 0.0830(16) Uani 1 1 d . . .
C15 C 0.3985(2) 0.9987(7) 1.3538(3) 0.109(2) Uani 1 1 d . . .
H15A H 0.4266 0.9734 1.3588 0.131 Uiso 1 1 calc R . .
C16 C 0.3903(2) 1.1035(7) 1.3885(3) 0.126(2) Uani 1 1 d U . .
H16A H 0.4114 1.1623 1.4217 0.152 Uiso 1 1 calc R . .
C17 C 0.3477(2) 1.1036(7) 1.3674(3) 0.118(2) Uani 1 1 d U . .
H17A H 0.3330 1.1677 1.3825 0.142 Uiso 1 1 calc R . .
C18 C 0.3267(2) 1.0072(7) 1.3187(3) 0.106(2) Uani 1 1 d U . .
H18A H 0.2960 0.9890 1.2960 0.128 Uiso 1 1 calc R . .
C19 C 0.39313(16) 1.2884(6) 1.2733(2) 0.0870(17) Uani 1 1 d . . .
H19A H 0.4242 1.2920 1.2921 0.104 Uiso 1 1 calc R . .
C20 C 0.3687(2) 1.3697(6) 1.2916(3) 0.0962(19) Uani 1 1 d . . .
H20A H 0.3791 1.4414 1.3243 0.115 Uiso 1 1 calc R . .
C21 C 0.32678(19) 1.3331(6) 1.2542(3) 0.0966(18) Uani 1 1 d . . .
H21A H 0.3023 1.3736 1.2565 0.116 Uiso 1 1 calc R . .
C22 C 0.32477(16) 1.2244(5) 1.2128(2) 0.0782(15) Uani 1 1 d . . .
H22A H 0.2990 1.1785 1.1813 0.094 Uiso 1 1 calc R . .
C23 C 0.36708(17) 1.1963(5) 1.2254(2) 0.0627(13) Uani 1 1 d . . .
C24 C 0.37954(15) 1.0914(5) 1.1934(2) 0.0626(14) Uani 1 1 d . . .
C25 C 0.42684(13) 1.0579(5) 1.21818(19) 0.0849(16) Uani 1 1 d . . .
H25A H 0.4303 0.9875 1.1927 0.127 Uiso 1 1 calc R . .
H25B H 0.4382 1.0201 1.2585 0.127 Uiso 1 1 calc R . .
H25C H 0.4417 1.1449 1.2189 0.127 Uiso 1 1 calc R . .
C26 C 0.32999(15) 0.8629(5) 1.0686(2) 0.0562(12) Uani 1 1 d . . .
C27 C 0.34509(15) 0.7622(5) 1.0362(2) 0.0539(12) Uani 1 1 d . . .
C28 C 0.31367(14) 0.6908(5) 0.9878(2) 0.0630(13) Uani 1 1 d . . .
H28A H 0.2855 0.7087 0.9781 0.076 Uiso 1 1 calc R . .
C29 C 0.32162(16) 0.5920(5) 0.9518(2) 0.0600(13) Uani 1 1 d . . .
C30 C 0.28914(15) 0.5183(5) 0.9023(2) 0.0765(15) Uani 1 1 d . . .
H30A H 0.2609 0.5351 0.8924 0.092 Uiso 1 1 calc R . .
C31 C 0.29787(18) 0.4245(6) 0.8689(2) 0.0913(18) Uani 1 1 d . . .
H31A H 0.2760 0.3790 0.8356 0.110 Uiso 1 1 calc R . .
C32 C 0.3404(2) 0.3962(6) 0.8849(3) 0.0930(19) Uani 1 1 d . . .
H32A H 0.3465 0.3295 0.8624 0.112 Uiso 1 1 calc R . .
C33 C 0.37303(16) 0.4634(6) 0.9324(2) 0.0799(16) Uani 1 1 d . . .
H33A H 0.4010 0.4431 0.9419 0.096 Uiso 1 1 calc R . .
C34 C 0.36436(16) 0.5640(5) 0.9673(2) 0.0612(13) Uani 1 1 d . . .
C35 C 0.39688(14) 0.6366(5) 1.0168(2) 0.0659(13) Uani 1 1 d . . .
H35A H 0.4251 0.6186 1.0269 0.079 Uiso 1 1 calc R . .
C36 C 0.38797(14) 0.7328(5) 1.0502(2) 0.0572(13) Uani 1 1 d . . .
O5 O 0.23582(8) 1.0489(3) 0.96479(13) 0.0865(11) Uani 1 1 d . . .
H5B H 0.2507 1.0032 0.9958 0.104 Uiso 1 1 calc R . .
