# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_contact_author_name        'S Brooker'
_publ_contact_author_address     
;
Chemistry Department
University of Otago
PO Box 56
Dunedin
NEW ZEALAND
;

_publ_contact_author_email       SBROOKER@ALKALI.OTAGO.AC.NZ

_publ_section_title              
;
The first X-ray crystal structure determination of
a dinuclear complex trapped in the [low spin-high spin] state:
[FeII2(PMAT)2](BF4)4 DMF
;
loop_
_publ_author_name
'S. Brooker'
'John D. Cashion'
'Marco H. Klingele'
'Boujemaa Moubaraki'
'Keith S. Murray'

data_298k
_database_code_depnum_ccdc_archive 'CCDC 247510'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H47 B4 F16 Fe2 N17 O'
_chemical_formula_weight         1180.84

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4819(2)
_cell_length_b                   11.3759(2)
_cell_length_c                   12.1990(3)
_cell_angle_alpha                63.438(1)
_cell_angle_beta                 72.134(1)
_cell_angle_gamma                73.886(1)
_cell_volume                     1221.39(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20371
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.84
_reflns_number_total             5747
_reflns_number_gt                3633
_reflns_threshold_expression     >2sigma(I)

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

_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.

All non-H refined anisotopically except for the disordered DMF atoms.
DMF disordered across a centre of inversion with the N atom on it.
Both BF4 groups disordered such that there are 8 F atom positions per BF4.
Occupancies of the two sites are 0.65:0.35. DELU used to restrain
the ellipsoids of B2 F25 F26 F27 F28. NH and NH2 hydrogens found and
coordinates refined using restraint that all N-H bond lengths be
approximately equal (SADI).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5747
_refine_ls_number_parameters     420
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.350
_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
Fe2 Fe 0.18087(6) 0.41305(7) 0.40250(6) 0.0333(3) Uani 1 1 d . . .
N1 N 0.2801(4) 0.2953(4) 0.5573(4) 0.0390(10) Uani 1 1 d . . .
N2 N 0.2091(5) 0.2000(5) 0.4171(4) 0.0436(11) Uani 1 1 d D . .
H2X H 0.240(6) 0.194(6) 0.338(4) 0.052 Uiso 1 1 d D . .
N3 N -0.0096(4) 0.3519(4) 0.5066(4) 0.0341(9) Uani 1 1 d . . .
N4 N -0.1256(4) 0.4081(4) 0.5680(4) 0.0347(9) Uani 1 1 d . . .
N5 N -0.3617(5) 0.4754(5) 0.7159(5) 0.0487(12) Uani 1 1 d D . .
H5X H -0.450(4) 0.519(6) 0.702(6) 0.058 Uiso 1 1 d D . .
N6 N -0.1435(5) 0.4936(5) 0.7840(4) 0.0464(11) Uani 1 1 d . . .
N7 N -0.1450(4) 0.2064(4) 0.6115(4) 0.0385(10) Uani 1 1 d . . .
N8 N -0.1909(6) 0.0843(5) 0.6577(5) 0.0600(14) Uani 1 1 d D . .
H8X H -0.215(7) 0.057(7) 0.744(4) 0.072 Uiso 1 1 d D . .
H8Y H -0.277(5) 0.103(7) 0.638(7) 0.072 Uiso 1 1 d D . .
C1 C 0.2897(6) 0.3389(6) 0.6392(5) 0.0487(14) Uani 1 1 d . . .
H1 H 0.2589 0.4286 0.6242 0.058 Uiso 1 1 calc R . .
C2 C 0.3420(7) 0.2594(8) 0.7438(6) 0.0637(18) Uani 1 1 d . . .
H2 H 0.3454 0.2934 0.7993 0.076 Uiso 1 1 calc R . .
C3 C 0.3894(7) 0.1276(8) 0.7642(7) 0.0675(19) Uani 1 1 d . . .
H3 H 0.4263 0.0704 0.8340 0.081 Uiso 1 1 calc R . .
C4 C 0.3819(6) 0.0813(7) 0.6815(6) 0.0614(17) Uani 1 1 d . . .
H4 H 0.4134 -0.0079 0.6949 0.074 Uiso 1 1 calc R . .
C5 C 0.3276(5) 0.1663(6) 0.5779(5) 0.0449(13) Uani 1 1 d . . .
C6 C 0.3262(6) 0.1259(6) 0.4773(6) 0.0534(15) Uani 1 1 d . . .
H6A H 0.4097 0.1413 0.4141 0.064 Uiso 1 1 calc R . .
H6B H 0.3231 0.0312 0.5133 0.064 Uiso 1 1 calc R . .
C8 C 0.0833(6) 0.1393(6) 0.4839(6) 0.0535(15) Uani 1 1 d . . .
H8A H 0.0507 0.1230 0.4264 0.064 Uiso 1 1 calc R . .
H8B H 0.1033 0.0546 0.5520 0.064 Uiso 1 1 calc R . .
C9 C -0.0230(5) 0.2306(5) 0.5345(5) 0.0353(11) Uani 1 1 d . . .
C10 C -0.2069(5) 0.3189(5) 0.6307(5) 0.0382(12) Uani 1 1 d . . .
C11 C -0.3414(6) 0.3458(6) 0.7067(6) 0.0551(16) Uani 1 1 d . . .
H11A H -0.3502 0.2753 0.7901 0.066 Uiso 1 1 calc R . .
H11B H -0.4111 0.3468 0.6690 0.066 Uiso 1 1 calc R . .
C13 C -0.3813(6) 0.4676(8) 0.8443(6) 0.0623(18) Uani 1 1 d . . .
H13A H -0.4332 0.3974 0.9037 0.075 Uiso 1 1 calc R . .
H13B H -0.4321 0.5511 0.8493 0.075 Uiso 1 1 calc R . .
C14 C -0.2457(7) 0.4393(7) 0.8775(6) 0.0558(16) Uani 1 1 d . . .
C15 C -0.2284(10) 0.3646(10) 0.9986(7) 0.090(3) Uani 1 1 d . . .
H15 H -0.2992 0.3270 1.0625 0.108 Uiso 1 1 calc R . .
C16 C -0.0976(12) 0.3469(11) 1.0224(8) 0.107(3) Uani 1 1 d . . .
H16 H -0.0821 0.2961 1.1030 0.128 Uiso 1 1 calc R . .
C17 C 0.0016(9) 0.4025(10) 0.9304(8) 0.089(3) Uani 1 1 d . . .
H17 H 0.0858 0.3935 0.9463 0.107 Uiso 1 1 calc R . .
C18 C -0.0222(7) 0.4742(8) 0.8103(7) 0.0621(17) Uani 1 1 d . . .
H18 H 0.0487 0.5103 0.7453 0.075 Uiso 1 1 calc R . .
B1 B -0.3182(6) 0.2916(7) 0.3694(6) 0.0549(18) Uani 1 1 d D . .
F11 F -0.3758(9) 0.2567(18) 0.4866(8) 0.131(6) Uani 0.65 1 d PD A 1
F12 F -0.1919(10) 0.2116(13) 0.3602(11) 0.143(5) Uani 0.65 1 d PD A 1
F13 F -0.3849(13) 0.2584(15) 0.3120(11) 0.138(6) Uani 0.65 1 d PD A 1
F14 F -0.2997(19) 0.4131(9) 0.3058(15) 0.193(7) Uani 0.65 1 d PD A 1
F15 F -0.340(3) 0.1824(18) 0.4741(17) 0.143(11) Uani 0.35 1 d PD A 2
F16 F -0.3809(16) 0.313(3) 0.2850(17) 0.178(19) Uani 0.35 1 d PD A 2
F17 F -0.387(2) 0.389(3) 0.417(3) 0.165(12) Uani 0.35 1 d PD A 2
F18 F -0.1913(12) 0.309(3) 0.3373(16) 0.115(8) Uani 0.35 1 d PD A 2
B2 B -0.3492(9) -0.1994(8) 0.9075(7) 0.076(2) Uani 1 1 d DU . .
