# 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

_publ_contact_author_name        'ProfD Hans-Friedrich Klein'
_publ_contact_author_address     
;
Department of Chemistry
TU Darmstadt
Petersenstrasse 18
Darmstadt
D-64287
GERMANY
;

_publ_contact_author_email       HFKLEIN@AC.CHEMIE.TU-DARMSTADT.DE

_publ_section_title              
;
Meridional Bicyclometalation with Iron: a Novel Way
of Forming Dianionic [C,N,C]-Ligands
;
loop_
_publ_author_name
'Hans-Friedrich Klein'
'Robert Beck'
'Sebnem Camadanli'
'Ulrich Florke'

data_1
_database_code_depnum_ccdc_archive 'CCDC 243313'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Fe N P3'
_chemical_formula_sum            'C26 H38 Fe N P3'
_chemical_formula_weight         513.33

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'
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                   9.6040(4)
_cell_length_b                   10.3792(5)
_cell_length_c                   14.1341(6)
_cell_angle_alpha                76.523(1)
_cell_angle_beta                 81.368(1)
_cell_angle_gamma                75.938(1)
_cell_volume                     1322.52(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6411
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_standards_number         6405
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            13779
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         28.29
_reflns_number_total             6537
_reflns_number_gt                5658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'

_refine_special_details          
;
Refinement of F2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F2^, conventional R-factors R are based
on F, with F set to zero for negative F2^. The threshold expression of
F2^ > 2sigma(F2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s2^(Fo2^)+(0.0509P)2^+0.1780P] where P=(Fo2^+2Fc2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6537
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25999(2) 0.262803(18) 0.248605(13) 0.02695(7) Uani 1 1 d . . .
P1 P 0.49462(4) 0.21632(4) 0.19957(3) 0.03864(10) Uani 1 1 d . . .
P2 P 0.29820(4) 0.30640(4) 0.38917(3) 0.03269(9) Uani 1 1 d . . .
P3 P 0.20011(5) 0.25099(4) 0.10421(3) 0.03699(10) Uani 1 1 d . . .
N1 N 0.05473(13) 0.28439(12) 0.29688(9) 0.0321(3) Uani 1 1 d . . .
C1 C 0.19810(17) 0.46716(14) 0.20560(11) 0.0345(3) Uani 1 1 d . . .
C2 C 0.2669(2) 0.57187(16) 0.15774(13) 0.0480(4) Uani 1 1 d . . .
H2A H 0.3645 0.5495 0.1366 0.058 Uiso 1 1 calc R . .
C3 C 0.1957(3) 0.71002(18) 0.13985(15) 0.0586(5) Uani 1 1 d . . .
H3A H 0.2481 0.7749 0.1078 0.070 Uiso 1 1 calc R . .
C4 C 0.0538(2) 0.75104(17) 0.16782(15) 0.0577(5) Uani 1 1 d . . .
H4A H 0.0097 0.8427 0.1551 0.069 Uiso 1 1 calc R . .
C5 C -0.0268(2) 0.65395(16) 0.21635(12) 0.0457(4) Uani 1 1 d . . .
C6 C 0.04655(17) 0.51479(15) 0.23356(11) 0.0360(3) Uani 1 1 d . . .
C7 C -0.1754(2) 0.6861(2) 0.24877(15) 0.0573(5) Uani 1 1 d . . .
H7A H -0.2246 0.7765 0.2384 0.069 Uiso 1 1 calc R . .
C8 C -0.2476(2) 0.5881(2) 0.29464(15) 0.0579(5) Uani 1 1 d . . .
H8A H -0.3457 0.6122 0.3140 0.069 Uiso 1 1 calc R . .
C9 C -0.17730(18) 0.4511(2) 0.31333(14) 0.0486(4) Uani 1 1 d . . .
H9A H -0.2274 0.3846 0.3456 0.058 Uiso 1 1 calc R . .
C10 C -0.03219(16) 0.41669(15) 0.28288(11) 0.0363(3) Uani 1 1 d . . .
C11 C 0.00779(17) 0.17559(17) 0.34040(12) 0.0408(3) Uani 1 1 d . . .
H11A H -0.0881 0.1786 0.3649 0.049 Uiso 1 1 calc R . .
C12 C 0.11331(18) 0.05200(16) 0.34785(12) 0.0396(3) Uani 1 1 d . . .
C13 C 0.0789(2) -0.07393(19) 0.39226(15) 0.0580(5) Uani 1 1 d . . .
H13A H -0.0157 -0.0783 0.4167 0.070 Uiso 1 1 calc R . .
C14 C 0.1844(3) -0.18986(19) 0.39945(18) 0.0663(6) Uani 1 1 d . . .
H14A H 0.1627 -0.2737 0.4285 0.080 Uiso 1 1 calc R . .
C15 C 0.3238(2) -0.17996(18) 0.36274(17) 0.0615(5) Uani 1 1 d . . .
H15A H 0.3965 -0.2582 0.3679 0.074 Uiso 1 1 calc R . .
C16 C 0.3578(2) -0.05637(16) 0.31841(14) 0.0487(4) Uani 1 1 d . . .
H16A H 0.4533 -0.0550 0.2947 0.058 Uiso 1 1 calc R . .
C17 C 0.25458(16) 0.06844(14) 0.30724(11) 0.0341(3) Uani 1 1 d . . .
C18 C 0.5881(2) 0.3501(2) 0.13273(18) 0.0670(6) Uani 1 1 d . . .
H18A H 0.6869 0.3103 0.1147 0.100 Uiso 1 1 calc R . .
H18B H 0.5845 0.4131 0.1736 0.100 Uiso 1 1 calc R . .
H18C H 0.5419 0.3971 0.0749 0.100 Uiso 1 1 calc R . .
C19 C 0.5638(2) 0.0971(2) 0.11630(16) 0.0644(6) Uani 1 1 d . . .
H19A H 0.5263 0.1357 0.0542 0.097 Uiso 1 1 calc R . .
H19B H 0.5339 0.0132 0.1438 0.097 Uiso 1 1 calc R . .
H19C H 0.6673 0.0803 0.1075 0.097 Uiso 1 1 calc R . .