C37 C 0.26198(15) 1.1387(6) 0.9508(2) 0.0960(17) Uani 1 1 d . . .
H37A H 0.2866 1.1684 0.9880 0.115 Uiso 1 1 calc R . .
H37B H 0.2463 1.2251 0.9304 0.115 Uiso 1 1 calc R . .
C38 C 0.27620(15) 1.0647(6) 0.9122(2) 0.119(2) Uani 1 1 d . . .
H38A H 0.2930 1.1299 0.9024 0.178 Uiso 1 1 calc R . .
H38B H 0.2519 1.0336 0.8756 0.178 Uiso 1 1 calc R . .
H38C H 0.2931 0.9821 0.9331 0.178 Uiso 1 1 calc R . .
O6 O 0.5024(7) 0.763(2) 1.1268(11) 0.101(5) Uani 0.684(14) 1 d PU A 1
H6B H 0.5115 0.7253 1.1603 0.151 Uiso 0.684(14) 1 calc PR A 1
C39 C 0.5209(6) 0.6851(18) 1.0915(10) 0.127(6) Uani 0.684(14) 1 d PU A 1
H39A H 0.5517 0.6868 1.1136 0.153 Uiso 0.684(14) 1 calc PR A 1
H39B H 0.5115 0.5851 1.0842 0.153 Uiso 0.684(14) 1 calc PR A 1
C40 C 0.5058(3) 0.7611(13) 1.0360(6) 0.149(5) Uani 0.684(14) 1 d PU A 1
H40A H 0.5175 0.7185 1.0123 0.223 Uiso 0.684(14) 1 calc PR A 1
H40B H 0.5144 0.8607 1.0441 0.223 Uiso 0.684(14) 1 calc PR A 1
H40C H 0.4753 0.7557 1.0142 0.223 Uiso 0.684(14) 1 calc PR A 1
O6' O 0.4948(14) 0.726(5) 1.1190(19) 0.087(7) Uani 0.316(14) 1 d PU A 2
H6'A H 0.4894 0.8046 1.1290 0.131 Uiso 0.316(14) 1 calc PR A 2
C39' C 0.5108(12) 0.745(4) 1.086(2) 0.105(8) Uani 0.316(14) 1 d PU A 2
H39C H 0.5374 0.7982 1.1073 0.126 Uiso 0.316(14) 1 calc PR A 2
H39D H 0.4917 0.7989 1.0502 0.126 Uiso 0.316(14) 1 calc PR A 2
C40' C 0.5186(7) 0.590(3) 1.0698(12) 0.145(9) Uani 0.316(14) 1 d PU A 2
H40D H 0.5309 0.5950 1.0432 0.218 Uiso 0.316(14) 1 calc PR A 2
H40E H 0.4920 0.5386 1.0499 0.218 Uiso 0.316(14) 1 calc PR A 2
H40F H 0.5376 0.5389 1.1060 0.218 Uiso 0.316(14) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.1096(6) 0.0582(5) 0.0723(5) -0.0030(4) 0.0515(5) -0.0068(5)
O1 0.0545(19) 0.090(3) 0.075(2) -0.003(2) 0.0279(19) 0.0014(18)
O2 0.051(2) 0.108(3) 0.080(2) -0.0093(19) 0.027(2) 0.008(2)
O3 0.060(2) 0.159(4) 0.087(3) -0.039(3) 0.005(2) -0.005(3)
O4 0.0526(19) 0.088(3) 0.071(2) -0.0057(18) 0.0243(18) -0.0062(18)
N1 0.056(3) 0.070(3) 0.062(3) 0.002(2) 0.027(2) 0.003(2)
N2 0.075(3) 0.067(3) 0.053(3) 0.002(2) 0.031(3) 0.000(2)
N3 0.091(3) 0.058(3) 0.066(3) 0.005(2) 0.037(3) 0.001(3)
N4 0.068(3) 0.060(3) 0.058(3) -0.001(2) 0.023(2) 0.000(2)
C1 0.053(3) 0.060(4) 0.061(4) 0.011(3) 0.027(3) 0.005(3)
C2 0.055(3) 0.057(4) 0.060(3) 0.008(3) 0.021(3) -0.003(3)
C3 0.065(4) 0.053(4) 0.066(4) 0.011(3) 0.029(3) 0.007(3)
C4 0.086(4) 0.066(4) 0.091(4) -0.002(3) 0.041(4) 0.000(3)
C5 0.111(5) 0.100(5) 0.131(6) -0.012(4) 0.072(5) 0.015(5)
