# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Nelson Martins'
;
Department of Chemistry
University of Liverpool
Crown Street
Liverpool, L69 7ZD
United Kingdom
;
.
'Nuno Mateus'
;
Department of Chemistry
University of Liverpool
Crown Street
Liverpool, L69 7ZD
United Kingdom
;
.
'Danielle Vinci'
;
Department of Chemistry
University of Liverpool
Crown Street
Liverpool, L69 7ZD
United Kingdom
;
.
'Ourida Saidi' '' ''
'Amadeu Brigas' '' ''
'John Bacsa' '' ''
'Jianliang Xiao' '' ''
_publ_contact_author_address     # Address of author for correspondence
;
Department of Chemistry
University of Liverpool
Crown Street
Liverpool, L69 7ZD
United Kingdom
;
_publ_contact_author_email       cabritamartins@hotmail.com
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?
# Added by publCIF - use a unique identifier for each data block
#==============================================================================
# SUBMISSION DETAILS
_publ_contact_author_name        
'Nelson Martins' # Name of author for correspondence'
_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
_publ_requested_category         ?
#==============================================================================
# TITLE AND AUTHOR LIST
_publ_section_title              
;
(2<i>S</i>, 4S, 5<i>R</i>)-3,4-dimethyl-2-(alpha-(SFc)-diphenyl-phosphanyl-
ferrocenyl)-5-phenyl-1,3,2-oxazaphospholidine 2-oxide
;

data_CHN103M.CIF
_database_code_depnum_ccdc_archive 'CCDC 863868'
#TrackingRef 'CMN103F2_JB.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(2S,4S,5R)-3,4-Dimethyl-2-(\a-(SFc)-trimethylsylanylferrocenyl)-5-
phenyl-[1,3,2]oxazaphospholidine-2-oxide
;
_chemical_name_common            CMN103F2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H30 Fe N O2 P Si'
_chemical_formula_weight         467.39
_chemical_compound_source        'see text'
_chemical_absolute_configuration ad

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'
Si Si 0.0817 0.0704 '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           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   10.0000(7)
_cell_length_b                   11.0730(7)
_cell_length_c                   10.832(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.495(10)
_cell_angle_gamma                90.00
_cell_volume                     1130.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4803
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.28

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_process_details   'SADABS V2007/2 (Bruker, 2007)'
_exptl_special_details           
;

;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method       'w scans with a narrow frame width'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7948
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.31
_reflns_number_total             4724
_reflns_number_gt                4424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_cell_refinement       'SAINT V6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT V6.45 (Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.048(14)
_refine_ls_number_reflns         4724
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Fe Fe 0.53568(3) 0.24683(4) 0.86790(3) 0.01843(9) Uani 1 1 d . . .
P2 P 0.18531(6) 0.25807(7) 0.68465(6) 0.01626(14) Uani 1 1 d . . .
Si Si 0.46994(8) 0.37874(7) 0.55528(8) 0.02076(17) Uani 1 1 d . . .
O2 O 0.16910(19) 0.38288(18) 0.63714(18) 0.0234(4) Uani 1 1 d . . .
O1 O 0.15856(16) 0.22924(16) 0.81978(16) 0.0174(4) Uani 1 1 d . . .
C18 C 0.4698(2) 0.2494(3) 0.6675(2) 0.0171(5) Uani 1 1 d . . .
C14 C 0.3605(2) 0.2032(2) 0.7149(3) 0.0150(5) Uani 1 1 d . . .
C17 C 0.5889(3) 0.1706(2) 0.7203(3) 0.0191(6) Uani 1 1 d . . .
H17 H 0.6774 0.1781 0.7063 0.023 Uiso 1 1 calc R . .
N3 N 0.0623(2) 0.1641(2) 0.5970(2) 0.0184(5) Uani 1 1 d . . .
C26 C 0.6491(3) 0.3838(3) 0.5379(3) 0.0287(7) Uani 1 1 d . . .
H26A H 0.6525 0.4496 0.4786 0.043 Uiso 1 1 calc R . .
H26B H 0.6680 0.3069 0.5021 0.043 Uiso 1 1 calc R . .
H26C H 0.7209 0.3974 0.6239 0.043 Uiso 1 1 calc R . .
C4 C 0.0012(3) 0.0889(2) 0.6753(3) 0.0177(6) Uani 1 1 d . . .
H4 H -0.1031 0.0818 0.6279 0.021 Uiso 1 1 calc R . .
C23 C 0.5119(4) 0.2859(3) 1.0420(3) 0.0413(10) Uani 1 1 d . . .
H23 H 0.4448 0.2499 1.0754 0.050 Uiso 1 1 calc R . .
C7 C 0.1187(3) 0.1404(2) 1.0424(3) 0.0222(6) Uani 1 1 d . . .
H6 H 0.1918 0.1969 1.0474 0.027 Uiso 1 1 calc R . .
C19 C 0.6495(3) 0.2449(4) 1.0626(3) 0.0445(8) Uani 1 1 d . . .
H19 H 0.6929 0.1763 1.1126 0.053 Uiso 1 1 calc R . .
C16 C 0.5543(3) 0.0799(2) 0.7964(3) 0.0196(6) Uani 1 1 d . . .
H16 H 0.6152 0.0167 0.8418 0.023 Uiso 1 1 calc R . .
C15 C 0.4153(3) 0.0990(2) 0.7936(3) 0.0168(5) Uani 1 1 d . . .
H15 H 0.3655 0.0510 0.8366 0.020 Uiso 1 1 calc R . .
C6 C 0.0229(3) 0.1086(2) 0.9214(3) 0.0183(6) Uani 1 1 d . . .
C5 C 0.0235(3) 0.1688(2) 0.7968(3) 0.0180(6) Uani 1 1 d . . .
H5 H -0.0524 0.2319 0.7736 0.022 Uiso 1 1 calc R . .
C10 C -0.0914(3) -0.0254(3) 1.0302(3) 0.0256(7) Uani 1 1 d . . .
H9 H -0.1638 -0.0827 1.0253 0.031 Uiso 1 1 calc R . .
C24 C 0.3361(3) 0.3427(3) 0.3925(3) 0.0309(7) Uani 1 1 d . . .
H24A H 0.3462 0.3996 0.3268 0.046 Uiso 1 1 calc R . .
H24C H 0.2405 0.3494 0.3979 0.046 Uiso 1 1 calc R . .
H24B H 0.3514 0.2602 0.3672 0.046 Uiso 1 1 calc R . .
C9 C 0.0034(3) 0.0065(3) 1.1506(3) 0.0242(6) Uani 1 1 d . . .
H8 H -0.0033 -0.0282 1.2285 0.029 Uiso 1 1 calc R . .
C11 C -0.0824(3) 0.0247(3) 0.9167(3) 0.0221(6) Uani 1 1 d . . .
H10 H -0.1487 0.0017 0.8345 0.026 Uiso 1 1 calc R . .
C20 C 0.7123(3) 0.3236(4) 0.9962(4) 0.0481(11) Uani 1 1 d . . .
H20 H 0.8058 0.3172 0.9929 0.058 Uiso 1 1 calc R . .
C8 C 0.1083(3) 0.0899(3) 1.1564(3) 0.0264(7) Uani 1 1 d . . .
H7 H 0.1739 0.1128 1.2389 0.032 Uiso 1 1 calc R . .
C13 C 0.0365(3) 0.1364(3) 0.4606(3) 0.0291(7) Uani 1 1 d . . .
H13A H -0.0641 0.1176 0.4178 0.044 Uiso 1 1 calc R . .
H13B H 0.0940 0.0666 0.4540 0.044 Uiso 1 1 calc R . .
H13C H 0.0623 0.2061 0.4176 0.044 Uiso 1 1 calc R . .
C25 C 0.4321(3) 0.5299(3) 0.6109(3) 0.0361(8) Uani 1 1 d . . .
H25A H 0.3447 0.5260 0.6327 0.054 Uiso 1 1 calc R . .
H25B H 0.4206 0.5889 0.5407 0.054 Uiso 1 1 calc R . .
H25C H 0.5111 0.5543 0.6885 0.054 Uiso 1 1 calc R . .
C21 C 0.6140(4) 0.4126(3) 0.9360(3) 0.0459(10) Uani 1 1 d . . .
H21 H 0.6287 0.4779 0.8850 0.055 Uiso 1 1 calc R . .
C22 C 0.4899(4) 0.3888(4) 0.9637(3) 0.0416(9) Uani 1 1 d . . .
H22 H 0.4049 0.4349 0.9343 0.050 Uiso 1 1 calc R . .
C12 C 0.0639(3) -0.0381(3) 0.6976(3) 0.0230(6) Uani 1 1 d . . .
H12A H 0.1653 -0.0334 0.7482 0.035 Uiso 1 1 calc R . .
H12B H 0.0512 -0.0765 0.6130 0.035 Uiso 1 1 calc R . .
H12C H 0.0155 -0.0861 0.7461 0.035 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
Fe 0.01731(16) 0.02257(19) 0.01549(18) -0.00365(19) 0.00559(14) -0.00371(18)
P2 0.0164(3) 0.0159(3) 0.0173(3) 0.0002(3) 0.0068(2) 0.0005(3)
Si 0.0207(4) 0.0189(4) 0.0233(4) 0.0041(3) 0.0082(3) -0.0031(3)
O2 0.0261(10) 0.0206(10) 0.0251(11) 0.0034(9) 0.0105(9) 0.0028(8)
O1 0.0165(8) 0.0195(11) 0.0176(9) -0.0035(8) 0.0076(7) -0.0035(7)
C18 0.0191(11) 0.0159(11) 0.0163(12) -0.0012(15) 0.0060(9) -0.0032(13)
C14 0.0144(12) 0.0165(12) 0.0134(13) -0.0042(10) 0.0036(10) -0.0019(9)
