# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       marie-laure.boillot@u-psud.fr
_publ_contact_author_name        'Marie-Laure Boillot'
loop_
_publ_author_name
'Antoine Tissot'
'Roman Bertoni'
'Eric Collet'
L.Toupet
'Marie-Laure Boillot'

data_fe3salpf6_120
_database_code_depnum_ccdc_archive 'CCDC 823787'
#TrackingRef '- fe3salpf6_120_823787_Tissot.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 F6 Fe N4 O4 P'
_chemical_formula_weight         643.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.2970(10)
_cell_length_b                   10.716(2)
_cell_length_c                   13.955(2)
_cell_angle_alpha                72.220(10)
_cell_angle_beta                 70.450(10)
_cell_angle_gamma                74.130(10)
_cell_volume                     1356.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    0.695
_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      120(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  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17727
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5416
_reflns_number_gt                3095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'

_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0366P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5416
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_restrained_S_all      0.781
_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
P1 P 0.86747(8) -0.16670(8) 0.05210(6) 0.02225(19) Uani 1 1 d . . .
F1 F 0.93195(16) -0.31868(15) 0.09667(13) 0.0297(4) Uani 1 1 d . . .
F2 F 0.80374(16) -0.01456(15) 0.00862(13) 0.0334(4) Uani 1 1 d . . .
F3 F 0.71632(15) -0.18734(15) 0.13077(13) 0.0291(4) Uani 1 1 d . . .
F4 F 1.01915(15) -0.14641(15) -0.02536(13) 0.0278(4) Uani 1 1 d . . .
F5 F 0.83194(16) -0.20910(17) -0.03392(13) 0.0339(4) Uani 1 1 d . . .
F6 F 0.90317(15) -0.12470(15) 0.13970(13) 0.0283(4) Uani 1 1 d . . .
Fe1 Fe 0.62873(4) 0.23825(4) 0.25404(3) 0.01931(12) Uani 1 1 d . . .
O1 O 0.45725(18) 0.35695(17) 0.25470(14) 0.0208(5) Uani 1 1 d . . .
O2 O 0.25194(19) 0.56022(18) 0.24206(16) 0.0258(5) Uani 1 1 d . . .
N1 N 0.5404(2) 0.0859(2) 0.32685(18) 0.0189(5) Uani 1 1 d . . .
N2 N 0.8118(2) 0.1014(2) 0.25162(17) 0.0174(5) Uani 1 1 d . . .
H2 H 0.8407 0.0742 0.1893 0.021 Uiso 1 1 calc R . .
C1 C 0.3311(3) 0.3323(3) 0.3087(2) 0.0203(7) Uani 1 1 d . . .
C2 C 0.2160(3) 0.4417(3) 0.3037(2) 0.0221(7) Uani 1 1 d . . .
C3 C 0.0818(3) 0.4253(3) 0.3598(2) 0.0288(8) Uani 1 1 d . . .
H3 H 0.0066 0.5000 0.3581 0.035 Uiso 1 1 calc R . .
C4 C 0.0547(3) 0.3003(3) 0.4193(2) 0.0295(8) Uani 1 1 d . . .
H4 H -0.0388 0.2902 0.4578 0.035 Uiso 1 1 calc R . .
C5 C 0.1616(3) 0.1918(3) 0.4228(2) 0.0250(7) Uani 1 1 d . . .
H5 H 0.1418 0.1063 0.4621 0.030 Uiso 1 1 calc R . .
C6 C 0.3014(3) 0.2065(3) 0.3680(2) 0.0194(6) Uani 1 1 d . . .
C7 C 0.4090(3) 0.0891(3) 0.3734(2) 0.0207(7) Uani 1 1 d . . .
H7 H 0.3811 0.0072 0.4145 0.025 Uiso 1 1 calc R . .
C8 C 0.6397(3) -0.0418(3) 0.3351(2) 0.0230(7) Uani 1 1 d . . .
H8A H 0.6572 -0.0786 0.2739 0.028 Uiso 1 1 calc R . .
H8B H 0.6017 -0.1072 0.3994 0.028 Uiso 1 1 calc R . .
C9 C 0.7733(3) -0.0141(3) 0.3387(2) 0.0215(7) Uani 1 1 d . . .
H9A H 0.7596 0.0061 0.4064 0.026 Uiso 1 1 calc R . .
H9B H 0.8494 -0.0934 0.3315 0.026 Uiso 1 1 calc R . .
C10 C 0.9296(3) 0.1481(3) 0.2599(2) 0.0218(7) Uani 1 1 d . . .
H10A H 0.8980 0.1827 0.3238 0.026 Uiso 1 1 calc R . .
H10B H 0.9537 0.2232 0.1991 0.026 Uiso 1 1 calc R . .
C11 C 1.0611(3) 0.0416(3) 0.2639(2) 0.0275(7) Uani 1 1 d . . .
H11A H 1.1345 0.0804 0.2678 0.041 Uiso 1 1 calc R . .
H11B H 1.0939 0.0069 0.2008 0.041 Uiso 1 1 calc R . .
H11C H 1.0397 -0.0314 0.3258 0.041 Uiso 1 1 calc R . .
C12 C 0.1394(3) 0.6725(3) 0.2380(3) 0.0353(8) Uani 1 1 d . . .
H12A H 0.1764 0.7521 0.1927 0.053 Uiso 1 1 calc R . .
H12B H 0.0924 0.6866 0.3087 0.053 Uiso 1 1 calc R . .
H12C H 0.0719 0.6560 0.2099 0.053 Uiso 1 1 calc R . .
O21 O 0.62955(17) 0.24748(18) 0.38563(14) 0.0189(5) Uani 1 1 d . . .
O22 O 0.60922(19) 0.22247(18) 0.58259(15) 0.0232(5) Uani 1 1 d . . .
N21 N 0.7130(2) 0.3927(2) 0.18218(18) 0.0190(6) Uani 1 1 d . . .
N22 N 0.6401(2) 0.2316(2) 0.10565(18) 0.0203(6) Uani 1 1 d . . .
H22 H 0.7247 0.1769 0.0806 0.024 Uiso 1 1 calc R . .
C21 C 0.6542(3) 0.3474(3) 0.4083(2) 0.0190(7) Uani 1 1 d . . .
C22 C 0.6426(3) 0.3398(3) 0.5143(2) 0.0197(7) Uani 1 1 d . . .
C23 C 0.6628(3) 0.4422(3) 0.5436(2) 0.0223(7) Uani 1 1 d . . .
H23 H 0.6515 0.4350 0.6154 0.027 Uiso 1 1 calc R . .
C24 C 0.7002(3) 0.5576(3) 0.4690(2) 0.0222(7) Uani 1 1 d . . .
H24 H 0.7137 0.6285 0.4899 0.027 Uiso 1 1 calc R . .
C25 C 0.7167(3) 0.5665(3) 0.3669(2) 0.0234(7) Uani 1 1 d . . .
H25 H 0.7430 0.6442 0.3162 0.028 Uiso 1 1 calc R . .
C26 C 0.6959(3) 0.4633(3) 0.3343(2) 0.0199(7) Uani 1 1 d . . .
C27 C 0.7226(3) 0.4776(3) 0.2251(2) 0.0212(7) Uani 1 1 d . . .
H27 H 0.7502 0.5581 0.1800 0.025 Uiso 1 1 calc R . .
C28 C 0.7496(3) 0.4195(3) 0.0680(2) 0.0254(7) Uani 1 1 d . . .
H28A H 0.8461 0.3721 0.0403 0.031 Uiso 1 1 calc R . .
H28B H 0.7448 0.5164 0.0368 0.031 Uiso 1 1 calc R . .
C29 C 0.6462(3) 0.3707(3) 0.0419(2) 0.0264(7) Uani 1 1 d . . .
H29A H 0.6757 0.3722 -0.0336 0.032 Uiso 1 1 calc R . .
H29B H 0.5526 0.4287 0.0581 0.032 Uiso 1 1 calc R . .
C30 C 0.5250(3) 0.1808(3) 0.0967(2) 0.0273(7) Uani 1 1 d . . .
H30A H 0.4341 0.2302 0.1323 0.033 Uiso 1 1 calc R . .
H30B H 0.5317 0.0856 0.1345 0.033 Uiso 1 1 calc R . .
C31 C 0.5244(3) 0.1926(3) -0.0138(2) 0.0331(8) Uani 1 1 d . . .
H31A H 0.4474 0.1541 -0.0121 0.050 Uiso 1 1 calc R . .
H31B H 0.6139 0.1444 -0.0502 0.050 Uiso 1 1 calc R . .
H31C H 0.5116 0.2869 -0.0509 0.050 Uiso 1 1 calc R . .
C32 C 0.6000(3) 0.2082(3) 0.6889(2) 0.0273(7) Uani 1 1 d . . .
H32A H 0.5809 0.1195 0.7293 0.041 Uiso 1 1 calc R . .
H32B H 0.5238 0.2767 0.7166 0.041 Uiso 1 1 calc R . .
H32C H 0.6889 0.2184 0.6942 0.041 Uiso 1 1 calc R . .

