# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_Fe(BuNC)2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H76 Fe N3 O0.50 P2'
_chemical_formula_weight         941.01

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.297(8)
_cell_length_b                   15.284(12)
_cell_length_c                   19.910(19)
_cell_angle_alpha                111.40(2)
_cell_angle_beta                 103.22(3)
_cell_angle_gamma                93.32(5)
_cell_volume                     2805(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1010
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21531
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_av_sigmaI/netI    0.2094
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         27.30
_reflns_number_total             11953
_reflns_number_gt                6213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'

_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11953
_refine_ls_number_parameters     589
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.3412
_refine_ls_wR_factor_gt          0.2826
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.90694(8) 0.47526(6) 0.25369(5) 0.0416(3) Uani 1 1 d . . .
C1 C 0.9496(6) 0.5393(4) 0.1985(3) 0.0469(14) Uani 1 1 d . . .
C2 C 1.0907(7) 0.4725(4) 0.2883(4) 0.0501(15) Uani 1 1 d . . .
P1 P 0.82406(15) 0.33829(11) 0.16525(9) 0.0409(4) Uani 1 1 d . . .
P2 P 0.86571(16) 0.59923(11) 0.33398(9) 0.0452(4) Uani 1 1 d . . .
N1 N 0.8271(4) 0.4145(4) 0.3123(3) 0.0418(11) Uani 1 1 d . . .
C3 C 0.7808(6) 0.2608(4) 0.2058(3) 0.0429(13) Uani 1 1 d . . .
C4 C 0.8305(6) 0.5725(4) 0.4051(3) 0.0445(14) Uani 1 1 d . . .
N2 N 0.9813(6) 0.5855(4) 0.1670(3) 0.0602(15) Uani 1 1 d . . .
C5 C 1.0564(7) 0.6592(5) 0.1532(4) 0.0605(18) Uani 1 1 d . . .
C6 C 1.1232(12) 0.6142(7) 0.0928(7) 0.116(4) Uani 1 1 d . . .
H6 H 1.1821 0.5720 0.1067 0.174 Uiso 1 1 calc R . .
H6A H 1.1771 0.6638 0.0860 0.174 Uiso 1 1 calc R . .
H6B H 1.0542 0.5772 0.0459 0.174 Uiso 1 1 calc R . .
C7 C 0.9587(8) 0.7223(6) 0.1322(5) 0.089(3) Uani 1 1 d . . .
H7 H 1.0063 0.7690 0.1196 0.133 Uiso 1 1 calc R . .
H7A H 0.9228 0.7556 0.1747 0.133 Uiso 1 1 calc R . .
H7B H 0.8841 0.6828 0.0890 0.133 Uiso 1 1 calc R . .
C8 C 1.1577(9) 0.7209(7) 0.2264(6) 0.099(3) Uani 1 1 d . . .
H8 H 1.1984 0.6806 0.2514 0.148 Uiso 1 1 calc R . .
H8A H 1.1119 0.7657 0.2588 0.148 Uiso 1 1 calc R . .
H8B H 1.2284 0.7564 0.2166 0.148 Uiso 1 1 calc R . .
C9 C 1.3564(6) 0.4801(6) 0.3272(4) 0.0608(19) Uani 1 1 d . . .
C10 C 1.4134(8) 0.5447(7) 0.2959(5) 0.085(3) Uani 1 1 d . . .
H10 H 1.3730 0.5205 0.2417 0.127 Uiso 1 1 calc R . .
H10A H 1.5115 0.5468 0.3061 0.127 Uiso 1 1 calc R . .
H10B H 1.3929 0.6089 0.3194 0.127 Uiso 1 1 calc R . .
C11 C 1.4023(8) 0.5142(7) 0.4114(5) 0.090(3) Uani 1 1 d . . .
H11 H 1.3801 0.5781 0.4340 0.136 Uiso 1 1 calc R . .
H11A H 1.5002 0.5162 0.4272 0.136 Uiso 1 1 calc R . .
H11B H 1.3566 0.4705 0.4275 0.136 Uiso 1 1 calc R . .
C12 C 1.3905(8) 0.3808(6) 0.2919(5) 0.083(3) Uani 1 1 d . . .
H12 H 1.3569 0.3396 0.3141 0.125 Uiso 1 1 calc R . .
H12A H 1.4887 0.3842 0.3010 0.125 Uiso 1 1 calc R . .
H12B H 1.3480 0.3546 0.2378 0.125 Uiso 1 1 calc R . .
C13 C 0.7799(5) 0.3141(4) 0.2818(3) 0.0409(13) Uani 1 1 d . . .
C14 C 0.7247(6) 0.2722(4) 0.3240(4) 0.0496(15) Uani 1 1 d . . .
H14 H 0.6950 0.2055 0.3036 0.060 Uiso 1 1 calc R . .
C15 C 0.7134(6) 0.3282(4) 0.3957(4) 0.0508(15) Uani 1 1 d . . .
H15 H 0.6789 0.2995 0.4244 0.061 Uiso 1 1 calc R . .
C16 C 0.7528(6) 0.4244(4) 0.4236(4) 0.0455(14) Uani 1 1 d . . .
H16 H 0.7443 0.4624 0.4718 0.055 Uiso 1 1 calc R . .
C17 C 0.8060(6) 0.4687(5) 0.3824(3) 0.0464(14) Uani 1 1 d . . .
C18 C 0.7956(6) 0.2703(4) 0.0635(3) 0.0413(13) Uani 1 1 d . . .
C19 C 0.8919(6) 0.2112(4) 0.0353(3) 0.0464(14) Uani 1 1 d . . .
C20 C 0.8473(6) 0.1403(5) -0.0372(4) 0.0511(15) Uani 1 1 d . . .
H20 H 0.9083 0.0991 -0.0550 0.061 Uiso 1 1 calc R . .
C21 C 0.7185(6) 0.1267(4) -0.0846(4) 0.0500(15) Uani 1 1 d . . .
C22 C 0.6341(6) 0.1934(4) -0.0590(4) 0.0498(15) Uani 1 1 d . . .
H22 H 0.5499 0.1898 -0.0924 0.060 Uiso 1 1 calc R . .
C23 C 0.6678(6) 0.2642(4) 0.0129(4) 0.0452(14) Uani 1 1 d . . .
C24 C 1.0452(6) 0.2281(4) 0.0775(4) 0.0464(14) Uani 1 1 d . . .
C25 C 1.0710(6) 0.2051(5) 0.1495(4) 0.0560(17) Uani 1 1 d . . .
H25 H 1.1684 0.2124 0.1713 0.084 Uiso 1 1 calc R . .
H25A H 1.0296 0.1396 0.1362 0.084 Uiso 1 1 calc R . .
H25B H 1.0310 0.2490 0.1860 0.084 Uiso 1 1 calc R . .
C26 C 1.1258(6) 0.1667(5) 0.0290(4) 0.0555(17) Uani 1 1 d . . .
H26 H 1.1130 0.1779 -0.0173 0.083 Uiso 1 1 calc R . .
H26A H 1.0947 0.0995 0.0169 0.083 Uiso 1 1 calc R . .
H26B H 1.2218 0.1829 0.0562 0.083 Uiso 1 1 calc R . .