C17 0.0195(13) 0.0238(15) 0.0158(14) -0.0026(12) 0.0085(11) 0.0010(11)
N3 0.0191(11) 0.0218(12) 0.0146(12) -0.0005(10) 0.0062(9) -0.0018(9)
C26 0.0230(14) 0.0338(16) 0.0309(18) 0.0032(15) 0.0109(13) -0.0072(13)
C4 0.0151(12) 0.0201(14) 0.0167(14) 0.0006(11) 0.0036(11) -0.0026(10)
C23 0.0479(19) 0.059(3) 0.0247(18) -0.0184(16) 0.0220(16) -0.0272(17)
C7 0.0226(14) 0.0203(15) 0.0232(16) -0.0004(12) 0.0071(12) -0.0045(11)
C19 0.0561(19) 0.0440(19) 0.0187(15) -0.0061(19) -0.0071(14) 0.002(2)
C16 0.0234(14) 0.0161(14) 0.0195(15) -0.0010(11) 0.0075(12) 0.0016(11)
C15 0.0176(12) 0.0171(14) 0.0155(14) -0.0017(11) 0.0051(11) -0.0019(10)
C6 0.0174(13) 0.0189(14) 0.0204(15) 0.0015(11) 0.0087(11) 0.0027(10)
C5 0.0133(12) 0.0178(13) 0.0226(15) 0.0046(12) 0.0057(11) 0.0006(10)
C10 0.0224(14) 0.0262(16) 0.0301(18) 0.0061(13) 0.0111(13) -0.0029(12)
C24 0.0275(15) 0.0341(18) 0.0263(18) 0.0160(14) 0.0024(13) -0.0039(13)
C9 0.0304(15) 0.0249(15) 0.0196(15) 0.0043(13) 0.0115(13) 0.0014(12)
C11 0.0160(13) 0.0298(16) 0.0189(15) 0.0048(13) 0.0039(11) -0.0007(11)
C20 0.0245(16) 0.084(3) 0.035(2) -0.038(2) 0.0097(15) -0.0224(18)
C8 0.0303(15) 0.0317(17) 0.0177(15) -0.0040(13) 0.0087(12) -0.0034(13)
C13 0.0322(16) 0.0336(18) 0.0204(16) -0.0025(13) 0.0074(13) -0.0101(13)
C25 0.0407(19) 0.0206(16) 0.049(2) 0.0073(15) 0.0181(16) -0.0024(13)
C21 0.070(3) 0.039(2) 0.031(2) -0.0197(16) 0.0200(19) -0.0310(19)
C22 0.0438(19) 0.048(2) 0.0305(19) -0.0269(18) 0.0088(16) 0.0041(17)
C12 0.0228(14) 0.0232(15) 0.0216(16) -0.0022(12) 0.0054(12) -0.0062(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
Fe C22 2.019(3) . ?
Fe C23 2.024(3) . ?
Fe C14 2.027(2) . ?
Fe C17 2.030(3) . ?
Fe C15 2.032(3) . ?
Fe C20 2.033(3) . ?
Fe C21 2.035(3) . ?
Fe C19 2.036(3) . ?
Fe C16 2.036(3) . ?
Fe C18 2.047(2) . ?
P2 O2 1.465(2) . ?
P2 O1 1.6054(18) . ?
P2 N3 1.649(2) . ?
P2 C14 1.778(2) . ?
Si C25 1.860(3) . ?
Si C26 1.863(3) . ?
Si C24 1.867(3) . ?
Si C18 1.879(3) . ?
O1 C5 1.453(3) . ?
C18 C17 1.433(4) . ?
C18 C14 1.447(3) . ?
C14 C15 1.430(4) . ?
C17 C16 1.414(4) . ?
C17 H17 0.9500 . ?
N3 C13 1.445(3) . ?
N3 C4 1.461(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 C12 1.526(4) . ?
C4 C5 1.539(4) . ?
C4 H4 1.0000 . ?
C23 C22 1.394(5) . ?
C23 C19 1.394(5) . ?
C23 H23 0.9500 . ?
C7 C6 1.386(4) . ?
C7 C8 1.391(4) . ?
C7 H6 0.9500 . ?
C19 C20 1.405(5) . ?
C19 H19 0.9500 . ?
C16 C15 1.396(4) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C6 C11 1.393(4) . ?
C6 C5 1.507(4) . ?
C5 H5 1.0000 . ?
C10 C9 1.378(4) . ?
C10 C11 1.379(4) . ?
C10 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24B 0.9800 . ?
C9 C8 1.383(4) . ?
C9 H8 0.9500 . ?
C11 H10 0.9500 . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C8 H7 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C22 Fe C23 40.32(14) . . ?
C22 Fe C14 108.86(12) . . ?
C23 Fe C14 118.29(12) . . ?
C22 Fe C17 153.22(14) . . ?
C23 Fe C17 164.96(13) . . ?
C14 Fe C17 68.86(10) . . ?
C22 Fe C15 128.66(13) . . ?
C23 Fe C15 107.62(12) . . ?
C14 Fe C15 41.25(10) . . ?
C17 Fe C15 68.26(11) . . ?
C22 Fe C20 67.51(15) . . ?
C23 Fe C20 67.64(13) . . ?
C14 Fe C20 167.07(15) . . ?
C17 Fe C20 108.41(12) . . ?
C15 Fe C20 150.72(15) . . ?
C22 Fe C21 40.28(15) . . ?
C23 Fe C21 67.69(14) . . ?
C14 Fe C21 129.36(14) . . ?
C17 Fe C21 119.34(13) . . ?
C15 Fe C21 167.29(14) . . ?
C20 Fe C21 39.98(15) . . ?
C22 Fe C19 67.65(16) . . ?
C23 Fe C19 40.17(13) . . ?
C14 Fe C19 151.19(13) . . ?
C17 Fe C19 127.53(13) . . ?
C15 Fe C19 117.04(15) . . ?
C20 Fe C19 40.40(15) . . ?
C21 Fe C19 67.63(17) . . ?
C22 Fe C16 165.36(14) . . ?
C23 Fe C16 127.03(13) . . ?
C14 Fe C16 68.68(10) . . ?
C17 Fe C16 40.70(11) . . ?
C15 Fe C16 40.14(10) . . ?
C20 Fe C16 118.09(14) . . ?
C21 Fe C16 152.09(13) . . ?
C19 Fe C16 107.12(15) . . ?
C22 Fe C18 119.08(15) . . ?
C23 Fe C18 152.64(13) . . ?
C14 Fe C18 41.61(9) . . ?
C17 Fe C18 41.14(11) . . ?
C15 Fe C18 69.68(11) . . ?
C20 Fe C18 128.13(13) . . ?
C21 Fe C18 108.68(14) . . ?
C19 Fe C18 165.86(12) . . ?
C16 Fe C18 69.35(12) . . ?
O2 P2 O1 118.39(11) . . ?
O2 P2 N3 114.79(12) . . ?
O1 P2 N3 94.61(10) . . ?
O2 P2 C14 111.96(11) . . ?
O1 P2 C14 102.56(11) . . ?
N3 P2 C14 112.97(12) . . ?
C25 Si C26 108.19(15) . . ?
C25 Si C24 109.81(15) . . ?
C26 Si C24 108.74(14) . . ?
C25 Si C18 115.60(14) . . ?
C26 Si C18 107.25(12) . . ?
C24 Si C18 107.06(12) . . ?
C5 O1 P2 111.34(15) . . ?
C17 C18 C14 105.6(2) . . ?
C17 C18 Si 122.81(18) . . ?
C14 C18 Si 131.5(2) . . ?
C17 C18 Fe 68.79(14) . . ?
C14 C18 Fe 68.47(14) . . ?
Si C18 Fe 128.84(16) . . ?
C15 C14 C18 108.2(2) . . ?
C15 C14 P2 122.93(19) . . ?
C18 C14 P2 128.9(2) . . ?
C15 C14 Fe 69.55(14) . . ?
C18 C14 Fe 69.93(13) . . ?
P2 C14 Fe 126.78(14) . . ?
C16 C17 C18 109.4(2) . . ?
C16 C17 Fe 69.88(15) . . ?
C18 C17 Fe 70.07(14) . . ?
C16 C17 H17 125.3 . . ?
C18 C17 H17 125.3 . . ?
Fe C17 H17 126.3 . . ?
C13 N3 C4 120.4(2) . . ?
C13 N3 P2 124.56(18) . . ?
C4 N3 P2 113.69(18) . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C4 C12 112.8(2) . . ?
N3 C4 C5 101.5(2) . . ?
C12 C4 C5 117.4(2) . . ?
N3 C4 H4 108.2 . . ?
C12 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C22 C23 C19 108.1(3) . . ?
C22 C23 Fe 69.64(18) . . ?
C19 C23 Fe 70.34(17) . . ?
C22 C23 H23 125.9 . . ?
C19 C23 H23 125.9 . . ?
Fe C23 H23 125.7 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H6 119.8 . . ?
C8 C7 H6 119.8 . . ?
C23 C19 C20 107.6(3) . . ?
C23 C19 Fe 69.49(17) . . ?
C20 C19 Fe 69.72(19) . . ?
C23 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Fe C19 H19 126.1 . . ?
C15 C16 C17 108.4(2) . . ?
C15 C16 Fe 69.77(15) . . ?
C17 C16 Fe 69.42(15) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
Fe C16 H16 126.6 . . ?
C16 C15 C14 108.4(2) . . ?
C16 C15 Fe 70.09(15) . . ?
C14 C15 Fe 69.21(14) . . ?
C16 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Fe C15 H15 126.5 . . ?
C7 C6 C11 118.6(3) . . ?
C7 C6 C5 121.8(2) . . ?
C11 C6 C5 119.4(2) . . ?
O1 C5 C6 109.4(2) . . ?
O1 C5 C4 105.8(2) . . ?
C6 C5 C4 118.0(2) . . ?
O1 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H9 119.6 . . ?
C11 C10 H9 119.6 . . ?
Si C24 H24A 109.5 . . ?
Si C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
Si C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H8 120.4 . . ?
C8 C9 H8 120.4 . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 H10 119.7 . . ?
C6 C11 H10 119.7 . . ?
C21 C20 C19 108.2(3) . . ?
C21 C20 Fe 70.07(19) . . ?
C19 C20 Fe 69.88(18) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe C20 H20 125.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H7 119.7 . . ?
C7 C8 H7 119.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si C25 H25A 109.5 . . ?
Si C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 C22 107.8(3) . . ?
C20 C21 Fe 69.95(19) . . ?
C22 C21 Fe 69.25(19) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
Fe C21 H21 126.3 . . ?
C23 C22 C21 108.3(3) . . ?
C23 C22 Fe 70.0(2) . . ?
C21 C22 Fe 70.47(19) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Fe C22 H22 125.2 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C7 H6 O1 0.9500 2.4000 2.754(3) 102.00 . yes
C25 H25A O2 0.9800 2.3800 3.185(4) 139.00 . yes