C6 0.094(5) 0.151(8) 0.151(7) -0.005(5) 0.062(5) 0.044(5)
C7 0.071(4) 0.150(7) 0.133(6) -0.012(5) 0.038(4) 0.039(4)
C8 0.063(4) 0.079(4) 0.069(4) 0.009(3) 0.026(3) 0.010(4)
C9 0.041(3) 0.101(5) 0.069(4) 0.008(3) 0.010(3) 0.006(3)
C10 0.040(3) 0.062(4) 0.052(3) 0.006(3) 0.011(3) -0.005(3)
C11 0.061(4) 0.075(4) 0.064(4) -0.001(3) 0.022(3) -0.002(3)
C12 0.100(5) 0.050(4) 0.057(4) 0.006(3) 0.044(4) -0.005(4)
C13 0.085(4) 0.087(5) 0.094(4) 0.001(3) 0.045(4) 0.008(3)
C14 0.119(5) 0.059(4) 0.077(5) 0.007(3) 0.052(4) -0.014(4)
C15 0.167(6) 0.077(5) 0.064(4) 0.009(3) 0.040(5) 0.025(5)
C16 0.205(6) 0.091(5) 0.067(4) -0.007(3) 0.052(5) -0.011(5)
C17 0.190(6) 0.108(5) 0.107(5) -0.008(4) 0.111(5) -0.020(5)
C18 0.163(5) 0.079(4) 0.123(5) -0.008(3) 0.105(5) -0.029(4)
C19 0.106(5) 0.068(4) 0.100(5) -0.013(3) 0.059(4) -0.018(4)
C20 0.140(6) 0.059(4) 0.100(5) -0.015(3) 0.066(5) -0.025(4)
C21 0.123(5) 0.074(5) 0.103(5) 0.005(4) 0.062(4) 0.028(4)
C22 0.082(4) 0.070(4) 0.081(4) -0.001(3) 0.038(4) 0.006(3)
C23 0.084(4) 0.049(4) 0.058(4) 0.001(3) 0.036(3) -0.013(3)
C24 0.073(4) 0.062(4) 0.057(4) 0.006(3) 0.034(3) -0.014(3)
C25 0.075(4) 0.098(4) 0.075(4) -0.010(3) 0.030(3) -0.022(3)
C26 0.059(3) 0.056(3) 0.046(3) 0.006(3) 0.018(3) -0.002(3)
C27 0.056(3) 0.056(3) 0.048(3) 0.006(3) 0.023(3) 0.003(3)
C28 0.060(3) 0.069(4) 0.059(3) 0.015(3) 0.028(3) 0.005(3)
C29 0.064(4) 0.065(4) 0.050(3) 0.005(3) 0.026(3) 0.000(3)
C30 0.077(4) 0.079(4) 0.064(4) -0.002(3) 0.026(4) 0.000(3)
C31 0.108(5) 0.089(5) 0.080(4) -0.025(3) 0.047(4) -0.014(4)
C32 0.136(6) 0.076(5) 0.094(5) -0.019(3) 0.076(5) -0.011(4)
C33 0.098(4) 0.071(4) 0.088(4) 0.001(3) 0.058(4) 0.002(3)
C34 0.068(4) 0.063(4) 0.057(4) 0.009(3) 0.034(3) -0.001(3)
C35 0.059(3) 0.071(4) 0.076(4) 0.013(3) 0.039(3) 0.011(3)
C36 0.050(3) 0.064(4) 0.049(3) 0.012(3) 0.016(3) 0.002(3)
O5 0.056(2) 0.111(3) 0.084(3) 0.011(2) 0.026(2) -0.0079(19)
C37 0.091(4) 0.091(5) 0.108(5) -0.017(4) 0.049(4) -0.014(4)
C38 0.134(5) 0.113(5) 0.142(6) 0.018(4) 0.092(5) 0.021(4)
O6 0.075(9) 0.129(8) 0.089(9) -0.009(6) 0.030(8) 0.010(6)
C39 0.102(10) 0.139(14) 0.102(9) -0.040(10) 0.017(8) 0.007(9)
C40 0.118(8) 0.214(12) 0.115(10) -0.002(8) 0.055(7) -0.027(8)
O6' 0.048(11) 0.164(19) 0.047(10) -0.001(12) 0.021(9) 0.020(12)
C39' 0.065(12) 0.165(18) 0.090(13) -0.009(15) 0.040(11) -0.023(13)
C40' 0.082(11) 0.190(19) 0.132(15) -0.039(14) 0.026(12) 0.013(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C19 2.018(5) . ?
Fe1 C17 2.019(5) . ?
Fe1 C15 2.019(5) . ?
Fe1 C18 2.022(5) . ?