F21 F -0.3492(13) -0.0888(10) 0.9195(11) 0.144(5) Uani 0.65 1 d PD B 1
F22 F -0.2076(9) -0.2275(13) 0.8462(10) 0.140(4) Uani 0.65 1 d PD B 1
F23 F -0.4164(14) -0.1905(19) 0.8331(13) 0.189(9) Uani 0.65 1 d PD B 1
F24 F -0.3544(13) -0.3045(11) 1.0131(8) 0.129(5) Uani 0.65 1 d PD B 1
F25 F -0.277(3) -0.116(3) 0.895(3) 0.32(2) Uani 0.35 1 d PDU B 2
F26 F -0.381(2) -0.174(4) 0.8026(16) 0.187(15) Uani 0.35 1 d PDU B 2
F27 F -0.301(3) -0.3241(17) 0.964(2) 0.181(14) Uani 0.35 1 d PDU B 2
F28 F -0.4728(14) -0.1801(16) 0.9905(12) 0.110(5) Uani 0.35 1 d PDU B 2
N100 N -0.0184(19) 0.0132(19) 1.0174(17) 0.090(4) Uiso 0.50 1 d PD C -1
O100 O -0.114(2) 0.105(2) 0.860(2) 0.161(7) Uiso 0.50 1 d PD C -1
C100 C -0.124(3) 0.040(3) 0.973(3) 0.155(10) Uiso 0.50 1 d PD C -1
H100 H -0.2051 0.0108 1.0246 0.186 Uiso 0.50 1 calc PR C -1
C101 C -0.021(4) -0.059(3) 1.148(2) 0.180(12) Uiso 0.50 1 d PD C -1
H10A H 0.0177 -0.1505 1.1639 0.216 Uiso 0.50 1 calc PR C -1
H10B H -0.1135 -0.0533 1.1940 0.216 Uiso 0.50 1 calc PR C -1
H10C H 0.0303 -0.0213 1.1734 0.216 Uiso 0.50 1 calc PR C -1
C102 C 0.106(3) 0.049(4) 0.942(4) 0.25(2) Uiso 0.50 1 d PD C -1
H10D H 0.1627 -0.0260 0.9251 0.305 Uiso 0.50 1 calc PR C -1
H10E H 0.1492 0.0747 0.9848 0.305 Uiso 0.50 1 calc PR C -1
H10F H 0.0916 0.1218 0.8648 0.305 Uiso 0.50 1 calc PR C -1

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
Fe2 0.0302(4) 0.0306(4) 0.0382(5) -0.0150(3) -0.0041(3) -0.0047(3)
N1 0.033(2) 0.041(3) 0.043(2) -0.017(2) -0.0090(18) -0.0046(19)
N2 0.045(3) 0.041(3) 0.048(3) -0.027(2) -0.006(2) -0.001(2)
N3 0.031(2) 0.029(2) 0.044(2) -0.0171(18) -0.0051(17) -0.0056(17)
N4 0.031(2) 0.031(2) 0.040(2) -0.0151(18) -0.0012(17) -0.0079(18)
N5 0.034(2) 0.052(3) 0.054(3) -0.022(2) 0.000(2) -0.006(2)
N6 0.045(3) 0.052(3) 0.042(2) -0.023(2) -0.004(2) -0.006(2)
N7 0.049(3) 0.030(2) 0.043(2) -0.0126(19) -0.011(2) -0.017(2)
N8 0.081(4) 0.037(3) 0.064(3) -0.014(3) -0.007(3) -0.032(3)
C1 0.044(3) 0.058(4) 0.053(3) -0.028(3) -0.015(3) -0.005(3)
C2 0.052(4) 0.093(6) 0.055(4) -0.033(4) -0.013(3) -0.017(4)
C3 0.055(4) 0.079(5) 0.054(4) -0.013(4) -0.020(3) -0.003(4)
C4 0.047(3) 0.054(4) 0.062(4) -0.014(3) -0.014(3) 0.010(3)
C5 0.035(3) 0.041(3) 0.050(3) -0.018(3) -0.005(2) 0.002(2)
C6 0.046(3) 0.045(3) 0.065(4) -0.030(3) -0.007(3) 0.007(3)
C8 0.058(4) 0.039(3) 0.075(4) -0.033(3) -0.012(3) -0.008(3)
C9 0.039(3) 0.032(3) 0.039(3) -0.015(2) -0.009(2) -0.009(2)
C10 0.037(3) 0.038(3) 0.041(3) -0.013(2) -0.007(2) -0.015(2)
C11 0.048(3) 0.058(4) 0.059(4) -0.023(3) 0.000(3) -0.024(3)
C13 0.048(3) 0.078(5) 0.055(4) -0.035(4) 0.013(3) -0.014(3)
C14 0.063(4) 0.058(4) 0.042(3) -0.025(3) 0.002(3) -0.010(3)
C15 0.104(6) 0.111(7) 0.040(4) -0.025(4) 0.004(4) -0.026(6)
C16 0.137(9) 0.125(8) 0.047(5) -0.024(5) -0.034(5) -0.007(7)
C17 0.089(6) 0.119(8) 0.068(5) -0.042(5) -0.039(5) 0.003(5)
C18 0.054(4) 0.079(5) 0.062(4) -0.036(4) -0.022(3) -0.001(3)
B1 0.050(4) 0.061(5) 0.053(4) -0.011(4) -0.022(3) -0.016(4)
F11 0.059(5) 0.276(19) 0.069(6) -0.091(10) 0.009(4) -0.030(9)
F12 0.089(7) 0.160(11) 0.107(8) -0.026(9) -0.029(6) 0.052(7)
F13 0.163(11) 0.206(12) 0.096(8) -0.061(8) -0.021(7) -0.114(10)
F14 0.245(19) 0.085(8) 0.255(18) -0.080(10) -0.016(15) -0.055(10)
F15 0.19(3) 0.094(14) 0.15(2) -0.009(13) -0.048(19) -0.076(16)
F16 0.054(10) 0.35(5) 0.066(11) -0.065(18) -0.042(9) 0.064(17)
F17 0.120(18) 0.17(3) 0.28(4) -0.16(3) -0.05(2) -0.009(17)
F18 0.035(8) 0.20(3) 0.083(11) -0.028(15) -0.010(7) -0.040(12)
B2 0.107(7) 0.073(6) 0.053(5) -0.029(4) -0.030(5) -0.001(5)
F21 0.187(11) 0.129(9) 0.125(9) -0.082(9) -0.025(9) 0.007(9)
F22 0.134(8) 0.175(11) 0.129(8) -0.087(8) -0.023(7) -0.010(8)
F23 0.156(14) 0.30(2) 0.146(12) -0.164(15) -0.093(11) 0.102(13)
F24 0.178(12) 0.154(11) 0.059(5) -0.003(6) -0.025(6) -0.101(10)
F25 0.39(4) 0.36(4) 0.21(3) -0.06(4) 0.09(4) -0.35(4)
F26 0.096(13) 0.35(4) 0.059(9) -0.103(15) -0.032(9) 0.104(16)
F27 0.20(3) 0.131(13) 0.14(2) -0.033(15) -0.06(2) 0.079(16)
F28 0.142(12) 0.093(11) 0.061(7) -0.029(8) 0.024(8) -0.020(9)

_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
Fe2 N4 2.116(4) 2_566 y
Fe2 N3 2.123(4) . y
Fe2 N6 2.147(5) 2_566 y
Fe2 N1 2.148(4) . y
Fe2 N2 2.289(5) . y
Fe2 N5 2.303(5) 2_566 y
N1 C1 1.337(7) . ?
N1 C5 1.343(7) . ?
N2 C6 1.478(8) . ?
N2 C8 1.490(7) . ?
N3 C9 1.303(6) . ?
N3 N4 1.374(5) . ?
N4 C10 1.315(6) . ?
N4 Fe2 2.116(4) 2_566 ?
N5 C13 1.480(8) . ?
N5 C11 1.481(8) . ?
N5 Fe2 2.303(5) 2_566 ?
N6 C18 1.341(8) . ?
N6 C14 1.348(8) . ?
N6 Fe2 2.147(5) 2_566 ?
N7 C9 1.349(6) . ?
N7 C10 1.352(6) . ?
N7 N8 1.409(6) . ?
C1 C2 1.367(9) . ?
C2 C3 1.373(10) . ?
C3 C4 1.359(10) . ?
C4 C5 1.378(9) . ?
C5 C6 1.496(8) . ?
C8 C9 1.487(7) . ?
C10 C11 1.467(8) . ?
C13 C14 1.507(10) . ?
C14 C15 1.375(11) . ?
C15 C16 1.429(13) . ?
C16 C17 1.324(13) . ?
C17 C18 1.385(11) . ?
B1 F14 1.284(10) . ?
B1 F16 1.287(12) . ?
B1 F11 1.289(9) . ?
B1 F18 1.310(10) . ?
B1 F15 1.337(13) . ?
B1 F13 1.344(9) . ?
B1 F12 1.387(10) . ?
B1 F17 1.404(13) . ?
B2 F23 1.265(11) . ?
B2 F25 1.298(14) . ?
B2 F27 1.300(14) . ?
B2 F26 1.306(13) . ?
B2 F24 1.307(11) . ?
B2 F21 1.331(11) . ?
B2 F28 1.410(12) . ?
B2 F22 1.460(10) . ?
N100 C100 1.28(3) . ?
N100 C102 1.39(3) . ?
N100 C101 1.42(2) . ?
O100 C100 1.22(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
N4 Fe2 N3 92.80(15) 2_566 . y
N4 Fe2 N6 94.54(17) 2_566 2_566 y
N3 Fe2 N6 100.17(17) . 2_566 y
N4 Fe2 N1 97.15(17) 2_566 . y
N3 Fe2 N1 93.84(16) . . y
N6 Fe2 N1 161.26(18) 2_566 . y
N4 Fe2 N2 166.40(16) 2_566 . y
N3 Fe2 N2 75.92(16) . . y
N6 Fe2 N2 94.91(18) 2_566 . y
N1 Fe2 N2 76.40(17) . . y
N4 Fe2 N5 75.93(16) 2_566 2_566 y
N3 Fe2 N5 167.66(17) . 2_566 y
N6 Fe2 N5 76.13(18) 2_566 2_566 y
N1 Fe2 N5 92.57(17) . 2_566 y
N2 Fe2 N5 115.90(17) . 2_566 y
C1 N1 C5 117.8(5) . . ?
C1 N1 Fe2 124.6(4) . . ?
C5 N1 Fe2 117.4(4) . . ?
C6 N2 C8 113.8(5) . . ?
C6 N2 Fe2 105.7(3) . . ?
C8 N2 Fe2 112.8(3) . . ?
C9 N3 N4 107.6(4) . . ?
C9 N3 Fe2 118.3(3) . . ?
N4 N3 Fe2 133.6(3) . . y
C10 N4 N3 107.7(4) . . ?
C10 N4 Fe2 118.1(3) . 2_566 ?
N3 N4 Fe2 133.6(3) . 2_566 ?
C13 N5 C11 115.1(5) . . ?
C13 N5 Fe2 106.0(3) . 2_566 ?
C11 N5 Fe2 112.0(3) . 2_566 ?
C18 N6 C14 118.9(5) . . ?
C18 N6 Fe2 124.0(4) . 2_566 ?
C14 N6 Fe2 116.7(4) . 2_566 ?
C9 N7 C10 106.7(4) . . ?
C9 N7 N8 123.3(4) . . ?
C10 N7 N8 130.0(4) . . ?
N1 C1 C2 123.8(6) . . ?
C1 C2 C3 117.7(6) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C5 120.1(7) . . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C5 112.3(4) . . ?
C9 C8 N2 109.7(4) . . ?
N3 C9 N7 109.4(4) . . ?
N3 C9 C8 122.7(4) . . ?
N7 C9 C8 127.9(4) . . ?
N4 C10 N7 108.6(4) . . ?
N4 C10 C11 122.5(5) . . ?
N7 C10 C11 128.9(4) . . ?
C10 C11 N5 111.0(4) . . ?