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.058

# Attachment 'CMN130F3_JB.CIF'

data_CHN130FM
_database_code_depnum_ccdc_archive 'CCDC 863869'
#TrackingRef 'CMN130F3_JB.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            CHN130FM
_chemical_melting_point          ?
_chemical_formula_moiety         '(Fe 2+), (C5 H5 -), (C27 H26 N O2 P2 -)'
_chemical_formula_sum            'C32 H31 Fe N O2 P2'
_chemical_formula_weight         579.37
_chemical_absolute_configuration ad

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'
Si Si 0.0817 0.0704 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   12.0764(12)
_cell_length_b                   13.3216(13)
_cell_length_c                   17.3013(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2783.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11102
_cell_measurement_theta_min      0.966
_cell_measurement_theta_max      27.483

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13342
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6013
_reflns_number_gt                5340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT V6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT V6.45 (Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(12)
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Fe Fe Uani 0.40527(3) 0.17695(2) 0.94454(2) 1.000 0.0207(1) . .
P1 P Uani 0.20670(4) 0.14476(4) 0.80980(3) 1.000 0.0187(2) . .
P2 P Uani 0.30159(5) 0.39113(4) 0.85649(3) 1.000 0.0190(2) . .
O1 O Uani 0.18977(12) 0.03648(11) 0.84931(9) 1.000 0.0209(5) . .
O2 O Uani 0.12953(12) 0.22531(12) 0.83007(9) 1.000 0.0249(5) . .
N1 N Uani 0.19675(15) 0.10196(14) 0.72099(11) 1.000 0.0231(6) . .
C1 C Uani 0.13456(18) -0.03240(16) 0.79579(13) 1.000 0.0211(7) . .
C2 C Uani 0.18338(18) -0.00635(17) 0.71609(14) 1.000 0.0232(7) . .
C3 C Uani 0.1939(2) 0.16340(18) 0.65130(14) 1.000 0.0286(8) . .
C4 C Uani 0.29057(18) -0.06202(18) 0.69697(14) 1.000 0.0257(7) . .
C5 C Uani 0.14754(17) -0.13862(16) 0.82294(14) 1.000 0.0220(7) . .
C6 C Uani 0.22069(18) -0.16595(17) 0.88103(14) 1.000 0.0259(7) . .
C7 C Uani 0.2290(2) -0.26551(19) 0.90447(16) 1.000 0.0334(8) . .
C8 C Uani 0.1644(2) -0.33845(18) 0.86925(17) 1.000 0.0365(9) . .
C9 C Uani 0.0920(2) -0.31128(18) 0.81116(17) 1.000 0.0349(8) . .
C10 C Uani 0.08271(19) -0.21189(17) 0.78819(15) 1.000 0.0284(8) . .
C11 C Uani 0.34508(16) 0.17806(17) 0.83564(12) 1.000 0.0173(6) . .
C12 C Uani 0.38505(16) 0.27660(16) 0.85614(12) 1.000 0.0167(6) . .
C13 C Uani 0.50058(17) 0.26601(16) 0.87361(13) 1.000 0.0194(7) . .
C14 C Uani 0.53086(17) 0.16407(17) 0.86484(13) 1.000 0.0219(7) . .
C15 C Uani 0.43640(17) 0.10934(18) 0.84124(13) 1.000 0.0209(7) . .
C16 C Uani 0.2799(2) 0.1305(2) 1.01316(15) 1.000 0.0446(10) . .
C17 C Uani 0.3149(2) 0.2267(2) 1.03721(14) 1.000 0.0377(9) . .
C18 C Uani 0.4282(2) 0.2189(2) 1.05807(15) 1.000 0.0364(9) . .
C19 C Uani 0.4613(3) 0.1192(2) 1.04695(16) 1.000 0.0437(10) . .
C20 C Uani 0.3693(3) 0.0641(2) 1.01894(15) 1.000 0.0461(10) . .
C21 C Uani 0.29306(18) 0.41214(16) 0.75129(13) 1.000 0.0200(7) . .
C22 C Uani 0.19502(19) 0.45017(18) 0.72181(15) 1.000 0.0276(8) . .
C23 C Uani 0.1840(2) 0.46928(19) 0.64339(16) 1.000 0.0331(8) . .
C24 C Uani 0.2700(2) 0.44760(18) 0.59340(16) 1.000 0.0311(8) . .
C25 C Uani 0.3679(2) 0.40874(17) 0.62164(14) 1.000 0.0272(8) . .
C26 C Uani 0.37980(18) 0.39224(16) 0.70102(13) 1.000 0.0221(7) . .
C27 C Uani 0.40556(18) 0.48512(15) 0.88426(13) 1.000 0.0198(6) . .
C28 C Uani 0.43199(18) 0.56751(17) 0.83880(15) 1.000 0.0252(8) . .
C29 C Uani 0.49922(19) 0.64377(18) 0.86673(15) 1.000 0.0295(8) . .
C30 C Uani 0.54095(19) 0.63893(17) 0.94111(16) 1.000 0.0291(8) . .
C31 C Uani 0.51693(19) 0.55676(19) 0.98703(15) 1.000 0.0296(8) . .
C32 C Uani 0.44921(19) 0.48117(17) 0.95933(14) 1.000 0.0254(8) . .
H1 H Uiso 0.05380 -0.01590 0.79510 1.000 0.017(5) calc R
H2 H Uiso 0.12710 -0.02200 0.67540 1.000 0.020(6) calc R
H3A H Uiso 0.25170 0.14090 0.61550 1.000 0.025(8) calc R
H3B H Uiso 0.20660 0.23380 0.66500 1.000 0.027(10) calc R
H3C H Uiso 0.12130 0.15680 0.62650 1.000 0.030(7) calc R
H4A H Uiso 0.32370 -0.03310 0.65030 1.000 0.031(8) calc R
H4B H Uiso 0.27430 -0.13320 0.68810 1.000 0.034(7) calc R
H4C H Uiso 0.34250 -0.05550 0.74020 1.000 0.016(6) calc R
H6 H Uiso 0.26550 -0.11630 0.90500 1.000 0.018(6) calc R
H7 H Uiso 0.27890 -0.28360 0.94460 1.000 0.029(8) calc R
H8 H Uiso 0.16990 -0.40660 0.88500 1.000 0.027(8) calc R
H9 H Uiso 0.04800 -0.36120 0.78670 1.000 0.025(9) calc R
H10 H Uiso 0.03190 -0.19390 0.74860 1.000 0.025(7) calc R
H13 H Uiso 0.54890 0.31880 0.88860 1.000 0.028(6) calc R
H14 H Uiso 0.60260 0.13690 0.87340 1.000 0.029(6) calc R
H15 H Uiso 0.43380 0.03930 0.83090 1.000 0.032(6) calc R
H16 H Uiso 0.20750 0.11370 0.99590 1.000 0.040(9) calc R
H17 H Uiso 0.27080 0.28570 1.03910 1.000 0.030(9) calc R
H18 H Uiso 0.47360 0.27200 1.07640 1.000 0.028(10) calc R
H19 H Uiso 0.53310 0.09290 1.05660 1.000 0.040(8) calc R
H20 H Uiso 0.36840 -0.0053 1.00640 1.000 0.033(9) calc R
H22 H Uiso 0.13480 0.46330 0.75560 1.000 0.031(8) calc R
H23 H Uiso 0.11730 0.49730 0.62400 1.000 0.030(9) calc R
H24 H Uiso 0.26180 0.45950 0.53960 1.000 0.020(6) calc R
H25 H Uiso 0.42690 0.39330 0.58730 1.000 0.033(7) calc R
H26 H Uiso 0.44790 0.36720 0.72070 1.000 0.018(6) calc R
H28 H Uiso 0.40360 0.57180 0.78770 1.000 0.025(6) calc R
H29 H Uiso 0.51670 0.69950 0.83470 1.000 0.034(7) calc R
H30 H Uiso 0.58590 0.69180 0.96050 1.000 0.033(7) calc R
H31 H Uiso 0.54700 0.55220 1.03760 1.000 0.033(9) calc R
H32 H Uiso 0.43200 0.42570 0.99170 1.000 0.028(7) 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
Fe 0.02162(15) 0.02799(16) 0.01234(17) 0.00207(14) -0.00186(14) -0.00655(13)
P1 0.0171(3) 0.0245(3) 0.0144(3) -0.0032(2) -0.0009(2) -0.0021(2)
P2 0.0181(3) 0.0219(3) 0.0170(3) -0.0035(2) 0.0001(2) 0.0001(2)
C11 0.0180(10) 0.0255(11) 0.0083(11) -0.0011(9) 0.0001(8) -0.0015(9)
O1 0.0220(8) 0.0254(8) 0.0153(8) -0.0050(7) 0.0009(7) -0.0057(6)
O2 0.0185(8) 0.0328(9) 0.0235(10) -0.0037(7) 0.0002(7) 0.0017(6)
C13 0.0178(11) 0.0258(11) 0.0145(13) 0.0025(9) 0.0010(9) -0.0051(9)
C30 0.0236(12) 0.0321(13) 0.0315(15) -0.0100(12) 0.0042(12) -0.0082(10)
C27 0.0184(10) 0.0223(11) 0.0186(12) -0.0069(9) 0.0033(10) -0.0001(9)
C21 0.0239(11) 0.0186(10) 0.0176(13) -0.0035(9) -0.0018(10) -0.0016(9)
C12 0.0200(11) 0.0216(10) 0.0086(11) 0.0012(9) 0.0024(9) 0.0001(8)
C3 0.0274(12) 0.0398(14) 0.0186(13) -0.0023(11) -0.0024(11) 0.0002(11)
C32 0.0306(12) 0.0273(12) 0.0184(15) -0.0018(10) 0.0029(10) -0.0034(9)
N1 0.0249(10) 0.0291(10) 0.0152(10) -0.0036(8) -0.0031(9) -0.0027(9)
C5 0.0169(10) 0.0257(11) 0.0235(14) -0.0062(10) 0.0066(10) 0.0005(9)
C29 0.0277(12) 0.0290(12) 0.0317(16) 0.0004(11) 0.0041(11) -0.0059(10)
C28 0.0272(13) 0.0261(12) 0.0223(15) -0.0013(10) -0.0027(10) -0.0011(9)
C26 0.0223(12) 0.0235(11) 0.0206(14) 0.0002(10) -0.0010(9) -0.0011(9)
C4 0.0227(11) 0.0341(13) 0.0202(14) -0.0073(11) 0.0046(11) -0.0009(10)
C9 0.0242(11) 0.0278(12) 0.0526(18) -0.0116(12) 0.0007(13) -0.0042(11)
C25 0.0323(13) 0.0262(12) 0.0230(15) -0.0046(10) 0.0033(11) -0.0020(10)
C22 0.0217(12) 0.0347(13) 0.0263(14) -0.0029(11) -0.0021(11) 0.0022(10)
C18 0.0440(16) 0.0533(16) 0.0118(13) 0.0000(13) -0.0033(12) -0.0242(13)
C17 0.0414(16) 0.0588(17) 0.0130(14) -0.0031(12) 0.0074(11) -0.0061(14)
C14 0.0162(11) 0.0301(12) 0.0195(13) 0.0030(10) -0.0013(9) 0.0016(9)
C2 0.0209(11) 0.0325(12) 0.0162(13) -0.0067(10) -0.0033(10) -0.0011(9)
C31 0.0253(12) 0.0416(15) 0.0220(15) -0.0090(12) 0.0006(11) -0.0042(11)
C6 0.0221(11) 0.0275(12) 0.0281(14) -0.0076(10) 0.0009(10) 0.0007(10)
C15 0.0234(11) 0.0251(12) 0.0142(13) 0.0015(10) 0.0013(9) 0.0013(9)
C23 0.0283(13) 0.0434(14) 0.0275(15) 0.0041(12) -0.0067(11) 0.0060(11)
C1 0.0153(10) 0.0286(12) 0.0193(13) -0.0075(10) -0.0012(9) -0.0038(9)
C19 0.0480(17) 0.066(2) 0.0172(16) 0.0145(14) -0.0070(13) -0.0015(14)
C24 0.0399(15) 0.0359(14) 0.0176(14) 0.0005(11) -0.0047(11) -0.0029(11)
C16 0.0430(17) 0.080(2) 0.0109(14) 0.0006(14) 0.0051(12) -0.0358(16)
C10 0.0196(11) 0.0300(12) 0.0356(16) -0.0071(11) -0.0020(11) 0.0006(10)
C8 0.0320(13) 0.0235(14) 0.054(2) -0.0030(12) 0.0074(13) 0.0029(10)
C7 0.0294(13) 0.0373(14) 0.0334(16) -0.0021(12) -0.0014(12) 0.0045(11)
C20 0.085(2) 0.0401(17) 0.0132(15) 0.0106(12) 0.0007(15) -0.0221(16)

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C11 2.020(2) . . yes
Fe C12 2.040(2) . . yes
Fe C13 2.059(2) . . yes
Fe C14 2.057(2) . . yes
Fe C15 2.036(2) . . yes
Fe C16 2.021(3) . . yes
Fe C17 2.050(2) . . yes
Fe C18 2.061(3) . . yes
Fe C19 2.047(3) . . yes
Fe C20 2.026(3) . . yes
P1 O1 1.6093(16) . . yes
P1 O2 1.4639(16) . . yes
P1 N1 1.643(2) . . yes
P1 C11 1.786(2) . . yes
P2 C12 1.829(2) . . yes
P2 C21 1.844(2) . . yes
P2 C27 1.837(2) . . yes
O1 C1 1.464(3) . . yes
N1 C2 1.454(3) . . yes
N1 C3 1.458(3) . . yes
C1 C2 1.539(3) . . no
C1 C5 1.499(3) . . no
C2 C4 1.528(3) . . no
C5 C6 1.387(3) . . no
C5 C10 1.388(3) . . no
C6 C7 1.391(3) . . no
C7 C8 1.387(4) . . no
C8 C9 1.380(4) . . no
C9 C10 1.387(3) . . no
C11 C12 1.443(3) . . no
C11 C15 1.437(3) . . no
C12 C13 1.435(3) . . no
C13 C14 1.415(3) . . no
C14 C15 1.414(3) . . no
C16 C17 1.412(4) . . no
C16 C20 1.399(4) . . no
C17 C18 1.419(3) . . no
C18 C19 1.400(4) . . no
C19 C20 1.417(5) . . no
C21 C22 1.385(3) . . no
C21 C26 1.387(3) . . no
C22 C23 1.387(4) . . no
C23 C24 1.382(4) . . no
C24 C25 1.380(3) . . no
C25 C26 1.398(3) . . no
C27 C28 1.388(3) . . no
C27 C32 1.403(3) . . no
C28 C29 1.387(3) . . no
C29 C30 1.384(4) . . no
C30 C31 1.383(4) . . no
C31 C32 1.383(3) . . no
C1 H1 1.0000 . . no
C2 H2 1.0000 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no