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
P1 0.0174(4) 0.0235(4) 0.0233(5) -0.0050(3) -0.0027(3) -0.0038(3)
F1 0.0253(9) 0.0215(9) 0.0366(12) -0.0040(8) -0.0034(8) -0.0050(7)
F2 0.0279(9) 0.0258(9) 0.0407(12) -0.0041(8) -0.0098(8) 0.0004(7)
F3 0.0178(8) 0.0369(10) 0.0283(11) -0.0076(8) 0.0009(7) -0.0076(7)
F4 0.0209(8) 0.0283(9) 0.0276(11) -0.0042(8) 0.0015(7) -0.0070(7)
F5 0.0292(10) 0.0477(11) 0.0298(11) -0.0153(9) -0.0040(8) -0.0133(8)
F6 0.0242(9) 0.0345(10) 0.0292(11) -0.0134(8) -0.0072(8) -0.0037(7)
Fe1 0.0153(2) 0.0193(2) 0.0213(3) -0.00477(18) -0.00424(18) -0.00123(16)
O1 0.0167(10) 0.0209(11) 0.0198(12) -0.0027(9) -0.0014(9) -0.0028(8)
O2 0.0215(10) 0.0209(11) 0.0325(13) -0.0071(9) -0.0106(9) 0.0048(8)
N1 0.0171(12) 0.0174(13) 0.0223(15) -0.0056(10) -0.0058(11) -0.0020(10)
N2 0.0173(12) 0.0189(13) 0.0155(14) -0.0043(10) -0.0051(10) -0.0016(10)
C1 0.0156(14) 0.0260(17) 0.0220(17) -0.0111(13) -0.0061(13) -0.0008(12)
C2 0.0211(15) 0.0247(17) 0.0232(18) -0.0094(13) -0.0096(13) -0.0002(12)
C3 0.0179(15) 0.0335(19) 0.037(2) -0.0142(16) -0.0111(15) 0.0037(13)
C4 0.0152(14) 0.046(2) 0.029(2) -0.0114(16) -0.0052(14) -0.0074(14)
C5 0.0224(15) 0.0324(18) 0.0215(18) -0.0076(14) -0.0051(13) -0.0071(13)
C6 0.0170(14) 0.0240(16) 0.0184(17) -0.0084(13) -0.0046(12) -0.0024(12)
C7 0.0204(15) 0.0235(16) 0.0199(17) -0.0060(13) -0.0044(13) -0.0073(12)
C8 0.0238(15) 0.0185(15) 0.0252(18) -0.0054(13) -0.0050(13) -0.0036(12)
C9 0.0210(15) 0.0204(16) 0.0173(16) -0.0020(12) -0.0033(12) 0.0001(12)
C10 0.0195(14) 0.0226(16) 0.0266(18) -0.0080(13) -0.0087(13) -0.0036(12)
C11 0.0207(15) 0.0279(17) 0.030(2) -0.0053(14) -0.0076(14) 0.0006(13)
C12 0.0282(17) 0.0291(18) 0.047(2) -0.0098(16) -0.0187(16) 0.0087(14)
O21 0.0177(10) 0.0164(11) 0.0233(12) -0.0076(9) -0.0046(9) -0.0025(8)
O22 0.0269(11) 0.0229(11) 0.0186(12) -0.0014(9) -0.0052(9) -0.0082(9)
N21 0.0150(12) 0.0189(13) 0.0212(15) -0.0051(11) -0.0047(10) 0.0000(10)
N22 0.0151(12) 0.0190(13) 0.0263(15) -0.0067(11) -0.0071(11) 0.0007(10)
C21 0.0101(13) 0.0198(16) 0.0247(18) -0.0085(13) -0.0017(12) 0.0009(11)
C22 0.0133(13) 0.0174(16) 0.0268(18) -0.0032(13) -0.0061(12) -0.0017(11)
C23 0.0161(14) 0.0248(17) 0.0251(18) -0.0086(14) -0.0048(13) -0.0006(12)
C24 0.0179(14) 0.0187(16) 0.032(2) -0.0109(14) -0.0059(13) -0.0022(12)
C25 0.0158(14) 0.0212(16) 0.029(2) -0.0038(14) -0.0038(13) -0.0019(12)
C26 0.0140(13) 0.0201(16) 0.0229(18) -0.0058(13) -0.0037(12) 0.0002(12)
C27 0.0163(14) 0.0196(16) 0.0228(18) -0.0033(13) -0.0022(12) -0.0018(12)
C28 0.0253(16) 0.0211(16) 0.0245(19) -0.0028(13) -0.0037(14) -0.0027(13)
C29 0.0293(16) 0.0229(16) 0.0193(18) -0.0039(13) -0.0063(14) 0.0055(13)
C30 0.0199(15) 0.0316(18) 0.030(2) -0.0097(14) -0.0073(14) -0.0020(13)
C31 0.0282(17) 0.039(2) 0.035(2) -0.0102(16) -0.0154(15) -0.0021(14)
C32 0.0306(17) 0.0298(18) 0.0226(19) -0.0053(14) -0.0083(14) -0.0073(13)

_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
P1 F5 1.5808(18) . ?
P1 F2 1.5919(17) . ?
P1 F1 1.5958(17) . ?
P1 F6 1.5998(17) . ?
P1 F4 1.6023(17) . ?
P1 F3 1.6041(17) . ?
Fe1 O1 1.8718(17) . ?
Fe1 O21 1.8718(19) . ?
Fe1 N21 1.921(2) . ?
Fe1 N1 1.925(2) . ?
Fe1 N2 2.045(2) . ?
Fe1 N22 2.057(2) . ?
O1 C1 1.318(3) . ?
O2 C2 1.366(3) . ?
O2 C12 1.427(3) . ?
N1 C7 1.286(3) . ?
N1 C8 1.466(3) . ?
N2 C9 1.480(3) . ?
N2 C10 1.482(3) . ?
N2 H2 0.9300 . ?
C1 C6 1.404(4) . ?
C1 C2 1.425(3) . ?
C2 C3 1.371(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.505(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O21 C21 1.312(3) . ?
O22 C22 1.376(3) . ?
O22 C32 1.417(3) . ?
N21 C27 1.271(3) . ?
N21 C28 1.464(3) . ?
N22 C30 1.487(3) . ?
N22 C29 1.491(3) . ?
N22 H22 0.9300 . ?
C21 C26 1.416(4) . ?
C21 C22 1.423(4) . ?
C22 C23 1.367(4) . ?
C23 C24 1.402(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.422(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.489(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.511(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 P1 F2 90.67(9) . . ?
F5 P1 F1 90.03(9) . . ?
F2 P1 F1 179.30(10) . . ?
F5 P1 F6 179.62(11) . . ?
F2 P1 F6 89.64(9) . . ?
F1 P1 F6 89.66(9) . . ?
F5 P1 F4 90.30(9) . . ?
F2 P1 F4 90.35(9) . . ?
F1 P1 F4 89.59(9) . . ?
F6 P1 F4 89.93(9) . . ?
F5 P1 F3 90.29(9) . . ?
F2 P1 F3 89.93(9) . . ?
F1 P1 F3 90.12(9) . . ?
F6 P1 F3 89.48(9) . . ?
F4 P1 F3 179.35(10) . . ?
O1 Fe1 O21 94.72(8) . . ?
O1 Fe1 N21 85.59(8) . . ?
O21 Fe1 N21 93.42(9) . . ?
O1 Fe1 N1 93.23(9) . . ?
O21 Fe1 N1 86.37(9) . . ?
N21 Fe1 N1 178.78(9) . . ?
O1 Fe1 N2 176.92(9) . . ?
O21 Fe1 N2 87.14(8) . . ?
N21 Fe1 N2 96.77(9) . . ?
N1 Fe1 N2 84.42(9) . . ?
O1 Fe1 N22 87.37(8) . . ?
O21 Fe1 N22 176.35(9) . . ?
N21 Fe1 N22 83.75(10) . . ?
N1 Fe1 N22 96.51(9) . . ?
N2 Fe1 N22 90.91(8) . . ?
C1 O1 Fe1 126.96(17) . . ?
C2 O2 C12 116.0(2) . . ?
C7 N1 C8 119.9(2) . . ?
C7 N1 Fe1 126.10(19) . . ?
C8 N1 Fe1 113.77(17) . . ?
C9 N2 C10 111.5(2) . . ?
C9 N2 Fe1 105.08(16) . . ?
C10 N2 Fe1 115.87(15) . . ?
C9 N2 H2 108.0 . . ?
C10 N2 H2 108.0 . . ?
Fe1 N2 H2 108.0 . . ?
O1 C1 C6 125.2(2) . . ?
O1 C1 C2 117.0(3) . . ?
C6 C1 C2 117.8(3) . . ?
O2 C2 C3 124.6(2) . . ?
O2 C2 C1 114.7(2) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C7 117.8(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C9 106.7(2) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 108.5(2) . . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C11 114.3(2) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 O21 Fe1 126.64(17) . . ?
C22 O22 C32 116.5(2) . . ?
C27 N21 C28 119.7(2) . . ?
C27 N21 Fe1 125.5(2) . . ?
C28 N21 Fe1 114.25(18) . . ?
C30 N22 C29 111.9(2) . . ?
C30 N22 Fe1 115.72(18) . . ?
C29 N22 Fe1 104.89(16) . . ?
C30 N22 H22 108.0 . . ?
C29 N22 H22 108.0 . . ?
Fe1 N22 H22 108.0 . . ?
O21 C21 C26 125.0(3) . . ?
O21 C21 C22 118.8(3) . . ?
C26 C21 C22 116.2(3) . . ?
C23 C22 O22 124.1(3) . . ?
C23 C22 C21 121.7(3) . . ?
O22 C22 C21 114.2(3) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 C27 117.9(3) . . ?
C21 C26 C27 121.5(3) . . ?
N21 C27 C26 126.0(3) . . ?
N21 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
N21 C28 C29 107.0(2) . . ?
N21 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
N21 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C28 C29 N22 107.8(2) . . ?
C28 C29 H29A 110.1 . . ?
N22 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
N22 C29 H29B 110.1 . . ?
H29A C29 H29B 108.5 . . ?
N22 C30 C31 115.1(3) . . ?
N22 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
N22 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O22 C32 H32A 109.5 . . ?