N5 C13 C14 110.2(5) . . ?
N6 C14 C15 121.7(7) . . ?
N6 C14 C13 116.9(5) . . ?
C15 C14 C13 121.3(6) . . ?
C14 C15 C16 117.6(7) . . ?
C17 C16 C15 120.4(8) . . ?
C16 C17 C18 119.0(8) . . ?
N6 C18 C17 122.5(7) . . ?
F14 B1 F16 85.2(14) . . ?
F14 B1 F11 118.0(10) . . ?
F16 B1 F11 122.8(11) . . ?
F14 B1 F18 65.3(10) . . ?
F16 B1 F18 120.0(11) . . ?
F11 B1 F18 117.1(10) . . ?
F14 B1 F15 155.2(12) . . ?
F16 B1 F15 114.8(12) . . ?
F11 B1 F15 39.4(10) . . ?
F18 B1 F15 111.6(11) . . ?
F14 B1 F13 109.6(9) . . ?
F16 B1 F13 24.5(15) . . ?
F11 B1 F13 109.6(8) . . ?
F18 B1 F13 128.9(12) . . ?
F15 B1 F13 91.5(12) . . ?
F14 B1 F12 107.3(9) . . ?
F16 B1 F12 113.3(12) . . ?
F11 B1 F12 108.0(8) . . ?
F18 B1 F12 44.1(10) . . ?
F15 B1 F12 79.1(13) . . ?
F13 B1 F12 103.1(9) . . ?
F14 B1 F17 59.6(12) . . ?
F16 B1 F17 104.4(11) . . ?
F11 B1 F17 60.1(12) . . ?
F18 B1 F17 103.0(11) . . ?
F15 B1 F17 99.5(11) . . ?
F13 B1 F17 117.8(12) . . ?
F12 B1 F17 139.1(11) . . ?
F23 B2 F25 129(2) . . ?
F23 B2 F27 108.6(19) . . ?
F25 B2 F27 114.4(14) . . ?
F23 B2 F26 20.2(17) . . ?
F25 B2 F26 112.4(13) . . ?
F27 B2 F26 112.8(14) . . ?
F23 B2 F24 116.6(11) . . ?
F25 B2 F24 114.7(16) . . ?
F27 B2 F24 33.6(10) . . ?
F26 B2 F24 131.3(18) . . ?
F23 B2 F21 117.9(11) . . ?
F25 B2 F21 33.7(15) . . ?
F27 B2 F21 133.3(16) . . ?
F26 B2 F21 112.3(19) . . ?
F24 B2 F21 113.4(8) . . ?
F23 B2 F28 88.9(11) . . ?
F25 B2 F28 106.5(13) . . ?
F27 B2 F28 103.3(11) . . ?
F26 B2 F28 106.4(12) . . ?
F24 B2 F28 71.1(9) . . ?
F21 B2 F28 74.6(9) . . ?
F23 B2 F22 104.1(8) . . ?
F25 B2 F22 67.4(14) . . ?
F27 B2 F22 70.4(13) . . ?
F26 B2 F22 86.9(12) . . ?
F24 B2 F22 100.1(9) . . ?
F21 B2 F22 100.9(8) . . ?
F28 B2 F22 166.7(10) . . ?
C100 N100 C102 122.9(16) . . ?
C100 N100 C101 121.3(16) . . ?
C102 N100 C101 116(2) . . ?
O100 C100 N100 117(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe2 N1 C1 1.7(4) 2_566 . . . ?
N3 Fe2 N1 C1 -91.6(4) . . . . ?
N6 Fe2 N1 C1 129.9(6) 2_566 . . . ?
N2 Fe2 N1 C1 -166.1(4) . . . . ?
N5 Fe2 N1 C1 77.8(4) 2_566 . . . ?
N4 Fe2 N1 C5 177.0(4) 2_566 . . . ?
N3 Fe2 N1 C5 83.7(4) . . . . ?
N6 Fe2 N1 C5 -54.8(7) 2_566 . . . ?
N2 Fe2 N1 C5 9.2(4) . . . . ?
N5 Fe2 N1 C5 -106.9(4) 2_566 . . . ?
N4 Fe2 N2 C6 -88.2(8) 2_566 . . . ?
N3 Fe2 N2 C6 -122.8(4) . . . . ?
N6 Fe2 N2 C6 137.9(4) 2_566 . . . ?
N1 Fe2 N2 C6 -25.2(3) . . . . ?
N5 Fe2 N2 C6 61.0(4) 2_566 . . . ?
N4 Fe2 N2 C8 36.8(9) 2_566 . . . ?
N3 Fe2 N2 C8 2.1(4) . . . . ?
N6 Fe2 N2 C8 -97.2(4) 2_566 . . . ?
N1 Fe2 N2 C8 99.7(4) . . . . ?
N5 Fe2 N2 C8 -174.1(4) 2_566 . . . ?
N4 Fe2 N3 C9 -169.7(4) 2_566 . . . ?
N6 Fe2 N3 C9 95.2(4) 2_566 . . . ?
N1 Fe2 N3 C9 -72.3(4) . . . . ?
N2 Fe2 N3 C9 2.6(4) . . . . ?
N5 Fe2 N3 C9 166.6(7) 2_566 . . . ?
N4 Fe2 N3 N4 0.9(5) 2_566 . . . ?
N6 Fe2 N3 N4 -94.2(4) 2_566 . . . ?
N1 Fe2 N3 N4 98.3(4) . . . . ?
N2 Fe2 N3 N4 173.2(5) . . . . ?
N5 Fe2 N3 N4 -22.9(10) 2_566 . . . ?
C9 N3 N4 C10 -0.7(6) . . . . ?
Fe2 N3 N4 C10 -172.0(4) . . . . ?
C9 N3 N4 Fe2 170.1(4) . . . 2_566 ?
Fe2 N3 N4 Fe2 -1.2(7) . . . 2_566 ?
C5 N1 C1 C2 -1.6(8) . . . . ?
Fe2 N1 C1 C2 173.7(4) . . . . ?
N1 C1 C2 C3 1.1(9) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C1 N1 C5 C4 1.3(8) . . . . ?
Fe2 N1 C5 C4 -174.3(4) . . . . ?
C1 N1 C5 C6 -174.5(5) . . . . ?
Fe2 N1 C5 C6 9.9(6) . . . . ?
C3 C4 C5 N1 -0.7(9) . . . . ?
C3 C4 C5 C6 174.8(5) . . . . ?
C8 N2 C6 C5 -86.1(6) . . . . ?
Fe2 N2 C6 C5 38.2(5) . . . . ?
N1 C5 C6 N2 -34.1(7) . . . . ?
C4 C5 C6 N2 150.1(5) . . . . ?
C6 N2 C8 C9 114.6(5) . . . . ?
Fe2 N2 C8 C9 -5.8(6) . . . . ?
N4 N3 C9 N7 0.6(5) . . . . ?
Fe2 N3 C9 N7 173.4(3) . . . . ?
N4 N3 C9 C8 179.7(5) . . . . ?
Fe2 N3 C9 C8 -7.5(7) . . . . ?
C10 N7 C9 N3 -0.3(6) . . . . ?
N8 N7 C9 N3 179.3(5) . . . . ?
C10 N7 C9 C8 -179.3(5) . . . . ?
N8 N7 C9 C8 0.3(8) . . . . ?
N2 C8 C9 N3 8.9(8) . . . . ?
N2 C8 C9 N7 -172.3(5) . . . . ?
N3 N4 C10 N7 0.5(6) . . . . ?
Fe2 N4 C10 N7 -171.9(3) 2_566 . . . ?
N3 N4 C10 C11 -179.4(5) . . . . ?
Fe2 N4 C10 C11 8.2(7) 2_566 . . . ?
C9 N7 C10 N4 -0.1(6) . . . . ?
N8 N7 C10 N4 -179.7(5) . . . . ?
C9 N7 C10 C11 179.8(6) . . . . ?
N8 N7 C10 C11 0.2(10) . . . . ?
N4 C10 C11 N5 -7.9(8) . . . . ?
N7 C10 C11 N5 172.2(5) . . . . ?
C13 N5 C11 C10 -117.3(5) . . . . ?
Fe2 N5 C11 C10 3.8(6) 2_566 . . . ?
C11 N5 C13 C14 84.5(6) . . . . ?
Fe2 N5 C13 C14 -39.8(6) 2_566 . . . ?
C18 N6 C14 C15 -0.2(10) . . . . ?
Fe2 N6 C14 C15 172.8(6) 2_566 . . . ?
C18 N6 C14 C13 178.1(6) . . . . ?
Fe2 N6 C14 C13 -8.9(7) 2_566 . . . ?
N5 C13 C14 N6 34.7(8) . . . . ?
N5 C13 C14 C15 -147.0(7) . . . . ?
N6 C14 C15 C16 0.4(12) . . . . ?
C13 C14 C15 C16 -177.8(8) . . . . ?
C14 C15 C16 C17 0.7(15) . . . . ?
C15 C16 C17 C18 -2.1(15) . . . . ?
C14 N6 C18 C17 -1.2(10) . . . . ?
Fe2 N6 C18 C17 -173.7(6) 2_566 . . . ?
C16 C17 C18 N6 2.4(13) . . . . ?
C102 N100 C100 O100 -4(3) . . . . ?
C101 N100 C100 O100 178(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.84
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.212


data_123k
_database_code_depnum_ccdc_archive 'CCDC 247511'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H47 B4 F16 Fe2 N17 O'
_chemical_formula_weight         1180.84

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2253(1)
_cell_length_b                   12.1026(2)
_cell_length_c                   20.4672(3)
_cell_angle_alpha                105.919(1)
_cell_angle_beta                 90.564(1)
_cell_angle_gamma                117.119(1)
_cell_volume                     2350.23(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36504
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         27.93
_reflns_number_total             11118
_reflns_number_gt                6773
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+1.0795P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11118
_refine_ls_number_parameters     740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2387
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41303(6) 0.25210(6) 0.66003(3) 0.01332(18) Uani 1 1 d . . .