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
C11 Fe C16 106.24(10) . . ?
C11 Fe C20 121.35(11) . . ?
C16 Fe C20 40.47(13) . . ?
C11 Fe C15 41.47(8) . . ?
C16 Fe C15 121.19(10) . . ?
C20 Fe C15 105.59(11) . . ?
C11 Fe C12 41.70(9) . . ?
C16 Fe C12 123.37(11) . . ?
C20 Fe C12 159.01(11) . . ?
C15 Fe C12 69.64(9) . . ?
C11 Fe C19 158.27(11) . . ?
C16 Fe C19 67.95(12) . . ?
C20 Fe C19 40.70(12) . . ?
C15 Fe C19 122.14(11) . . ?
C12 Fe C19 158.96(11) . . ?
C11 Fe C17 122.37(10) . . ?
C16 Fe C17 40.60(11) . . ?
C20 Fe C17 68.23(13) . . ?
C15 Fe C17 158.07(10) . . ?
C12 Fe C17 108.19(10) . . ?
C19 Fe C17 67.74(12) . . ?
C11 Fe C14 68.96(8) . . ?
C16 Fe C14 157.03(11) . . ?
C20 Fe C14 121.48(12) . . ?
C15 Fe C14 40.46(8) . . ?
C12 Fe C14 68.87(9) . . ?
C19 Fe C14 107.75(11) . . ?
C17 Fe C14 160.71(10) . . ?
C11 Fe C13 69.02(9) . . ?
C16 Fe C13 160.93(12) . . ?
C20 Fe C13 157.86(12) . . ?
C15 Fe C13 68.26(9) . . ?
C12 Fe C13 40.93(8) . . ?
C19 Fe C13 123.22(11) . . ?
C17 Fe C13 125.23(11) . . ?
C14 Fe C13 40.23(9) . . ?
C11 Fe C18 159.35(10) . . ?
C16 Fe C18 67.87(10) . . ?
C20 Fe C18 67.88(11) . . ?
C15 Fe C18 158.70(11) . . ?
C12 Fe C18 123.70(10) . . ?
C19 Fe C18 39.86(11) . . ?
C17 Fe C18 40.38(11) . . ?
C14 Fe C18 124.26(10) . . ?
C13 Fe C18 109.71(9) . . ?
O2 P1 O1 118.27(9) . . ?
O2 P1 N1 115.63(10) . . ?
O1 P1 N1 94.44(9) . . ?
O2 P1 C11 110.71(10) . . ?
O1 P1 C11 103.58(9) . . ?
N1 P1 C11 112.86(10) . . ?
C12 P2 C27 101.13(10) . . ?
C12 P2 C21 98.90(10) . . ?
C27 P2 C21 101.11(10) . . ?
C15 C11 C12 107.79(18) . . ?
C15 C11 P1 125.27(17) . . ?
C12 C11 P1 126.93(16) . . ?
C15 C11 Fe 69.91(12) . . ?
C12 C11 Fe 69.93(12) . . ?
P1 C11 Fe 124.72(11) . . ?
C1 O1 P1 110.57(14) . . ?
C14 C13 C12 108.84(19) . . ?
C14 C13 Fe 69.85(12) . . ?
C12 C13 Fe 68.84(12) . . ?
C31 C30 C29 119.6(2) . . ?
C28 C27 C32 117.9(2) . . ?
C28 C27 P2 123.27(18) . . ?
C32 C27 P2 118.21(16) . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P2 117.88(18) . . ?
C26 C21 P2 123.14(17) . . ?
C13 C12 C11 106.80(18) . . ?
C13 C12 P2 128.13(16) . . ?
C11 C12 P2 125.06(15) . . ?
C13 C12 Fe 70.23(12) . . ?
C11 C12 Fe 68.37(12) . . ?
P2 C12 Fe 127.30(11) . . ?
C31 C32 C27 121.0(2) . . ?
C2 N1 C3 120.39(19) . . ?
C2 N1 P1 113.98(16) . . ?
C3 N1 P1 125.51(16) . . ?
C6 C5 C10 119.3(2) . . ?
C6 C5 C1 122.7(2) . . ?
C10 C5 C1 118.0(2) . . ?
C30 C29 C28 120.2(2) . . ?
C27 C28 C29 121.1(2) . . ?
C21 C26 C25 120.6(2) . . ?
C8 C9 C10 120.8(2) . . ?
C24 C25 C26 119.8(2) . . ?
C21 C22 C23 120.7(2) . . ?
C19 C18 C17 108.2(2) . . ?
C19 C18 Fe 69.58(16) . . ?
C17 C18 Fe 69.42(15) . . ?
C16 C17 C18 107.2(3) . . ?
C16 C17 Fe 68.65(15) . . ?
C18 C17 Fe 70.20(16) . . ?
C15 C14 C13 108.48(19) . . ?
C15 C14 Fe 68.95(12) . . ?
C13 C14 Fe 69.91(12) . . ?
N1 C2 C4 113.57(19) . . ?
N1 C2 C1 102.34(18) . . ?
C4 C2 C1 114.1(2) . . ?
C32 C31 C30 120.2(2) . . ?
C5 C6 C7 120.5(2) . . ?
C14 C15 C11 108.1(2) . . ?
C14 C15 Fe 70.60(13) . . ?
C11 C15 Fe 68.62(12) . . ?
C24 C23 C22 120.2(2) . . ?
O1 C1 C5 110.33(19) . . ?
O1 C1 C2 104.61(17) . . ?
C5 C1 C2 116.99(19) . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 Fe 70.56(16) . . ?
C20 C19 Fe 68.90(16) . . ?
C25 C24 C23 119.8(2) . . ?
C20 C16 C17 108.7(3) . . ?
C20 C16 Fe 69.96(16) . . ?
C17 C16 Fe 70.74(15) . . ?
C9 C10 C5 120.0(2) . . ?
C9 C8 C7 119.5(2) . . ?
C8 C7 C6 120.0(3) . . ?
C16 C20 C19 107.6(3) . . ?
C16 C20 Fe 69.57(15) . . ?
C19 C20 Fe 70.41(16) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055
#==============================================================================
# Formatted by publCIF
data_cmn82f
_database_code_depnum_ccdc_archive 'CCDC 863870'
#TrackingRef 'cmn82ffm_jb.cif'

_audit_creation_date             2011-11-17
_audit_creation_method           
;
Olex2 1.1-alpha
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            CMN82ff
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C20 H22 Fe N O2 P'
_chemical_formula_sum            'C20 H22 Fe N O2 P'
_chemical_formula_weight         395.21
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
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
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   10.1623(9)
_cell_length_b                   12.0052(10)
_cell_length_c                   14.5445(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1774.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7017
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2007-2 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15283
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method       '\w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4031
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45a (Bruker, 2005)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v6.45a (Bruker, 2005)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0570
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Fe Fe 0.83098(2) 0.390446(17) 0.209601(14) 0.01445(6) Uani 1 1 d . . .
P2 P 0.57660(4) 0.36568(3) 0.05761(3) 0.01360(9) Uani 1 1 d . . .
O1 O 0.49069(10) 0.45661(9) 0.00290(7) 0.0159(2) Uani 1 1 d . . .
C18 C 0.68089(15) 0.50329(13) 0.20178(11) 0.0185(3) Uani 1 1 d D . .
C4 C 0.33266(15) 0.38820(12) 0.10989(9) 0.0145(3) Uani 1 1 d D . .
C19 C 0.95433(17) 0.25591(14) 0.19969(12) 0.0218(3) Uani 1 1 d D . .
C15 C 0.82847(17) 0.46630(13) 0.08433(10) 0.0184(3) Uani 1 1 d D . .
O2 O 0.63719(11) 0.27741(9) 0.00114(8) 0.0205(2) Uani 1 1 d . . .
C14 C 0.69600(15) 0.44577(13) 0.11607(10) 0.0153(3) Uani 1 1 d . . .
C6 C 0.26719(16) 0.52355(14) -0.02063(10) 0.0156(3) Uani 1 1 d . . .
C17 C 0.80100(16) 0.55861(14) 0.22191(12) 0.0221(3) Uani 1 1 d D . .
C23 C 0.82411(17) 0.22036(13) 0.22057(11) 0.0199(3) Uani 1 1 d D . .
C7 C 0.13517(16) 0.50337(14) -0.04123(11) 0.0192(3) Uani 1 1 d D . .
C5 C 0.35047(14) 0.42753(13) 0.00933(10) 0.0149(3) Uani 1 1 d D . .
C13 C 0.30928(16) 0.48096(14) 0.17851(11) 0.0186(3) Uani 1 1 d D . .
N3 N 0.45694(12) 0.32860(11) 0.12802(9) 0.0154(3) Uani 1 1 d . . .
C10 C 0.23316(18) 0.71801(14) -0.05463(12) 0.0233(4) Uani 1 1 d D . .
C16 C 0.89150(16) 0.53591(14) 0.14955(13) 0.0216(4) Uani 1 1 d D . .
C11 C 0.31530(16) 0.63143(14) -0.02742(10) 0.0184(3) Uani 1 1 d D . .
C20 C 0.99571(16) 0.32739(15) 0.27145(12) 0.0230(4) Uani 1 1 d D . .
C8 C 0.05351(16) 0.58979(16) -0.06850(11) 0.0234(4) Uani 1 1 d D . .
C21 C 0.89101(18) 0.33704(15) 0.33634(11) 0.0239(4) Uani 1 1 d D . .
C12 C 0.45159(18) 0.22386(15) 0.17669(12) 0.0219(4) Uani 1 1 d D . .
C22 C 0.78546(17) 0.27079(14) 0.30453(11) 0.0214(3) Uani 1 1 d D . .
C9 C 0.10246(18) 0.69742(15) -0.07497(11) 0.0233(4) Uani 1 1 d D . .
H5 H 0.3331(16) 0.3654(10) -0.0325(9) 0.009(4) Uiso 1 1 d D . .
H19 H 1.0081(15) 0.2386(16) 0.1502(9) 0.023(5) Uiso 1 1 d D . .
H21 H 0.8910(19) 0.3802(13) 0.3899(9) 0.020(5) Uiso 1 1 d D . .
H18 H 0.6020(11) 0.5028(14) 0.2345(10) 0.014(4) Uiso 1 1 d D . .
H17 H 0.8130(18) 0.5958(13) 0.2780(8) 0.020(5) Uiso 1 1 d D . .
H11 H 0.4039(10) 0.6439(14) -0.0156(11) 0.013(4) Uiso 1 1 d D . .
H16 H 0.9751(12) 0.5656(16) 0.1415(13) 0.033(6) Uiso 1 1 d D . .
H13A H 0.3784(14) 0.5372(11) 0.1726(11) 0.015(4) Uiso 1 1 d D . .
H22 H 0.7026(12) 0.2639(18) 0.3308(12) 0.029(5) Uiso 1 1 d D . .
H12B H 0.4041(16) 0.2328(15) 0.2343(8) 0.016(4) Uiso 1 1 d D . .
H12A H 0.5373(12) 0.1917(16) 0.1900(13) 0.033(6) Uiso 1 1 d D . .
H12C H 0.411(2) 0.1649(14) 0.1400(13) 0.043(6) Uiso 1 1 d D . .
H13C H 0.2234(19) 0.5155(16) 0.1697(12) 0.019(5) Uiso 1 1 d . . .
H15 H 0.8595(16) 0.4407(13) 0.0286(8) 0.013(4) Uiso 1 1 d D . .
H4 H 0.2586(12) 0.3368(11) 0.1149(11) 0.005(4) Uiso 1 1 d D . .
H13B H 0.311(2) 0.4578(17) 0.2431(8) 0.036(6) Uiso 1 1 d D . .
H20 H 1.0741(13) 0.3649(15) 0.2780(13) 0.029(5) Uiso 1 1 d D . .
H8 H -0.0331(11) 0.5728(16) -0.0812(13) 0.027(5) Uiso 1 1 d D . .
H7 H 0.109(2) 0.4304(10) -0.0418(15) 0.045(7) Uiso 1 1 d D . .
H9 H 0.0482(17) 0.7554(13) -0.0904(12) 0.028(5) Uiso 1 1 d D . .
H10 H 0.2646(19) 0.7893(10) -0.0621(13) 0.027(5) Uiso 1 1 d D . .
H23 H 0.7679(17) 0.1783(15) 0.1848(12) 0.028(5) Uiso 1 1 d D . .