C20 C 0.62494(19) 0.1348(2) 0.29045(15) 0.0560(5) Uani 1 1 d . . .
H20A H 0.7201 0.1141 0.2575 0.084 Uiso 1 1 calc R . .
H20B H 0.5998 0.0526 0.3283 0.084 Uiso 1 1 calc R . .
H20C H 0.6229 0.1953 0.3330 0.084 Uiso 1 1 calc R . .
C21 C 0.3621(2) 0.16509(19) 0.48779(14) 0.0575(5) Uani 1 1 d . . .
H21A H 0.3642 0.1991 0.5450 0.086 Uiso 1 1 calc R . .
H21B H 0.4575 0.1186 0.4679 0.086 Uiso 1 1 calc R . .
H21C H 0.2983 0.1033 0.5022 0.086 Uiso 1 1 calc R . .
C22 C 0.4158(2) 0.4224(2) 0.38666(16) 0.0578(5) Uani 1 1 d . . .
H22A H 0.3810 0.5079 0.3446 0.087 Uiso 1 1 calc R . .
H22B H 0.5122 0.3841 0.3624 0.087 Uiso 1 1 calc R . .
H22C H 0.4157 0.4359 0.4516 0.087 Uiso 1 1 calc R . .
C23 C 0.1399(2) 0.3899(2) 0.45826(13) 0.0536(5) Uani 1 1 d . . .
H23A H 0.0696 0.3344 0.4744 0.080 Uiso 1 1 calc R . .
H23B H 0.0992 0.4763 0.4195 0.080 Uiso 1 1 calc R . .
H23C H 0.1674 0.4031 0.5173 0.080 Uiso 1 1 calc R . .
C24 C 0.2209(3) 0.0845(2) 0.07416(17) 0.0671(6) Uani 1 1 d . . .
H24A H 0.1630 0.0322 0.1218 0.101 Uiso 1 1 calc R . .
H24B H 0.3203 0.0379 0.0744 0.101 Uiso 1 1 calc R . .
H24C H 0.1902 0.0962 0.0105 0.101 Uiso 1 1 calc R . .
C25 C 0.0098(2) 0.3152(3) 0.08470(15) 0.0636(6) Uani 1 1 d . . .
H25A H -0.0188 0.4082 0.0914 0.095 Uiso 1 1 calc R . .
H25B H -0.0473 0.2619 0.1322 0.095 Uiso 1 1 calc R . .
H25C H -0.0045 0.3093 0.0202 0.095 Uiso 1 1 calc R . .
C26 C 0.2797(2) 0.3463(2) -0.00772(13) 0.0619(5) Uani 1 1 d . . .
H26A H 0.2409 0.3345 -0.0631 0.093 Uiso 1 1 calc R . .
H26B H 0.3824 0.3135 -0.0135 0.093 Uiso 1 1 calc R . .
H26C H 0.2575 0.4408 -0.0053 0.093 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
Fe1 0.02555(11) 0.02492(10) 0.02988(11) -0.00561(7) -0.00062(8) -0.00582(7)
P1 0.0291(2) 0.0388(2) 0.0440(2) -0.00602(17) 0.00384(16) -0.00660(15)
P2 0.03170(19) 0.03221(18) 0.0345(2) -0.00818(14) -0.00579(15) -0.00476(14)
P3 0.0418(2) 0.0375(2) 0.0338(2) -0.01088(16) -0.00353(16) -0.00936(16)
N1 0.0269(6) 0.0341(6) 0.0362(6) -0.0106(5) -0.0015(5) -0.0064(5)
C1 0.0399(8) 0.0296(7) 0.0344(7) -0.0068(6) -0.0055(6) -0.0068(6)
C2 0.0540(10) 0.0343(8) 0.0533(10) -0.0046(7) -0.0007(8) -0.0118(7)
C3 0.0818(15) 0.0319(8) 0.0608(12) -0.0016(8) -0.0068(10) -0.0176(9)
C4 0.0791(14) 0.0297(8) 0.0602(11) -0.0074(8) -0.0179(10) 0.0009(8)
C5 0.0568(10) 0.0361(8) 0.0430(9) -0.0133(7) -0.0175(8) 0.0050(7)
C6 0.0404(8) 0.0327(7) 0.0357(8) -0.0113(6) -0.0125(6) 0.0002(6)
C7 0.0580(11) 0.0494(10) 0.0593(11) -0.0230(9) -0.0218(9) 0.0195(9)
C8 0.0367(9) 0.0691(13) 0.0664(12) -0.0306(10) -0.0127(8) 0.0121(9)
C9 0.0334(8) 0.0575(10) 0.0567(11) -0.0221(8) -0.0061(7) -0.0021(7)
C10 0.0321(7) 0.0401(8) 0.0387(8) -0.0148(6) -0.0075(6) -0.0024(6)
C11 0.0305(7) 0.0470(9) 0.0466(9) -0.0127(7) 0.0052(6) -0.0141(6)
C12 0.0430(9) 0.0360(7) 0.0413(8) -0.0078(6) 0.0032(7) -0.0156(6)
C13 0.0572(11) 0.0469(10) 0.0704(13) -0.0082(9) 0.0140(10) -0.0281(9)
C14 0.0762(14) 0.0339(9) 0.0839(15) -0.0026(9) 0.0099(12) -0.0228(9)
C15 0.0633(12) 0.0298(8) 0.0844(15) -0.0056(9) -0.0015(11) -0.0059(8)
C16 0.0438(9) 0.0314(8) 0.0667(12) -0.0069(7) 0.0009(8) -0.0069(7)
C17 0.0386(8) 0.0292(6) 0.0354(7) -0.0070(5) -0.0015(6) -0.0097(6)
C18 0.0423(10) 0.0631(12) 0.0836(15) 0.0060(11) 0.0110(10) -0.0193(9)
C19 0.0490(11) 0.0729(13) 0.0642(13) -0.0281(11) 0.0097(9) 0.0046(10)
C20 0.0348(9) 0.0586(11) 0.0691(12) -0.0108(9) -0.0085(8) -0.0002(8)
C21 0.0719(13) 0.0495(10) 0.0444(10) -0.0011(8) -0.0194(9) -0.0005(9)
C22 0.0589(12) 0.0587(11) 0.0685(13) -0.0204(10) -0.0136(10) -0.0251(9)
C23 0.0466(10) 0.0717(12) 0.0423(9) -0.0279(9) -0.0052(8) 0.0034(9)
C24 0.0932(17) 0.0532(11) 0.0668(13) -0.0314(10) -0.0129(12) -0.0172(11)
C25 0.0500(11) 0.0907(15) 0.0555(12) -0.0287(11) -0.0197(9) -0.0037(10)
C26 0.0754(14) 0.0742(13) 0.0355(9) -0.0022(9) -0.0031(9) -0.0250(11)

_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 N1 1.9634(12) . ?