C27 C 1.1017(6) 0.3308(5) 0.0978(4) 0.0547(16) Uani 1 1 d . . .
H27 H 1.0922 0.3430 0.0521 0.082 Uiso 1 1 calc R . .
H27A H 1.1974 0.3433 0.1251 0.082 Uiso 1 1 calc R . .
H27B H 1.0520 0.3726 0.1295 0.082 Uiso 1 1 calc R . .
C28 C 0.6720(7) 0.0430(5) -0.1612(4) 0.0555(17) Uani 1 1 d . . .
C29 C 0.6369(8) -0.0491(5) -0.1488(5) 0.074(2) Uani 1 1 d . . .
H29 H 0.7149 -0.0579 -0.1144 0.111 Uiso 1 1 calc R . .
H29A H 0.6141 -0.1039 -0.1968 0.111 Uiso 1 1 calc R . .
H29B H 0.5597 -0.0437 -0.1273 0.111 Uiso 1 1 calc R . .
C30 C 0.7856(8) 0.0286(5) -0.2026(4) 0.073(2) Uani 1 1 d . . .
H30 H 0.8120 0.0872 -0.2088 0.110 Uiso 1 1 calc R . .
H30A H 0.7521 -0.0236 -0.2519 0.110 Uiso 1 1 calc R . .
H30B H 0.8640 0.0131 -0.1730 0.110 Uiso 1 1 calc R . .
C31 C 0.5447(9) 0.0561(6) -0.2133(5) 0.088(3) Uani 1 1 d . . .
H31 H 0.4689 0.0580 -0.1910 0.132 Uiso 1 1 calc R . .
H31A H 0.5223 0.0029 -0.2622 0.132 Uiso 1 1 calc R . .
H31B H 0.5624 0.1159 -0.2198 0.132 Uiso 1 1 calc R . .
C32 C 0.5675(6) 0.3362(4) 0.0331(4) 0.0485(15) Uani 1 1 d . . .
C33 C 0.4990(7) 0.3239(5) 0.0929(5) 0.069(2) Uani 1 1 d . . .
H33 H 0.4529 0.2583 0.0742 0.103 Uiso 1 1 calc R . .
H33A H 0.4333 0.3678 0.1018 0.103 Uiso 1 1 calc R . .
H33B H 0.5683 0.3378 0.1398 0.103 Uiso 1 1 calc R . .
C34 C 0.4496(7) 0.3212(5) -0.0372(4) 0.068(2) Uani 1 1 d . . .
H34 H 0.4869 0.3210 -0.0783 0.101 Uiso 1 1 calc R . .
H34A H 0.3960 0.3730 -0.0249 0.101 Uiso 1 1 calc R . .
H34B H 0.3918 0.2603 -0.0524 0.101 Uiso 1 1 calc R . .
C35 C 0.6368(6) 0.4410(4) 0.0608(4) 0.0529(16) Uani 1 1 d . . .
H35 H 0.7166 0.4537 0.1028 0.079 Uiso 1 1 d R . .
H35A H 0.5733 0.4842 0.0772 0.079 Uiso 1 1 d R . .
H35B H 0.6642 0.4511 0.0198 0.079 Uiso 1 1 d R . .
C36 C 0.9039(7) 0.7268(4) 0.3564(4) 0.0531(16) Uani 1 1 d . . .
C37 C 1.0230(9) 0.7837(6) 0.4112(4) 0.074(2) Uani 1 1 d . . .
C38 C 1.0535(10) 0.8788(5) 0.4208(4) 0.085(3) Uani 1 1 d . . .
H38 H 1.1351 0.9159 0.4559 0.102 Uiso 1 1 calc R . .
C39 C 0.9674(12) 0.9214(5) 0.3800(5) 0.089(3) Uani 1 1 d . . .
C40 C 0.8496(10) 0.8647(5) 0.3262(5) 0.083(3) Uani 1 1 d . . .
H40 H 0.7909 0.8919 0.2978 0.099 Uiso 1 1 calc R . .
C41 C 0.8171(8) 0.7674(5) 0.3135(4) 0.0628(18) Uani 1 1 d . . .
C42 C 1.1202(9) 0.7406(6) 0.4566(5) 0.094(3) Uani 1 1 d . . .
H42 H 1.0721 0.7150 0.4843 0.141 Uiso 1 1 calc R . .
H42A H 1.1954 0.7900 0.4921 0.141 Uiso 1 1 calc R . .
H42B H 1.1553 0.6893 0.4227 0.141 Uiso 1 1 calc R . .
C43 C 0.6882(7) 0.7091(5) 0.2533(4) 0.069(2) Uani 1 1 d . . .
H43 H 0.7122 0.6656 0.2094 0.103 Uiso 1 1 calc R . .
H43A H 0.6317 0.7521 0.2388 0.103 Uiso 1 1 calc R . .
H43B H 0.6382 0.6723 0.2732 0.103 Uiso 1 1 calc R . .
C44 C 1.0098(15) 1.0265(6) 0.3920(6) 0.133(5) Uani 1 1 d . . .
H44 H 1.0475 1.0648 0.4456 0.200 Uiso 1 1 calc R . .
H44A H 0.9306 1.0515 0.3726 0.200 Uiso 1 1 calc R . .
H44B H 1.0780 1.0295 0.3654 0.200 Uiso 1 1 calc R . .
C45 C 0.7640(6) 0.1549(4) 0.1747(4) 0.0464(15) Uani 1 1 d . . .
C46 C 0.6837(7) 0.0989(4) 0.1018(4) 0.0524(16) Uani 1 1 d . . .
H46 H 0.6351 0.1290 0.0720 0.063 Uiso 1 1 calc R . .
C47 C 0.6742(7) -0.0015(5) 0.0721(4) 0.0635(19) Uani 1 1 d . . .
H47 H 0.6196 -0.0381 0.0228 0.076 Uiso 1 1 calc R . .
C48 C 0.7448(8) -0.0463(5) 0.1151(5) 0.066(2) Uani 1 1 d . . .
H48 H 0.7386 -0.1136 0.0957 0.079 Uiso 1 1 calc R . .
C49 C 0.8240(8) 0.0084(5) 0.1864(5) 0.0628(19) Uani 1 1 d . . .
H49 H 0.8713 -0.0222 0.2161 0.075 Uiso 1 1 calc R . .
C50 C 0.8363(7) 0.1068(5) 0.2159(4) 0.0560(17) Uani 1 1 d . . .
H50 H 0.8944 0.1424 0.2645 0.067 Uiso 1 1 calc R . .
C51 C 0.8192(6) 0.6388(4) 0.4796(4) 0.0495(15) Uani 1 1 d . . .
C52 C 0.7375(7) 0.7095(4) 0.4835(4) 0.0611(18) Uani 1 1 d . . .
H52 H 0.6870 0.7145 0.4391 0.073 Uiso 1 1 calc R . .
C53 C 0.7311(9) 0.7730(5) 0.5540(5) 0.078(2) Uani 1 1 d . . .
H53 H 0.6772 0.8219 0.5566 0.094 Uiso 1 1 calc R . .
C54 C 0.8012(9) 0.7663(5) 0.6197(4) 0.070(2) Uani 1 1 d . . .