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
Fe 0.01310(10) 0.01471(11) 0.01553(10) 0.00028(8) -0.00050(8) 0.00027(8)
P2 0.01229(17) 0.0134(2) 0.01515(17) -0.00002(15) 0.00038(14) 0.00087(14)
O1 0.0103(5) 0.0195(6) 0.0178(5) 0.0040(4) 0.0003(4) 0.0007(4)
C18 0.0152(7) 0.0155(7) 0.0248(7) -0.0032(6) -0.0013(7) 0.0030(6)
C4 0.0121(6) 0.0151(7) 0.0164(6) 0.0008(6) 0.0006(5) 0.0007(6)
C19 0.0227(8) 0.0215(8) 0.0212(8) 0.0044(7) -0.0019(7) 0.0090(6)
C15 0.0150(7) 0.0188(8) 0.0213(7) 0.0069(6) 0.0010(6) 0.0018(6)
O2 0.0196(6) 0.0200(6) 0.0217(5) -0.0055(5) 0.0000(5) 0.0040(4)
C14 0.0143(8) 0.0117(7) 0.0198(7) 0.0015(6) -0.0006(6) 0.0011(5)
C6 0.0166(7) 0.0176(8) 0.0125(7) -0.0006(6) 0.0012(6) 0.0014(6)
C17 0.0192(8) 0.0156(8) 0.0316(9) -0.0036(7) -0.0042(7) -0.0001(6)
C23 0.0253(8) 0.0136(7) 0.0210(8) 0.0028(6) -0.0043(7) 0.0023(6)
C7 0.0174(8) 0.0194(8) 0.0208(8) 0.0021(6) -0.0006(6) -0.0017(6)
C5 0.0102(7) 0.0182(7) 0.0163(7) -0.0011(6) -0.0008(5) -0.0001(6)
C13 0.0169(8) 0.0211(8) 0.0177(7) -0.0020(6) 0.0004(6) 0.0014(6)
N3 0.0130(6) 0.0147(7) 0.0185(6) 0.0020(5) 0.0002(5) -0.0001(5)
C10 0.0312(9) 0.0169(9) 0.0218(8) 0.0030(7) 0.0056(7) 0.0004(7)
C16 0.0150(8) 0.0179(8) 0.0318(9) 0.0071(7) -0.0028(7) -0.0024(6)
C11 0.0180(8) 0.0190(8) 0.0182(7) 0.0000(6) 0.0027(6) -0.0029(6)
C20 0.0184(8) 0.0256(9) 0.0249(8) 0.0064(7) -0.0076(6) 0.0017(7)
C8 0.0160(8) 0.0327(10) 0.0217(8) 0.0036(7) 0.0010(6) 0.0036(7)
C21 0.0314(9) 0.0238(9) 0.0167(8) 0.0021(7) -0.0049(7) 0.0002(7)
C12 0.0227(9) 0.0189(9) 0.0240(8) 0.0056(7) 0.0036(7) 0.0014(6)
C22 0.0250(8) 0.0213(8) 0.0180(8) 0.0054(7) 0.0014(6) -0.0004(6)
C9 0.0269(9) 0.0253(9) 0.0176(8) 0.0063(7) 0.0054(6) 0.0116(7)

_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
Fe C18 2.0432(16) . ?
Fe C19 2.0496(16) . ?
Fe C15 2.0371(15) . ?
Fe C14 2.0429(15) . ?
Fe C17 2.0495(16) . ?
Fe C23 2.0494(16) . ?
Fe C16 2.0472(17) . ?
Fe C20 2.0457(16) . ?
Fe C21 2.0448(17) . ?
Fe C22 2.0454(16) . ?
P2 O1 1.6085(11) . ?
P2 O2 1.4753(11) . ?
P2 C14 1.7663(16) . ?
P2 N3 1.6509(13) . ?
O1 C5 1.4701(18) . ?
C18 C14 1.433(2) . ?
C18 C17 1.420(2) . ?
C18 H18 0.932(9) . ?
C4 C5 1.548(2) . ?
C4 C13 1.514(2) . ?
C4 N3 1.4753(19) . ?
C4 H4 0.976(9) . ?
C19 C23 1.423(2) . ?
C19 C20 1.415(2) . ?
C19 H19 0.928(9) . ?
C15 C14 1.444(2) . ?
C15 C16 1.417(2) . ?
C15 H15 0.922(9) . ?
C6 C7 1.396(2) . ?
C6 C5 1.495(2) . ?
C6 C11 1.388(2) . ?
C17 C16 1.424(2) . ?
C17 H17 0.938(9) . ?
C23 C22 1.418(2) . ?
C23 H23 0.923(10) . ?
C7 C8 1.386(2) . ?
C7 H7 0.917(10) . ?
C5 H5 0.979(9) . ?
C13 H13A 0.979(9) . ?
C13 H13C 0.975(19) . ?
C13 H13B 0.980(9) . ?
N3 C12 1.444(2) . ?
C10 C11 1.391(2) . ?
C10 C9 1.383(3) . ?
C10 H10 0.920(10) . ?
C16 H16 0.929(9) . ?
C11 H11 0.929(9) . ?
C20 C21 1.427(2) . ?
C20 H20 0.920(10) . ?
C8 C9 1.388(3) . ?
C8 H8 0.922(10) . ?
C21 C22 1.413(2) . ?
C21 H21 0.936(9) . ?
C12 H12B 0.972(9) . ?
C12 H12A 0.972(9) . ?
C12 H12C 0.979(9) . ?
C22 H22 0.929(9) . ?
C9 H9 0.916(10) . ?

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
C18 Fe C19 167.20(7) . . ?
C18 Fe C17 40.61(6) . . ?
C18 Fe C23 129.76(7) . . ?
C18 Fe C16 68.59(7) . . ?
C18 Fe C20 151.73(7) . . ?
C18 Fe C21 118.74(7) . . ?
C18 Fe C22 109.54(7) . . ?
C15 Fe C18 69.17(7) . . ?
C15 Fe C19 107.28(7) . . ?
C15 Fe C14 41.47(6) . . ?
C15 Fe C17 68.65(7) . . ?
C15 Fe C23 120.97(6) . . ?
C15 Fe C16 40.61(7) . . ?
C15 Fe C20 124.68(7) . . ?
C15 Fe C21 161.85(7) . . ?
C15 Fe C22 156.19(7) . . ?
C14 Fe C18 41.07(6) . . ?
C14 Fe C19 128.32(6) . . ?
C14 Fe C17 68.78(6) . . ?
C14 Fe C23 110.67(6) . . ?
C14 Fe C16 68.92(6) . . ?
C14 Fe C20 164.29(6) . . ?
C14 Fe C21 154.50(7) . . ?
C14 Fe C22 121.73(7) . . ?
C17 Fe C19 150.84(7) . . ?
C17 Fe C23 165.84(7) . . ?
C23 Fe C19 40.64(7) . . ?
C16 Fe C19 117.29(7) . . ?
C16 Fe C17 40.68(7) . . ?
C16 Fe C23 153.31(7) . . ?
C20 Fe C19 40.43(7) . . ?
C20 Fe C17 116.60(7) . . ?
C20 Fe C23 67.97(7) . . ?
C20 Fe C16 104.92(7) . . ?
C21 Fe C19 68.52(7) . . ?
C21 Fe C17 105.93(7) . . ?
C21 Fe C23 68.13(7) . . ?
C21 Fe C16 124.23(7) . . ?
C21 Fe C20 40.83(7) . . ?
C21 Fe C22 40.43(7) . . ?
C22 Fe C19 68.43(7) . . ?
C22 Fe C17 126.81(7) . . ?
C22 Fe C23 40.53(7) . . ?
C22 Fe C16 162.76(7) . . ?
C22 Fe C20 68.18(7) . . ?
O1 P2 C14 103.98(7) . . ?
O1 P2 N3 95.16(6) . . ?
O2 P2 O1 116.01(7) . . ?
O2 P2 C14 111.86(7) . . ?
O2 P2 N3 117.33(7) . . ?
N3 P2 C14 110.74(7) . . ?
C5 O1 P2 109.48(9) . . ?
Fe C18 H18 127.6(10) . . ?
C14 C18 Fe 69.45(9) . . ?
C14 C18 H18 122.2(11) . . ?
C17 C18 Fe 69.94(9) . . ?
C17 C18 C14 108.21(14) . . ?
C17 C18 H18 129.6(11) . . ?
C5 C4 H4 110.7(9) . . ?
C13 C4 C5 114.64(13) . . ?
C13 C4 H4 107.1(9) . . ?
N3 C4 C5 102.52(11) . . ?
N3 C4 C13 111.91(12) . . ?
N3 C4 H4 109.9(10) . . ?
Fe C19 H19 126.3(12) . . ?
C23 C19 Fe 69.67(9) . . ?
C23 C19 H19 130.3(12) . . ?
C20 C19 Fe 69.64(10) . . ?
C20 C19 C23 107.50(15) . . ?
C20 C19 H19 122.2(12) . . ?
Fe C15 H15 129.2(11) . . ?
C14 C15 Fe 69.48(8) . . ?
C14 C15 H15 122.9(11) . . ?
C16 C15 Fe 70.08(9) . . ?
C16 C15 C14 107.93(14) . . ?
C16 C15 H15 129.0(11) . . ?
P2 C14 Fe 127.21(8) . . ?
C18 C14 Fe 69.48(9) . . ?
C18 C14 P2 127.40(12) . . ?
C18 C14 C15 107.20(13) . . ?
C15 C14 Fe 69.05(8) . . ?
C15 C14 P2 125.40(12) . . ?
C7 C6 C5 118.22(14) . . ?
C11 C6 C7 119.03(15) . . ?
C11 C6 C5 122.74(14) . . ?
Fe C17 H17 121.7(11) . . ?
C18 C17 Fe 69.46(9) . . ?
C18 C17 C16 108.26(15) . . ?
C18 C17 H17 120.9(11) . . ?
C16 C17 Fe 69.57(10) . . ?
C16 C17 H17 130.6(12) . . ?
Fe C23 H23 121.5(13) . . ?
C19 C23 Fe 69.69(9) . . ?
C19 C23 H23 128.2(13) . . ?
C22 C23 Fe 69.58(9) . . ?
C22 C23 C19 108.25(15) . . ?
C22 C23 H23 123.2(13) . . ?
C6 C7 H7 116.8(15) . . ?
C8 C7 C6 120.45(16) . . ?
C8 C7 H7 122.5(15) . . ?
O1 C5 C4 104.24(11) . . ?
O1 C5 C6 110.31(12) . . ?
O1 C5 H5 108.5(10) . . ?
C4 C5 H5 109.5(9) . . ?
C6 C5 C4 116.39(13) . . ?
C6 C5 H5 107.7(10) . . ?
C4 C13 H13A 109.7(10) . . ?
C4 C13 H13C 111.5(11) . . ?
C4 C13 H13B 114.8(13) . . ?
H13A C13 H13C 109.8(15) . . ?
H13A C13 H13B 105.4(15) . . ?
H13C C13 H13B 105.4(16) . . ?
C4 N3 P2 112.90(10) . . ?
C12 N3 P2 124.51(11) . . ?
C12 N3 C4 118.53(13) . . ?
C11 C10 H10 121.4(13) . . ?
C9 C10 C11 120.26(16) . . ?
C9 C10 H10 118.3(13) . . ?
Fe C16 H16 131.0(13) . . ?
C15 C16 Fe 69.31(9) . . ?
C15 C16 C17 108.40(14) . . ?
C15 C16 H16 123.7(12) . . ?
C17 C16 Fe 69.75(10) . . ?
C17 C16 H16 127.6(12) . . ?
C6 C11 C10 120.41(15) . . ?
C6 C11 H11 118.6(11) . . ?
C10 C11 H11 121.0(11) . . ?
Fe C20 H20 125.0(12) . . ?
C19 C20 Fe 69.93(9) . . ?
C19 C20 C21 108.39(15) . . ?
C19 C20 H20 129.1(12) . . ?
C21 C20 Fe 69.55(9) . . ?
C21 C20 H20 122.5(12) . . ?
C7 C8 C9 120.11(16) . . ?
C7 C8 H8 117.6(13) . . ?
C9 C8 H8 122.3(13) . . ?
Fe C21 H21 125.3(11) . . ?
C20 C21 Fe 69.62(9) . . ?
C20 C21 H21 126.6(12) . . ?
C22 C21 Fe 69.81(10) . . ?
C22 C21 C20 107.68(15) . . ?
C22 C21 H21 125.8(12) . . ?
N3 C12 H12B 110.2(11) . . ?
N3 C12 H12A 114.2(12) . . ?
N3 C12 H12C 112.2(13) . . ?
H12B C12 H12A 108.4(16) . . ?
H12B C12 H12C 109.8(17) . . ?
H12A C12 H12C 101.6(18) . . ?
Fe C22 H22 123.1(13) . . ?
C23 C22 Fe 69.88(9) . . ?
C23 C22 H22 124.6(13) . . ?
C21 C22 Fe 69.76(10) . . ?
C21 C22 C23 108.17(15) . . ?
C21 C22 H22 127.1(13) . . ?
C10 C9 C8 119.74(16) . . ?
C10 C9 H9 119.7(13) . . ?
C8 C9 H9 120.5(13) . . ?