O22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O21 Fe1 O1 C1 -74.9(2) . . . . ?
N21 Fe1 O1 C1 -168.0(2) . . . . ?
N1 Fe1 O1 C1 11.7(2) . . . . ?
N2 Fe1 O1 C1 52.1(18) . . . . ?
N22 Fe1 O1 C1 108.1(2) . . . . ?
O1 Fe1 N1 C7 -12.4(2) . . . . ?
O21 Fe1 N1 C7 82.1(2) . . . . ?
N21 Fe1 N1 C7 2(5) . . . . ?
N2 Fe1 N1 C7 169.6(2) . . . . ?
N22 Fe1 N1 C7 -100.1(2) . . . . ?
O1 Fe1 N1 C8 173.24(17) . . . . ?
O21 Fe1 N1 C8 -92.23(18) . . . . ?
N21 Fe1 N1 C8 -173(49) . . . . ?
N2 Fe1 N1 C8 -4.76(18) . . . . ?
N22 Fe1 N1 C8 85.52(18) . . . . ?
O1 Fe1 N2 C9 -62.8(18) . . . . ?
O21 Fe1 N2 C9 64.33(17) . . . . ?
N21 Fe1 N2 C9 157.43(17) . . . . ?
N1 Fe1 N2 C9 -22.31(17) . . . . ?
N22 Fe1 N2 C9 -118.76(17) . . . . ?
O1 Fe1 N2 C10 173.6(17) . . . . ?
O21 Fe1 N2 C10 -59.25(19) . . . . ?
N21 Fe1 N2 C10 33.9(2) . . . . ?
N1 Fe1 N2 C10 -145.89(19) . . . . ?
N22 Fe1 N2 C10 117.67(19) . . . . ?
Fe1 O1 C1 C6 -7.0(4) . . . . ?
Fe1 O1 C1 C2 174.75(18) . . . . ?
C12 O2 C2 C3 0.2(4) . . . . ?
C12 O2 C2 C1 -178.2(2) . . . . ?
O1 C1 C2 O2 0.3(4) . . . . ?
C6 C1 C2 O2 -178.1(2) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
C6 C1 C2 C3 3.5(4) . . . . ?
O2 C2 C3 C4 179.0(3) . . . . ?
C1 C2 C3 C4 -2.7(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
O1 C1 C6 C5 -179.9(3) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
O1 C1 C6 C7 -1.5(4) . . . . ?
C2 C1 C6 C7 176.7(2) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C8 N1 C7 C6 -177.5(2) . . . . ?
Fe1 N1 C7 C6 8.5(4) . . . . ?
C1 C6 C7 N1 0.6(4) . . . . ?
C5 C6 C7 N1 179.0(3) . . . . ?
C7 N1 C8 C9 -144.3(3) . . . . ?
Fe1 N1 C8 C9 30.5(3) . . . . ?
C10 N2 C9 C8 171.0(2) . . . . ?
Fe1 N2 C9 C8 44.7(2) . . . . ?
N1 C8 C9 N2 -49.6(3) . . . . ?
C9 N2 C10 C11 56.6(3) . . . . ?
Fe1 N2 C10 C11 176.74(19) . . . . ?
O1 Fe1 O21 C21 -73.78(19) . . . . ?
N21 Fe1 O21 C21 12.07(19) . . . . ?
N1 Fe1 O21 C21 -166.73(19) . . . . ?
N2 Fe1 O21 C21 108.68(19) . . . . ?
N22 Fe1 O21 C21 51.0(14) . . . . ?
O1 Fe1 N21 C27 79.3(2) . . . . ?
O21 Fe1 N21 C27 -15.2(2) . . . . ?
N1 Fe1 N21 C27 65(5) . . . . ?
N2 Fe1 N21 C27 -102.7(2) . . . . ?
N22 Fe1 N21 C27 167.1(2) . . . . ?
O1 Fe1 N21 C28 -91.94(17) . . . . ?
O21 Fe1 N21 C28 173.58(16) . . . . ?
N1 Fe1 N21 C28 -106(5) . . . . ?
N2 Fe1 N21 C28 86.06(17) . . . . ?
N22 Fe1 N21 C28 -4.11(16) . . . . ?
O1 Fe1 N22 C30 -60.97(17) . . . . ?
O21 Fe1 N22 C30 174.0(12) . . . . ?
N21 Fe1 N22 C30 -146.82(18) . . . . ?
N1 Fe1 N22 C30 31.98(18) . . . . ?
N2 Fe1 N22 C30 116.47(18) . . . . ?
O1 Fe1 N22 C29 62.81(16) . . . . ?
O21 Fe1 N22 C29 -62.2(13) . . . . ?
N21 Fe1 N22 C29 -23.04(16) . . . . ?
N1 Fe1 N22 C29 155.76(16) . . . . ?
N2 Fe1 N22 C29 -119.75(16) . . . . ?
Fe1 O21 C21 C26 -5.3(3) . . . . ?
Fe1 O21 C21 C22 176.49(16) . . . . ?
C32 O22 C22 C23 -1.9(3) . . . . ?
C32 O22 C22 C21 178.4(2) . . . . ?
O21 C21 C22 C23 -178.0(2) . . . . ?
C26 C21 C22 C23 3.6(4) . . . . ?
O21 C21 C22 O22 1.7(3) . . . . ?
C26 C21 C22 O22 -176.7(2) . . . . ?
O22 C22 C23 C24 178.4(2) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 1.2(4) . . . . ?
C24 C25 C26 C27 -176.8(2) . . . . ?
O21 C21 C26 C25 178.5(2) . . . . ?
C22 C21 C26 C25 -3.2(3) . . . . ?
O21 C21 C26 C27 -3.6(4) . . . . ?
C22 C21 C26 C27 174.7(2) . . . . ?
C28 N21 C27 C26 -177.5(2) . . . . ?
Fe1 N21 C27 C26 11.7(4) . . . . ?
C25 C26 C27 N21 177.9(2) . . . . ?
C21 C26 C27 N21 0.0(4) . . . . ?
C27 N21 C28 C29 -141.1(2) . . . . ?
Fe1 N21 C28 C29 30.7(2) . . . . ?
N21 C28 C29 N22 -50.1(3) . . . . ?
C30 N22 C29 C28 171.8(2) . . . . ?
Fe1 N22 C29 C28 45.6(2) . . . . ?
C29 N22 C30 C31 52.6(3) . . . . ?
Fe1 N22 C30 C31 172.63(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.914
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.073

# Attachment '- fe3salpf6_200_823788_Tissot.cif'

data_fe3salpf6_200
_database_code_depnum_ccdc_archive 'CCDC 823788'
#TrackingRef '- fe3salpf6_200_823788_Tissot.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 F6 Fe N4 O4 P'
_chemical_formula_weight         643.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.3140(10)
_cell_length_b                   10.8755(8)
_cell_length_c                   14.0270(10)
_cell_angle_alpha                74.896(6)
_cell_angle_beta                 69.384(8)
_cell_angle_gamma                75.921(7)
_cell_volume                     1401.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    0.673
_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      200(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  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9674
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.1680
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5823
_reflns_number_gt                2627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'

_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0421P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5823
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_restrained_S_all      0.722
_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
P1 P 0.86627(11) -0.17889(9) 0.05535(8) 0.0331(3) Uani 1 1 d . . .
F1 F 0.9271(2) -0.32825(18) 0.0747(2) 0.0631(7) Uani 1 1 d . . .
F2 F 0.8055(2) -0.02943(19) 0.0398(2) 0.0651(7) Uani 1 1 d . . .
F3 F 0.7155(2) -0.20682(18) 0.13315(16) 0.0434(6) Uani 1 1 d . . .
F4 F 1.0163(2) -0.15059(18) -0.02156(17) 0.0478(6) Uani 1 1 d . . .
F5 F 0.8235(3) -0.1930(3) -0.03769(18) 0.0739(8) Uani 1 1 d . . .
F6 F 0.9086(2) -0.1660(2) 0.15027(18) 0.0603(7) Uani 1 1 d . . .
Fe1 Fe 0.61678(5) 0.23112(4) 0.26395(4) 0.02559(15) Uani 1 1 d . . .
O1 O 0.4299(2) 0.32462(19) 0.27485(18) 0.0306(6) Uani 1 1 d . . .
O2 O 0.2169(2) 0.5100(2) 0.2662(2) 0.0401(7) Uani 1 1 d . . .
N1 N 0.5236(3) 0.0655(2) 0.3341(2) 0.0269(7) Uani 1 1 d . . .
N2 N 0.8031(3) 0.0790(2) 0.2548(2) 0.0247(7) Uani 1 1 d . . .
H2 H 0.8281 0.0512 0.1924 0.030 Uiso 1 1 calc R . .
C1 C 0.3036(4) 0.2948(3) 0.3253(3) 0.0267(8) Uani 1 1 d . . .
C2 C 0.1855(4) 0.3932(3) 0.3244(3) 0.0306(9) Uani 1 1 d . . .
C3 C 0.0530(4) 0.3701(4) 0.3810(3) 0.0394(10) Uani 1 1 d . . .
H3 H -0.0250 0.4382 0.3829 0.047 Uiso 1 1 calc R . .
C4 C 0.0329(4) 0.2454(4) 0.4364(3) 0.0412(10) Uani 1 1 d . . .
H4 H -0.0595 0.2295 0.4757 0.049 Uiso 1 1 calc R . .
C5 C 0.1426(4) 0.1474(3) 0.4349(3) 0.0342(9) Uani 1 1 d . . .
H5 H 0.1265 0.0630 0.4715 0.041 Uiso 1 1 calc R . .
C6 C 0.2818(4) 0.1699(3) 0.3788(3) 0.0253(8) Uani 1 1 d . . .