H54 H 0.7932 0.8090 0.6667 0.084 Uiso 1 1 calc R . .
C55 C 0.8814(7) 0.6984(5) 0.6165(4) 0.0614(18) Uani 1 1 d . . .
H55 H 0.9318 0.6942 0.6613 0.074 Uiso 1 1 calc R . .
C56 C 0.8893(7) 0.6344(5) 0.5466(4) 0.0563(17) Uani 1 1 d . . .
H56 H 0.9445 0.5863 0.5449 0.068 Uiso 1 1 calc R . .
N3 N 1.2085(5) 0.4732(4) 0.3076(3) 0.0614(15) Uani 1 1 d . . .
O1 O 0.5000 0.0000 -0.5000 0.289(10) Uiso 1 2 d SD . .
C57 C 0.509(2) 0.1293(16) -0.3976(14) 0.253(10) Uiso 0.50 1 d P A 1
H57 H 0.4631 0.1642 -0.3601 0.379 Uiso 0.50 1 calc PR A 1
H57A H 0.5256 0.1675 -0.4258 0.379 Uiso 0.50 1 calc PR A 1
H57B H 0.5945 0.1165 -0.3725 0.379 Uiso 0.50 1 calc PR A 1
C58 C 0.427(4) 0.044(3) -0.446(2) 0.30(2) Uiso 0.50 1 d PD A 1
H58 H 0.3390 0.0557 -0.4710 0.355 Uiso 0.50 1 calc PR A 1
H58A H 0.4119 0.0035 -0.4189 0.355 Uiso 0.50 1 calc PR A 1
C59 C 0.509(2) 0.1293(16) -0.3976(14) 0.253(10) Uiso 0.50 1 d PD A 2
H59 H 0.5253 0.1547 -0.3430 0.379 Uiso 0.50 1 calc PR A 2
H59A H 0.4113 0.1194 -0.4210 0.379 Uiso 0.50 1 calc PR A 2
H59B H 0.5551 0.1745 -0.4120 0.379 Uiso 0.50 1 calc PR A 2
C60 C 0.558(7) 0.042(3) -0.4218(13) 0.45(5) Uiso 0.50 1 d PD A 2
H60 H 0.5292 0.0004 -0.3975 0.543 Uiso 0.50 1 calc PR A 2
H60A H 0.6574 0.0520 -0.4098 0.543 Uiso 0.50 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.820(6) . ?
Fe1 C2 1.869(7) . ?
Fe1 N1 2.011(5) . ?
Fe1 P2 2.126(2) . ?
Fe1 P1 2.151(2) . ?
C1 N2 1.179(8) . ?
C2 N3 1.184(8) . ?
P1 C3 1.747(6) . ?
P1 C18 1.852(6) . ?
P2 C4 1.717(6) . ?
P2 C36 1.831(6) . ?
N1 C17 1.413(7) . ?
N1 C13 1.435(7) . ?
C3 C13 1.437(8) . ?
C3 C45 1.490(8) . ?
C4 C17 1.470(8) . ?
C4 C51 1.496(9) . ?
N2 C5 1.471(8) . ?
C5 C6 1.491(11) . ?
C5 C8 1.513(11) . ?
C5 C7 1.527(10) . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N3 1.470(8) . ?
C9 C10 1.504(10) . ?
C9 C11 1.507(10) . ?
C9 C12 1.523(11) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.416(8) . ?
C14 C15 1.408(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(8) . ?
C16 H16 0.9500 . ?
C18 C23 1.437(8) . ?
C18 C19 1.450(8) . ?
C19 C20 1.402(9) . ?
C19 C24 1.566(8) . ?
C20 C21 1.395(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(8) . ?
C21 C28 1.538(9) . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C23 C32 1.561(8) . ?
C24 C27 1.513(8) . ?
C24 C26 1.515(8) . ?
C24 C25 1.566(8) . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.553(10) . ?
C28 C31 1.547(10) . ?
C28 C30 1.559(10) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C35 1.556(8) . ?
C32 C34 1.563(9) . ?
C32 C33 1.576(9) . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.421(10) . ?
C36 C41 1.419(9) . ?
C37 C38 1.403(10) . ?
C37 C42 1.534(11) . ?
C38 C39 1.411(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(12) . ?
C39 C44 1.556(11) . ?
C40 C41 1.420(10) . ?
C40 H40 0.9500 . ?
C41 C43 1.533(10) . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.409(9) . ?
C45 C50 1.411(9) . ?
C46 C47 1.416(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.391(9) . ?
C51 C52 1.398(8) . ?
C52 C53 1.403(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.355(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.404(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O1 C58 1.437(19) . ?
O1 C58 1.437(19) 2_654 ?
O1 C60 1.41(2) . ?
O1 C60 1.41(2) 2_654 ?
C57 C58 1.382(19) . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 H58 0.9900 . ?
C58 H58A 0.9900 . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?

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
C1 Fe1 C2 88.8(3) . . ?
C1 Fe1 N1 169.2(2) . . ?
C2 Fe1 N1 101.3(2) . . ?
C1 Fe1 P2 92.8(2) . . ?
C2 Fe1 P2 105.6(2) . . ?
N1 Fe1 P2 80.96(16) . . ?
C1 Fe1 P1 99.3(2) . . ?
C2 Fe1 P1 106.1(2) . . ?
N1 Fe1 P1 81.54(17) . . ?
P2 Fe1 P1 146.14(8) . . ?
N2 C1 Fe1 175.8(6) . . ?
N3 C2 Fe1 176.2(6) . . ?
C3 P1 C18 108.8(3) . . ?
C3 P1 Fe1 108.0(2) . . ?
C18 P1 Fe1 142.92(19) . . ?
C4 P2 C36 114.2(3) . . ?
C4 P2 Fe1 109.2(2) . . ?
C36 P2 Fe1 133.9(2) . . ?
C17 N1 C13 116.9(5) . . ?
C17 N1 Fe1 122.0(4) . . ?
C13 N1 Fe1 120.9(4) . . ?
C13 C3 C45 121.2(5) . . ?
C13 C3 P1 109.8(4) . . ?
C45 C3 P1 128.5(4) . . ?
C17 C4 C51 121.4(5) . . ?
C17 C4 P2 109.8(4) . . ?
C51 C4 P2 128.7(5) . . ?
C1 N2 C5 159.8(7) . . ?
N2 C5 C6 110.1(7) . . ?
N2 C5 C8 107.3(6) . . ?
C6 C5 C8 112.0(8) . . ?
N2 C5 C7 108.8(6) . . ?
C6 C5 C7 111.2(8) . . ?
C8 C5 C7 107.3(7) . . ?
C5 C6 H6 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C7 H7 109.5 . . ?
C5 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C8 H8 109.5 . . ?
C5 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C9 C10 108.8(6) . . ?
N3 C9 C11 106.2(6) . . ?
C10 C9 C11 114.5(7) . . ?
N3 C9 C12 107.9(6) . . ?
C10 C9 C12 109.6(7) . . ?
C11 C9 C12 109.6(7) . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C11 H11 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C12 H12 109.5 . . ?
C9 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C13 N1 120.3(5) . . ?
C14 C13 C3 122.2(5) . . ?
N1 C13 C3 117.4(5) . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 N1 121.2(6) . . ?