Fe2 Fe 0.58885(6) 0.23748(6) 0.83813(3) 0.01464(18) Uani 1 1 d . . .
N1 N 0.3153(3) 0.0590(3) 0.61761(16) 0.0163(7) Uani 1 1 d . . .
N2 N 0.2226(4) 0.2305(4) 0.63681(18) 0.0192(8) Uani 1 1 d . . .
H2X H 0.215(5) 0.297(5) 0.625(2) 0.023 Uiso 1 1 d . . .
N3 N 0.3510(3) 0.2374(3) 0.74723(17) 0.0154(7) Uani 1 1 d . . .
N4 N 0.4055(3) 0.2352(3) 0.80668(16) 0.0145(7) Uani 1 1 d . . .
N5 N 0.4731(4) 0.2212(4) 0.93122(19) 0.0265(9) Uani 1 1 d . . .
H5X H 0.523(5) 0.288(5) 0.963(3) 0.032 Uiso 1 1 d . . .
N6 N 0.4909(4) 0.0321(4) 0.82867(19) 0.0236(8) Uani 1 1 d . . .
N7 N 0.2022(3) 0.2095(3) 0.81586(17) 0.0158(7) Uani 1 1 d . . .
N8 N 0.0786(4) 0.1891(4) 0.8389(2) 0.0247(9) Uani 1 1 d . . .
H8X H 0.102(5) 0.249(5) 0.874(3) 0.030 Uiso 1 1 d . . .
H8Y H 0.055(5) 0.132(5) 0.854(3) 0.030 Uiso 1 1 d . . .
C1 C 0.3610(5) -0.0252(4) 0.6203(2) 0.0213(9) Uani 1 1 d . . .
H1 H 0.4500 0.0092 0.6437 0.026 Uiso 1 1 calc R . .
C2 C 0.2856(5) -0.1581(4) 0.5911(2) 0.0261(10) Uani 1 1 d . . .
H2 H 0.3217 -0.2140 0.5944 0.031 Uiso 1 1 calc R . .
C3 C 0.1564(5) -0.2089(5) 0.5569(2) 0.0303(11) Uani 1 1 d . . .
H3 H 0.1019 -0.3005 0.5361 0.036 Uiso 1 1 calc R . .
C4 C 0.1079(5) -0.1235(4) 0.5534(2) 0.0271(11) Uani 1 1 d . . .
H4 H 0.0190 -0.1561 0.5304 0.033 Uiso 1 1 calc R . .
C5 C 0.1894(4) 0.0091(4) 0.5835(2) 0.0208(9) Uani 1 1 d . . .
C6 C 0.1492(5) 0.1089(5) 0.5773(2) 0.0243(10) Uani 1 1 d . . .
H6A H 0.1716 0.1288 0.5338 0.029 Uiso 1 1 calc R . .
H6B H 0.0502 0.0736 0.5763 0.029 Uiso 1 1 calc R . .
C8 C 0.1498(4) 0.2301(5) 0.6980(2) 0.0221(10) Uani 1 1 d . . .
H8A H 0.1413 0.3108 0.7138 0.027 Uiso 1 1 calc R . .
H8B H 0.0576 0.1541 0.6854 0.027 Uiso 1 1 calc R . .
C9 C 0.2294(4) 0.2225(4) 0.7539(2) 0.0159(9) Uani 1 1 d . . .
C10 C 0.3140(4) 0.2175(4) 0.8475(2) 0.0162(9) Uani 1 1 d . . .
C11 C 0.3375(4) 0.2118(5) 0.9178(2) 0.0256(11) Uani 1 1 d . . .
H11A H 0.2661 0.1286 0.9222 0.031 Uiso 1 1 calc R . .
H11B H 0.3327 0.2846 0.9522 0.031 Uiso 1 1 calc R . .
C13 C 0.4672(5) 0.1068(5) 0.9466(2) 0.0313(12) Uani 1 1 d . . .
H13A H 0.3976 0.0778 0.9763 0.038 Uiso 1 1 calc R . .
H13B H 0.5558 0.1313 0.9718 0.038 Uiso 1 1 calc R . .
C14 C 0.4334(5) -0.0022(5) 0.8818(3) 0.0283(11) Uani 1 1 d . . .
C15 C 0.3467(6) -0.1326(6) 0.8767(3) 0.0459(15) Uani 1 1 d . . .
H15 H 0.3038 -0.1543 0.9145 0.055 Uiso 1 1 calc R . .
C16 C 0.3244(6) -0.2285(6) 0.8164(3) 0.0519(17) Uani 1 1 d . . .
H16 H 0.2678 -0.3178 0.8123 0.062 Uiso 1 1 calc R . .
C17 C 0.3849(6) -0.1941(6) 0.7619(3) 0.0497(16) Uani 1 1 d . . .
H17 H 0.3692 -0.2588 0.7193 0.060 Uiso 1 1 calc R . .
C18 C 0.4692(5) -0.0629(5) 0.7706(3) 0.0311(11) Uani 1 1 d . . .
H18 H 0.5136 -0.0394 0.7335 0.037 Uiso 1 1 calc R . .
N9 N 0.4975(4) 0.4457(4) 0.68910(18) 0.0198(8) Uani 1 1 d . . .
N10 N 0.4922(4) 0.2785(4) 0.57120(18) 0.0206(8) Uani 1 1 d . . .
H10X H 0.443(5) 0.220(5) 0.530(2) 0.025 Uiso 1 1 d . . .
N11 N 0.5843(3) 0.2595(3) 0.68369(16) 0.0136(7) Uani 1 1 d . . .
N12 N 0.6447(3) 0.2539(3) 0.74063(16) 0.0131(7) Uani 1 1 d . . .
N13 N 0.8041(4) 0.2580(4) 0.84273(19) 0.0207(8) Uani 1 1 d . . .
H13X H 0.787(5) 0.192(5) 0.859(2) 0.025 Uiso 1 1 d . . .
N14 N 0.7185(4) 0.4422(3) 0.89125(17) 0.0173(8) Uani 1 1 d . . .
N15 N 0.7840(3) 0.2837(3) 0.66573(17) 0.0176(8) Uani 1 1 d . . .
N16 N 0.9061(4) 0.3087(6) 0.6398(3) 0.0358(12) Uani 1 1 d . . .
H16X H 0.883(6) 0.238(6) 0.601(3) 0.043 Uiso 1 1 d . . .
H16Y H 0.933(7) 0.350(6) 0.623(3) 0.043 Uiso 1 1 d . . .
C41 C 0.5181(5) 0.5269(4) 0.7530(2) 0.0256(10) Uani 1 1 d . . .
H41 H 0.4882 0.4898 0.7889 0.031 Uiso 1 1 calc R . .
C42 C 0.5797(6) 0.6594(5) 0.7688(3) 0.0372(13) Uani 1 1 d . . .
H42 H 0.5911 0.7136 0.8144 0.045 Uiso 1 1 calc R . .
C43 C 0.6254(8) 0.7129(6) 0.7161(3) 0.0568(19) Uani 1 1 d . . .
H43 H 0.6712 0.8050 0.7254 0.068 Uiso 1 1 calc R . .
C44 C 0.6039(7) 0.6323(5) 0.6511(3) 0.0492(16) Uani 1 1 d . . .
H44 H 0.6337 0.6679 0.6147 0.059 Uiso 1 1 calc R . .
C45 C 0.5399(5) 0.5009(5) 0.6382(2) 0.0267(11) Uani 1 1 d . . .
C46 C 0.5047(5) 0.4047(5) 0.5673(2) 0.0273(11) Uani 1 1 d . . .
H46A H 0.4179 0.3890 0.5443 0.033 Uiso 1 1 calc R . .
H46B H 0.5760 0.4412 0.5397 0.033 Uiso 1 1 calc R . .
C48 C 0.6241(5) 0.2743(5) 0.5698(2) 0.0242(10) Uani 1 1 d . . .
H48A H 0.6117 0.1939 0.5343 0.029 Uiso 1 1 calc R . .
H48B H 0.6934 0.3508 0.5585 0.029 Uiso 1 1 calc R . .
C49 C 0.6684(4) 0.2759(4) 0.6385(2) 0.0173(9) Uani 1 1 d . . .
C50 C 0.7656(4) 0.2686(4) 0.7284(2) 0.0164(9) Uani 1 1 d . . .
C51 C 0.8601(4) 0.2649(5) 0.7783(2) 0.0234(10) Uani 1 1 d . . .
H51A H 0.8734 0.1878 0.7583 0.028 Uiso 1 1 calc R . .
H51B H 0.9493 0.3444 0.7879 0.028 Uiso 1 1 calc R . .
C53 C 0.8873(5) 0.3736(5) 0.9024(2) 0.0257(10) Uani 1 1 d . . .
H53A H 0.9843 0.4061 0.8979 0.031 Uiso 1 1 calc R . .
H53B H 0.8735 0.3485 0.9450 0.031 Uiso 1 1 calc R . .
C54 C 0.8507(4) 0.4814(4) 0.9079(2) 0.0209(9) Uani 1 1 d . . .
C55 C 0.9474(5) 0.6137(5) 0.9319(2) 0.0326(12) Uani 1 1 d . . .
H55 H 1.0408 0.6394 0.9421 0.039 Uiso 1 1 calc R . .
C56 C 0.9044(6) 0.7057(5) 0.9403(3) 0.0362(13) Uani 1 1 d . . .
H56 H 0.9678 0.7962 0.9566 0.043 Uiso 1 1 calc R . .
C57 C 0.7688(6) 0.6653(5) 0.9250(2) 0.0317(12) Uani 1 1 d . . .
H57 H 0.7370 0.7274 0.9311 0.038 Uiso 1 1 calc R . .
C58 C 0.6798(5) 0.5342(4) 0.9008(2) 0.0232(10) Uani 1 1 d . . .
H58 H 0.5861 0.5073 0.8902 0.028 Uiso 1 1 calc R . .
B1 B 1.2011(7) 0.4780(6) 0.5722(3) 0.0378(14) Uani 1 1 d . . .