Fe1 C17 2.0045(14) . ?
Fe1 C1 2.0290(14) . ?
Fe1 P1 2.2247(4) . ?
Fe1 P2 2.2373(4) . ?
Fe1 P3 2.2393(4) . ?
P1 C18 1.8353(19) . ?
P1 C20 1.8422(19) . ?
P1 C19 1.845(2) . ?
P2 C23 1.8238(17) . ?
P2 C21 1.8268(17) . ?
P2 C22 1.8313(18) . ?
P3 C25 1.8261(19) . ?
P3 C26 1.8276(19) . ?
P3 C24 1.8314(19) . ?
N1 C11 1.303(2) . ?
N1 C10 1.4098(18) . ?
C1 C2 1.395(2) . ?
C1 C6 1.445(2) . ?
C2 C3 1.412(2) . ?
C3 C4 1.353(3) . ?
C4 C5 1.408(3) . ?
C5 C7 1.415(3) . ?
C5 C6 1.426(2) . ?
C6 C10 1.407(2) . ?
C7 C8 1.356(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.380(2) . ?
C11 C12 1.422(2) . ?
C12 C13 1.406(2) . ?
C12 C17 1.426(2) . ?
C13 C14 1.366(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.383(2) . ?
C16 C17 1.419(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C17 80.47(6) . . ?
N1 Fe1 C1 81.21(6) . . ?
C17 Fe1 C1 161.68(6) . . ?
N1 Fe1 P1 174.31(4) . . ?
C17 Fe1 P1 93.84(5) . . ?
C1 Fe1 P1 104.48(5) . . ?
N1 Fe1 P2 87.88(4) . . ?
C17 Fe1 P2 93.67(4) . . ?
C1 Fe1 P2 85.39(4) . . ?
P1 Fe1 P2 92.608(17) . . ?
N1 Fe1 P3 87.92(4) . . ?
C17 Fe1 P3 93.20(4) . . ?
C1 Fe1 P3 86.38(4) . . ?
P1 Fe1 P3 92.336(17) . . ?
P2 Fe1 P3 171.245(16) . . ?
C18 P1 C20 97.29(10) . . ?
C18 P1 C19 97.08(11) . . ?
C20 P1 C19 96.38(10) . . ?
C18 P1 Fe1 121.49(7) . . ?
C20 P1 Fe1 119.61(7) . . ?
C19 P1 Fe1 119.49(7) . . ?
C23 P2 C21 97.82(9) . . ?
C23 P2 C22 98.17(10) . . ?
C21 P2 C22 102.23(10) . . ?
C23 P2 Fe1 116.01(6) . . ?
C21 P2 Fe1 119.22(7) . . ?
C22 P2 Fe1 119.35(7) . . ?
C25 P3 C26 99.03(11) . . ?
C25 P3 C24 97.67(11) . . ?
C26 P3 C24 102.32(11) . . ?
C25 P3 Fe1 115.62(7) . . ?
C26 P3 Fe1 119.00(7) . . ?
C24 P3 Fe1 119.33(8) . . ?
C11 N1 C10 124.19(13) . . ?
C11 N1 Fe1 117.88(10) . . ?
C10 N1 Fe1 117.92(10) . . ?
C2 C1 C6 112.99(14) . . ?
C2 C1 Fe1 135.48(12) . . ?
C6 C1 Fe1 111.51(11) . . ?
C1 C2 C3 123.30(18) . . ?
C4 C3 C2 122.08(18) . . ?
C3 C4 C5 119.55(16) . . ?
C4 C5 C7 124.00(16) . . ?
C4 C5 C6 117.69(16) . . ?
C7 C5 C6 118.31(17) . . ?
C10 C6 C5 118.34(15) . . ?
C10 C6 C1 117.27(13) . . ?
C5 C6 C1 124.38(15) . . ?
C8 C7 C5 121.38(16) . . ?
C7 C8 C9 121.19(17) . . ?
C10 C9 C8 118.72(18) . . ?
C9 C10 C6 122.04(15) . . ?
C9 C10 N1 125.88(16) . . ?
C6 C10 N1 112.07(13) . . ?
N1 C11 C12 115.37(14) . . ?
C13 C12 C11 122.00(16) . . ?
C13 C12 C17 123.98(16) . . ?
C11 C12 C17 114.02(13) . . ?
C14 C13 C12 119.98(18) . . ?
C13 C14 C15 118.62(17) . . ?
C14 C15 C16 121.55(18) . . ?
C15 C16 C17 123.36(17) . . ?
C16 C17 C12 112.50(14) . . ?
C16 C17 Fe1 135.26(12) . . ?
C12 C17 Fe1 112.24(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
N1 Fe1 P1 C18 177.8(4) . . . . ?
C17 Fe1 P1 C18 178.77(11) . . . . ?
C1 Fe1 P1 C18 -1.46(11) . . . . ?
P2 Fe1 P1 C18 -87.37(10) . . . . ?
P3 Fe1 P1 C18 85.40(10) . . . . ?
N1 Fe1 P1 C20 -60.9(4) . . . . ?
C17 Fe1 P1 C20 -59.96(9) . . . . ?
C1 Fe1 P1 C20 119.81(9) . . . . ?
P2 Fe1 P1 C20 33.90(8) . . . . ?
P3 Fe1 P1 C20 -153.33(8) . . . . ?