C16 C17 C4 123.1(6) . . ?
N1 C17 C4 115.5(5) . . ?
C23 C18 C19 119.1(5) . . ?
C23 C18 P1 119.6(4) . . ?
C19 C18 P1 120.7(4) . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C24 118.1(5) . . ?
C18 C19 C24 124.1(5) . . ?
C21 C20 C19 123.9(6) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C20 C21 C22 116.7(6) . . ?
C20 C21 C28 121.3(5) . . ?
C22 C21 C28 122.0(6) . . ?
C23 C22 C21 123.3(6) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C18 118.6(5) . . ?
C22 C23 C32 118.1(5) . . ?
C18 C23 C32 123.3(5) . . ?
C27 C24 C26 107.4(5) . . ?
C27 C24 C25 110.1(6) . . ?
C26 C24 C25 105.9(5) . . ?
C27 C24 C19 108.1(5) . . ?
C26 C24 C19 112.3(5) . . ?
C25 C24 C19 113.1(5) . . ?
C24 C25 H25 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C26 H26 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C27 H27 109.5 . . ?
C24 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C28 C29 108.7(6) . . ?
C21 C28 C31 112.6(5) . . ?
C29 C28 C31 107.7(6) . . ?
C21 C28 C30 111.3(6) . . ?
C29 C28 C30 108.4(6) . . ?
C31 C28 C30 108.0(6) . . ?
C28 C29 H29 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C30 H30 109.5 . . ?
C28 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C31 H31 109.5 . . ?
C28 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C35 C32 C34 105.2(5) . . ?
C35 C32 C23 111.9(5) . . ?
C34 C32 C23 111.1(5) . . ?
C35 C32 C33 110.0(5) . . ?
C34 C32 C33 106.0(6) . . ?
C23 C32 C33 112.2(5) . . ?
C32 C33 H33 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C34 H34 109.5 . . ?
C32 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C35 H35 109.4 . . ?
C32 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C36 C41 119.7(6) . . ?
C37 C36 P2 121.6(6) . . ?
C41 C36 P2 118.5(5) . . ?
C38 C37 C36 119.0(8) . . ?
C38 C37 C42 120.3(7) . . ?
C36 C37 C42 120.6(7) . . ?
C37 C38 C39 122.3(8) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 118.3(7) . . ?
C40 C39 C44 122.2(9) . . ?
C38 C39 C44 119.4(9) . . ?
C39 C40 C41 121.0(8) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C36 119.6(7) . . ?
C40 C41 C43 118.5(7) . . ?
C36 C41 C43 121.9(6) . . ?
C37 C42 H42 109.5 . . ?
C37 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C43 H43 109.5 . . ?
C41 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C44 H44 109.5 . . ?
C39 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C45 C50 117.1(6) . . ?
C46 C45 C3 122.1(6) . . ?
C50 C45 C3 120.7(6) . . ?
C45 C46 C47 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.0(7) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 121.8(7) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 120.9(7) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C56 C51 C52 117.7(6) . . ?
C56 C51 C4 122.4(6) . . ?
C52 C51 C4 119.8(6) . . ?
C53 C52 C51 119.1(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C54 C53 C52 121.8(7) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C55 C54 C53 119.4(7) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 119.5(7) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 122.3(7) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C2 N3 C9 174.2(7) . . ?
C58 O1 C58 179.999(10) . 2_654 ?
C58 O1 C60 55(3) . . ?
C58 O1 C60 125(3) 2_654 . ?
C58 O1 C60 125(3) . 2_654 ?
C58 O1 C60 55(3) 2_654 2_654 ?
C60 O1 C60 179.997(19) . 2_654 ?
C58 C57 H57 109.4 . . ?
C58 C57 H57A 109.6 . . ?
H57 C57 H57A 109.5 . . ?
C58 C57 H57B 109.4 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C57 C58 O1 105(2) . . ?
C57 C58 H58 110.6 . . ?
O1 C58 H58 110.6 . . ?
C57 C58 H58A 110.8 . . ?
O1 C58 H58A 110.7 . . ?
H58 C58 H58A 108.8 . . ?
O1 C60 H60 111.2 . . ?
O1 C60 H60A 110.2 . . ?
H60 C60 H60A 108.9 . . ?

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
C2 Fe1 C1 N2 -66(8) . . . . ?
N1 Fe1 C1 N2 94(8) . . . . ?
P2 Fe1 C1 N2 40(8) . . . . ?
P1 Fe1 C1 N2 -172(8) . . . . ?
C1 Fe1 C2 N3 -4(10) . . . . ?
N1 Fe1 C2 N3 -180(100) . . . . ?
P2 Fe1 C2 N3 -96(10) . . . . ?
P1 Fe1 C2 N3 96(10) . . . . ?
C1 Fe1 P1 C3 177.6(3) . . . . ?
C2 Fe1 P1 C3 86.1(3) . . . . ?
N1 Fe1 P1 C3 -13.3(2) . . . . ?
P2 Fe1 P1 C3 -72.8(2) . . . . ?
C1 Fe1 P1 C18 5.1(4) . . . . ?
C2 Fe1 P1 C18 -86.4(4) . . . . ?
N1 Fe1 P1 C18 174.2(3) . . . . ?
P2 Fe1 P1 C18 114.7(3) . . . . ?
C1 Fe1 P2 C4 -175.6(3) . . . . ?
C2 Fe1 P2 C4 -86.0(3) . . . . ?
N1 Fe1 P2 C4 13.3(3) . . . . ?
P1 Fe1 P2 C4 73.0(3) . . . . ?
C1 Fe1 P2 C36 -15.6(4) . . . . ?
C2 Fe1 P2 C36 74.0(4) . . . . ?
N1 Fe1 P2 C36 173.3(4) . . . . ?
P1 Fe1 P2 C36 -127.0(3) . . . . ?
C1 Fe1 N1 C17 -68.1(14) . . . . ?
C2 Fe1 N1 C17 91.5(5) . . . . ?
P2 Fe1 N1 C17 -12.7(4) . . . . ?
P1 Fe1 N1 C17 -163.6(4) . . . . ?
C1 Fe1 N1 C13 107.3(12) . . . . ?
C2 Fe1 N1 C13 -93.1(4) . . . . ?
P2 Fe1 N1 C13 162.7(4) . . . . ?
P1 Fe1 N1 C13 11.8(4) . . . . ?
C18 P1 C3 C13 -170.2(4) . . . . ?
Fe1 P1 C3 C13 14.5(5) . . . . ?
C18 P1 C3 C45 17.7(6) . . . . ?
Fe1 P1 C3 C45 -157.5(5) . . . . ?
C36 P2 C4 C17 -178.1(4) . . . . ?
Fe1 P2 C4 C17 -13.8(5) . . . . ?
C36 P2 C4 C51 4.0(7) . . . . ?
Fe1 P2 C4 C51 168.3(5) . . . . ?
Fe1 C1 N2 C5 22(9) . . . . ?
C1 N2 C5 C6 116(2) . . . . ?
C1 N2 C5 C8 -6(2) . . . . ?
C1 N2 C5 C7 -121.5(19) . . . . ?
C17 N1 C13 C14 -4.8(8) . . . . ?
Fe1 N1 C13 C14 179.6(4) . . . . ?