F11 F 1.0845(4) 0.4923(4) 0.5707(2) 0.0600(10) Uani 1 1 d . . .
F12 F 1.2418(4) 0.4940(4) 0.64173(18) 0.0606(10) Uani 1 1 d . . .
F13 F 1.1754(4) 0.3574(3) 0.5372(2) 0.0796(14) Uani 1 1 d . . .
F14 F 1.3055(4) 0.5740(3) 0.5547(2) 0.0647(11) Uani 1 1 d . . .
B2 B 0.7061(6) -0.0414(5) 0.5941(3) 0.0264(12) Uani 1 1 d . . .
F21 F 0.8440(4) 0.0420(4) 0.6043(3) 0.0992(17) Uani 1 1 d . . .
F22 F 0.6870(5) -0.1644(3) 0.56197(16) 0.0710(13) Uani 1 1 d . . .
F23 F 0.6501(4) -0.0020(3) 0.55213(16) 0.0583(10) Uani 1 1 d . . .
F24 F 0.6634(5) -0.0254(4) 0.65569(17) 0.0720(12) Uani 1 1 d . . .
B3 B 0.7951(7) 0.0064(6) 0.9122(3) 0.0367(14) Uani 1 1 d . . .
F31 F 0.7745(4) -0.0005(3) 0.84341(18) 0.0534(9) Uani 1 1 d . . .
F32 F 0.8024(4) 0.1189(3) 0.95227(19) 0.0675(11) Uani 1 1 d . . .
F33 F 0.9203(4) 0.0047(4) 0.9196(3) 0.0848(15) Uani 1 1 d . . .
F34 F 0.6929(4) -0.1010(3) 0.92185(19) 0.0623(11) Uani 1 1 d . . .
B4 B 0.2934(6) 0.5344(5) 0.9138(3) 0.0260(12) Uani 1 1 d . . .
F41 F 0.2359(4) 0.4348(3) 0.94187(15) 0.0621(11) Uani 1 1 d . . .
F42 F 0.2329(4) 0.4852(3) 0.84503(15) 0.0501(9) Uani 1 1 d . . .
F43 F 0.4279(4) 0.5829(4) 0.9189(2) 0.0859(15) Uani 1 1 d . . .
F44 F 0.2637(3) 0.6331(3) 0.94873(15) 0.0391(7) Uani 1 1 d . . .
O100 O -0.1333(7) -0.4563(7) 0.6561(5) 0.053(2) Uani 0.50 1 d P A 1
N100 N -0.0598(9) -0.2413(9) 0.7095(5) 0.036(2) Uani 0.50 1 d P A 1
C100 C -0.1085(9) -0.3488(9) 0.6561(5) 0.028(2) Uani 0.50 1 d P A 1
H100 H -0.1260 -0.3400 0.6128 0.034 Uiso 0.50 1 calc PR A 1
C101 C -0.0172(8) -0.2603(8) 0.7589(5) 0.097(3) Uani 0.50 1 d P A 1
H10A H -0.0230 -0.3470 0.7442 0.116 Uiso 0.50 1 calc PR A 1
H10B H -0.0722 -0.2556 0.7954 0.116 Uiso 0.50 1 calc PR A 1
H10C H 0.0774 -0.1935 0.7763 0.116 Uiso 0.50 1 calc PR A 1
C102 C -0.0389(13) -0.1190(10) 0.7045(6) 0.049(3) Uani 0.50 1 d P A 1
H10D H -0.0879 -0.0860 0.7367 0.059 Uiso 0.50 1 calc PR A 1
H10E H -0.0726 -0.1304 0.6575 0.059 Uiso 0.50 1 calc PR A 1
H10F H 0.0581 -0.0564 0.7158 0.059 Uiso 0.50 1 calc PR A 1
O200 O 0.0895(11) -0.0520(10) 0.8038(6) 0.089(4) Uani 0.50 1 d P B 2
N200 N -0.0172(8) -0.2603(8) 0.7589(5) 0.097(3) Uani 0.50 1 d P B 2
C200 C 0.0094(17) -0.1701(14) 0.8011(7) 0.055(4) Uani 0.50 1 d P B 2
H200 H -0.0325 -0.1812 0.8406 0.066 Uiso 0.50 1 calc PR B 2
C201 C 0.038(2) -0.2601(18) 0.6888(8) 0.108(7) Uani 0.50 1 d P B 2
H20A H 0.0958 -0.1698 0.6895 0.129 Uiso 0.50 1 calc PR B 2
H20B H -0.0377 -0.3039 0.6510 0.129 Uiso 0.50 1 calc PR B 2
H20C H 0.0918 -0.3065 0.6822 0.129 Uiso 0.50 1 calc PR B 2
C202 C -0.0976(17) -0.3981(15) 0.7549(8) 0.079(5) Uani 0.50 1 d P B 2
H20D H -0.0379 -0.4289 0.7694 0.094 Uiso 0.50 1 calc PR B 2
H20E H -0.1423 -0.4504 0.7074 0.094 Uiso 0.50 1 calc PR B 2
H20F H -0.1662 -0.4070 0.7852 0.094 Uiso 0.50 1 calc PR B 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 0.0146(3) 0.0160(3) 0.0109(3) 0.0041(2) 0.0009(2) 0.0087(3)
Fe2 0.0117(3) 0.0177(3) 0.0134(3) 0.0056(2) 0.0012(2) 0.0056(3)
N1 0.0191(19) 0.0187(19) 0.0114(16) 0.0040(14) 0.0013(14) 0.0095(16)
N2 0.0207(19) 0.021(2) 0.0187(18) 0.0041(15) -0.0028(15) 0.0138(17)
N3 0.0154(17) 0.0166(19) 0.0152(17) 0.0037(14) 0.0029(14) 0.0092(15)
N4 0.0163(18) 0.0191(19) 0.0092(16) 0.0052(14) 0.0021(14) 0.0090(15)
N5 0.021(2) 0.037(3) 0.0156(19) 0.0064(17) -0.0009(16) 0.0100(19)
N6 0.0201(19) 0.023(2) 0.030(2) 0.0121(17) -0.0008(17) 0.0097(17)
N7 0.0102(17) 0.0162(18) 0.0199(18) 0.0040(14) 0.0052(14) 0.0064(15)
N8 0.016(2) 0.026(2) 0.033(2) 0.0087(18) 0.0107(18) 0.0113(19)
C1 0.022(2) 0.024(2) 0.020(2) 0.0071(19) 0.0043(18) 0.012(2)
C2 0.035(3) 0.021(2) 0.025(2) 0.0072(19) 0.007(2) 0.015(2)
C3 0.039(3) 0.020(3) 0.019(2) -0.0002(19) -0.001(2) 0.006(2)
C4 0.029(3) 0.022(3) 0.018(2) 0.0004(19) -0.0068(19) 0.005(2)
C5 0.021(2) 0.023(2) 0.014(2) 0.0030(18) -0.0007(18) 0.008(2)
C6 0.022(2) 0.030(3) 0.020(2) 0.0046(19) -0.0060(19) 0.014(2)
C8 0.019(2) 0.031(3) 0.021(2) 0.0061(19) -0.0004(18) 0.017(2)
C9 0.012(2) 0.018(2) 0.019(2) 0.0035(17) 0.0012(17) 0.0090(18)
C10 0.012(2) 0.020(2) 0.018(2) 0.0075(17) 0.0054(17) 0.0080(18)
C11 0.020(2) 0.041(3) 0.019(2) 0.015(2) 0.0098(19) 0.014(2)
C13 0.032(3) 0.050(3) 0.024(2) 0.026(2) 0.007(2) 0.021(3)
C14 0.022(2) 0.034(3) 0.036(3) 0.023(2) 0.001(2) 0.013(2)
C15 0.036(3) 0.046(4) 0.067(4) 0.041(3) 0.007(3) 0.017(3)
C16 0.042(4) 0.028(3) 0.075(5) 0.028(3) -0.014(3) 0.002(3)
C17 0.056(4) 0.027(3) 0.056(4) 0.005(3) -0.022(3) 0.017(3)
C18 0.037(3) 0.021(3) 0.032(3) 0.004(2) -0.002(2) 0.015(2)
N9 0.023(2) 0.019(2) 0.0189(18) 0.0050(15) 0.0000(15) 0.0125(17)
N10 0.028(2) 0.021(2) 0.0137(18) 0.0061(15) 0.0017(16) 0.0115(18)
N11 0.0156(17) 0.0131(18) 0.0133(16) 0.0041(13) 0.0031(14) 0.0076(15)
N12 0.0129(17) 0.0160(18) 0.0132(16) 0.0054(14) 0.0008(14) 0.0086(15)
N13 0.0194(19) 0.022(2) 0.024(2) 0.0097(16) 0.0025(16) 0.0112(17)
N14 0.0187(19) 0.0179(19) 0.0127(17) 0.0031(14) 0.0008(14) 0.0076(16)
N15 0.0131(17) 0.0164(19) 0.0226(19) 0.0061(15) 0.0072(15) 0.0065(15)
N16 0.019(2) 0.058(4) 0.037(3) 0.022(2) 0.019(2) 0.019(2)
C41 0.032(3) 0.023(3) 0.023(2) 0.0038(19) 0.000(2) 0.016(2)
C42 0.058(4) 0.023(3) 0.030(3) -0.001(2) -0.005(3) 0.024(3)
C43 0.098(5) 0.018(3) 0.052(4) 0.015(3) 0.009(4) 0.023(3)
C44 0.089(5) 0.026(3) 0.035(3) 0.015(3) 0.009(3) 0.026(3)
C45 0.042(3) 0.024(3) 0.022(2) 0.013(2) 0.006(2) 0.020(2)
C46 0.043(3) 0.030(3) 0.020(2) 0.015(2) 0.008(2) 0.023(2)
C48 0.029(3) 0.032(3) 0.019(2) 0.012(2) 0.012(2) 0.017(2)
C49 0.020(2) 0.012(2) 0.019(2) 0.0046(17) 0.0052(18) 0.0070(18)