C7 C 0.3926(4) 0.0623(3) 0.3791(3) 0.0275(8) Uani 1 1 d . . .
H7 H 0.3669 -0.0193 0.4161 0.033 Uiso 1 1 calc R . .
C8 C 0.6230(4) -0.0563(3) 0.3391(3) 0.0325(9) Uani 1 1 d . . .
H8A H 0.6405 -0.0945 0.2779 0.039 Uiso 1 1 calc R . .
H8B H 0.5836 -0.1187 0.4024 0.039 Uiso 1 1 calc R . .
C9 C 0.7571(4) -0.0290(3) 0.3408(3) 0.0304(8) Uani 1 1 d . . .
H9A H 0.7428 -0.0059 0.4080 0.036 Uiso 1 1 calc R . .
H9B H 0.8303 -0.1070 0.3332 0.036 Uiso 1 1 calc R . .
C10 C 0.9269(4) 0.1225(3) 0.2597(3) 0.0347(9) Uani 1 1 d . . .
H10A H 0.8996 0.1546 0.3251 0.042 Uiso 1 1 calc R . .
H10B H 0.9511 0.1959 0.2015 0.042 Uiso 1 1 calc R . .
C11 C 1.0568(4) 0.0192(4) 0.2546(3) 0.0441(10) Uani 1 1 d . . .
H11A H 1.1325 0.0556 0.2585 0.066 Uiso 1 1 calc R . .
H11B H 1.0868 -0.0114 0.1891 0.066 Uiso 1 1 calc R . .
H11C H 1.0350 -0.0531 0.3129 0.066 Uiso 1 1 calc R . .
C12 C 0.1001(4) 0.6121(3) 0.2616(4) 0.0602(13) Uani 1 1 d . . .
H12A H 0.1346 0.6909 0.2176 0.090 Uiso 1 1 calc R . .
H12B H 0.0468 0.6279 0.3317 0.090 Uiso 1 1 calc R . .
H12C H 0.0391 0.5872 0.2323 0.090 Uiso 1 1 calc R . .
O21 O 0.6359(2) 0.25721(18) 0.38854(17) 0.0271(6) Uani 1 1 d . . .
O22 O 0.6250(3) 0.2432(2) 0.58271(17) 0.0324(6) Uani 1 1 d . . .
N21 N 0.7081(3) 0.3938(2) 0.1848(2) 0.0259(7) Uani 1 1 d . . .
N22 N 0.6396(3) 0.2306(2) 0.0991(2) 0.0283(7) Uani 1 1 d . . .
H22 H 0.7274 0.1843 0.0701 0.034 Uiso 1 1 calc R . .
C21 C 0.6608(3) 0.3596(3) 0.4114(3) 0.0258(8) Uani 1 1 d . . .
C22 C 0.6514(3) 0.3572(3) 0.5149(3) 0.0239(8) Uani 1 1 d . . .
C23 C 0.6687(3) 0.4640(3) 0.5414(3) 0.0304(9) Uani 1 1 d . . .
H23 H 0.6594 0.4623 0.6115 0.036 Uiso 1 1 calc R . .
C24 C 0.6998(4) 0.5749(3) 0.4664(3) 0.0334(9) Uani 1 1 d . . .
H24 H 0.7106 0.6483 0.4859 0.040 Uiso 1 1 calc R . .
C25 C 0.7144(3) 0.5780(3) 0.3665(3) 0.0297(9) Uani 1 1 d . . .
H25 H 0.7371 0.6532 0.3158 0.036 Uiso 1 1 calc R . .
C26 C 0.6964(3) 0.4706(3) 0.3365(3) 0.0253(8) Uani 1 1 d . . .
C27 C 0.7191(3) 0.4792(3) 0.2289(3) 0.0281(8) Uani 1 1 d . . .
H27 H 0.7455 0.5573 0.1843 0.034 Uiso 1 1 calc R . .
C28 C 0.7406(4) 0.4219(3) 0.0717(3) 0.0346(9) Uani 1 1 d . . .
H28A H 0.8378 0.3809 0.0390 0.041 Uiso 1 1 calc R . .
H28B H 0.7322 0.5163 0.0452 0.041 Uiso 1 1 calc R . .
C29 C 0.6371(4) 0.3683(3) 0.0465(3) 0.0355(9) Uani 1 1 d . . .
H29A H 0.5415 0.4179 0.0707 0.043 Uiso 1 1 calc R . .
H29B H 0.6630 0.3754 -0.0295 0.043 Uiso 1 1 calc R . .
C30 C 0.5304(4) 0.1737(4) 0.0858(3) 0.0387(10) Uani 1 1 d . . .
H30A H 0.4367 0.2218 0.1178 0.046 Uiso 1 1 calc R . .
H30B H 0.5344 0.0831 0.1242 0.046 Uiso 1 1 calc R . .
C31 C 0.5449(5) 0.1752(4) -0.0255(3) 0.0539(12) Uani 1 1 d . . .
H31A H 0.4691 0.1370 -0.0273 0.081 Uiso 1 1 calc R . .
H31B H 0.6358 0.1250 -0.0573 0.081 Uiso 1 1 calc R . .
H31C H 0.5391 0.2645 -0.0641 0.081 Uiso 1 1 calc R . .
C32 C 0.6160(4) 0.2366(3) 0.6868(3) 0.0416(10) Uani 1 1 d . . .
H32A H 0.5975 0.1511 0.7275 0.062 Uiso 1 1 calc R . .
H32B H 0.5393 0.3030 0.7158 0.062 Uiso 1 1 calc R . .
H32C H 0.7048 0.2512 0.6891 0.062 Uiso 1 1 calc R . .

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
P1 0.0346(6) 0.0263(5) 0.0358(7) -0.0070(5) -0.0050(5) -0.0081(5)
F1 0.0471(14) 0.0265(11) 0.089(2) -0.0127(12) 0.0098(14) -0.0037(11)
F2 0.0494(15) 0.0275(12) 0.105(2) 0.0004(12) -0.0210(15) -0.0001(11)
F3 0.0325(12) 0.0405(12) 0.0464(14) -0.0076(10) 0.0019(11) -0.0086(10)
F4 0.0391(13) 0.0451(13) 0.0522(16) -0.0071(11) 0.0031(12) -0.0227(11)
F5 0.0668(18) 0.133(2) 0.0383(16) -0.0226(15) -0.0057(13) -0.0555(17)
F6 0.0475(15) 0.0885(18) 0.0508(17) -0.0257(14) -0.0161(13) -0.0072(14)
Fe1 0.0264(3) 0.0198(3) 0.0299(3) -0.0060(2) -0.0077(3) -0.0029(2)
O1 0.0283(14) 0.0236(12) 0.0358(16) -0.0065(11) -0.0064(13) -0.0013(11)
O2 0.0340(15) 0.0320(14) 0.0535(18) -0.0077(13) -0.0199(14) 0.0053(12)
N1 0.0280(18) 0.0207(15) 0.0296(19) -0.0076(13) -0.0053(15) -0.0022(13)
N2 0.0241(16) 0.0278(15) 0.0228(17) -0.0068(13) -0.0057(14) -0.0057(13)
C1 0.029(2) 0.0283(19) 0.025(2) -0.0119(16) -0.0086(18) -0.0005(17)
C2 0.030(2) 0.029(2) 0.035(2) -0.0080(18) -0.0146(19) 0.0010(18)
C3 0.028(2) 0.047(2) 0.044(3) -0.018(2) -0.014(2) 0.006(2)
C4 0.029(2) 0.056(3) 0.039(3) -0.009(2) -0.009(2) -0.009(2)
C5 0.032(2) 0.037(2) 0.035(2) -0.0061(18) -0.012(2) -0.0072(19)
C6 0.025(2) 0.0310(19) 0.019(2) -0.0081(16) -0.0048(17) -0.0033(16)
C7 0.033(2) 0.0223(18) 0.026(2) -0.0050(16) -0.0040(18) -0.0105(17)
C8 0.028(2) 0.0220(18) 0.042(2) -0.0071(17) -0.0040(19) -0.0044(16)
C9 0.029(2) 0.0284(18) 0.027(2) -0.0015(16) -0.0074(17) 0.0017(16)
C10 0.030(2) 0.038(2) 0.039(2) -0.0121(18) -0.0110(19) -0.0043(18)
C11 0.031(2) 0.053(2) 0.046(3) -0.010(2) -0.015(2) 0.002(2)
C12 0.046(3) 0.035(2) 0.092(4) -0.003(2) -0.030(3) 0.011(2)
O21 0.0302(14) 0.0211(12) 0.0295(15) -0.0068(11) -0.0041(12) -0.0089(11)
O22 0.0484(16) 0.0268(13) 0.0220(15) -0.0010(11) -0.0092(13) -0.0130(12)
N21 0.0239(16) 0.0231(15) 0.0263(18) -0.0043(13) -0.0037(14) -0.0025(13)
N22 0.0250(16) 0.0270(15) 0.0336(19) -0.0090(14) -0.0094(14) -0.0017(13)
C21 0.0218(19) 0.0186(17) 0.034(2) -0.0089(16) -0.0041(17) -0.0004(15)
C22 0.0195(19) 0.0217(18) 0.028(2) -0.0067(16) -0.0044(17) -0.0023(15)
C23 0.025(2) 0.033(2) 0.034(2) -0.0126(18) -0.0078(18) -0.0025(17)
C24 0.033(2) 0.026(2) 0.047(3) -0.0153(19) -0.012(2) -0.0061(17)
C25 0.025(2) 0.0208(18) 0.042(3) -0.0079(17) -0.0074(19) -0.0033(16)
C26 0.0199(18) 0.0198(17) 0.035(2) -0.0075(16) -0.0075(17) -0.0016(15)
C27 0.028(2) 0.0192(17) 0.033(2) -0.0015(16) -0.0067(18) -0.0039(16)
C28 0.044(2) 0.0238(18) 0.026(2) -0.0001(16) -0.0035(19) -0.0043(17)
C29 0.042(2) 0.032(2) 0.031(2) -0.0056(18) -0.016(2) 0.0017(19)
C30 0.035(2) 0.046(2) 0.043(3) -0.014(2) -0.016(2) -0.0102(19)
C31 0.063(3) 0.059(3) 0.055(3) -0.014(2) -0.036(3) -0.008(2)
C32 0.051(3) 0.041(2) 0.037(3) -0.0073(18) -0.015(2) -0.012(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
P1 F5 1.570(2) . ?