C17 N1 C13 C3 170.2(5) . . . . ?
Fe1 N1 C13 C3 -5.5(7) . . . . ?
C45 C3 C13 C14 -19.1(9) . . . . ?
P1 C3 C13 C14 168.1(5) . . . . ?
C45 C3 C13 N1 166.0(5) . . . . ?
P1 C3 C13 N1 -6.8(6) . . . . ?
N1 C13 C14 C15 1.0(9) . . . . ?
C3 C13 C14 C15 -173.8(6) . . . . ?
C13 C14 C15 C16 1.9(9) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 N1 -3.4(9) . . . . ?
C15 C16 C17 C4 170.6(6) . . . . ?
C13 N1 C17 C16 6.0(8) . . . . ?
Fe1 N1 C17 C16 -178.4(4) . . . . ?
C13 N1 C17 C4 -168.4(5) . . . . ?
Fe1 N1 C17 C4 7.2(7) . . . . ?
C51 C4 C17 C16 8.9(9) . . . . ?
P2 C4 C17 C16 -169.2(5) . . . . ?
C51 C4 C17 N1 -176.8(5) . . . . ?
P2 C4 C17 N1 5.1(7) . . . . ?
C3 P1 C18 C23 92.1(5) . . . . ?
Fe1 P1 C18 C23 -95.4(5) . . . . ?
C3 P1 C18 C19 -78.2(5) . . . . ?
Fe1 P1 C18 C19 94.2(5) . . . . ?
C23 C18 C19 C20 -9.7(8) . . . . ?
P1 C18 C19 C20 160.7(5) . . . . ?
C23 C18 C19 C24 164.0(5) . . . . ?
P1 C18 C19 C24 -25.6(8) . . . . ?
C18 C19 C20 C21 3.2(10) . . . . ?
C24 C19 C20 C21 -170.8(6) . . . . ?
C19 C20 C21 C22 4.9(10) . . . . ?
C19 C20 C21 C28 -175.3(6) . . . . ?
C20 C21 C22 C23 -6.8(10) . . . . ?
C28 C21 C22 C23 173.3(6) . . . . ?
C21 C22 C23 C18 0.5(9) . . . . ?
C21 C22 C23 C32 177.5(6) . . . . ?
C19 C18 C23 C22 7.9(8) . . . . ?
P1 C18 C23 C22 -162.6(5) . . . . ?
C19 C18 C23 C32 -169.0(5) . . . . ?
P1 C18 C23 C32 20.5(8) . . . . ?
C20 C19 C24 C27 122.0(6) . . . . ?
C18 C19 C24 C27 -51.6(8) . . . . ?
C20 C19 C24 C26 3.8(8) . . . . ?
C18 C19 C24 C26 -169.8(5) . . . . ?
C20 C19 C24 C25 -115.9(6) . . . . ?
C18 C19 C24 C25 70.5(7) . . . . ?
C20 C21 C28 C29 76.6(8) . . . . ?
C22 C21 C28 C29 -103.5(7) . . . . ?
C20 C21 C28 C31 -164.1(7) . . . . ?
C22 C21 C28 C31 15.8(10) . . . . ?
C20 C21 C28 C30 -42.6(9) . . . . ?
C22 C21 C28 C30 137.2(7) . . . . ?
C22 C23 C32 C35 -123.6(6) . . . . ?
C18 C23 C32 C35 53.3(8) . . . . ?
C22 C23 C32 C34 -6.3(8) . . . . ?
C18 C23 C32 C34 170.6(6) . . . . ?
C22 C23 C32 C33 112.2(7) . . . . ?
C18 C23 C32 C33 -70.9(7) . . . . ?
C4 P2 C36 C37 67.6(7) . . . . ?
Fe1 P2 C36 C37 -91.6(6) . . . . ?
C4 P2 C36 C41 -117.5(5) . . . . ?
Fe1 P2 C36 C41 83.3(6) . . . . ?
C41 C36 C37 C38 -1.0(11) . . . . ?
P2 C36 C37 C38 173.8(6) . . . . ?
C41 C36 C37 C42 -178.3(7) . . . . ?
P2 C36 C37 C42 -3.5(10) . . . . ?
C36 C37 C38 C39 2.5(13) . . . . ?
C42 C37 C38 C39 179.8(8) . . . . ?
C37 C38 C39 C40 -2.4(13) . . . . ?
C37 C38 C39 C44 -178.3(9) . . . . ?
C38 C39 C40 C41 0.7(13) . . . . ?
C44 C39 C40 C41 176.5(9) . . . . ?
C39 C40 C41 C36 0.7(12) . . . . ?
C39 C40 C41 C43 -179.2(8) . . . . ?
C37 C36 C41 C40 -0.5(10) . . . . ?
P2 C36 C41 C40 -175.5(6) . . . . ?
C37 C36 C41 C43 179.4(7) . . . . ?
P2 C36 C41 C43 4.4(9) . . . . ?
C13 C3 C45 C46 138.8(6) . . . . ?
P1 C3 C45 C46 -49.9(8) . . . . ?
C13 C3 C45 C50 -45.7(8) . . . . ?
P1 C3 C45 C50 125.6(6) . . . . ?
C50 C45 C46 C47 1.3(9) . . . . ?
C3 C45 C46 C47 177.0(5) . . . . ?
C45 C46 C47 C48 0.0(10) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 -0.8(10) . . . . ?
C48 C49 C50 C45 2.3(10) . . . . ?
C46 C45 C50 C49 -2.5(9) . . . . ?
C3 C45 C50 C49 -178.2(6) . . . . ?
C17 C4 C51 C56 53.7(9) . . . . ?
P2 C4 C51 C56 -128.6(6) . . . . ?
C17 C4 C51 C52 -127.4(7) . . . . ?
P2 C4 C51 C52 50.3(8) . . . . ?
C56 C51 C52 C53 0.8(10) . . . . ?
C4 C51 C52 C53 -178.1(7) . . . . ?
C51 C52 C53 C54 -1.4(12) . . . . ?
C52 C53 C54 C55 1.9(13) . . . . ?
C53 C54 C55 C56 -1.7(12) . . . . ?
C52 C51 C56 C55 -0.7(10) . . . . ?
C4 C51 C56 C55 178.2(6) . . . . ?
C54 C55 C56 C51 1.1(11) . . . . ?
Fe1 C2 N3 C9 9(15) . . . . ?
C10 C9 N3 C2 3(7) . . . . ?
C11 C9 N3 C2 127(7) . . . . ?
C12 C9 N3 C2 -116(7) . . . . ?
C58 O1 C58 C57 160(32) 2_654 . . . ?
C60 O1 C58 C57 47(3) . . . . ?
C60 O1 C58 C57 -133(3) 2_654 . . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 973730'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_yfl10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H76 Fe N3 O0.50 P2 Si2'
_chemical_formula_weight         973.17

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.497(7)
_cell_length_b                   15.346(10)
_cell_length_c                   19.860(14)
_cell_angle_alpha                112.44(2)
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                92.15(4)
_cell_volume                     2851(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22573
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.57
_reflns_number_total             12429
_reflns_number_gt                7169
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'

_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12429
_refine_ls_number_parameters     585
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1236
_refine_ls_wR_factor_ref         0.3221
_refine_ls_wR_factor_gt          0.2779
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_restrained_S_all      1.373
_refine_ls_shift/su_max          0.022
_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 0.38874(8) 0.47066(6) 0.75141(5) 0.0365(3) Uani 1 1 d . . .