Fe1 C21 2.025(5) . ?
Fe1 C20 2.025(5) . ?
Fe1 C22 2.027(5) . ?
Fe1 C23 2.028(4) . ?
Fe1 C16 2.029(6) . ?
Fe1 C14 2.034(5) . ?
O1 C36 1.370(4) . ?
O2 C26 1.222(4) . ?
O3 C11 1.229(5) . ?
O4 C1 1.373(4) . ?
N1 C26 1.336(5) . ?
N1 N2 1.380(4) . ?
N2 C24 1.279(5) . ?
N3 C12 1.287(5) . ?
N3 N4 1.375(4) . ?
N4 C11 1.335(5) . ?
C1 C2 1.352(5) . ?
C1 C10 1.420(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.401(5) . ?
C3 C8 1.415(5) . ?
C4 C5 1.350(5) . ?
C5 C6 1.391(6) . ?
C6 C7 1.362(7) . ?
C7 C8 1.406(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.372(5) . ?
C10 C11 1.474(6) . ?
C12 C14 1.460(6) . ?
C12 C13 1.511(5) . ?
C14 C18 1.422(6) . ?
C14 C15 1.425(6) . ?
C15 C16 1.425(7) . ?
C16 C17 1.352(7) . ?
C17 C18 1.407(7) . ?
C19 C20 1.387(6) . ?
C19 C23 1.405(6) . ?
C20 C21 1.377(6) . ?
C21 C22 1.424(6) . ?
C22 C23 1.414(5) . ?
C23 C24 1.458(6) . ?
C24 C25 1.530(5) . ?
C26 C27 1.497(5) . ?
C27 C28 1.370(5) . ?
C27 C36 1.426(5) . ?
C28 C29 1.405(5) . ?
C29 C34 1.409(5) . ?
C29 C30 1.409(5) . ?
C30 C31 1.342(5) . ?
C31 C32 1.400(6) . ?
C32 C33 1.357(6) . ?
C33 C34 1.410(6) . ?
C34 C35 1.404(5) . ?
C35 C36 1.361(5) . ?
O5 C37 1.414(5) . ?
C37 C38 1.463(5) . ?
O6 C39 1.52(3) . ?
C39 C40 1.42(2) . ?
O6' C39' 1.22(7) . ?
C39' C40' 1.56(5) . ?

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
C19 Fe1 C17 145.0(3) . . ?
C19 Fe1 C15 109.9(2) . . ?
C17 Fe1 C15 66.9(2) . . ?
C19 Fe1 C18 173.8(3) . . ?
C17 Fe1 C18 40.75(19) . . ?
C15 Fe1 C18 68.8(2) . . ?
C19 Fe1 C21 66.7(2) . . ?
C17 Fe1 C21 111.2(2) . . ?
C15 Fe1 C21 171.7(3) . . ?
C18 Fe1 C21 115.4(3) . . ?
C19 Fe1 C20 40.14(16) . . ?
C17 Fe1 C20 114.8(3) . . ?
C15 Fe1 C20 132.9(3) . . ?
C18 Fe1 C20 145.1(3) . . ?
C21 Fe1 C20 39.77(17) . . ?
C19 Fe1 C22 67.81(19) . . ?
C17 Fe1 C22 135.2(3) . . ?
C15 Fe1 C22 145.8(2) . . ?
C18 Fe1 C22 109.6(2) . . ?
C21 Fe1 C22 41.14(16) . . ?
C20 Fe1 C22 68.7(2) . . ?
C19 Fe1 C23 40.64(16) . . ?
C17 Fe1 C23 174.2(3) . . ?
C15 Fe1 C23 114.4(2) . . ?
C18 Fe1 C23 133.8(2) . . ?
C21 Fe1 C23 68.46(19) . . ?
C20 Fe1 C23 68.88(19) . . ?
C22 Fe1 C23 40.82(15) . . ?
C19 Fe1 C16 114.6(3) . . ?
C17 Fe1 C16 39.0(2) . . ?
C15 Fe1 C16 41.20(19) . . ?
C18 Fe1 C16 68.7(3) . . ?
C21 Fe1 C16 132.3(3) . . ?
C20 Fe1 C16 108.2(2) . . ?
C22 Fe1 C16 172.5(3) . . ?
C23 Fe1 C16 145.4(3) . . ?
C19 Fe1 C14 134.1(2) . . ?
C17 Fe1 C14 67.9(2) . . ?
C15 Fe1 C14 41.15(19) . . ?
C18 Fe1 C14 41.05(18) . . ?
C21 Fe1 C14 146.5(3) . . ?
C20 Fe1 C14 172.9(3) . . ?