N1 Fe1 P1 C19 57.0(4) . . . . ?
C17 Fe1 P1 C19 57.95(10) . . . . ?
C1 Fe1 P1 C19 -122.28(10) . . . . ?
P2 Fe1 P1 C19 151.81(9) . . . . ?
P3 Fe1 P1 C19 -35.42(9) . . . . ?
N1 Fe1 P2 C23 -18.68(9) . . . . ?
C17 Fe1 P2 C23 -98.98(9) . . . . ?
C1 Fe1 P2 C23 62.68(9) . . . . ?
P1 Fe1 P2 C23 167.00(8) . . . . ?
P3 Fe1 P2 C23 42.68(14) . . . . ?
N1 Fe1 P2 C21 97.83(9) . . . . ?
C17 Fe1 P2 C21 17.52(10) . . . . ?
C1 Fe1 P2 C21 179.18(10) . . . . ?
P1 Fe1 P2 C21 -76.49(8) . . . . ?
P3 Fe1 P2 C21 159.19(13) . . . . ?
N1 Fe1 P2 C22 -135.79(9) . . . . ?
C17 Fe1 P2 C22 143.90(9) . . . . ?
C1 Fe1 P2 C22 -54.44(9) . . . . ?
P1 Fe1 P2 C22 49.88(8) . . . . ?
P3 Fe1 P2 C22 -74.44(14) . . . . ?
N1 Fe1 P3 C25 17.86(10) . . . . ?
C17 Fe1 P3 C25 98.19(10) . . . . ?
C1 Fe1 P3 C25 -63.47(10) . . . . ?
P1 Fe1 P3 C25 -167.83(9) . . . . ?
P2 Fe1 P3 C25 -43.49(15) . . . . ?
N1 Fe1 P3 C26 135.55(10) . . . . ?
C17 Fe1 P3 C26 -144.11(10) . . . . ?
C1 Fe1 P3 C26 54.23(10) . . . . ?
P1 Fe1 P3 C26 -50.14(9) . . . . ?
P2 Fe1 P3 C26 74.20(14) . . . . ?
N1 Fe1 P3 C24 -98.19(10) . . . . ?
C17 Fe1 P3 C24 -17.86(10) . . . . ?
C1 Fe1 P3 C24 -179.51(10) . . . . ?
P1 Fe1 P3 C24 76.12(10) . . . . ?
P2 Fe1 P3 C24 -159.54(13) . . . . ?
C17 Fe1 N1 C11 -0.68(12) . . . . ?
C1 Fe1 N1 C11 179.58(13) . . . . ?
P1 Fe1 N1 C11 0.3(5) . . . . ?
P2 Fe1 N1 C11 -94.76(12) . . . . ?
P3 Fe1 N1 C11 92.92(12) . . . . ?
C17 Fe1 N1 C10 178.87(11) . . . . ?
C1 Fe1 N1 C10 -0.87(11) . . . . ?
P1 Fe1 N1 C10 180(20) . . . . ?
P2 Fe1 N1 C10 84.79(10) . . . . ?
P3 Fe1 N1 C10 -87.53(10) . . . . ?
N1 Fe1 C1 C2 179.28(18) . . . . ?
C17 Fe1 C1 C2 178.48(18) . . . . ?
P1 Fe1 C1 C2 -0.79(18) . . . . ?
P2 Fe1 C1 C2 90.72(17) . . . . ?
P3 Fe1 C1 C2 -92.27(17) . . . . ?
N1 Fe1 C1 C6 0.89(10) . . . . ?
C17 Fe1 C1 C6 0.1(3) . . . . ?
P1 Fe1 C1 C6 -179.18(9) . . . . ?
P2 Fe1 C1 C6 -87.67(10) . . . . ?
P3 Fe1 C1 C6 89.34(10) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
Fe1 C1 C2 C3 -177.57(14) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C7 179.86(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C10 179.36(15) . . . . ?
C7 C5 C6 C10 -0.7(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C7 C5 C6 C1 -179.28(15) . . . . ?
C2 C1 C6 C10 -179.62(14) . . . . ?
Fe1 C1 C6 C10 -0.85(17) . . . . ?
C2 C1 C6 C5 -1.1(2) . . . . ?
Fe1 C1 C6 C5 177.72(12) . . . . ?
C4 C5 C7 C8 179.57(18) . . . . ?
C6 C5 C7 C8 -0.3(3) . . . . ?
C5 C7 C8 C9 1.2(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C6 -0.2(3) . . . . ?
C8 C9 C10 N1 179.19(16) . . . . ?
C5 C6 C10 C9 1.0(2) . . . . ?
C1 C6 C10 C9 179.66(15) . . . . ?
C5 C6 C10 N1 -178.48(13) . . . . ?
C1 C6 C10 N1 0.18(19) . . . . ?
C11 N1 C10 C9 0.7(2) . . . . ?
Fe1 N1 C10 C9 -178.83(13) . . . . ?
C11 N1 C10 C6 -179.85(14) . . . . ?
Fe1 N1 C10 C6 0.63(16) . . . . ?
C10 N1 C11 C12 -179.42(14) . . . . ?
Fe1 N1 C11 C12 0.10(19) . . . . ?
N1 C11 C12 C13 -179.54(17) . . . . ?
N1 C11 C12 C17 0.9(2) . . . . ?
C11 C12 C13 C14 -178.8(2) . . . . ?
C17 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C12 0.8(3) . . . . ?
C15 C16 C17 Fe1 -179.62(16) . . . . ?
C13 C12 C17 C16 -1.3(2) . . . . ?
C11 C12 C17 C16 178.32(15) . . . . ?
C13 C12 C17 Fe1 179.05(15) . . . . ?
C11 C12 C17 Fe1 -1.36(18) . . . . ?
N1 Fe1 C17 C16 -178.50(18) . . . . ?
C1 Fe1 C17 C16 -177.69(18) . . . . ?
P1 Fe1 C17 C16 1.60(18) . . . . ?
P2 Fe1 C17 C16 -91.27(17) . . . . ?
P3 Fe1 C17 C16 94.16(17) . . . . ?