P1 P 0.30484(15) 0.33335(10) 0.66306(9) 0.0358(4) Uani 1 1 d . . .
P2 P 0.35364(15) 0.59786(11) 0.83496(9) 0.0388(4) Uani 1 1 d . . .
N1 N 0.3152(4) 0.4135(3) 0.8130(3) 0.0352(11) Uani 1 1 d . . .
C1 C 0.4267(6) 0.5296(4) 0.6950(3) 0.0397(13) Uani 1 1 d . . .
C2 C 0.5668(6) 0.4698(4) 0.7842(3) 0.0415(14) Uani 1 1 d . . .
C3 C 0.2673(5) 0.2603(4) 0.7048(3) 0.0344(12) Uani 1 1 d . . .
C4 C 0.3298(6) 0.5734(4) 0.9095(3) 0.0402(14) Uani 1 1 d . . .
N2 N 0.4598(6) 0.5725(4) 0.6610(3) 0.0557(15) Uani 1 1 d . . .
Si1 Si 0.55371(19) 0.66270(14) 0.65191(12) 0.0531(5) Uani 1 1 d . . .
C5 C 0.6413(8) 0.6059(6) 0.5777(5) 0.074(2) Uani 1 1 d . . .
H5 H 0.6951 0.5610 0.5910 0.111 Uiso 1 1 calc R . .
H5A H 0.6985 0.6550 0.5742 0.111 Uiso 1 1 calc R . .
H5B H 0.5763 0.5716 0.5290 0.111 Uiso 1 1 calc R . .
C6 C 0.4401(8) 0.7417(5) 0.6293(5) 0.070(2) Uani 1 1 d . . .
H6 H 0.3755 0.7059 0.5807 0.105 Uiso 1 1 calc R . .
H6A H 0.4902 0.7946 0.6263 0.105 Uiso 1 1 calc R . .
H6B H 0.3938 0.7668 0.6689 0.105 Uiso 1 1 calc R . .
C7 C 0.6709(8) 0.7273(6) 0.7475(4) 0.079(3) Uani 1 1 d . . .
H7 H 0.6215 0.7608 0.7838 0.118 Uiso 1 1 calc R . .
H7A H 0.7351 0.7735 0.7452 0.118 Uiso 1 1 calc R . .
H7B H 0.7176 0.6816 0.7636 0.118 Uiso 1 1 calc R . .
N3 N 0.6821(5) 0.4734(4) 0.8020(3) 0.0533(14) Uani 1 1 d . . .
Si2 Si 0.85589(18) 0.47365(16) 0.81674(13) 0.0590(6) Uani 1 1 d . . .
C8 C 0.9090(9) 0.5302(7) 0.7571(5) 0.086(3) Uani 1 1 d . . .
H8 H 0.8533 0.4992 0.7051 0.129 Uiso 1 1 calc R . .
H8A H 1.0015 0.5229 0.7575 0.129 Uiso 1 1 calc R . .
H8B H 0.8999 0.5981 0.7774 0.129 Uiso 1 1 calc R . .
C9 C 0.8895(8) 0.3486(6) 0.7843(6) 0.085(3) Uani 1 1 d . . .
H9 H 0.8670 0.3202 0.8175 0.128 Uiso 1 1 calc R . .
H9A H 0.9834 0.3470 0.7859 0.128 Uiso 1 1 calc R . .
H9B H 0.8359 0.3124 0.7325 0.128 Uiso 1 1 calc R . .
C10 C 0.9302(8) 0.5480(9) 0.9190(5) 0.117(4) Uani 1 1 d . . .
H10 H 0.8904 0.6069 0.9339 0.176 Uiso 1 1 calc R . .
H10A H 1.0257 0.5634 0.9281 0.176 Uiso 1 1 calc R . .
H10B H 0.9135 0.5126 0.9488 0.176 Uiso 1 1 calc R . .
C11 C 0.2719(6) 0.3142(4) 0.7842(3) 0.0379(13) Uani 1 1 d . . .
C12 C 0.2207(5) 0.2757(4) 0.8280(3) 0.0399(14) Uani 1 1 d . . .
H12 H 0.1890 0.2096 0.8076 0.048 Uiso 1 1 calc R . .
C13 C 0.2159(6) 0.3329(4) 0.9007(3) 0.0432(14) Uani 1 1 d . . .
H13 H 0.1873 0.3056 0.9313 0.052 Uiso 1 1 calc R . .
C14 C 0.2532(6) 0.4298(4) 0.9281(3) 0.0435(14) Uani 1 1 d . . .
H14 H 0.2473 0.4694 0.9772 0.052 Uiso 1 1 calc R . .
C15 C 0.2998(5) 0.4712(4) 0.8844(3) 0.0342(12) Uani 1 1 d . . .
C16 C 0.2810(6) 0.2642(4) 0.5602(3) 0.0387(13) Uani 1 1 d . . .
C17 C 0.3745(5) 0.2037(4) 0.5312(3) 0.0357(13) Uani 1 1 d . . .
C18 C 0.3359(6) 0.1343(4) 0.4572(3) 0.0421(14) Uani 1 1 d . . .
H18 H 0.3969 0.0930 0.4392 0.051 Uiso 1 1 calc R . .
C19 C 0.2124(6) 0.1235(4) 0.4094(3) 0.0381(13) Uani 1 1 d . . .
C20 C 0.1286(6) 0.1883(4) 0.4344(3) 0.0386(13) Uani 1 1 d . . .
H20 H 0.0466 0.1846 0.4003 0.046 Uiso 1 1 calc R . .
C21 C 0.1587(6) 0.2601(4) 0.5083(3) 0.0387(13) Uani 1 1 d . . .
C22 C 0.5249(6) 0.2169(4) 0.5760(3) 0.0422(14) Uani 1 1 d . . .
C23 C 0.5477(6) 0.1979(5) 0.6491(3) 0.0459(15) Uani 1 1 d . . .
H23 H 0.6407 0.1911 0.6658 0.069 Uiso 1 1 calc R . .
H23A H 0.4919 0.1392 0.6388 0.069 Uiso 1 1 calc R . .
H23B H 0.5248 0.2514 0.6888 0.069 Uiso 1 1 calc R . .
C24 C 0.5860(6) 0.3215(4) 0.5965(4) 0.0475(16) Uani 1 1 d . . .
H24 H 0.6804 0.3309 0.6217 0.071 Uiso 1 1 calc R . .
H24A H 0.5412 0.3662 0.6303 0.071 Uiso 1 1 calc R . .
H24B H 0.5746 0.3328 0.5502 0.071 Uiso 1 1 calc R . .
C25 C 0.6070(6) 0.1521(5) 0.5283(4) 0.0481(16) Uani 1 1 d . . .
H25 H 0.5989 0.1627 0.4820 0.072 Uiso 1 1 calc R . .
H25A H 0.5747 0.0854 0.5153 0.072 Uiso 1 1 calc R . .