P1 F2 1.581(2) . ?
P1 F1 1.581(2) . ?
P1 F6 1.587(2) . ?
P1 F4 1.593(2) . ?
P1 F3 1.601(2) . ?
Fe1 O1 1.921(2) . ?
Fe1 O21 1.924(2) . ?
Fe1 N21 2.074(3) . ?
Fe1 N1 2.095(3) . ?
Fe1 N2 2.200(2) . ?
Fe1 N22 2.242(3) . ?
O1 C1 1.319(4) . ?
O2 C2 1.364(4) . ?
O2 C12 1.433(4) . ?
N1 C7 1.280(4) . ?
N1 C8 1.467(4) . ?
N2 C9 1.479(4) . ?
N2 C10 1.493(4) . ?
N2 H2 0.9300 . ?
C1 C6 1.399(5) . ?
C1 C2 1.413(4) . ?
C2 C3 1.363(5) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.351(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.423(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.493(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O21 C21 1.338(4) . ?
O22 C22 1.373(4) . ?
O22 C32 1.413(4) . ?
N21 C27 1.286(4) . ?
N21 C28 1.465(4) . ?
N22 C29 1.485(4) . ?
N22 C30 1.495(4) . ?
N22 H22 0.9300 . ?
C21 C26 1.407(5) . ?
C21 C22 1.414(5) . ?
C22 C23 1.375(4) . ?
C23 C24 1.398(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.347(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.510(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.511(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 P1 F2 91.41(15) . . ?
F5 P1 F1 90.44(15) . . ?
F2 P1 F1 178.07(15) . . ?
F5 P1 F6 179.32(15) . . ?
F2 P1 F6 89.04(13) . . ?
F1 P1 F6 89.11(14) . . ?
F5 P1 F4 90.41(13) . . ?
F2 P1 F4 90.56(12) . . ?
F1 P1 F4 89.96(12) . . ?
F6 P1 F4 90.10(13) . . ?
F5 P1 F3 89.93(13) . . ?
F2 P1 F3 89.27(12) . . ?
F1 P1 F3 90.21(11) . . ?
F6 P1 F3 89.56(13) . . ?
F4 P1 F3 179.63(13) . . ?
O1 Fe1 O21 99.50(9) . . ?
O1 Fe1 N21 92.90(10) . . ?
O21 Fe1 N21 88.20(10) . . ?
O1 Fe1 N1 86.48(10) . . ?
O21 Fe1 N1 95.76(10) . . ?
N21 Fe1 N1 176.04(12) . . ?
O1 Fe1 N2 164.10(9) . . ?
O21 Fe1 N2 87.97(9) . . ?
N21 Fe1 N2 101.40(10) . . ?
N1 Fe1 N2 78.77(10) . . ?
O1 Fe1 N22 87.11(10) . . ?
O21 Fe1 N22 165.17(9) . . ?
N21 Fe1 N22 78.16(10) . . ?
N1 Fe1 N22 97.90(10) . . ?
N2 Fe1 N22 89.05(10) . . ?
C1 O1 Fe1 133.5(2) . . ?
C2 O2 C12 116.4(3) . . ?
C7 N1 C8 118.3(3) . . ?
C7 N1 Fe1 126.6(2) . . ?
C8 N1 Fe1 114.8(2) . . ?
C9 N2 C10 112.4(3) . . ?
C9 N2 Fe1 105.59(19) . . ?
C10 N2 Fe1 113.53(18) . . ?
C9 N2 H2 108.4 . . ?
C10 N2 H2 108.4 . . ?
Fe1 N2 H2 108.4 . . ?
O1 C1 C6 122.7(3) . . ?
O1 C1 C2 118.5(3) . . ?
C6 C1 C2 118.8(3) . . ?
O2 C2 C3 124.5(3) . . ?
O2 C2 C1 114.5(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 123.4(3) . . ?
C1 C6 C5 119.1(3) . . ?
C7 C6 C5 117.5(3) . . ?
N1 C7 C6 125.8(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 108.4(3) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 109.5(3) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 114.8(3) . . ?
N2 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 O21 Fe1 131.6(2) . . ?
C22 O22 C32 116.8(2) . . ?
C27 N21 C28 118.6(3) . . ?
C27 N21 Fe1 124.3(2) . . ?
C28 N21 Fe1 116.4(2) . . ?
C29 N22 C30 111.9(3) . . ?
C29 N22 Fe1 104.55(19) . . ?
C30 N22 Fe1 114.9(2) . . ?
C29 N22 H22 108.4 . . ?
C30 N22 H22 108.4 . . ?
Fe1 N22 H22 108.4 . . ?
O21 C21 C26 122.7(3) . . ?
O21 C21 C22 119.2(3) . . ?
C26 C21 C22 118.1(3) . . ?
O22 C22 C23 124.6(3) . . ?
O22 C22 C21 115.1(3) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.9(3) . . ?
C21 C26 C27 122.6(3) . . ?
C25 C26 C27 117.4(3) . . ?
N21 C27 C26 127.8(3) . . ?
N21 C27 H27 116.1 . . ?
C26 C27 H27 116.1 . . ?
N21 C28 C29 107.6(3) . . ?
N21 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
N21 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N22 C29 C28 108.6(3) . . ?
N22 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
N22 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
N22 C30 C31 114.8(3) . . ?
N22 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
N22 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O22 C32 H32A 109.5 . . ?
O22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O21 Fe1 O1 C1 -83.0(3) . . . . ?
N21 Fe1 O1 C1 -171.7(3) . . . . ?
N1 Fe1 O1 C1 12.3(3) . . . . ?
N2 Fe1 O1 C1 34.1(5) . . . . ?
N22 Fe1 O1 C1 110.4(3) . . . . ?
O1 Fe1 N1 C7 -12.7(3) . . . . ?
O21 Fe1 N1 C7 86.5(3) . . . . ?
N21 Fe1 N1 C7 -93.8(16) . . . . ?
N2 Fe1 N1 C7 173.2(3) . . . . ?
N22 Fe1 N1 C7 -99.3(3) . . . . ?
O1 Fe1 N1 C8 173.3(2) . . . . ?
O21 Fe1 N1 C8 -87.5(2) . . . . ?
N21 Fe1 N1 C8 92.2(16) . . . . ?
N2 Fe1 N1 C8 -0.7(2) . . . . ?
N22 Fe1 N1 C8 86.7(2) . . . . ?
O1 Fe1 N2 C9 -48.0(5) . . . . ?
O21 Fe1 N2 C9 70.6(2) . . . . ?
N21 Fe1 N2 C9 158.3(2) . . . . ?
N1 Fe1 N2 C9 -25.7(2) . . . . ?
N22 Fe1 N2 C9 -123.9(2) . . . . ?
O1 Fe1 N2 C10 -171.5(3) . . . . ?
O21 Fe1 N2 C10 -52.9(2) . . . . ?
N21 Fe1 N2 C10 34.8(2) . . . . ?
N1 Fe1 N2 C10 -149.2(2) . . . . ?
N22 Fe1 N2 C10 112.5(2) . . . . ?
Fe1 O1 C1 C6 -6.9(5) . . . . ?
Fe1 O1 C1 C2 173.6(2) . . . . ?
C12 O2 C2 C3 -3.2(5) . . . . ?
C12 O2 C2 C1 178.9(3) . . . . ?
O1 C1 C2 O2 2.5(5) . . . . ?
C6 C1 C2 O2 -177.0(3) . . . . ?
O1 C1 C2 C3 -175.4(3) . . . . ?
C6 C1 C2 C3 5.1(5) . . . . ?
O2 C2 C3 C4 178.8(3) . . . . ?
C1 C2 C3 C4 -3.5(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
O1 C1 C6 C7 -3.6(5) . . . . ?
C2 C1 C6 C7 175.9(3) . . . . ?
O1 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 C5 -3.3(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C8 N1 C7 C6 -177.5(3) . . . . ?
Fe1 N1 C7 C6 8.7(5) . . . . ?
C1 C6 C7 N1 1.9(6) . . . . ?
C5 C6 C7 N1 -179.0(3) . . . . ?
C7 N1 C8 C9 -147.3(3) . . . . ?
Fe1 N1 C8 C9 27.2(3) . . . . ?
C10 N2 C9 C8 172.8(3) . . . . ?
Fe1 N2 C9 C8 48.6(3) . . . . ?
N1 C8 C9 N2 -50.7(3) . . . . ?
C9 N2 C10 C11 59.7(4) . . . . ?
Fe1 N2 C10 C11 179.5(2) . . . . ?
O1 Fe1 O21 C21 -76.7(3) . . . . ?
N21 Fe1 O21 C21 15.9(3) . . . . ?
N1 Fe1 O21 C21 -164.1(3) . . . . ?
N2 Fe1 O21 C21 117.4(3) . . . . ?
N22 Fe1 O21 C21 38.9(5) . . . . ?