C50 0.017(2) 0.014(2) 0.019(2) 0.0045(17) 0.0041(17) 0.0079(18)
C51 0.020(2) 0.031(3) 0.023(2) 0.008(2) 0.0063(19) 0.016(2)
C53 0.020(2) 0.035(3) 0.021(2) 0.005(2) -0.0036(19) 0.015(2)
C54 0.018(2) 0.022(2) 0.019(2) 0.0069(18) 0.0000(18) 0.0069(19)
C55 0.031(3) 0.030(3) 0.025(3) 0.006(2) -0.006(2) 0.007(2)
C56 0.042(3) 0.021(3) 0.034(3) 0.007(2) 0.002(2) 0.007(2)
C57 0.050(3) 0.025(3) 0.022(2) 0.006(2) 0.004(2) 0.020(3)
C58 0.032(3) 0.027(3) 0.013(2) 0.0019(18) 0.0022(19) 0.018(2)
B1 0.038(4) 0.022(3) 0.045(4) 0.009(3) 0.000(3) 0.009(3)
F11 0.051(2) 0.059(3) 0.086(3) 0.039(2) 0.003(2) 0.030(2)
F12 0.062(2) 0.059(2) 0.057(2) 0.0228(19) -0.0032(19) 0.023(2)
F13 0.092(3) 0.028(2) 0.101(3) -0.003(2) -0.053(2) 0.028(2)
F14 0.072(3) 0.044(2) 0.093(3) 0.034(2) 0.039(2) 0.031(2)
B2 0.032(3) 0.023(3) 0.019(3) 0.004(2) 0.008(2) 0.011(2)
F21 0.032(2) 0.083(3) 0.138(4) -0.011(3) -0.003(2) 0.018(2)
F22 0.149(4) 0.035(2) 0.0278(17) 0.0019(15) -0.006(2) 0.048(2)
F23 0.095(3) 0.055(2) 0.0390(19) 0.0155(17) 0.0060(19) 0.047(2)
F24 0.111(3) 0.101(3) 0.042(2) 0.036(2) 0.037(2) 0.073(3)
B3 0.039(4) 0.016(3) 0.045(4) 0.012(3) -0.002(3) 0.004(3)
F31 0.064(2) 0.040(2) 0.060(2) 0.0184(17) 0.0162(19) 0.0261(18)
F32 0.096(3) 0.034(2) 0.066(2) -0.0011(18) -0.024(2) 0.035(2)
F33 0.050(2) 0.070(3) 0.146(4) 0.043(3) -0.006(3) 0.033(2)
F34 0.080(3) 0.036(2) 0.064(2) 0.0162(17) 0.037(2) 0.021(2)
B4 0.031(3) 0.016(3) 0.019(3) -0.003(2) 0.006(2) 0.007(2)
F41 0.125(3) 0.0296(19) 0.0289(17) 0.0079(14) 0.0021(19) 0.035(2)
F42 0.084(3) 0.0306(18) 0.0269(16) 0.0086(13) -0.0005(16) 0.0200(18)
F43 0.038(2) 0.103(4) 0.088(3) -0.021(3) 0.006(2) 0.039(2)
F44 0.0462(19) 0.0313(17) 0.0423(17) 0.0052(14) 0.0072(15) 0.0240(15)
O100 0.031(4) 0.023(4) 0.106(7) 0.017(4) 0.030(5) 0.015(4)
N100 0.033(5) 0.036(5) 0.031(5) 0.012(4) 0.013(4) 0.010(4)
C100 0.019(5) 0.018(5) 0.040(6) 0.005(4) 0.015(4) 0.005(4)
C101 0.068(5) 0.066(6) 0.146(9) 0.038(6) 0.001(6) 0.020(5)
C102 0.061(8) 0.024(6) 0.046(7) 0.003(5) 0.025(6) 0.011(6)
O200 0.080(8) 0.055(7) 0.137(10) 0.044(7) 0.047(8) 0.028(6)
N200 0.068(5) 0.066(6) 0.146(9) 0.038(6) 0.001(6) 0.020(5)
C200 0.080(10) 0.035(8) 0.056(8) 0.021(7) 0.016(8) 0.028(8)
C201 0.124(17) 0.107(16) 0.047(9) 0.018(9) 0.045(11) 0.022(13)
C202 0.095(12) 0.079(12) 0.060(9) 0.040(9) 0.012(9) 0.030(10)

_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 N11 1.934(3) . y
Fe1 N3 1.946(3) . Y
Fe1 N9 1.986(4) . Y
Fe1 N1 1.987(4) . Y
Fe1 N2 2.066(4) . Y
Fe1 N10 2.071(4) . Y
Fe2 N12 2.131(3) . Y
Fe2 N4 2.136(3) . Y
Fe2 N14 2.155(4) . Y
Fe2 N6 2.159(4) . Y
Fe2 N13 2.312(4) . Y
Fe2 N5 2.319(4) . Y
N1 C1 1.347(5) . ?
N1 C5 1.349(5) . ?
N2 C6 1.490(6) . ?
N2 C8 1.502(6) . ?
N3 C9 1.307(5) . ?
N3 N4 1.369(5) . ?
N4 C10 1.309(5) . ?
N5 C13 1.475(6) . ?
N5 C11 1.491(6) . ?
N6 C18 1.335(6) . ?
N6 C14 1.338(6) . ?
N7 C9 1.342(5) . ?
N7 C10 1.358(5) . ?
N7 N8 1.404(5) . ?
C1 C2 1.372(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.378(6) . ?
C5 C6 1.503(6) . ?
C8 C9 1.492(6) . ?
C10 C11 1.484(6) . ?
C13 C14 1.489(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.370(9) . ?
C16 C17 1.375(9) . ?
C17 C18 1.386(7) . ?
N9 C41 1.346(5) . ?
N9 C45 1.364(5) . ?
N10 C46 1.492(6) . ?
N10 C48 1.506(6) . ?
N11 C49 1.316(5) . ?
N11 N12 1.376(5) . ?
N12 C50 1.321(5) . ?
N13 C53 1.473(6) . ?
N13 C51 1.474(6) . ?
N14 C58 1.338(5) . ?
N14 C54 1.344(5) . ?
N15 C50 1.350(5) . ?
N15 C49 1.359(5) . ?
N15 N16 1.406(5) . ?
C41 C42 1.362(7) . ?
C42 C43 1.393(8) . ?
C43 C44 1.359(8) . ?
C44 C45 1.356(7) . ?
C45 C46 1.503(6) . ?
C48 C49 1.480(6) . ?
C50 C51 1.488(6) . ?
C53 C54 1.514(6) . ?
C54 C55 1.399(7) . ?
C55 C56 1.375(7) . ?
C56 C57 1.372(8) . ?
C57 C58 1.369(7) . ?
B1 F13 1.328(7) . ?
B1 F14 1.359(7) . ?
B1 F11 1.398(7) . ?
B1 F12 1.423(7) . ?
B2 F24 1.349(6) . ?
B2 F23 1.358(7) . ?
B2 F22 1.365(6) . ?
B2 F21 1.383(7) . ?
B3 F32 1.348(7) . ?
B3 F34 1.353(7) . ?
B3 F31 1.398(7) . ?
B3 F33 1.422(7) . ?
B4 F43 1.338(7) . ?
B4 F41 1.370(6) . ?
B4 F42 1.396(6) . ?
B4 F44 1.396(6) . ?
O100 C100 1.200(12) . ?
N100 C101 1.234(11) . ?
N100 C100 1.320(13) . ?
N100 C102 1.423(14) . ?
O200 C200 1.280(16) . ?

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
N11 Fe1 N3 95.43(14) . . Y
N11 Fe1 N9 91.69(15) . . Y
N3 Fe1 N9 94.84(14) . . Y
N11 Fe1 N1 94.37(14) . . Y
N3 Fe1 N1 91.25(14) . . Y
N9 Fe1 N1 170.96(14) . . Y
N11 Fe1 N2 175.38(14) . . Y
N3 Fe1 N2 81.86(14) . . Y
N9 Fe1 N2 92.26(15) . . Y
N1 Fe1 N2 81.99(15) . . Y
N11 Fe1 N10 81.79(14) . . Y
N3 Fe1 N10 175.92(15) . . Y
N9 Fe1 N10 82.29(15) . . Y
N1 Fe1 N10 91.93(14) . . Y
N2 Fe1 N10 101.11(15) . . Y
N12 Fe2 N4 87.92(13) . . Y
N12 Fe2 N14 93.58(13) . . Y
N4 Fe2 N14 101.83(14) . . Y
N12 Fe2 N6 107.13(14) . . Y
N4 Fe2 N6 94.23(14) . . Y
N14 Fe2 N6 154.24(14) . . Y
N12 Fe2 N13 75.13(13) . . Y
N4 Fe2 N13 162.72(13) . . Y
N14 Fe2 N13 76.37(14) . . Y
N6 Fe2 N13 93.98(14) . . Y
N12 Fe2 N5 163.15(13) . . Y
N4 Fe2 N5 75.24(13) . . Y
N14 Fe2 N5 89.53(14) . . Y
N6 Fe2 N5 75.14(15) . . Y
N13 Fe2 N5 121.65(14) . . Y
C1 N1 C5 117.7(4) . . ?
C1 N1 Fe1 126.9(3) . . ?
C5 N1 Fe1 115.4(3) . . ?
C6 N2 C8 113.5(4) . . ?
C6 N2 Fe1 106.7(3) . . ?
C8 N2 Fe1 112.0(3) . . ?
C9 N3 N4 108.1(3) . . ?
C9 N3 Fe1 117.5(3) . . ?
N4 N3 Fe1 134.3(3) . . y
C10 N4 N3 107.1(3) . . ?
C10 N4 Fe2 118.8(3) . . ?
N3 N4 Fe2 133.9(2) . . y
C13 N5 C11 113.6(4) . . ?
C13 N5 Fe2 104.9(3) . . ?
C11 N5 Fe2 112.8(3) . . ?
C18 N6 C14 118.0(4) . . ?
C18 N6 Fe2 124.2(3) . . ?