N1 Fe1 C17 C12 1.08(11) . . . . ?
C1 Fe1 C17 C12 1.9(3) . . . . ?
P1 Fe1 C17 C12 -178.82(11) . . . . ?
P2 Fe1 C17 C12 88.31(11) . . . . ?
P3 Fe1 C17 C12 -86.26(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.052

data_2
_database_code_depnum_ccdc_archive 'CCDC 243315'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Fe N P3'
_chemical_formula_sum            'C26 H38 Fe N P3'
_chemical_formula_weight         513.33

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.1229(17)
_cell_length_b                   17.561(2)
_cell_length_c                   19.738(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5241.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9644
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_standards_number         9633
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            53823
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.27
_reflns_number_total             6488
_reflns_number_gt                4882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'

_refine_special_details          
;
Refinement of F2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F2^, conventional R-factors R are based
on F, with F set to zero for negative F2^. The threshold expression of
F2^ > 2sigma(F2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s2^(Fo2^)+(0.0545P)2^] where P=(Fo2^+2Fc2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6488
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.109381(15) 0.162635(13) 0.644789(11) 0.02853(8) Uani 1 1 d . . .
P1 P -0.01547(3) 0.23752(3) 0.63050(2) 0.03822(12) Uani 1 1 d . . .
P2 P 0.20021(3) 0.26252(3) 0.64079(2) 0.03630(12) Uani 1 1 d . . .
P3 P 0.03347(3) 0.05446(3) 0.63496(2) 0.03588(11) Uani 1 1 d . . .
N1 N 0.10290(9) 0.15980(8) 0.74841(7) 0.0344(3) Uani 1 1 d . . .
C1 C 0.04517(13) 0.19262(11) 0.79160(9) 0.0440(4) Uani 1 1 d . . .
H1A H 0.0032 0.2254 0.7733 0.053 Uiso 1 1 calc R . .
C2 C 0.04363(14) 0.18146(13) 0.86001(9) 0.0526(5) Uani 1 1 d . . .
H2A H 0.0016 0.2057 0.8868 0.063 Uiso 1 1 calc R . .
C3 C 0.10581(14) 0.13333(13) 0.88892(10) 0.0536(5) Uani 1 1 d . . .
H3A H 0.1059 0.1239 0.9353 0.064 Uiso 1 1 calc R . .
C4 C 0.16674(13) 0.10028(12) 0.84749(9) 0.0470(5) Uani 1 1 d . . .
H4A H 0.2098 0.0687 0.8660 0.056 Uiso 1 1 calc R . .
C5 C 0.16549(11) 0.11307(10) 0.77758(8) 0.0363(4) Uani 1 1 d . . .
C6 C 0.22534(12) 0.08076(10) 0.73050(9) 0.0388(4) Uani 1 1 d . . .
H6A H 0.2716 0.0491 0.7436 0.047 Uiso 1 1 calc R . .
C7 C 0.21005(11) 0.09952(9) 0.66501(8) 0.0320(3) Uani 1 1 d . . .
C8 C 0.26463(11) 0.07526(9) 0.60760(9) 0.0343(4) Uani 1 1 d . . .
C9 C 0.34389(12) 0.03670(10) 0.60954(10) 0.0428(4) Uani 1 1 d . . .
H9A H 0.3678 0.0214 0.6508 0.051 Uiso 1 1 calc R . .
C10 C 0.38824(12) 0.02080(11) 0.54881(11) 0.0487(5) Uani 1 1 d . . .
H10A H 0.4423 -0.0044 0.5501 0.058 Uiso 1 1 calc R . .
C11 C 0.35360(13) 0.04164(10) 0.48797(10) 0.0468(5) Uani 1 1 d . . .
H11A H 0.3839 0.0294 0.4484 0.056 Uiso 1 1 calc R . .
C12 C 0.27263(12) 0.08145(10) 0.48352(9) 0.0377(4) Uani 1 1 d . . .
C13 C 0.23464(12) 0.10681(11) 0.42239(9) 0.0446(4) Uani 1 1 d . . .
H13A H 0.2615 0.0956 0.3812 0.053 Uiso 1 1 calc R . .
C14 C 0.15889(13) 0.14753(11) 0.42417(9) 0.0462(5) Uani 1 1 d . . .
H14A H 0.1340 0.1640 0.3837 0.055 Uiso 1 1 calc R . .
C15 C 0.11624(12) 0.16580(10) 0.48593(9) 0.0418(4) Uani 1 1 d . . .
H15A H 0.0643 0.1940 0.4843 0.050 Uiso 1 1 calc R . .
C16 C 0.14816(11) 0.14363(9) 0.54880(8) 0.0325(4) Uani 1 1 d . . .
C17 C 0.22826(11) 0.09952(9) 0.54514(8) 0.0329(4) Uani 1 1 d . . .
C21 C -0.01806(17) 0.33531(12) 0.66561(13) 0.0636(6) Uani 1 1 d . . .
H21A H 0.0282 0.3651 0.6453 0.095 Uiso 1 1 calc R . .
H21B H -0.0094 0.3333 0.7138 0.095 Uiso 1 1 calc R . .
H21C H -0.0743 0.3583 0.6559 0.095 Uiso 1 1 calc R . .
C22 C -0.12077(13) 0.20597(14) 0.66843(11) 0.0583(6) Uani 1 1 d . . .
H22A H -0.1632 0.2466 0.6661 0.087 Uiso 1 1 calc R . .
H22B H -0.1112 0.1923 0.7149 0.087 Uiso 1 1 calc R . .
H22C H -0.1428 0.1626 0.6440 0.087 Uiso 1 1 calc R . .
C23 C -0.05975(16) 0.26125(13) 0.54665(10) 0.0620(6) Uani 1 1 d . . .
H23A H -0.1138 0.2893 0.5517 0.093 Uiso 1 1 calc R . .
H23B H -0.0711 0.2152 0.5219 0.093 Uiso 1 1 calc R . .
H23C H -0.0175 0.2916 0.5224 0.093 Uiso 1 1 calc R . .
C31 C 0.20419(15) 0.32491(12) 0.71540(11) 0.0588(6) Uani 1 1 d . . .