O1 Fe1 N21 C27 82.4(3) . . . . ?
O21 Fe1 N21 C27 -17.0(3) . . . . ?
N1 Fe1 N21 C27 163.2(15) . . . . ?
N2 Fe1 N21 C27 -104.6(3) . . . . ?
N22 Fe1 N21 C27 168.8(3) . . . . ?
O1 Fe1 N21 C28 -87.5(2) . . . . ?
O21 Fe1 N21 C28 173.1(2) . . . . ?
N1 Fe1 N21 C28 -6.6(17) . . . . ?
N2 Fe1 N21 C28 85.5(2) . . . . ?
N22 Fe1 N21 C28 -1.0(2) . . . . ?
O1 Fe1 N22 C29 67.0(2) . . . . ?
O21 Fe1 N22 C29 -50.1(5) . . . . ?
N21 Fe1 N22 C29 -26.6(2) . . . . ?
N1 Fe1 N22 C29 153.0(2) . . . . ?
N2 Fe1 N22 C29 -128.4(2) . . . . ?
O1 Fe1 N22 C30 -56.0(2) . . . . ?
O21 Fe1 N22 C30 -173.1(3) . . . . ?
N21 Fe1 N22 C30 -149.6(2) . . . . ?
N1 Fe1 N22 C30 30.1(2) . . . . ?
N2 Fe1 N22 C30 108.6(2) . . . . ?
Fe1 O21 C21 C26 -8.3(5) . . . . ?
Fe1 O21 C21 C22 171.7(2) . . . . ?
C32 O22 C22 C23 -0.3(5) . . . . ?
C32 O22 C22 C21 179.5(3) . . . . ?
O21 C21 C22 O22 3.9(4) . . . . ?
C26 C21 C22 O22 -176.1(3) . . . . ?
O21 C21 C22 C23 -176.3(3) . . . . ?
C26 C21 C22 C23 3.7(5) . . . . ?
O22 C22 C23 C24 177.9(3) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
O21 C21 C26 C25 176.8(3) . . . . ?
C22 C21 C26 C25 -3.2(5) . . . . ?
O21 C21 C26 C27 -4.8(5) . . . . ?
C22 C21 C26 C27 175.1(3) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C24 C25 C26 C27 -177.6(3) . . . . ?
C28 N21 C27 C26 -178.2(3) . . . . ?
Fe1 N21 C27 C26 12.1(5) . . . . ?
C21 C26 C27 N21 1.9(5) . . . . ?
C25 C26 C27 N21 -179.7(3) . . . . ?
C27 N21 C28 C29 -142.1(3) . . . . ?
Fe1 N21 C28 C29 28.4(3) . . . . ?
C30 N22 C29 C28 174.8(3) . . . . ?
Fe1 N22 C29 C28 49.9(3) . . . . ?
N21 C28 C29 N22 -52.5(3) . . . . ?
C29 N22 C30 C31 60.2(4) . . . . ?
Fe1 N22 C30 C31 179.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.066

# Attachment '- fe3salpf6_300_823789_Tissot.cif'

data_fe3salpf6_300_ph2
_database_code_depnum_ccdc_archive 'CCDC 823789'
#TrackingRef '- fe3salpf6_300_823789_Tissot.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 F6 Fe N4 O4 P'
_chemical_formula_weight         643.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.4850(10)
_cell_length_b                   11.015(9)
_cell_length_c                   14.280(10)
_cell_angle_alpha                74.61(9)
_cell_angle_beta                 69.29(9)
_cell_angle_gamma                75.29(7)
_cell_volume                     1463.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
The sample used for this experiment is particularly poorly diffracting
at 300K : the refinement of the structure was especially delicate
because of the small number of data. This fact can explain the Alerts
level A in the checkcif procedure in particular
the Ratio Observed / Unique Reflections too Low.
;

_diffrn_ambient_temperature      300(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  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10607
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_av_sigmaI/netI    0.7287
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         33.74
_reflns_number_total             3589
_reflns_number_gt                802
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'

_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^ > 2\s(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^)+(0.0103P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3589
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3536
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_restrained_S_all      0.674
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.011

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
P1 P 0.8655(5) -0.1787(5) 0.0559(3) 0.0967(13) Uani 1 1 d . . .
F1 F 0.9241(6) -0.3277(6) 0.0764(6) 0.146(3) Uani 1 1 d . . .
F2 F 0.8047(6) -0.0315(6) 0.0469(6) 0.161(4) Uani 1 1 d . . .
F3 F 0.7153(6) -0.2060(5) 0.1327(5) 0.105(2) Uani 1 1 d . . .
F4 F 1.0166(6) -0.1543(5) -0.0195(5) 0.123(3) Uani 1 1 d . . .
F5 F 0.8243(6) -0.1876(9) -0.0354(5) 0.171(4) Uani 1 1 d . . .
F6 F 0.9046(6) -0.1740(6) 0.1545(5) 0.138(3) Uani 1 1 d . . .
Fe1 Fe 0.61832(17) 0.23118(18) 0.26642(15) 0.0760(7) Uani 1 1 d . . .
O1 O 0.4336(8) 0.3282(8) 0.2766(6) 0.078(3) Uani 1 1 d . . .
O2 O 0.2197(9) 0.5113(10) 0.2679(7) 0.098(4) Uani 1 1 d . . .
N1 N 0.5208(14) 0.0693(8) 0.3369(7) 0.067(3) Uani 1 1 d . . .
N2 N 0.8054(9) 0.0787(9) 0.2560(8) 0.066(3) Uani 1 1 d . . .
H2 H 0.8284 0.0512 0.1964 0.079 Uiso 1 1 calc R . .
C1 C 0.3096(18) 0.299(2) 0.3249(11) 0.078(6) Uani 1 1 d . . .
C2 C 0.196(2) 0.3994(18) 0.3244(13) 0.098(7) Uani 1 1 d . . .
C3 C 0.059(2) 0.370(2) 0.3780(15) 0.109(6) Uani 1 1 d . . .
H3 H -0.0177 0.4342 0.3760 0.131 Uiso 1 1 calc R . .
C4 C 0.0372(18) 0.245(3) 0.4338(11) 0.102(6) Uani 1 1 d . . .
H4 H -0.0522 0.2305 0.4708 0.122 Uiso 1 1 calc R . .
C5 C 0.148(2) 0.1469(13) 0.4331(9) 0.082(5) Uani 1 1 d . . .
H5 H 0.1360 0.0641 0.4673 0.098 Uiso 1 1 calc R . .
C6 C 0.283(2) 0.177(2) 0.3777(15) 0.076(5) Uani 1 1 d . . .
C7 C 0.3892(18) 0.0657(17) 0.3806(9) 0.088(5) Uani 1 1 d . . .
H7 H 0.3630 -0.0128 0.4152 0.105 Uiso 1 1 calc R . .
C8 C 0.6257(13) -0.0516(11) 0.3428(8) 0.084(4) Uani 1 1 d . . .
H8A H 0.5890 -0.1114 0.4046 0.101 Uiso 1 1 calc R . .
H8B H 0.6423 -0.0905 0.2851 0.101 Uiso 1 1 calc R . .
C9 C 0.7591(13) -0.0277(11) 0.3427(9) 0.081(4) Uani 1 1 d . . .
H9A H 0.8287 -0.1046 0.3357 0.097 Uiso 1 1 calc R . .
H9B H 0.7472 -0.0048 0.4068 0.097 Uiso 1 1 calc R . .
C10 C 0.9284(11) 0.1209(9) 0.2592(7) 0.070(4) Uani 1 1 d . . .
H10A H 0.9042 0.1505 0.3225 0.084 Uiso 1 1 calc R . .
H10B H 0.9504 0.1927 0.2035 0.084 Uiso 1 1 calc R . .
C11 C 1.0575(9) 0.0157(9) 0.2514(8) 0.113(5) Uani 1 1 d . . .
H11A H 1.1316 0.0486 0.2551 0.169 Uiso 1 1 calc R . .
H11B H 1.0846 -0.0117 0.1875 0.169 Uiso 1 1 calc R . .
H11C H 1.0370 -0.0556 0.3066 0.169 Uiso 1 1 calc R . .
C12 C 0.1049(10) 0.6127(10) 0.2623(9) 0.142(6) Uani 1 1 d . . .
H12A H 0.1384 0.6887 0.2195 0.213 Uiso 1 1 calc R . .
H12B H 0.0530 0.6290 0.3295 0.213 Uiso 1 1 calc R . .
H12C H 0.0464 0.5888 0.2341 0.213 Uiso 1 1 calc R . .
O21 O 0.6358(8) 0.2531(8) 0.3889(7) 0.089(4) Uani 1 1 d . . .
O22 O 0.6238(8) 0.2423(10) 0.5811(8) 0.085(3) Uani 1 1 d . . .
N21 N 0.7126(10) 0.3954(10) 0.1857(10) 0.072(4) Uani 1 1 d . . .
N22 N 0.6387(9) 0.2326(10) 0.1047(7) 0.075(3) Uani 1 1 d . . .
H22 H 0.7234 0.1870 0.0769 0.090 Uiso 1 1 calc R . .
C21 C 0.6619(12) 0.353(2) 0.4103(16) 0.072(7) Uani 1 1 d . . .
C22 C 0.6493(12) 0.3485(16) 0.5124(18) 0.069(6) Uani 1 1 d . . .
C23 C 0.6671(10) 0.453(2) 0.5411(11) 0.071(5) Uani 1 1 d . . .
H23 H 0.6581 0.4477 0.6091 0.085 Uiso 1 1 calc R . .
C24 C 0.6987(12) 0.5674(18) 0.4703(19) 0.090(6) Uani 1 1 d . . .