C14 N6 Fe2 117.2(3) . . ?
C9 N7 C10 106.2(3) . . ?
C9 N7 N8 123.9(4) . . ?
C10 N7 N8 129.9(3) . . ?
N1 C1 C2 123.3(4) . . ?
C1 C2 C3 118.8(4) . . ?
C2 C3 C4 118.6(5) . . ?
C5 C4 C3 119.6(4) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C5 109.6(3) . . ?
C9 C8 N2 108.2(3) . . ?
N3 C9 N7 109.3(4) . . ?
N3 C9 C8 119.4(4) . . ?
N7 C9 C8 131.1(4) . . ?
N4 C10 N7 109.3(3) . . ?
N4 C10 C11 122.8(4) . . ?
N7 C10 C11 127.9(3) . . ?
C10 C11 N5 110.1(3) . . ?
N5 C13 C14 110.4(4) . . ?
N6 C14 C15 122.0(5) . . ?
N6 C14 C13 115.9(4) . . ?
C15 C14 C13 122.1(5) . . ?
C16 C15 C14 119.1(5) . . ?
C15 C16 C17 119.3(5) . . ?
C16 C17 C18 118.5(6) . . ?
N6 C18 C17 123.1(5) . . ?
C41 N9 C45 117.4(4) . . ?
C41 N9 Fe1 127.1(3) . . ?
C45 N9 Fe1 115.5(3) . . ?
C46 N10 C48 113.2(4) . . ?
C46 N10 Fe1 106.7(3) . . ?
C48 N10 Fe1 111.9(3) . . ?
C49 N11 N12 108.3(3) . . ?
C49 N11 Fe1 117.7(3) . . ?
N12 N11 Fe1 134.0(2) . . y
C50 N12 N11 106.9(3) . . ?
C50 N12 Fe2 118.7(3) . . ?
N11 N12 Fe2 134.4(2) . . y
C53 N13 C51 113.4(4) . . ?
C53 N13 Fe2 105.7(3) . . ?
C51 N13 Fe2 113.7(3) . . ?
C58 N14 C54 117.9(4) . . ?
C58 N14 Fe2 124.4(3) . . ?
C54 N14 Fe2 117.1(3) . . ?
C50 N15 C49 106.7(3) . . ?
C50 N15 N16 122.8(4) . . ?
C49 N15 N16 130.4(4) . . ?
N9 C41 C42 123.3(4) . . ?
C41 C42 C43 117.9(5) . . ?
C44 C43 C42 119.4(5) . . ?
C45 C44 C43 120.0(5) . . ?
C44 C45 N9 121.9(4) . . ?
C44 C45 C46 123.4(4) . . ?
N9 C45 C46 114.6(4) . . ?
N10 C46 C45 110.5(3) . . ?
C49 C48 N10 108.1(3) . . ?
N11 C49 N15 108.6(4) . . ?
N11 C49 C48 119.6(4) . . ?
N15 C49 C48 131.7(4) . . ?
N12 C50 N15 109.5(4) . . ?
N12 C50 C51 122.4(4) . . ?
N15 C50 C51 128.0(4) . . ?
N13 C51 C50 109.8(3) . . ?
N13 C53 C54 111.3(4) . . ?
N14 C54 C55 121.9(4) . . ?
N14 C54 C53 115.8(4) . . ?
C55 C54 C53 122.2(4) . . ?
C56 C55 C54 118.6(5) . . ?
C57 C56 C55 119.3(5) . . ?
C58 C57 C56 119.2(5) . . ?
N14 C58 C57 123.1(5) . . ?
F13 B1 F14 114.6(5) . . ?
F13 B1 F11 111.7(5) . . ?
F14 B1 F11 111.5(5) . . ?
F13 B1 F12 105.1(5) . . ?
F14 B1 F12 106.3(5) . . ?
F11 B1 F12 106.9(5) . . ?
F24 B2 F23 110.6(4) . . ?
F24 B2 F22 114.7(5) . . ?
F23 B2 F22 110.9(4) . . ?
F24 B2 F21 108.0(5) . . ?
F23 B2 F21 105.3(5) . . ?
F22 B2 F21 106.8(5) . . ?
F32 B3 F34 113.1(5) . . ?
F32 B3 F31 108.4(5) . . ?
F34 B3 F31 108.4(5) . . ?
F32 B3 F33 112.2(5) . . ?
F34 B3 F33 110.6(5) . . ?
F31 B3 F33 103.6(5) . . ?
F43 B4 F41 111.9(5) . . ?
F43 B4 F42 110.9(4) . . ?
F41 B4 F42 107.6(4) . . ?
F43 B4 F44 109.4(4) . . ?
F41 B4 F44 108.0(4) . . ?
F42 B4 F44 109.0(4) . . ?
C101 N100 C100 109.3(10) . . ?
C101 N100 C102 126.7(10) . . ?
C100 N100 C102 123.1(10) . . ?
O100 C100 N100 127.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Fe1 N1 C1 10.2(3) . . . . ?
N3 Fe1 N1 C1 -85.4(3) . . . . ?
N9 Fe1 N1 C1 142.1(8) . . . . ?
N2 Fe1 N1 C1 -167.0(3) . . . . ?
N10 Fe1 N1 C1 92.1(3) . . . . ?
N11 Fe1 N1 C5 -170.7(3) . . . . ?
N3 Fe1 N1 C5 93.7(3) . . . . ?
N9 Fe1 N1 C5 -38.8(10) . . . . ?
N2 Fe1 N1 C5 12.1(3) . . . . ?
N10 Fe1 N1 C5 -88.8(3) . . . . ?
N11 Fe1 N2 C6 -64.5(17) . . . . ?
N3 Fe1 N2 C6 -118.8(3) . . . . ?
N9 Fe1 N2 C6 146.7(3) . . . . ?
N1 Fe1 N2 C6 -26.3(3) . . . . ?
N10 Fe1 N2 C6 64.1(3) . . . . ?
N11 Fe1 N2 C8 60.2(17) . . . . ?
N3 Fe1 N2 C8 6.0(3) . . . . ?
N9 Fe1 N2 C8 -88.6(3) . . . . ?
N1 Fe1 N2 C8 98.4(3) . . . . ?
N10 Fe1 N2 C8 -171.2(3) . . . . ?
N11 Fe1 N3 C9 -176.6(3) . . . . ?
N9 Fe1 N3 C9 91.2(3) . . . . ?
N1 Fe1 N3 C9 -82.1(3) . . . . ?
N2 Fe1 N3 C9 -0.4(3) . . . . ?
N10 Fe1 N3 C9 136.5(19) . . . . ?
N11 Fe1 N3 N4 1.2(4) . . . . ?
N9 Fe1 N3 N4 -91.0(4) . . . . ?
N1 Fe1 N3 N4 95.7(4) . . . . ?
N2 Fe1 N3 N4 177.4(4) . . . . ?
N10 Fe1 N3 N4 -46(2) . . . . ?
C9 N3 N4 C10 0.7(4) . . . . ?
Fe1 N3 N4 C10 -177.3(3) . . . . ?
C9 N3 N4 Fe2 174.5(3) . . . . ?
Fe1 N3 N4 Fe2 -3.5(6) . . . . ?
N12 Fe2 N4 C10 175.8(3) . . . . ?
N14 Fe2 N4 C10 -91.0(3) . . . . ?
N6 Fe2 N4 C10 68.8(3) . . . . ?
N13 Fe2 N4 C10 -173.1(4) . . . . ?
N5 Fe2 N4 C10 -4.6(3) . . . . ?
N12 Fe2 N4 N3 2.6(4) . . . . ?
N14 Fe2 N4 N3 95.8(4) . . . . ?
N6 Fe2 N4 N3 -104.4(4) . . . . ?
N13 Fe2 N4 N3 13.7(7) . . . . ?
N5 Fe2 N4 N3 -177.8(4) . . . . ?
N12 Fe2 N5 C13 128.4(5) . . . . ?
N4 Fe2 N5 C13 126.9(3) . . . . ?
N14 Fe2 N5 C13 -130.7(3) . . . . ?
N6 Fe2 N5 C13 28.4(3) . . . . ?
N13 Fe2 N5 C13 -57.1(3) . . . . ?
N12 Fe2 N5 C11 4.3(7) . . . . ?
N4 Fe2 N5 C11 2.7(3) . . . . ?
N14 Fe2 N5 C11 105.1(3) . . . . ?
N6 Fe2 N5 C11 -95.8(3) . . . . ?
N13 Fe2 N5 C11 178.7(3) . . . . ?
N12 Fe2 N6 C18 -1.5(4) . . . . ?
N4 Fe2 N6 C18 87.6(4) . . . . ?
N14 Fe2 N6 C18 -143.6(4) . . . . ?
N13 Fe2 N6 C18 -77.2(4) . . . . ?
N5 Fe2 N6 C18 161.1(4) . . . . ?
N12 Fe2 N6 C14 -172.5(3) . . . . ?
N4 Fe2 N6 C14 -83.4(3) . . . . ?
N14 Fe2 N6 C14 45.4(5) . . . . ?
N13 Fe2 N6 C14 111.9(3) . . . . ?
N5 Fe2 N6 C14 -9.9(3) . . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
Fe1 N1 C1 C2 178.2(3) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
Fe1 N1 C5 C4 -177.9(3) . . . . ?
C1 N1 C5 C6 -175.0(3) . . . . ?
Fe1 N1 C5 C6 5.8(4) . . . . ?
C3 C4 C5 N1 -1.1(6) . . . . ?
C3 C4 C5 C6 174.9(4) . . . . ?
C8 N2 C6 C5 -88.2(4) . . . . ?
Fe1 N2 C6 C5 35.6(4) . . . . ?
N1 C5 C6 N2 -28.5(5) . . . . ?
C4 C5 C6 N2 155.2(4) . . . . ?
C6 N2 C8 C9 111.3(4) . . . . ?
Fe1 N2 C8 C9 -9.7(4) . . . . ?
N4 N3 C9 N7 -0.5(4) . . . . ?
Fe1 N3 C9 N7 177.8(3) . . . . ?