H31A H 0.2171 0.2951 0.7549 0.088 Uiso 1 1 calc R . .
H31B H 0.1481 0.3497 0.7210 0.088 Uiso 1 1 calc R . .
H31C H 0.2495 0.3626 0.7093 0.088 Uiso 1 1 calc R . .
C32 C 0.18848(16) 0.33039(11) 0.57095(11) 0.0580(6) Uani 1 1 d . . .
H32A H 0.2289 0.3719 0.5774 0.087 Uiso 1 1 calc R . .
H32B H 0.1290 0.3495 0.5699 0.087 Uiso 1 1 calc R . .
H32C H 0.2014 0.3053 0.5289 0.087 Uiso 1 1 calc R . .
C33 C 0.31859(13) 0.24486(12) 0.63183(11) 0.0512(5) Uani 1 1 d . . .
H33A H 0.3298 0.2204 0.5892 0.077 Uiso 1 1 calc R . .
H33B H 0.3383 0.2125 0.6680 0.077 Uiso 1 1 calc R . .
H33C H 0.3500 0.2924 0.6336 0.077 Uiso 1 1 calc R . .
C41 C -0.02318(15) 0.01981(13) 0.71112(11) 0.0634(6) Uani 1 1 d . . .
H41A H -0.0613 0.0590 0.7284 0.095 Uiso 1 1 calc R . .
H41B H 0.0198 0.0066 0.7449 0.095 Uiso 1 1 calc R . .
H41C H -0.0577 -0.0243 0.6999 0.095 Uiso 1 1 calc R . .
C42 C -0.05387(13) 0.04866(12) 0.57147(11) 0.0535(5) Uani 1 1 d . . .
H42A H -0.0731 -0.0032 0.5672 0.080 Uiso 1 1 calc R . .
H42B H -0.0317 0.0662 0.5287 0.080 Uiso 1 1 calc R . .
H42C H -0.1028 0.0799 0.5851 0.080 Uiso 1 1 calc R . .
C43 C 0.09392(13) -0.03275(10) 0.61339(12) 0.0516(5) Uani 1 1 d . . .
H43A H 0.0530 -0.0743 0.6094 0.077 Uiso 1 1 calc R . .
H43B H 0.1361 -0.0438 0.6484 0.077 Uiso 1 1 calc R . .
H43C H 0.1242 -0.0258 0.5711 0.077 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
Fe1 0.02832(14) 0.03102(13) 0.02625(12) 0.00030(9) -0.00044(9) 0.00359(9)
P1 0.0368(3) 0.0425(3) 0.0353(2) -0.00060(19) -0.00149(19) 0.0116(2)
P2 0.0381(3) 0.0337(2) 0.0371(2) 0.00021(18) -0.00292(18) -0.00109(19)
P3 0.0348(3) 0.0357(2) 0.0371(2) 0.00005(18) 0.00095(18) -0.00145(19)
N1 0.0353(8) 0.0393(8) 0.0284(7) -0.0009(6) -0.0018(5) 0.0010(6)
C1 0.0429(11) 0.0557(12) 0.0335(9) -0.0050(8) -0.0015(8) 0.0103(9)
C2 0.0497(13) 0.0747(15) 0.0334(9) -0.0105(9) 0.0009(8) 0.0084(11)
C3 0.0615(14) 0.0714(14) 0.0280(9) 0.0005(9) -0.0036(9) -0.0015(11)
C4 0.0471(12) 0.0578(12) 0.0361(9) 0.0081(8) -0.0069(8) 0.0017(10)
C5 0.0346(10) 0.0407(9) 0.0335(8) 0.0033(7) -0.0047(7) -0.0012(8)
C6 0.0328(10) 0.0432(10) 0.0404(9) 0.0051(8) -0.0043(7) 0.0086(8)
C7 0.0271(9) 0.0317(8) 0.0373(8) 0.0017(7) -0.0009(7) 0.0020(7)
C8 0.0312(9) 0.0319(8) 0.0398(9) -0.0008(7) 0.0029(7) 0.0017(7)
C9 0.0359(11) 0.0400(10) 0.0524(11) 0.0009(8) 0.0027(8) 0.0060(8)
C10 0.0345(11) 0.0432(11) 0.0684(13) -0.0006(9) 0.0114(9) 0.0064(8)
C11 0.0429(11) 0.0425(10) 0.0552(12) -0.0079(9) 0.0193(9) 0.0000(9)
C12 0.0380(10) 0.0341(9) 0.0410(9) -0.0046(7) 0.0090(7) -0.0063(7)
C13 0.0498(12) 0.0496(11) 0.0344(9) -0.0046(8) 0.0134(8) -0.0058(9)
C14 0.0547(13) 0.0540(12) 0.0299(9) 0.0024(8) 0.0005(8) -0.0017(9)
C15 0.0437(11) 0.0474(11) 0.0343(9) 0.0005(8) 0.0021(7) 0.0066(8)
C16 0.0336(9) 0.0326(8) 0.0312(8) -0.0011(6) 0.0024(7) 0.0000(7)
C17 0.0316(9) 0.0309(8) 0.0362(8) -0.0014(7) 0.0054(7) -0.0024(7)
C21 0.0675(16) 0.0474(12) 0.0760(16) -0.0116(11) -0.0042(12) 0.0205(11)
C22 0.0409(12) 0.0756(16) 0.0584(13) -0.0048(12) 0.0078(10) 0.0106(11)
C23 0.0624(14) 0.0790(16) 0.0446(11) 0.0056(10) -0.0083(10) 0.0337(12)
C31 0.0622(15) 0.0563(13) 0.0578(13) -0.0175(10) -0.0061(11) -0.0072(11)
C32 0.0720(16) 0.0426(11) 0.0593(13) 0.0147(10) -0.0094(11) -0.0077(10)
C33 0.0374(11) 0.0506(12) 0.0655(13) -0.0002(9) 0.0011(9) -0.0093(9)
C41 0.0698(16) 0.0621(14) 0.0582(13) 0.0091(11) 0.0147(11) -0.0196(12)
C42 0.0439(12) 0.0548(13) 0.0618(13) -0.0099(10) -0.0127(9) -0.0031(10)
C43 0.0505(13) 0.0346(10) 0.0697(14) -0.0069(9) -0.0068(10) 0.0007(8)

_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 C7 1.9249(16) . ?