H24 H 0.7097 0.6361 0.4913 0.108 Uiso 1 1 calc R . .
C25 C 0.7126(10) 0.5735(14) 0.3685(15) 0.073(4) Uani 1 1 d . . .
H25 H 0.7307 0.6480 0.3208 0.087 Uiso 1 1 calc R . .
C26 C 0.6989(11) 0.464(2) 0.3370(13) 0.050(4) Uani 1 1 d . . .
C27 C 0.7193(11) 0.4758(14) 0.2303(12) 0.086(5) Uani 1 1 d . . .
H27 H 0.7403 0.5535 0.1890 0.104 Uiso 1 1 calc R . .
C28 C 0.7447(11) 0.4170(10) 0.0761(9) 0.086(4) Uani 1 1 d . . .
H28A H 0.8367 0.3713 0.0465 0.103 Uiso 1 1 calc R . .
H28B H 0.7425 0.5075 0.0473 0.103 Uiso 1 1 calc R . .
C29 C 0.6382(12) 0.3697(13) 0.0524(9) 0.099(5) Uani 1 1 d . . .
H29A H 0.5471 0.4203 0.0767 0.119 Uiso 1 1 calc R . .
H29B H 0.6612 0.3773 -0.0208 0.119 Uiso 1 1 calc R . .
C30 C 0.5323(13) 0.1778(11) 0.0900(9) 0.119(5) Uani 1 1 d . . .
H30A H 0.4412 0.2244 0.1204 0.143 Uiso 1 1 calc R . .
H30B H 0.5366 0.0894 0.1257 0.143 Uiso 1 1 calc R . .
C31 C 0.5512(9) 0.1831(10) -0.0249(8) 0.117(5) Uani 1 1 d . . .
H31A H 0.4793 0.1474 -0.0292 0.175 Uiso 1 1 calc R . .
H31B H 0.6399 0.1347 -0.0551 0.175 Uiso 1 1 calc R . .
H31C H 0.5458 0.2704 -0.0608 0.175 Uiso 1 1 calc R . .
C32 C 0.6141(9) 0.2317(9) 0.6874(9) 0.103(4) Uani 1 1 d . . .
H32A H 0.5962 0.1484 0.7252 0.155 Uiso 1 1 calc R . .
H32B H 0.5400 0.2958 0.7163 0.155 Uiso 1 1 calc R . .
H32C H 0.6998 0.2440 0.6907 0.155 Uiso 1 1 calc R . .

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
P1 0.085(4) 0.104(5) 0.096(4) -0.022(3) -0.017(3) -0.021(3)
F1 0.110(6) 0.063(6) 0.228(10) -0.035(6) -0.004(6) -0.016(5)
F2 0.115(5) 0.058(5) 0.283(11) -0.020(6) -0.051(6) 0.006(5)
F3 0.070(5) 0.132(6) 0.111(6) -0.038(5) -0.003(4) -0.037(4)
F4 0.078(5) 0.126(6) 0.150(7) -0.052(5) 0.011(5) -0.031(4)
F5 0.116(6) 0.346(12) 0.094(6) -0.061(7) -0.018(5) -0.114(7)
F6 0.116(6) 0.173(8) 0.146(7) -0.061(6) -0.064(6) 0.006(5)
Fe1 0.0695(14) 0.0825(19) 0.0845(17) -0.0232(15) -0.0303(12) -0.0110(14)
O1 0.057(6) 0.085(8) 0.106(8) -0.046(6) -0.028(6) -0.005(6)
O2 0.101(8) 0.049(8) 0.138(9) -0.025(7) -0.056(7) 0.031(7)
N1 0.076(8) 0.024(7) 0.111(9) 0.010(7) -0.033(8) -0.005(8)
N2 0.045(7) 0.066(8) 0.095(9) -0.030(7) -0.027(7) -0.001(6)
C1 0.13(2) 0.029(14) 0.088(14) -0.010(13) -0.068(14) 0.019(19)
C2 0.101(16) 0.049(17) 0.158(19) -0.012(14) -0.082(16) 0.013(19)
C3 0.113(18) 0.093(18) 0.141(17) -0.009(14) -0.085(15) -0.002(15)
C4 0.053(13) 0.155(18) 0.105(14) -0.025(15) -0.033(11) -0.017(16)
C5 0.042(10) 0.108(16) 0.097(11) -0.033(10) -0.017(11) -0.007(14)
C6 0.041(16) 0.083(19) 0.117(15) -0.063(14) -0.035(13) 0.026(13)
C7 0.065(11) 0.136(19) 0.080(11) -0.046(11) 0.017(10) -0.078(13)
C8 0.079(10) 0.082(13) 0.108(12) -0.021(9) -0.028(9) -0.039(10)
C9 0.076(10) 0.073(11) 0.084(11) -0.005(9) -0.017(9) -0.018(9)
C10 0.068(9) 0.078(10) 0.070(9) -0.026(7) -0.011(8) -0.028(9)
C11 0.054(8) 0.093(10) 0.225(17) -0.077(11) -0.072(10) 0.020(8)
C12 0.093(9) 0.049(9) 0.31(2) -0.021(10) -0.121(12) 0.003(8)
O21 0.096(7) 0.075(9) 0.112(9) -0.035(7) -0.043(6) -0.011(5)
O22 0.095(6) 0.079(9) 0.080(8) -0.004(7) -0.034(6) -0.016(6)
N21 0.081(8) 0.079(11) 0.041(9) -0.028(8) 0.005(7) -0.008(7)
N22 0.071(8) 0.036(8) 0.124(10) -0.038(7) -0.046(7) 0.027(7)
C21 0.038(8) 0.15(3) 0.039(11) -0.018(17) 0.014(8) 0.003(12)
C22 0.035(9) 0.053(15) 0.023(12) -0.011(14) 0.012(11) -0.011(9)
C23 0.065(9) 0.052(15) 0.090(13) 0.025(14) -0.024(8) -0.041(9)
C24 0.062(10) 0.098(19) 0.149(17) -0.080(17) -0.056(12) 0.009(10)
C25 0.055(9) 0.063(14) 0.106(17) -0.027(12) -0.019(9) -0.017(8)
C26 0.033(8) 0.067(14) 0.031(12) -0.003(12) 0.011(8) -0.009(8)
C27 0.046(9) 0.118(16) 0.051(14) -0.024(11) 0.006(9) 0.041(10)
C28 0.095(10) 0.098(11) 0.069(12) -0.036(9) -0.019(9) -0.014(8)
C29 0.125(12) 0.089(13) 0.136(13) -0.051(11) -0.085(10) -0.013(10)
C30 0.153(13) 0.100(12) 0.125(15) 0.011(10) -0.077(12) -0.044(10)
C31 0.121(11) 0.161(12) 0.106(12) -0.061(11) -0.053(9) -0.030(9)
C32 0.116(10) 0.107(11) 0.100(12) 0.004(9) -0.049(9) -0.043(8)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
P1 F5 1.544(7) . ?
P1 F2 1.573(7) . ?
P1 F1 1.586(6) . ?
P1 F3 1.618(6) . ?
P1 F4 1.611(7) . ?
P1 F6 1.617(7) . ?
Fe1 O21 1.904(9) . ?
Fe1 O1 1.936(8) . ?
Fe1 N1 2.118(10) . ?
Fe1 N21 2.138(11) . ?
Fe1 N2 2.223(7) . ?
Fe1 N22 2.239(9) . ?
O1 C1 1.313(15) . ?
O2 C2 1.310(15) . ?
O2 C12 1.429(9) . ?
N1 C7 1.304(10) . ?
N1 C8 1.501(10) . ?
N2 C10 1.496(9) . ?
N2 C9 1.496(10) . ?
N2 H2 0.9100 . ?
C1 C6 1.399(17) . ?
C1 C2 1.402(18) . ?
C2 C3 1.446(17) . ?
C3 C4 1.419(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.430(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.487(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.534(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O21 C21 1.333(15) . ?
O22 C22 1.329(13) . ?
O22 C32 1.461(11) . ?
N21 C27 1.249(14) . ?
N21 C28 1.446(12) . ?
N22 C29 1.497(10) . ?
N22 C30 1.492(11) . ?
N22 H22 0.9100 . ?
C21 C26 1.416(16) . ?
C21 C22 1.405(19) . ?
C22 C23 1.393(16) . ?
C23 C24 1.420(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.451(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.436(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.569(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 P1 F2 92.9(5) . . ?
F5 P1 F1 92.1(5) . . ?
F2 P1 F1 174.4(6) . . ?
F5 P1 F3 90.3(4) . . ?
F2 P1 F3 88.1(4) . . ?
F1 P1 F3 89.3(4) . . ?
F5 P1 F4 90.2(4) . . ?
F2 P1 F4 92.9(4) . . ?
F1 P1 F4 89.6(4) . . ?
F3 P1 F4 178.8(5) . . ?
F5 P1 F6 177.5(6) . . ?
F2 P1 F6 88.4(5) . . ?
F1 P1 F6 86.5(5) . . ?
F3 P1 F6 87.6(4) . . ?
F4 P1 F6 91.9(4) . . ?
O21 Fe1 O1 99.3(3) . . ?
O21 Fe1 N1 94.8(4) . . ?
O1 Fe1 N1 85.9(4) . . ?
O21 Fe1 N21 89.3(5) . . ?
O1 Fe1 N21 92.6(4) . . ?
N1 Fe1 N21 175.8(5) . . ?
O21 Fe1 N2 88.0(4) . . ?
O1 Fe1 N2 165.2(4) . . ?
N1 Fe1 N2 80.7(4) . . ?
N21 Fe1 N2 100.4(4) . . ?
O21 Fe1 N22 166.3(4) . . ?