H25B H 0.6999 0.1667 0.5572 0.072 Uiso 1 1 calc R . .
C26 C 0.1693(6) 0.0401(4) 0.3289(4) 0.0458(15) Uani 1 1 d . . .
C27 C 0.2814(8) 0.0294(5) 0.2883(4) 0.065(2) Uani 1 1 d . . .
H27 H 0.2494 -0.0190 0.2366 0.097 Uiso 1 1 calc R . .
H27A H 0.3572 0.0099 0.3157 0.097 Uiso 1 1 calc R . .
H27B H 0.3085 0.0904 0.2871 0.097 Uiso 1 1 calc R . .
C28 C 0.0428(8) 0.0529(6) 0.2774(4) 0.071(2) Uani 1 1 d . . .
H28 H 0.0573 0.1131 0.2720 0.107 Uiso 1 1 calc R . .
H28A H -0.0312 0.0537 0.3000 0.107 Uiso 1 1 calc R . .
H28B H 0.0223 0.0000 0.2276 0.107 Uiso 1 1 calc R . .
C29 C 0.1408(7) -0.0527(5) 0.3385(4) 0.061(2) Uani 1 1 d . . .
H29 H 0.1168 -0.1061 0.2889 0.092 Uiso 1 1 calc R . .
H29A H 0.0677 -0.0484 0.3622 0.092 Uiso 1 1 calc R . .
H29B H 0.2198 -0.0628 0.3705 0.092 Uiso 1 1 calc R . .
C30 C 0.0558(5) 0.3306(4) 0.5292(4) 0.0401(14) Uani 1 1 d . . .
C31 C 0.1207(6) 0.4360(4) 0.5648(4) 0.0511(17) Uani 1 1 d . . .
H31 H 0.1813 0.4498 0.6143 0.077 Uiso 1 1 calc R . .
H31A H 0.0519 0.4777 0.5709 0.077 Uiso 1 1 calc R . .
H31B H 0.1699 0.4472 0.5318 0.077 Uiso 1 1 calc R . .
C32 C -0.0219(6) 0.3088(5) 0.5803(4) 0.0535(17) Uani 1 1 d . . .
H32 H -0.0613 0.2418 0.5565 0.080 Uiso 1 1 calc R . .
H32A H -0.0919 0.3493 0.5871 0.080 Uiso 1 1 calc R . .
H32B H 0.0386 0.3216 0.6296 0.080 Uiso 1 1 calc R . .
C33 C -0.0516(6) 0.3218(4) 0.4570(4) 0.0527(17) Uani 1 1 d . . .
H33 H -0.0088 0.3347 0.4222 0.079 Uiso 1 1 calc R . .
H33A H -0.1129 0.3679 0.4715 0.079 Uiso 1 1 calc R . .
H33B H -0.1005 0.2572 0.4322 0.079 Uiso 1 1 calc R . .
C34 C 0.3970(6) 0.7247(4) 0.8581(3) 0.0424(14) Uani 1 1 d . . .
C35 C 0.5193(6) 0.7785(5) 0.9121(4) 0.0523(17) Uani 1 1 d . . .
C36 C 0.5469(9) 0.8727(5) 0.9224(4) 0.070(2) Uani 1 1 d . . .
H36 H 0.6227 0.9104 0.9610 0.084 Uiso 1 1 calc R . .
C37 C 0.4711(9) 0.9152(5) 0.8801(4) 0.071(2) Uani 1 1 d . . .
C38 C 0.3509(8) 0.8617(5) 0.8289(4) 0.0570(18) Uani 1 1 d . . .
H38 H 0.2920 0.8912 0.8032 0.068 Uiso 1 1 calc R . .
C39 C 0.3165(7) 0.7666(4) 0.8153(4) 0.0497(16) Uani 1 1 d . . .
C40 C 0.6109(8) 0.7364(6) 0.9586(5) 0.073(2) Uani 1 1 d . . .
H40 H 0.6981 0.7752 0.9799 0.110 Uiso 1 1 calc R . .
H40A H 0.6194 0.6713 0.9264 0.110 Uiso 1 1 calc R . .
H40B H 0.5746 0.7355 0.9997 0.110 Uiso 1 1 calc R . .
C41 C 0.5079(11) 1.0167(5) 0.8899(5) 0.094(3) Uani 1 1 d . . .
H41 H 0.5555 1.0165 0.8528 0.141 Uiso 1 1 calc R . .
H41A H 0.5645 1.0532 0.9410 0.141 Uiso 1 1 calc R . .
H41B H 0.4275 1.0461 0.8824 0.141 Uiso 1 1 calc R . .
C42 C 0.1862(8) 0.7129(5) 0.7561(4) 0.069(2) Uani 1 1 d . . .
H42 H 0.2055 0.6623 0.7131 0.103 Uiso 1 1 calc R . .
H42A H 0.1384 0.7574 0.7389 0.103 Uiso 1 1 calc R . .
H42B H 0.1317 0.6850 0.7788 0.103 Uiso 1 1 calc R . .
C43 C 0.2496(5) 0.1534(4) 0.6732(3) 0.0355(12) Uani 1 1 d . . .
C44 C 0.3196(6) 0.1038(4) 0.7138(4) 0.0439(14) Uani 1 1 d . . .
H44 H 0.3758 0.1390 0.7629 0.053 Uiso 1 1 calc R . .
C45 C 0.3084(6) 0.0058(4) 0.6838(4) 0.0458(15) Uani 1 1 d . . .
H45 H 0.3528 -0.0257 0.7133 0.055 Uiso 1 1 calc R . .
C46 C 0.2320(6) -0.0474(5) 0.6101(4) 0.0518(17) Uani 1 1 d . . .
H46 H 0.2283 -0.1147 0.5884 0.062 Uiso 1 1 calc R . .
C47 C 0.1618(6) -0.0012(5) 0.5691(4) 0.0480(16) Uani 1 1 d . . .
H47 H 0.1077 -0.0377 0.5196 0.058 Uiso 1 1 calc R . .
C48 C 0.1686(5) 0.0979(4) 0.5988(3) 0.0389(13) Uani 1 1 d . . .
H48 H 0.1196 0.1283 0.5697 0.047 Uiso 1 1 calc R . .
C49 C 0.3258(6) 0.6434(4) 0.9853(3) 0.0400(14) Uiso 1 1 d . . .
C50 C 0.3997(6) 0.6349(4) 1.0519(4) 0.0476(16) Uani 1 1 d . . .
H50 H 0.4509 0.5843 1.0475 0.057 Uiso 1 1 calc R . .
C51 C 0.3975(7) 0.7007(5) 1.1237(4) 0.0532(17) Uani 1 1 d . . .
H51 H 0.4461 0.6935 1.1675 0.064 Uiso 1 1 calc R . .
C52 C 0.3253(7) 0.7757(5) 1.1313(4) 0.0581(19) Uani 1 1 d . . .
H52 H 0.3263 0.8213 1.1799 0.070 Uiso 1 1 calc R . .
C53 C 0.2521(7) 0.7837(5) 1.0675(4) 0.0595(19) Uani 1 1 d . . .
H53 H 0.2004 0.8343 1.0729 0.071 Uiso 1 1 calc R . .
C54 C 0.2515(7) 0.7186(5) 0.9937(4) 0.0523(17) Uani 1 1 d . . .