Fe1 C16 2.0113(16) . ?
Fe1 N1 2.0482(14) . ?
Fe1 P3 2.2280(6) . ?
Fe1 P2 2.2293(6) . ?
Fe1 P1 2.3182(5) . ?
P1 C23 1.833(2) . ?
P1 C22 1.845(2) . ?
P1 C21 1.852(2) . ?
P2 C33 1.825(2) . ?
P2 C32 1.8309(19) . ?
P2 C31 1.836(2) . ?
P3 C42 1.8236(19) . ?
P3 C43 1.8336(19) . ?
P3 C41 1.834(2) . ?
N1 C1 1.349(2) . ?
N1 C5 1.379(2) . ?
C1 C2 1.365(2) . ?
C2 C3 1.387(3) . ?
C3 C4 1.362(3) . ?
C4 C5 1.398(2) . ?
C5 C6 1.416(2) . ?
C6 C7 1.354(2) . ?
C7 C8 1.465(2) . ?
C8 C9 1.377(2) . ?
C8 C17 1.416(2) . ?
C9 C10 1.402(3) . ?
C10 C11 1.360(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.409(3) . ?
C12 C17 1.425(2) . ?
C13 C14 1.351(3) . ?
C14 C15 1.416(2) . ?
C15 C16 1.387(2) . ?
C16 C17 1.440(2) . ?

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
C7 Fe1 C16 82.48(7) . . ?
C7 Fe1 N1 79.44(6) . . ?
C16 Fe1 N1 161.91(6) . . ?
C7 Fe1 P3 86.25(5) . . ?
C16 Fe1 P3 85.80(5) . . ?
N1 Fe1 P3 92.39(4) . . ?
C7 Fe1 P2 88.46(5) . . ?
C16 Fe1 P2 85.27(5) . . ?
N1 Fe1 P2 94.81(4) . . ?
P3 Fe1 P2 170.14(2) . . ?
C7 Fe1 P1 174.88(5) . . ?
C16 Fe1 P1 102.54(5) . . ?
N1 Fe1 P1 95.53(4) . . ?
P3 Fe1 P1 93.06(2) . . ?
P2 Fe1 P1 92.93(2) . . ?
C23 P1 C22 96.86(11) . . ?
C23 P1 C21 96.85(11) . . ?
C22 P1 C21 96.22(11) . . ?
C23 P1 Fe1 122.43(7) . . ?
C22 P1 Fe1 118.90(8) . . ?
C21 P1 Fe1 119.84(8) . . ?
C33 P2 C32 97.62(11) . . ?
C33 P2 C31 98.45(10) . . ?
C32 P2 C31 102.63(11) . . ?
C33 P2 Fe1 118.30(7) . . ?
C32 P2 Fe1 118.63(7) . . ?
C31 P2 Fe1 117.47(8) . . ?
C42 P3 C43 98.91(10) . . ?
C42 P3 C41 101.91(11) . . ?
C43 P3 C41 98.40(11) . . ?
C42 P3 Fe1 118.73(7) . . ?
C43 P3 Fe1 118.39(7) . . ?
C41 P3 Fe1 116.88(8) . . ?
C1 N1 C5 115.76(15) . . ?
C1 N1 Fe1 130.64(12) . . ?
C5 N1 Fe1 113.49(11) . . ?
N1 C1 C2 125.08(18) . . ?
C1 C2 C3 118.88(19) . . ?
C4 C3 C2 118.12(18) . . ?
C3 C4 C5 121.00(18) . . ?
N1 C5 C4 121.13(17) . . ?
N1 C5 C6 113.79(14) . . ?
C4 C5 C6 125.08(17) . . ?
C7 C6 C5 114.83(15) . . ?
C6 C7 C8 124.85(15) . . ?
C6 C7 Fe1 118.24(13) . . ?
C8 C7 Fe1 116.91(12) . . ?
C9 C8 C17 120.69(16) . . ?
C9 C8 C7 127.71(16) . . ?
C17 C8 C7 111.54(14) . . ?
C8 C9 C10 119.38(18) . . ?
C11 C10 C9 121.14(18) . . ?
C10 C11 C12 121.44(17) . . ?
C13 C12 C11 124.27(16) . . ?
C13 C12 C17 117.94(16) . . ?
C11 C12 C17 117.74(17) . . ?
C14 C13 C12 119.40(16) . . ?
C13 C14 C15 121.91(17) . . ?
C16 C15 C14 123.23(17) . . ?
C15 C16 C17 113.51(15) . . ?
C15 C16 Fe1 133.99(13) . . ?
C17 C16 Fe1 112.46(11) . . ?
C8 C17 C12 119.56(16) . . ?
C8 C17 C16 116.43(14) . . ?
C12 C17 C16 123.99(15) . . ?

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
C7 Fe1 P1 C23 -165.2(6) . . . . ?
C16 Fe1 P1 C23 3.30(11) . . . . ?
N1 Fe1 P1 C23 -175.77(11) . . . . ?
P3 Fe1 P1 C23 -83.07(10) . . . . ?
P2 Fe1 P1 C23 89.10(10) . . . . ?
C7 Fe1 P1 C22 -44.4(6) . . . . ?
C16 Fe1 P1 C22 124.11(10) . . . . ?
N1 Fe1 P1 C22 -54.95(9) . . . . ?
P3 Fe1 P1 C22 37.74(9) . . . . ?
P2 Fe1 P1 C22 -150.08(9) . . . . ?
C7 Fe1 P1 C21 72.9(6) . . . . ?
C16 Fe1 P1 C21 -118.54(11) . . . . ?
N1 Fe1 P1 C21 62.39(11) . . . . ?
P3 Fe1 P1 C21 155.09(10) . . . . ?
P2 Fe1 P1 C21 -32.73(10) . . . . ?
C7 Fe1 P2 C33 17.26(10) . . . . ?