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
Fe C18 C14 P2 121.78(13) . . . . ?
Fe C18 C14 C15 -58.97(10) . . . . ?
Fe C18 C17 C16 58.93(12) . . . . ?
Fe C19 C23 C22 -59.09(11) . . . . ?
Fe C19 C20 C21 59.11(12) . . . . ?
Fe C15 C14 P2 -121.50(12) . . . . ?
Fe C15 C14 C18 59.24(11) . . . . ?
Fe C15 C16 C17 -58.97(12) . . . . ?
Fe C17 C16 C15 58.70(12) . . . . ?
Fe C23 C22 C21 -59.47(12) . . . . ?
Fe C20 C21 C22 59.68(12) . . . . ?
Fe C21 C22 C23 59.55(11) . . . . ?
P2 O1 C5 C4 40.66(13) . . . . ?
P2 O1 C5 C6 166.32(10) . . . . ?
O1 P2 C14 Fe 173.95(9) . . . . ?
O1 P2 C14 C18 82.43(15) . . . . ?
O1 P2 C14 C15 -96.68(14) . . . . ?
O1 P2 N3 C4 1.35(11) . . . . ?
O1 P2 N3 C12 158.22(13) . . . . ?
C18 Fe C19 C23 -45.9(4) . . . . ?
C18 Fe C19 C20 -164.5(3) . . . . ?
C18 Fe C15 C14 -38.03(9) . . . . ?
C18 Fe C15 C16 81.00(10) . . . . ?
C18 Fe C14 P2 -122.01(15) . . . . ?
C18 Fe C14 C15 118.77(13) . . . . ?
C18 Fe C17 C16 -119.77(14) . . . . ?
C18 Fe C23 C19 168.07(10) . . . . ?
C18 Fe C23 C22 -72.33(12) . . . . ?
C18 Fe C16 C15 -82.57(10) . . . . ?
C18 Fe C16 C17 37.36(10) . . . . ?
C18 Fe C20 C19 172.83(13) . . . . ?
C18 Fe C20 C21 53.19(18) . . . . ?
C18 Fe C21 C20 -154.38(10) . . . . ?
C18 Fe C21 C22 86.82(11) . . . . ?
C18 Fe C22 C23 128.99(10) . . . . ?
C18 Fe C22 C21 -111.73(10) . . . . ?
C18 C17 C16 Fe -58.86(12) . . . . ?
C18 C17 C16 C15 -0.16(19) . . . . ?
C19 Fe C18 C14 -37.7(4) . . . . ?
C19 Fe C18 C17 -157.2(3) . . . . ?
C19 Fe C15 C14 128.95(9) . . . . ?
C19 Fe C15 C16 -112.01(10) . . . . ?
C19 Fe C14 P2 48.04(14) . . . . ?
C19 Fe C14 C18 170.05(10) . . . . ?
C19 Fe C14 C15 -71.18(12) . . . . ?
C19 Fe C17 C18 169.86(13) . . . . ?
C19 Fe C17 C16 50.09(18) . . . . ?
C19 Fe C23 C22 119.61(14) . . . . ?
C19 Fe C16 C15 84.94(11) . . . . ?
C19 Fe C16 C17 -155.13(10) . . . . ?
C19 Fe C20 C21 -119.64(15) . . . . ?
C19 Fe C21 C20 37.28(10) . . . . ?
C19 Fe C21 C22 -81.53(11) . . . . ?
C19 Fe C22 C23 -37.51(10) . . . . ?
C19 Fe C22 C21 81.77(11) . . . . ?
C19 C23 C22 Fe 59.15(11) . . . . ?
C19 C23 C22 C21 -0.32(19) . . . . ?
C19 C20 C21 Fe -59.35(12) . . . . ?
C19 C20 C21 C22 0.33(19) . . . . ?
C15 Fe C18 C14 38.39(9) . . . . ?
C15 Fe C18 C17 -81.10(11) . . . . ?
C15 Fe C19 C23 -117.72(10) . . . . ?
C15 Fe C19 C20 123.62(10) . . . . ?
C15 Fe C14 P2 119.22(14) . . . . ?
C15 Fe C14 C18 -118.77(13) . . . . ?
C15 Fe C17 C18 82.50(11) . . . . ?
C15 Fe C17 C16 -37.27(10) . . . . ?
C15 Fe C23 C19 80.36(11) . . . . ?
C15 Fe C23 C22 -160.03(10) . . . . ?
C15 Fe C16 C17 119.93(14) . . . . ?
C15 Fe C20 C19 -75.22(12) . . . . ?
C15 Fe C20 C21 165.14(10) . . . . ?
C15 Fe C21 C20 -42.6(3) . . . . ?
C15 Fe C21 C22 -161.4(2) . . . . ?
C15 Fe C22 C23 46.5(2) . . . . ?
C15 Fe C22 C21 165.76(15) . . . . ?
O2 P2 O1 C5 98.36(10) . . . . ?
O2 P2 C14 Fe -60.12(12) . . . . ?
O2 P2 C14 C18 -151.64(13) . . . . ?
O2 P2 C14 C15 29.25(15) . . . . ?
O2 P2 N3 C4 -121.49(11) . . . . ?
O2 P2 N3 C12 35.38(15) . . . . ?
C14 Fe C18 C17 -119.48(14) . . . . ?
C14 Fe C19 C23 -76.69(12) . . . . ?
C14 Fe C19 C20 164.65(10) . . . . ?
C14 Fe C15 C16 119.04(14) . . . . ?
C14 Fe C17 C18 37.84(9) . . . . ?
C14 Fe C17 C16 -81.93(10) . . . . ?
C14 Fe C23 C19 125.32(10) . . . . ?
C14 Fe C23 C22 -115.08(10) . . . . ?
C14 Fe C16 C15 -38.35(9) . . . . ?
C14 Fe C16 C17 81.57(10) . . . . ?
C14 Fe C20 C19 -50.1(3) . . . . ?
C14 Fe C20 C21 -169.7(2) . . . . ?
C14 Fe C21 C20 173.57(14) . . . . ?
C14 Fe C21 C22 54.76(19) . . . . ?
C14 Fe C22 C23 85.14(11) . . . . ?
C14 Fe C22 C21 -155.58(10) . . . . ?
C14 P2 O1 C5 -138.39(10) . . . . ?
C14 P2 N3 C4 108.42(11) . . . . ?
C14 P2 N3 C12 -94.71(14) . . . . ?
C14 C18 C17 Fe -59.10(11) . . . . ?
C14 C18 C17 C16 -0.17(19) . . . . ?
C14 C15 C16 Fe 59.39(10) . . . . ?
C14 C15 C16 C17 0.42(18) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C17 Fe C18 C14 119.48(14) . . . . ?
C17 Fe C19 C23 165.29(13) . . . . ?
C17 Fe C19 C20 46.63(18) . . . . ?
C17 Fe C15 C14 -81.69(10) . . . . ?
C17 Fe C15 C16 37.34(10) . . . . ?
C17 Fe C14 P2 -159.44(12) . . . . ?
C17 Fe C14 C18 -37.43(9) . . . . ?
C17 Fe C14 C15 81.35(10) . . . . ?
C17 Fe C23 C19 -149.6(3) . . . . ?
C17 Fe C23 C22 -30.0(3) . . . . ?
C17 Fe C16 C15 -119.93(14) . . . . ?
C17 Fe C20 C19 -156.67(10) . . . . ?
C17 Fe C20 C21 83.69(12) . . . . ?
C17 Fe C21 C20 -112.44(11) . . . . ?
C17 Fe C21 C22 128.75(10) . . . . ?
C17 Fe C22 C23 171.21(10) . . . . ?
C17 Fe C22 C21 -69.51(12) . . . . ?
C17 C18 C14 Fe 59.40(11) . . . . ?
C17 C18 C14 P2 -178.81(12) . . . . ?
C17 C18 C14 C15 0.43(18) . . . . ?
C23 Fe C18 C14 -75.18(12) . . . . ?
C23 Fe C18 C17 165.34(10) . . . . ?
C23 Fe C19 C20 -118.66(14) . . . . ?
C23 Fe C15 C14 86.70(11) . . . . ?
C23 Fe C15 C16 -154.27(10) . . . . ?
C23 Fe C14 P2 5.40(12) . . . . ?
C23 Fe C14 C18 127.41(10) . . . . ?
C23 Fe C14 C15 -113.82(10) . . . . ?
C23 Fe C17 C18 -52.7(3) . . . . ?
C23 Fe C17 C16 -172.4(2) . . . . ?
C23 Fe C16 C15 55.97(18) . . . . ?
C23 Fe C16 C17 175.89(13) . . . . ?
C23 Fe C20 C19 38.06(10) . . . . ?
C23 Fe C20 C21 -81.59(11) . . . . ?
C23 Fe C21 C20 81.16(11) . . . . ?
C23 Fe C21 C22 -37.65(10) . . . . ?
C23 Fe C22 C21 119.28(14) . . . . ?
C23 C19 C20 Fe -59.63(11) . . . . ?
C23 C19 C20 C21 -0.52(19) . . . . ?
C7 C6 C5 O1 164.19(13) . . . . ?
C7 C6 C5 C4 -77.36(18) . . . . ?
C7 C6 C11 C10 -0.2(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C5 C4 N3 P2 21.12(14) . . . . ?
C5 C4 N3 C12 -137.26(14) . . . . ?
C5 C6 C7 C8 179.40(14) . . . . ?
C5 C6 C11 C10 -179.25(15) . . . . ?
C13 C4 C5 O1 84.58(15) . . . . ?
C13 C4 C5 C6 -37.14(18) . . . . ?
C13 C4 N3 P2 -102.22(13) . . . . ?
C13 C4 N3 C12 99.40(16) . . . . ?
N3 P2 O1 C5 -25.49(10) . . . . ?
N3 P2 C14 Fe 72.80(11) . . . . ?
N3 P2 C14 C18 -18.72(16) . . . . ?
N3 P2 C14 C15 162.16(13) . . . . ?
N3 C4 C5 O1 -36.91(14) . . . . ?
N3 C4 C5 C6 -158.63(12) . . . . ?
C16 Fe C18 C14 82.06(10) . . . . ?
C16 Fe C18 C17 -37.43(10) . . . . ?
C16 Fe C19 C23 -160.48(10) . . . . ?
C16 Fe C19 C20 80.86(11) . . . . ?
C16 Fe C15 C14 -119.04(14) . . . . ?
C16 Fe C14 P2 156.80(12) . . . . ?
C16 Fe C14 C18 -81.19(10) . . . . ?
C16 Fe C14 C15 37.58(10) . . . . ?
C16 Fe C17 C18 119.77(14) . . . . ?
C16 Fe C23 C19 41.38(19) . . . . ?
C16 Fe C23 C22 160.99(14) . . . . ?
C16 Fe C20 C19 -114.77(11) . . . . ?
C16 Fe C20 C21 125.59(11) . . . . ?
C16 Fe C21 C20 -71.88(12) . . . . ?
C16 Fe C21 C22 169.31(10) . . . . ?
C16 Fe C22 C23 -150.4(2) . . . . ?
C16 Fe C22 C21 -31.1(3) . . . . ?
C16 C15 C14 Fe -59.77(11) . . . . ?
C16 C15 C14 P2 178.74(12) . . . . ?
C16 C15 C14 C18 -0.53(17) . . . . ?
C11 C6 C7 C8 0.3(2) . . . . ?
C11 C6 C5 O1 -16.8(2) . . . . ?
C11 C6 C5 C4 101.70(17) . . . . ?
C11 C10 C9 C8 -0.3(3) . . . . ?
C20 Fe C18 C14 163.70(13) . . . . ?
C20 Fe C18 C17 44.21(18) . . . . ?
C20 Fe C19 C23 118.66(14) . . . . ?
C20 Fe C15 C14 170.00(9) . . . . ?
C20 Fe C15 C16 -70.96(12) . . . . ?
C20 Fe C14 P2 87.4(3) . . . . ?
C20 Fe C14 C18 -150.6(2) . . . . ?
C20 Fe C14 C15 -31.8(3) . . . . ?
C20 Fe C17 C18 -158.32(10) . . . . ?
C20 Fe C17 C16 81.90(11) . . . . ?
C20 Fe C23 C19 -37.87(10) . . . . ?
C20 Fe C23 C22 81.74(11) . . . . ?
C20 Fe C16 C15 126.44(10) . . . . ?
C20 Fe C16 C17 -113.63(10) . . . . ?
C20 Fe C21 C22 -118.81(14) . . . . ?
C20 Fe C22 C23 -81.17(11) . . . . ?
C20 Fe C22 C21 38.11(10) . . . . ?
C20 C19 C23 Fe 59.61(11) . . . . ?
C20 C19 C23 C22 0.52(18) . . . . ?
C20 C21 C22 Fe -59.55(12) . . . . ?
C20 C21 C22 C23 -0.01(19) . . . . ?
C21 Fe C18 C14 -159.65(9) . . . . ?
C21 Fe C18 C17 80.87(12) . . . . ?
C21 Fe C19 C23 81.02(10) . . . . ?
C21 Fe C19 C20 -37.64(10) . . . . ?
C21 Fe C15 C14 -157.4(2) . . . . ?
C21 Fe C15 C16 -38.4(3) . . . . ?
C21 Fe C14 P2 -76.91(19) . . . . ?
C21 Fe C14 C18 45.10(19) . . . . ?
C21 Fe C14 C15 163.87(14) . . . . ?
C21 Fe C17 C18 -115.80(10) . . . . ?
C21 Fe C17 C16 124.42(11) . . . . ?
C21 Fe C23 C19 -82.06(10) . . . . ?
C21 Fe C23 C22 37.55(10) . . . . ?
C21 Fe C16 C15 166.46(10) . . . . ?
C21 Fe C16 C17 -73.61(12) . . . . ?
C21 Fe C20 C19 119.64(15) . . . . ?
C21 Fe C22 C23 -119.28(14) . . . . ?
C22 Fe C18 C14 -116.25(10) . . . . ?
C22 Fe C18 C17 124.27(11) . . . . ?
C22 Fe C19 C23 37.41(10) . . . . ?
C22 Fe C19 C20 -81.25(11) . . . . ?
C22 Fe C15 C14 53.4(2) . . . . ?
C22 Fe C15 C16 172.39(15) . . . . ?
C22 Fe C14 P2 -38.39(13) . . . . ?
C22 Fe C14 C18 83.62(11) . . . . ?
C22 Fe C14 C15 -157.61(10) . . . . ?
C22 Fe C17 C18 -76.62(12) . . . . ?
C22 Fe C17 C16 163.60(10) . . . . ?
C22 Fe C23 C19 -119.61(14) . . . . ?
C22 Fe C16 C15 -169.6(2) . . . . ?
C22 Fe C16 C17 -49.7(3) . . . . ?
C22 Fe C20 C19 81.91(11) . . . . ?
C22 Fe C20 C21 -37.74(10) . . . . ?
C22 Fe C21 C20 118.81(14) . . . . ?
C9 C10 C11 C6 0.2(2) . . . . ?