N4 N3 C9 C8 175.9(4) . . . . ?
Fe1 N3 C9 C8 -5.7(5) . . . . ?
C10 N7 C9 N3 0.2(5) . . . . ?
N8 N7 C9 N3 -178.6(4) . . . . ?
C10 N7 C9 C8 -175.8(4) . . . . ?
N8 N7 C9 C8 5.5(7) . . . . ?
N2 C8 C9 N3 10.2(6) . . . . ?
N2 C8 C9 N7 -174.2(4) . . . . ?
N3 N4 C10 N7 -0.6(5) . . . . ?
Fe2 N4 C10 N7 -175.5(3) . . . . ?
N3 N4 C10 C11 -179.0(4) . . . . ?
Fe2 N4 C10 C11 6.1(6) . . . . ?
C9 N7 C10 N4 0.3(5) . . . . ?
N8 N7 C10 N4 179.0(4) . . . . ?
C9 N7 C10 C11 178.6(4) . . . . ?
N8 N7 C10 C11 -2.7(7) . . . . ?
N4 C10 C11 N5 -3.2(6) . . . . ?
N7 C10 C11 N5 178.7(4) . . . . ?
C13 N5 C11 C10 -120.1(4) . . . . ?
Fe2 N5 C11 C10 -0.9(5) . . . . ?
C11 N5 C13 C14 80.7(5) . . . . ?
Fe2 N5 C13 C14 -42.9(4) . . . . ?
C18 N6 C14 C15 -3.5(7) . . . . ?
Fe2 N6 C14 C15 168.1(4) . . . . ?
C18 N6 C14 C13 176.6(4) . . . . ?
Fe2 N6 C14 C13 -11.9(5) . . . . ?
N5 C13 C14 N6 39.0(6) . . . . ?
N5 C13 C14 C15 -140.9(5) . . . . ?
N6 C14 C15 C16 2.8(8) . . . . ?
C13 C14 C15 C16 -177.3(5) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
C14 N6 C18 C17 3.3(7) . . . . ?
Fe2 N6 C18 C17 -167.6(4) . . . . ?
C16 C17 C18 N6 -2.3(8) . . . . ?
N11 Fe1 N9 C41 -85.8(4) . . . . ?
N3 Fe1 N9 C41 9.8(4) . . . . ?
N1 Fe1 N9 C41 142.1(8) . . . . ?
N2 Fe1 N9 C41 91.8(4) . . . . ?
N10 Fe1 N9 C41 -167.2(4) . . . . ?
N11 Fe1 N9 C45 93.5(3) . . . . ?
N3 Fe1 N9 C45 -170.9(3) . . . . ?
N1 Fe1 N9 C45 -38.6(10) . . . . ?
N2 Fe1 N9 C45 -88.9(3) . . . . ?
N10 Fe1 N9 C45 12.0(3) . . . . ?
N11 Fe1 N10 C46 -118.2(3) . . . . ?
N3 Fe1 N10 C46 -71(2) . . . . ?
N9 Fe1 N10 C46 -25.4(3) . . . . ?
N1 Fe1 N10 C46 147.6(3) . . . . ?
N2 Fe1 N10 C46 65.4(3) . . . . ?
N11 Fe1 N10 C48 6.0(3) . . . . ?
N3 Fe1 N10 C48 53(2) . . . . ?
N9 Fe1 N10 C48 98.9(3) . . . . ?
N1 Fe1 N10 C48 -88.1(3) . . . . ?
N2 Fe1 N10 C48 -170.3(3) . . . . ?
N3 Fe1 N11 C49 -177.1(3) . . . . ?
N9 Fe1 N11 C49 -82.1(3) . . . . ?
N1 Fe1 N11 C49 91.2(3) . . . . ?
N2 Fe1 N11 C49 129.1(16) . . . . ?
N10 Fe1 N11 C49 -0.2(3) . . . . ?
N3 Fe1 N11 N12 1.3(4) . . . . ?
N9 Fe1 N11 N12 96.3(4) . . . . ?
N1 Fe1 N11 N12 -90.4(4) . . . . ?
N2 Fe1 N11 N12 -52.5(18) . . . . ?
N10 Fe1 N11 N12 178.2(4) . . . . ?
C49 N11 N12 C50 0.7(4) . . . . ?
Fe1 N11 N12 C50 -177.8(3) . . . . ?
C49 N11 N12 Fe2 177.0(3) . . . . ?
Fe1 N11 N12 Fe2 -1.5(6) . . . . ?
N4 Fe2 N12 C50 175.8(3) . . . . ?
N14 Fe2 N12 C50 74.1(3) . . . . ?
N6 Fe2 N12 C50 -90.4(3) . . . . ?
N13 Fe2 N12 C50 -0.8(3) . . . . ?
N5 Fe2 N12 C50 174.3(4) . . . . ?
N4 Fe2 N12 N11 -0.3(4) . . . . ?
N14 Fe2 N12 N11 -102.0(4) . . . . ?
N6 Fe2 N12 N11 93.5(4) . . . . ?
N13 Fe2 N12 N11 -176.9(4) . . . . ?
N5 Fe2 N12 N11 -1.7(7) . . . . ?
N12 Fe2 N13 C53 122.4(3) . . . . ?
N4 Fe2 N13 C53 110.9(5) . . . . ?
N14 Fe2 N13 C53 24.9(3) . . . . ?
N6 Fe2 N13 C53 -130.9(3) . . . . ?
N5 Fe2 N13 C53 -55.9(3) . . . . ?
N12 Fe2 N13 C51 -2.6(3) . . . . ?
N4 Fe2 N13 C51 -14.1(6) . . . . ?
N14 Fe2 N13 C51 -100.1(3) . . . . ?
N6 Fe2 N13 C51 104.1(3) . . . . ?
N5 Fe2 N13 C51 179.1(3) . . . . ?
N12 Fe2 N14 C58 90.7(3) . . . . ?
N4 Fe2 N14 C58 2.1(3) . . . . ?
N6 Fe2 N14 C58 -125.3(4) . . . . ?
N13 Fe2 N14 C58 164.5(3) . . . . ?
N5 Fe2 N14 C58 -72.7(3) . . . . ?
N12 Fe2 N14 C54 -80.4(3) . . . . ?
N4 Fe2 N14 C54 -169.1(3) . . . . ?
N6 Fe2 N14 C54 63.5(4) . . . . ?
N13 Fe2 N14 C54 -6.7(3) . . . . ?
N5 Fe2 N14 C54 116.1(3) . . . . ?
C45 N9 C41 C42 -0.7(7) . . . . ?
Fe1 N9 C41 C42 178.6(4) . . . . ?
N9 C41 C42 C43 -1.1(8) . . . . ?
C41 C42 C43 C44 1.9(10) . . . . ?
C42 C43 C44 C45 -0.8(10) . . . . ?
C43 C44 C45 N9 -1.1(9) . . . . ?
C43 C44 C45 C46 176.2(6) . . . . ?
C41 N9 C45 C44 1.8(7) . . . . ?
Fe1 N9 C45 C44 -177.5(5) . . . . ?
C41 N9 C45 C46 -175.6(4) . . . . ?
Fe1 N9 C45 C46 5.0(5) . . . . ?
C48 N10 C46 C45 -89.2(4) . . . . ?
Fe1 N10 C46 C45 34.3(4) . . . . ?
C44 C45 C46 N10 155.5(5) . . . . ?
N9 C45 C46 N10 -27.0(6) . . . . ?
C46 N10 C48 C49 110.6(4) . . . . ?
Fe1 N10 C48 C49 -10.0(4) . . . . ?
N12 N11 C49 N15 -1.2(4) . . . . ?
Fe1 N11 C49 N15 177.6(2) . . . . ?
N12 N11 C49 C48 175.0(4) . . . . ?
Fe1 N11 C49 C48 -6.3(5) . . . . ?
C50 N15 C49 N11 1.3(5) . . . . ?
N16 N15 C49 N11 -175.7(4) . . . . ?
C50 N15 C49 C48 -174.3(4) . . . . ?
N16 N15 C49 C48 8.8(8) . . . . ?
N10 C48 C49 N11 10.8(6) . . . . ?
N10 C48 C49 N15 -174.1(4) . . . . ?
N11 N12 C50 N15 0.2(4) . . . . ?
Fe2 N12 C50 N15 -176.9(3) . . . . ?
N11 N12 C50 C51 -178.6(4) . . . . ?
Fe2 N12 C50 C51 4.4(5) . . . . ?
C49 N15 C50 N12 -0.9(4) . . . . ?
N16 N15 C50 N12 176.4(4) . . . . ?
C49 N15 C50 C51 177.8(4) . . . . ?
N16 N15 C50 C51 -4.9(7) . . . . ?
C53 N13 C51 C50 -115.8(4) . . . . ?
Fe2 N13 C51 C50 5.0(4) . . . . ?
N12 C50 C51 N13 -6.3(6) . . . . ?
N15 C50 C51 N13 175.2(4) . . . . ?
C51 N13 C53 C54 86.1(4) . . . . ?
Fe2 N13 C53 C54 -39.1(4) . . . . ?
C58 N14 C54 C55 -2.6(6) . . . . ?
Fe2 N14 C54 C55 169.1(3) . . . . ?
C58 N14 C54 C53 174.6(4) . . . . ?
Fe2 N14 C54 C53 -13.7(5) . . . . ?
N13 C53 C54 N14 37.4(5) . . . . ?
N13 C53 C54 C55 -145.4(4) . . . . ?
N14 C54 C55 C56 1.9(7) . . . . ?
C53 C54 C55 C56 -175.1(4) . . . . ?
C54 C55 C56 C57 -0.1(7) . . . . ?
C55 C56 C57 C58 -0.9(7) . . . . ?
C54 N14 C58 C57 1.6(6) . . . . ?
Fe2 N14 C58 C57 -169.5(3) . . . . ?
C56 C57 C58 N14 0.2(7) . . . . ?
C101 N100 C100 O100 13.1(14) . . . . ?
C102 N100 C100 O100 -177.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.244