O1 Fe1 N22 86.6(3) . . ?
N1 Fe1 N22 98.0(4) . . ?
N21 Fe1 N22 78.0(4) . . ?
N2 Fe1 N22 89.2(3) . . ?
C1 O1 Fe1 132.8(11) . . ?
C2 O2 C12 119.0(13) . . ?
C7 N1 C8 119.9(12) . . ?
C7 N1 Fe1 128.6(9) . . ?
C8 N1 Fe1 111.2(8) . . ?
C10 N2 C9 112.6(10) . . ?
C10 N2 Fe1 113.9(7) . . ?
C9 N2 Fe1 104.5(6) . . ?
C10 N2 H2 108.5 . . ?
C9 N2 H2 108.5 . . ?
Fe1 N2 H2 108.5 . . ?
O1 C1 C6 125.0(19) . . ?
O1 C1 C2 117(2) . . ?
C6 C1 C2 117.8(17) . . ?
O2 C2 C1 118(2) . . ?
O2 C2 C3 124(2) . . ?
C1 C2 C3 117.9(18) . . ?
C4 C3 C2 122.1(19) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.0(17) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 117.0(15) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C1 C6 C5 125.0(16) . . ?
C1 C6 C7 123.5(19) . . ?
C5 C6 C7 112(2) . . ?
N1 C7 C6 123.1(15) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C9 C8 N1 112.0(10) . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 N2 109.4(10) . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 113.8(8) . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 O21 Fe1 130.3(11) . . ?
C22 O22 C32 121.3(14) . . ?
C27 N21 C28 122.6(13) . . ?
C27 N21 Fe1 122.2(11) . . ?
C28 N21 Fe1 114.3(8) . . ?
C29 N22 C30 112.2(9) . . ?
C29 N22 Fe1 104.7(7) . . ?
C30 N22 Fe1 116.0(8) . . ?
C29 N22 H22 107.9 . . ?
C30 N22 H22 107.9 . . ?
Fe1 N22 H22 107.9 . . ?
O21 C21 C26 124.0(18) . . ?
O21 C21 C22 117(2) . . ?
C26 C21 C22 118.6(17) . . ?
O22 C22 C23 120(2) . . ?
O22 C22 C21 119.5(19) . . ?
C23 C22 C21 120.3(18) . . ?
C22 C23 C24 122.6(18) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.0(15) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C26 120.1(15) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C27 122.7(17) . . ?
C21 C26 C25 120.3(15) . . ?
C27 C26 C25 117(2) . . ?
N21 C27 C26 128.4(16) . . ?
N21 C27 H27 115.8 . . ?
C26 C27 H27 115.7 . . ?
N21 C28 C29 108.4(10) . . ?
N21 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
N21 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N22 C29 C28 107.8(10) . . ?
N22 C29 H29A 110.1 . . ?
C28 C29 H29A 110.1 . . ?
N22 C29 H29B 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.5 . . ?
N22 C30 C31 113.5(10) . . ?
N22 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N22 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O22 C32 H32A 109.5 . . ?
O22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O21 Fe1 O1 C1 -83.4(12) . . . . ?
N1 Fe1 O1 C1 10.8(12) . . . . ?
N21 Fe1 O1 C1 -173.1(12) . . . . ?
N2 Fe1 O1 C1 35(2) . . . . ?
N22 Fe1 O1 C1 109.1(13) . . . . ?
O21 Fe1 N1 C7 87.7(10) . . . . ?
O1 Fe1 N1 C7 -11.3(10) . . . . ?
N21 Fe1 N1 C7 -80(6) . . . . ?
N2 Fe1 N1 C7 174.8(11) . . . . ?
N22 Fe1 N1 C7 -97.3(10) . . . . ?
O21 Fe1 N1 C8 -85.9(7) . . . . ?
O1 Fe1 N1 C8 175.1(7) . . . . ?
N21 Fe1 N1 C8 107(6) . . . . ?
N2 Fe1 N1 C8 1.3(7) . . . . ?
N22 Fe1 N1 C8 89.2(7) . . . . ?
O21 Fe1 N2 C10 -54.6(7) . . . . ?
O1 Fe1 N2 C10 -174.6(12) . . . . ?
N1 Fe1 N2 C10 -149.7(7) . . . . ?
N21 Fe1 N2 C10 34.4(8) . . . . ?
N22 Fe1 N2 C10 112.0(8) . . . . ?
O21 Fe1 N2 C9 68.7(8) . . . . ?
O1 Fe1 N2 C9 -51.3(18) . . . . ?
N1 Fe1 N2 C9 -26.5(7) . . . . ?
N21 Fe1 N2 C9 157.6(8) . . . . ?
N22 Fe1 N2 C9 -124.7(7) . . . . ?
Fe1 O1 C1 C6 -6(2) . . . . ?
Fe1 O1 C1 C2 173.1(9) . . . . ?
C12 O2 C2 C1 177.0(11) . . . . ?
C12 O2 C2 C3 3(2) . . . . ?
O1 C1 C2 O2 7(2) . . . . ?
C6 C1 C2 O2 -174.2(12) . . . . ?
O1 C1 C2 C3 -179.4(13) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
O2 C2 C3 C4 176.3(15) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
O1 C1 C6 C5 177.8(12) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
O1 C1 C6 C7 -4(2) . . . . ?
C2 C1 C6 C7 177.2(11) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 C7 -178.3(11) . . . . ?
C8 N1 C7 C6 -179.7(11) . . . . ?
Fe1 N1 C7 C6 7.3(17) . . . . ?
C1 C6 C7 N1 2.4(19) . . . . ?
C5 C6 C7 N1 -178.9(11) . . . . ?
C7 N1 C8 C9 -148.8(11) . . . . ?
Fe1 N1 C8 C9 25.4(11) . . . . ?
N1 C8 C9 N2 -50.5(12) . . . . ?
C10 N2 C9 C8 172.0(8) . . . . ?
Fe1 N2 C9 C8 47.9(10) . . . . ?
C9 N2 C10 C11 61.5(11) . . . . ?
Fe1 N2 C10 C11 -179.7(7) . . . . ?
O1 Fe1 O21 C21 -77.3(11) . . . . ?
N1 Fe1 O21 C21 -163.8(11) . . . . ?
N21 Fe1 O21 C21 15.3(11) . . . . ?
N2 Fe1 O21 C21 115.7(11) . . . . ?
N22 Fe1 O21 C21 37(2) . . . . ?
O21 Fe1 N21 C27 -18.5(11) . . . . ?
O1 Fe1 N21 C27 80.8(11) . . . . ?
N1 Fe1 N21 C27 149(6) . . . . ?
N2 Fe1 N21 C27 -106.3(11) . . . . ?
N22 Fe1 N21 C27 166.8(11) . . . . ?
O21 Fe1 N21 C28 172.0(8) . . . . ?
O1 Fe1 N21 C28 -88.7(8) . . . . ?
N1 Fe1 N21 C28 -20(7) . . . . ?
N2 Fe1 N21 C28 84.2(8) . . . . ?
N22 Fe1 N21 C28 -2.8(7) . . . . ?
O21 Fe1 N22 C29 -48.9(17) . . . . ?
O1 Fe1 N22 C29 67.2(7) . . . . ?
N1 Fe1 N22 C29 152.5(7) . . . . ?
N21 Fe1 N22 C29 -26.2(7) . . . . ?
N2 Fe1 N22 C29 -127.0(7) . . . . ?
O21 Fe1 N22 C30 -173.2(12) . . . . ?
O1 Fe1 N22 C30 -57.1(8) . . . . ?
N1 Fe1 N22 C30 28.3(8) . . . . ?
N21 Fe1 N22 C30 -150.5(8) . . . . ?
N2 Fe1 N22 C30 108.7(8) . . . . ?
Fe1 O21 C21 C26 -7.9(18) . . . . ?
Fe1 O21 C21 C22 171.1(8) . . . . ?
C32 O22 C22 C23 -0.1(16) . . . . ?
C32 O22 C22 C21 178.1(10) . . . . ?
O21 C21 C22 O22 5.5(18) . . . . ?
C26 C21 C22 O22 -175.5(9) . . . . ?
O21 C21 C22 C23 -176.3(10) . . . . ?
C26 C21 C22 C23 2.8(18) . . . . ?
O22 C22 C23 C24 178.1(11) . . . . ?
C21 C22 C23 C24 -0.2(18) . . . . ?
C22 C23 C24 C25 -0.3(17) . . . . ?
C23 C24 C25 C26 -1.8(17) . . . . ?
O21 C21 C26 C27 -3.4(18) . . . . ?
C22 C21 C26 C27 177.6(11) . . . . ?
O21 C21 C26 C25 174.1(10) . . . . ?
C22 C21 C26 C25 -4.8(17) . . . . ?
C24 C25 C26 C21 4.4(16) . . . . ?
C24 C25 C26 C27 -177.9(10) . . . . ?
C28 N21 C27 C26 -175.8(9) . . . . ?
Fe1 N21 C27 C26 15.6(19) . . . . ?
C21 C26 C27 N21 -2(2) . . . . ?
C25 C26 C27 N21 -179.8(12) . . . . ?
C27 N21 C28 C29 -138.0(13) . . . . ?
Fe1 N21 C28 C29 31.4(11) . . . . ?
C30 N22 C29 C28 177.5(9) . . . . ?
Fe1 N22 C29 C28 50.9(10) . . . . ?
N21 C28 C29 N22 -55.6(11) . . . . ?
C29 N22 C30 C31 59.1(13) . . . . ?
Fe1 N22 C30 C31 179.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.306
_diffrn_reflns_theta_full        33.74
_diffrn_measured_fraction_theta_full 0.306
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.058