_audit_update_record             
;
2007-08-06 # Formatted by publCIF
;

# Attachment 'lnm42_jb.cif'

data_lnm42
_database_code_depnum_ccdc_archive 'CCDC 863871'
#TrackingRef 'lnm42_jb.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Fe N O2 P'
_chemical_formula_sum            'C20 H22 Fe N O2 P'
_chemical_compound_source        'synthesis as described'
_chemical_formula_weight         395.21
_chemical_absolute_configuration rmad

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'
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   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   5.8170(3)
_cell_length_b                   12.8442(7)
_cell_length_c                   23.6728(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1768.71(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7902
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      2.6

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_T_max  0.7522

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean 8.2632
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.1
_diffrn_reflns_number            17933
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         30.51
_reflns_number_total             5386
_reflns_number_gt                4949
_reflns_threshold_expression     >2\s(I)
_diffrn_orient_matrix_UB_11      0.0036964142
_diffrn_orient_matrix_UB_12      0.0330105662
_diffrn_orient_matrix_UB_13      -0.0239885337
_diffrn_orient_matrix_UB_21      0.1095074508
_diffrn_orient_matrix_UB_22      -0.0202630069
_diffrn_orient_matrix_UB_23      -0.0072179419
_diffrn_orient_matrix_UB_31      -0.0535067056
_diffrn_orient_matrix_UB_32      -0.0393614603
_diffrn_orient_matrix_UB_33      -0.0164380486
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -54.00 61.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 0.0000 0.0000 0.0000 115

#__ type_ start__ end____ width___ exp.time_
2 omega -54.00 61.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 90.0000 0.0000 0.0000 115

#__ type_ start__ end____ width___ exp.time_
3 omega -54.00 61.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 180.0000 0.0000 0.0000 115

#__ type_ start__ end____ width___ exp.time_
4 omega -54.00 61.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 270.0000 0.0000 0.0000 115