C22 Fe1 C14 114.5(2) . . ?
C23 Fe1 C14 109.0(2) . . ?
C16 Fe1 C14 69.4(2) . . ?
C26 N1 N2 119.4(4) . . ?
C24 N2 N1 116.8(4) . . ?
C12 N3 N4 116.4(4) . . ?
C11 N4 N3 120.4(4) . . ?
C2 C1 O4 121.3(4) . . ?
C2 C1 C10 121.1(4) . . ?
O4 C1 C10 117.6(4) . . ?
C1 C2 C3 122.0(5) . . ?
C4 C3 C2 124.0(5) . . ?
C4 C3 C8 118.3(5) . . ?
C2 C3 C8 117.7(5) . . ?
C5 C4 C3 121.4(5) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C6 C5 120.7(6) . . ?
C6 C7 C8 120.1(6) . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 C3 118.6(5) . . ?
C7 C8 C3 119.2(5) . . ?
C10 C9 C8 123.9(5) . . ?
C9 C10 C1 116.5(5) . . ?
C9 C10 C11 117.2(5) . . ?
C1 C10 C11 126.3(4) . . ?
O3 C11 N4 122.1(5) . . ?
O3 C11 C10 121.2(5) . . ?
N4 C11 C10 116.7(5) . . ?
N3 C12 C14 117.5(5) . . ?
N3 C12 C13 124.1(5) . . ?
C14 C12 C13 118.5(5) . . ?
C18 C14 C15 106.7(5) . . ?
C18 C14 C12 128.8(6) . . ?
C15 C14 C12 124.5(6) . . ?
C18 C14 Fe1 69.0(3) . . ?
C15 C14 Fe1 68.9(3) . . ?
C12 C14 Fe1 125.4(4) . . ?
C16 C15 C14 108.6(6) . . ?
C16 C15 Fe1 69.8(3) . . ?
C14 C15 Fe1 70.0(3) . . ?
C17 C16 C15 106.4(7) . . ?
C17 C16 Fe1 70.1(4) . . ?
C15 C16 Fe1 69.0(3) . . ?
C16 C17 C18 112.0(7) . . ?
C16 C17 Fe1 70.9(4) . . ?
C18 C17 Fe1 69.7(3) . . ?
C17 C18 C14 106.2(6) . . ?
C17 C18 Fe1 69.5(3) . . ?
C14 C18 Fe1 69.9(3) . . ?
C20 C19 C23 110.3(5) . . ?
C20 C19 Fe1 70.2(3) . . ?
C23 C19 Fe1 70.1(3) . . ?
C21 C20 C19 107.0(5) . . ?
C21 C20 Fe1 70.1(3) . . ?
C19 C20 Fe1 69.7(3) . . ?
C20 C21 C22 109.4(5) . . ?
C20 C21 Fe1 70.1(3) . . ?
C22 C21 Fe1 69.5(3) . . ?
C23 C22 C21 106.9(5) . . ?
C23 C22 Fe1 69.6(3) . . ?
C21 C22 Fe1 69.3(3) . . ?
C19 C23 C22 106.3(5) . . ?
C19 C23 C24 128.6(5) . . ?
C22 C23 C24 125.1(5) . . ?
C19 C23 Fe1 69.3(3) . . ?
C22 C23 Fe1 69.5(3) . . ?
C24 C23 Fe1 126.0(3) . . ?
N2 C24 C23 116.1(5) . . ?
N2 C24 C25 125.3(5) . . ?
C23 C24 C25 118.6(4) . . ?
O2 C26 N1 122.0(5) . . ?
O2 C26 C27 122.2(5) . . ?
N1 C26 C27 115.7(4) . . ?
C28 C27 C36 117.2(4) . . ?
C28 C27 C26 115.3(4) . . ?
C36 C27 C26 127.5(5) . . ?
C27 C28 C29 123.6(4) . . ?
C28 C29 C34 117.8(5) . . ?
C28 C29 C30 123.3(5) . . ?
C34 C29 C30 118.9(5) . . ?
C31 C30 C29 121.7(5) . . ?
C30 C31 C32 119.0(5) . . ?
C33 C32 C31 121.8(5) . . ?
C32 C33 C34 119.8(5) . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 C29 119.2(5) . . ?
C33 C34 C29 118.7(5) . . ?
C36 C35 C34 121.4(4) . . ?
C35 C36 O1 122.2(4) . . ?
C35 C36 C27 120.8(4) . . ?
O1 C36 C27 116.9(4) . . ?
O5 C37 C38 111.8(4) . . ?
C40 C39 O6 106.0(15) . . ?
O6' C39' C40' 104(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.036