C16 Fe1 P2 C33 -65.32(10) . . . . ?
N1 Fe1 P2 C33 96.53(9) . . . . ?
P3 Fe1 P2 C33 -40.25(15) . . . . ?
P1 Fe1 P2 C33 -167.67(8) . . . . ?
C7 Fe1 P2 C32 135.00(10) . . . . ?
C16 Fe1 P2 C32 52.42(10) . . . . ?
N1 Fe1 P2 C32 -145.73(10) . . . . ?
P3 Fe1 P2 C32 77.49(15) . . . . ?
P1 Fe1 P2 C32 -49.93(9) . . . . ?
C7 Fe1 P2 C31 -100.64(10) . . . . ?
C16 Fe1 P2 C31 176.78(10) . . . . ?
N1 Fe1 P2 C31 -21.37(10) . . . . ?
P3 Fe1 P2 C31 -158.15(13) . . . . ?
P1 Fe1 P2 C31 74.43(9) . . . . ?
C7 Fe1 P3 C42 -144.76(10) . . . . ?
C16 Fe1 P3 C42 -62.03(10) . . . . ?
N1 Fe1 P3 C42 135.99(9) . . . . ?
P2 Fe1 P3 C42 -87.08(14) . . . . ?
P1 Fe1 P3 C42 40.33(8) . . . . ?
C7 Fe1 P3 C43 -24.95(10) . . . . ?
C16 Fe1 P3 C43 57.78(10) . . . . ?
N1 Fe1 P3 C43 -104.20(9) . . . . ?
P2 Fe1 P3 C43 32.72(15) . . . . ?
P1 Fe1 P3 C43 160.14(8) . . . . ?
C7 Fe1 P3 C41 92.45(10) . . . . ?
C16 Fe1 P3 C41 175.17(10) . . . . ?
N1 Fe1 P3 C41 13.20(10) . . . . ?
P2 Fe1 P3 C41 150.12(14) . . . . ?
P1 Fe1 P3 C41 -82.47(9) . . . . ?
C7 Fe1 N1 C1 179.82(17) . . . . ?
C16 Fe1 N1 C1 -178.19(19) . . . . ?
P3 Fe1 N1 C1 -94.44(16) . . . . ?
P2 Fe1 N1 C1 92.30(16) . . . . ?
P1 Fe1 N1 C1 -1.13(16) . . . . ?
C7 Fe1 N1 C5 -4.15(12) . . . . ?
C16 Fe1 N1 C5 -2.2(3) . . . . ?
P3 Fe1 N1 C5 81.59(11) . . . . ?
P2 Fe1 N1 C5 -91.68(11) . . . . ?
P1 Fe1 N1 C5 174.90(11) . . . . ?
C5 N1 C1 C2 -1.5(3) . . . . ?
Fe1 N1 C1 C2 174.44(16) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C1 N1 C5 C4 1.1(2) . . . . ?
Fe1 N1 C5 C4 -175.56(14) . . . . ?
C1 N1 C5 C6 -179.16(16) . . . . ?
Fe1 N1 C5 C6 4.18(19) . . . . ?
C3 C4 C5 N1 0.3(3) . . . . ?
C3 C4 C5 C6 -179.36(19) . . . . ?
N1 C5 C6 C7 -1.5(2) . . . . ?
C4 C5 C6 C7 178.25(18) . . . . ?
C5 C6 C7 C8 177.84(16) . . . . ?
C5 C6 C7 Fe1 -2.2(2) . . . . ?
C16 Fe1 C7 C6 -175.90(15) . . . . ?
N1 Fe1 C7 C6 3.48(14) . . . . ?
P3 Fe1 C7 C6 -89.65(14) . . . . ?
P2 Fe1 C7 C6 98.67(14) . . . . ?
P1 Fe1 C7 C6 -7.2(7) . . . . ?
C16 Fe1 C7 C8 4.05(13) . . . . ?
N1 Fe1 C7 C8 -176.57(13) . . . . ?
P3 Fe1 C7 C8 90.29(12) . . . . ?
P2 Fe1 C7 C8 -81.39(12) . . . . ?
P1 Fe1 C7 C8 172.8(5) . . . . ?
C6 C7 C8 C9 -6.9(3) . . . . ?
Fe1 C7 C8 C9 173.12(15) . . . . ?
C6 C7 C8 C17 175.84(17) . . . . ?
Fe1 C7 C8 C17 -4.10(18) . . . . ?
C17 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 -177.66(17) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C11 C12 C13 177.85(18) . . . . ?
C10 C11 C12 C17 0.3(3) . . . . ?
C11 C12 C13 C14 -176.92(18) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C14 C15 C16 Fe1 176.77(14) . . . . ?
C7 Fe1 C16 C15 179.40(19) . . . . ?
N1 Fe1 C16 C15 177.43(17) . . . . ?
P3 Fe1 C16 C15 92.63(18) . . . . ?
P2 Fe1 C16 C15 -91.54(18) . . . . ?
P1 Fe1 C16 C15 0.43(19) . . . . ?
C7 Fe1 C16 C17 -3.14(12) . . . . ?
N1 Fe1 C16 C17 -5.1(3) . . . . ?
P3 Fe1 C16 C17 -89.91(11) . . . . ?
P2 Fe1 C16 C17 85.92(11) . . . . ?
P1 Fe1 C16 C17 177.89(11) . . . . ?
C9 C8 C17 C12 2.2(2) . . . . ?
C7 C8 C17 C12 179.69(14) . . . . ?
C9 C8 C17 C16 -176.10(16) . . . . ?
C7 C8 C17 C16 1.3(2) . . . . ?
C13 C12 C17 C8 -179.76(15) . . . . ?
C11 C12 C17 C8 -2.0(2) . . . . ?
C13 C12 C17 C16 -1.5(3) . . . . ?
C11 C12 C17 C16 176.19(16) . . . . ?
C15 C16 C17 C8 179.78(15) . . . . ?
Fe1 C16 C17 C8 1.77(19) . . . . ?
C15 C16 C17 C12 1.5(2) . . . . ?
Fe1 C16 C17 C12 -176.50(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.052