;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Sep 23 2004,08:58:26)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Sep 23 2004,08:58:26)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Sep 23 2004,08:58:26)
;
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0368P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(10)
_refine_ls_number_reflns         5386
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77208(4) 0.661023(16) 0.720446(8) 0.01543(6) Uani 1 1 d . . .
P1 P 0.67803(7) 0.85117(3) 0.621554(17) 0.01696(9) Uani 1 1 d . . .
N2 N 0.8753(2) 0.83009(11) 0.57355(6) 0.0189(3) Uani 1 1 d . . .
O1 O 0.7110(2) 0.97526(8) 0.62190(5) 0.0225(2) Uani 1 1 d . . .
O11 O 0.4394(2) 0.82004(10) 0.61059(5) 0.0289(3) Uani 1 1 d . . .
C1 C 0.7790(3) 0.80749(11) 0.68803(6) 0.0156(3) Uani 1 1 d . . .
C2 C 0.6480(3) 0.80460(12) 0.73953(7) 0.0189(3) Uani 1 1 d . . .
H2 H 0.4903 0.8224 0.7435 0.023 Uiso 1 1 calc R . .
C3 C 0.7962(3) 0.77038(12) 0.78320(7) 0.0222(3) Uani 1 1 d . . .
H3 H 0.7550 0.7622 0.8218 0.027 Uiso 1 1 calc R . .
C4 C 1.0154(3) 0.75039(13) 0.75991(7) 0.0210(3) Uani 1 1 d . . .
H4 H 1.1454 0.7253 0.7800 0.025 Uiso 1 1 calc R . .
C5 C 1.0085(3) 0.77422(12) 0.70121(7) 0.0176(3) Uani 1 1 d . . .
H5 H 1.1331 0.7690 0.6754 0.021 Uiso 1 1 calc R . .
C6 C 0.6241(4) 0.56322(15) 0.66368(9) 0.0354(5) Uani 1 1 d . . .
H6 H 0.5687 0.5820 0.6273 0.043 Uiso 1 1 calc R . .
C7 C 0.4952(3) 0.56431(14) 0.71450(9) 0.0330(4) Uani 1 1 d . . .
H7 H 0.3382 0.5835 0.7183 0.040 Uiso 1 1 calc R . .
C8 C 0.6421(4) 0.53180(14) 0.75844(9) 0.0302(4) Uani 1 1 d . . .
H8 H 0.6014 0.5256 0.7972 0.036 Uiso 1 1 calc R . .
C9 C 0.8605(3) 0.51006(13) 0.73504(9) 0.0305(4) Uani 1 1 d . . .
H9 H 0.9918 0.4866 0.7552 0.037 Uiso 1 1 calc R . .
C10 C 0.8492(4) 0.52942(14) 0.67641(9) 0.0328(5) Uani 1 1 d . . .
H10 H 0.9714 0.5212 0.6502 0.039 Uiso 1 1 calc R . .
C11 C 0.9406(3) 1.00134(12) 0.60217(7) 0.0178(3) Uani 1 1 d . . .
H11 H 1.0516 0.9858 0.6333 0.021 Uiso 1 1 calc R . .
C12 C 0.9876(3) 0.92510(12) 0.55350(6) 0.0179(3) Uani 1 1 d . . .
H12 H 1.1569 0.9128 0.5503 0.022 Uiso 1 1 calc R . .
C21 C 0.9471(4) 0.72931(14) 0.55195(8) 0.0262(4) Uani 1 1 d . . .
H21A H 0.9222 0.7269 0.5110 0.039 Uiso 1 1 calc R . .
H21B H 0.8569 0.6743 0.5702 0.039 Uiso 1 1 calc R . .
H21C H 1.1106 0.7187 0.5601 0.039 Uiso 1 1 calc R . .
C111 C 0.9539(3) 1.11598(13) 0.58935(7) 0.0200(3) Uani 1 1 d . . .
C112 C 1.1513(3) 1.15546(14) 0.56437(7) 0.0253(3) Uani 1 1 d . . .
H112 H 1.2736 1.1098 0.5547 0.030 Uiso 1 1 calc R . .
C113 C 1.1713(4) 1.26173(15) 0.55337(7) 0.0318(4) Uani 1 1 d . . .
H113 H 1.3052 1.2883 0.5355 0.038 Uiso 1 1 calc R . .
C114 C 0.9951(4) 1.32823(14) 0.56867(8) 0.0311(4) Uani 1 1 d . . .
H114 H 1.0094 1.4009 0.5620 0.037 Uiso 1 1 calc R . .
C115 C 0.7982(4) 1.28947(13) 0.59365(7) 0.0292(4) Uani 1 1 d . . .
H115 H 0.6774 1.3355 0.6040 0.035 Uiso 1 1 calc R . .
C116 C 0.7767(3) 1.18330(12) 0.60373(7) 0.0237(3) Uani 1 1 d . . .
H116 H 0.6403 1.1568 0.6205 0.028 Uiso 1 1 calc R . .
C121 C 0.8935(4) 0.95932(14) 0.49670(7) 0.0285(4) Uani 1 1 d . . .
H12A H 0.9026 0.9013 0.4699 0.043 Uiso 1 1 calc R . .
H12B H 0.9842 1.0180 0.4825 0.043 Uiso 1 1 calc R . .
H12C H 0.7327 0.9808 0.5010 0.043 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 0.01760(11) 0.01093(9) 0.01775(10) 0.00151(7) 0.00039(8) -0.00103(8)
P1 0.01449(18) 0.01757(18) 0.01881(18) 0.00508(14) 0.00160(14) 0.00179(15)
N2 0.0198(7) 0.0174(6) 0.0197(6) 0.0004(5) 0.0045(5) 0.0002(5)
O1 0.0243(6) 0.0165(5) 0.0266(6) 0.0064(4) 0.0109(5) 0.0057(5)
O11 0.0172(6) 0.0388(8) 0.0307(7) 0.0108(6) -0.0026(5) -0.0005(5)
C1 0.0177(7) 0.0108(6) 0.0181(7) 0.0016(5) 0.0042(6) -0.0023(6)
C2 0.0230(8) 0.0110(6) 0.0227(8) -0.0006(5) 0.0060(6) 0.0006(6)
C3 0.0316(9) 0.0196(7) 0.0155(7) 0.0007(5) 0.0010(7) -0.0027(7)
C4 0.0236(8) 0.0200(7) 0.0196(7) 0.0011(6) -0.0058(7) -0.0050(7)
C5 0.0175(8) 0.0161(7) 0.0190(7) 0.0007(6) -0.0003(6) -0.0023(6)
C6 0.0489(13) 0.0234(9) 0.0341(11) -0.0032(8) -0.0124(9) -0.0112(9)
C7 0.0220(9) 0.0195(8) 0.0576(13) -0.0013(8) -0.0013(9) -0.0065(7)
C8 0.0359(11) 0.0179(8) 0.0368(10) 0.0058(7) 0.0071(8) -0.0097(7)
C9 0.0324(10) 0.0132(7) 0.0460(12) 0.0059(7) -0.0035(8) 0.0000(7)
C10 0.0415(12) 0.0178(8) 0.0389(11) -0.0110(8) 0.0128(9) -0.0034(8)
C11 0.0188(8) 0.0184(7) 0.0161(7) 0.0026(6) 0.0016(6) 0.0013(6)
C12 0.0169(7) 0.0197(7) 0.0172(7) 0.0015(6) 0.0024(6) -0.0005(6)
C21 0.0295(10) 0.0215(8) 0.0277(9) -0.0037(6) 0.0048(8) 0.0009(7)
C111 0.0273(9) 0.0183(7) 0.0142(7) 0.0007(5) -0.0013(6) -0.0025(6)
C112 0.0269(9) 0.0248(8) 0.0240(8) -0.0013(7) 0.0011(6) -0.0062(8)
C113 0.0441(12) 0.0294(9) 0.0220(8) 0.0010(7) 0.0027(8) -0.0136(9)
C114 0.0502(12) 0.0188(8) 0.0243(8) 0.0005(7) -0.0023(8) -0.0115(9)
C115 0.0419(12) 0.0192(8) 0.0265(8) -0.0011(6) -0.0011(9) 0.0004(8)
C116 0.0285(9) 0.0211(7) 0.0214(7) 0.0020(5) -0.0001(7) -0.0007(7)
C121 0.0395(11) 0.0278(9) 0.0184(8) 0.0040(7) -0.0023(7) -0.0029(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 C6 2.0309(19) . ?
Fe1 C2 2.0313(15) . ?
Fe1 C1 2.0322(14) . ?
Fe1 C8 2.0335(18) . ?
Fe1 C9 2.0356(17) . ?
Fe1 C10 2.0360(18) . ?
Fe1 C7 2.0389(19) . ?
Fe1 C4 2.0477(17) . ?
Fe1 C3 2.0493(16) . ?
Fe1 C5 2.0524(16) . ?
P1 O11 1.4675(14) . ?
P1 O1 1.6054(12) . ?
P1 N2 1.6375(14) . ?
P1 C1 1.7710(16) . ?
N2 C21 1.453(2) . ?
N2 C12 1.463(2) . ?
O1 C11 1.454(2) . ?
C1 C5 1.436(2) . ?
C1 C2 1.438(2) . ?
C2 C3 1.416(2) . ?
C3 C4 1.413(3) . ?
C4 C5 1.423(2) . ?
C6 C10 1.412(3) . ?
C6 C7 1.418(3) . ?
C7 C8 1.409(3) . ?
C8 C9 1.414(3) . ?
C9 C10 1.412(3) . ?
C11 C111 1.505(2) . ?
C11 C12 1.537(2) . ?
C12 C121 1.517(2) . ?
C111 C112 1.388(2) . ?
C111 C116 1.388(2) . ?
C112 C113 1.394(3) . ?
C113 C114 1.383(3) . ?
C114 C115 1.382(3) . ?
C115 C116 1.390(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
C6 Fe1 C2 123.92(8) . . ?
C6 Fe1 C1 109.34(7) . . ?
C2 Fe1 C1 41.46(6) . . ?
C6 Fe1 C8 68.30(9) . . ?
C2 Fe1 C8 120.70(8) . . ?
C1 Fe1 C8 158.43(7) . . ?
C6 Fe1 C9 68.29(8) . . ?
C2 Fe1 C9 156.47(8) . . ?
C1 Fe1 C9 160.20(7) . . ?
C8 Fe1 C9 40.66(8) . . ?
C6 Fe1 C10 40.63(9) . . ?
C2 Fe1 C10 161.07(8) . . ?
C1 Fe1 C10 124.81(7) . . ?
C8 Fe1 C10 68.33(9) . . ?
C9 Fe1 C10 40.57(9) . . ?
C6 Fe1 C7 40.78(9) . . ?
C2 Fe1 C7 106.72(8) . . ?
C1 Fe1 C7 123.62(8) . . ?
C8 Fe1 C7 40.50(8) . . ?
C9 Fe1 C7 68.35(8) . . ?
C10 Fe1 C7 68.47(8) . . ?
C6 Fe1 C4 160.30(9) . . ?
C2 Fe1 C4 68.61(7) . . ?
C1 Fe1 C4 68.88(7) . . ?
C8 Fe1 C4 120.84(8) . . ?
C9 Fe1 C4 106.37(8) . . ?
C10 Fe1 C4 123.14(8) . . ?
C7 Fe1 C4 156.77(8) . . ?
C6 Fe1 C3 158.85(9) . . ?
C2 Fe1 C3 40.61(7) . . ?
C1 Fe1 C3 68.77(6) . . ?
C8 Fe1 C3 105.32(7) . . ?
C9 Fe1 C3 120.83(8) . . ?
C10 Fe1 C3 157.69(8) . . ?
C7 Fe1 C3 121.44(8) . . ?
C4 Fe1 C3 40.34(7) . . ?
C6 Fe1 C5 125.12(8) . . ?
C2 Fe1 C5 69.17(7) . . ?
C1 Fe1 C5 41.16(7) . . ?
C8 Fe1 C5 157.73(8) . . ?
C9 Fe1 C5 122.89(7) . . ?
C10 Fe1 C5 109.08(7) . . ?
C7 Fe1 C5 161.01(8) . . ?
C4 Fe1 C5 40.63(6) . . ?
C3 Fe1 C5 68.25(7) . . ?
O11 P1 O1 112.61(8) . . ?
O11 P1 N2 119.67(8) . . ?
O1 P1 N2 94.82(7) . . ?
O11 P1 C1 112.61(8) . . ?
O1 P1 C1 105.68(7) . . ?
N2 P1 C1 109.39(8) . . ?
C21 N2 C12 120.02(13) . . ?
C21 N2 P1 126.37(12) . . ?
C12 N2 P1 113.58(11) . . ?
C11 O1 P1 109.69(10) . . ?
C5 C1 C2 107.51(14) . . ?
C5 C1 P1 126.56(12) . . ?
C2 C1 P1 125.84(13) . . ?
C5 C1 Fe1 70.18(8) . . ?
C2 C1 Fe1 69.24(8) . . ?
P1 C1 Fe1 128.48(8) . . ?
C3 C2 C1 107.71(15) . . ?
C3 C2 Fe1 70.38(9) . . ?
C1 C2 Fe1 69.30(8) . . ?
C4 C3 C2 108.72(14) . . ?
C4 C3 Fe1 69.77(9) . . ?
C2 C3 Fe1 69.01(9) . . ?
C3 C4 C5 108.46(15) . . ?
C3 C4 Fe1 69.89(10) . . ?
C5 C4 Fe1 69.86(9) . . ?
C4 C5 C1 107.58(15) . . ?
C4 C5 Fe1 69.51(10) . . ?
C1 C5 Fe1 68.66(9) . . ?
C10 C6 C7 108.22(18) . . ?
C10 C6 Fe1 69.88(11) . . ?
C7 C6 Fe1 69.92(11) . . ?
C8 C7 C6 107.60(18) . . ?
C8 C7 Fe1 69.54(11) . . ?
C6 C7 Fe1 69.31(11) . . ?
C7 C8 C9 108.32(18) . . ?
C7 C8 Fe1 69.96(11) . . ?
C9 C8 Fe1 69.75(10) . . ?
C10 C9 C8 107.97(18) . . ?
C10 C9 Fe1 69.73(10) . . ?
C8 C9 Fe1 69.59(11) . . ?
C9 C10 C6 107.89(19) . . ?
C9 C10 Fe1 69.70(11) . . ?
C6 C10 Fe1 69.49(11) . . ?
O1 C11 C111 109.72(13) . . ?
O1 C11 C12 104.92(13) . . ?
C111 C11 C12 117.58(13) . . ?
N2 C12 C121 111.58(14) . . ?
N2 C12 C11 102.05(12) . . ?
C121 C12 C11 114.56(14) . . ?
C112 C111 C116 119.44(16) . . ?
C112 C111 C11 119.07(16) . . ?
C116 C111 C11 121.45(16) . . ?
C111 C112 C113 120.42(18) . . ?
C114 C113 C112 119.60(18) . . ?
C115 C114 C113 120.27(17) . . ?
C114 C115 C116 120.11(19) . . ?
C111 C116 C115 120.14(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.080

#====END