H54 H 0.2009 0.7262 0.9506 0.063 Uiso 1 1 calc R . .
O1 O 1.0000 1.0000 1.0000 0.269(10) Uiso 1 2 d SD . .
C55 C 1.0013(19) 0.8626(13) 0.9076(10) 0.195(7) Uiso 0.50 1 d PD A 1
H55A H 0.9414 0.8047 0.8719 0.293 Uiso 0.50 1 calc PR A 1
H55B H 1.0818 0.8452 0.9327 0.293 Uiso 0.50 1 calc PR A 1
H55C H 1.0243 0.8996 0.8803 0.293 Uiso 0.50 1 calc PR A 1
C56 C 0.935(6) 0.920(4) 0.965(3) 0.34(3) Uiso 0.50 1 d PD A 1
H55 H 0.8447 0.9254 0.9396 0.412 Uiso 0.50 1 calc PR A 1
H56 H 0.9294 0.8894 0.9997 0.412 Uiso 0.50 1 calc PR A 1
C58 C 1.0013(19) 0.8626(13) 0.9076(10) 0.195(7) Uiso 0.50 1 d P A 2
H58A H 1.0531 0.8224 0.8758 0.293 Uiso 0.50 1 calc PR A 2
H58B H 0.9205 0.8705 0.8755 0.293 Uiso 0.50 1 calc PR A 2
H58C H 0.9779 0.8324 0.9394 0.293 Uiso 0.50 1 calc PR A 2
C57 C 1.074(5) 0.949(4) 0.952(3) 0.30(3) Uiso 0.50 1 d PD A 2
H57 H 1.0920 0.9832 0.9209 0.363 Uiso 0.50 1 calc PR A 2
H58 H 1.1596 0.9422 0.9818 0.363 Uiso 0.50 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.784(6) . ?
Fe1 C2 1.835(6) . ?
Fe1 N1 2.015(5) . ?
Fe1 P2 2.135(2) . ?
Fe1 P1 2.151(2) . ?
P1 C3 1.711(6) . ?
P1 C16 1.858(6) . ?
P2 C4 1.725(6) . ?
P2 C34 1.834(6) . ?
N1 C15 1.406(7) . ?
N1 C11 1.421(7) . ?
C1 N2 1.199(7) . ?
C2 N3 1.174(7) . ?
C3 C11 1.462(8) . ?
C3 C43 1.502(8) . ?
C4 C15 1.451(8) . ?
C4 C49 1.491(8) . ?
N2 Si1 1.758(5) . ?
Si1 C6 1.837(8) . ?
Si1 C5 1.864(8) . ?
Si1 C7 1.873(7) . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
N3 Si2 1.780(6) . ?
Si2 C9 1.853(8) . ?
Si2 C10 1.865(8) . ?
Si2 C8 1.876(9) . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.407(8) . ?
C12 C13 1.388(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(8) . ?
C14 H14 0.9500 . ?
C16 C21 1.433(8) . ?
C16 C17 1.441(8) . ?
C17 C18 1.398(8) . ?
C17 C22 1.588(8) . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(8) . ?
C19 C26 1.569(8) . ?
C20 C21 1.413(8) . ?
C20 H20 0.9500 . ?
C21 C30 1.568(8) . ?
C22 C25 1.533(8) . ?
C22 C23 1.556(8) . ?
C22 C24 1.568(8) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C29 1.533(9) . ?
C26 C28 1.550(9) . ?
C26 C27 1.553(9) . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.552(8) . ?
C30 C32 1.557(8) . ?
C30 C33 1.564(9) . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C39 1.407(9) . ?
C34 C35 1.447(8) . ?
C35 C36 1.391(9) . ?
C35 C40 1.513(10) . ?
C36 C37 1.384(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(11) . ?
C37 C41 1.518(9) . ?
C38 C39 1.396(8) . ?
C38 H38 0.9500 . ?
C39 C42 1.540(10) . ?
C40 H40 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.416(8) . ?
C43 C48 1.430(8) . ?
C44 C45 1.379(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.396(9) . ?
C49 C50 1.426(9) . ?
C50 C51 1.404(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.422(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
O1 C56 1.23(5) 2_777 ?
O1 C56 1.23(5) . ?
O1 C57 1.39(5) 2_777 ?
O1 C57 1.39(5) . ?
C55 C56 1.48(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H55 0.9900 . ?
C56 H56 0.9900 . ?
C57 H57 0.9900 . ?
C57 H58 0.9900 . ?

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
C1 Fe1 C2 87.8(3) . . ?
C1 Fe1 N1 169.8(2) . . ?
C2 Fe1 N1 101.8(2) . . ?
C1 Fe1 P2 93.6(2) . . ?
C2 Fe1 P2 103.3(2) . . ?
N1 Fe1 P2 80.83(15) . . ?
C1 Fe1 P1 98.8(2) . . ?
C2 Fe1 P1 108.0(2) . . ?
N1 Fe1 P1 81.71(15) . . ?
P2 Fe1 P1 146.65(8) . . ?
C3 P1 C16 110.4(3) . . ?
C3 P1 Fe1 107.6(2) . . ?
C16 P1 Fe1 141.34(19) . . ?
C4 P2 C34 114.2(3) . . ?
C4 P2 Fe1 108.7(2) . . ?
C34 P2 Fe1 133.2(2) . . ?
C15 N1 C11 117.9(5) . . ?
C15 N1 Fe1 121.0(4) . . ?
C11 N1 Fe1 121.0(4) . . ?
N2 C1 Fe1 175.5(6) . . ?
N3 C2 Fe1 174.8(6) . . ?
C11 C3 C43 119.7(5) . . ?
C11 C3 P1 111.6(4) . . ?
C43 C3 P1 128.2(4) . . ?
C15 C4 C49 123.8(5) . . ?
C15 C4 P2 108.7(4) . . ?
C49 C4 P2 127.2(5) . . ?
C1 N2 Si1 154.4(5) . . ?
N2 Si1 C6 107.5(3) . . ?
N2 Si1 C5 108.4(3) . . ?
C6 Si1 C5 113.2(4) . . ?
N2 Si1 C7 104.6(3) . . ?
C6 Si1 C7 110.3(4) . . ?
C5 Si1 C7 112.2(4) . . ?
Si1 C5 H5 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C6 H6 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C7 H7 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 N3 Si2 172.7(6) . . ?
N3 Si2 C9 108.4(3) . . ?
N3 Si2 C10 106.0(4) . . ?
C9 Si2 C10 115.0(5) . . ?
N3 Si2 C8 107.0(4) . . ?
C9 Si2 C8 109.4(4) . . ?
C10 Si2 C8 110.7(5) . . ?
Si2 C8 H8 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C9 H9 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C10 H10 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C11 N1 120.2(5) . . ?
C12 C11 C3 123.6(5) . . ?
N1 C11 C3 115.7(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N1 C15 C14 120.4(5) . . ?
N1 C15 C4 117.5(5) . . ?
C14 C15 C4 122.1(5) . . ?
C21 C16 C17 117.9(5) . . ?
C21 C16 P1 119.7(4) . . ?
C17 C16 P1 121.9(4) . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 C22 117.0(5) . . ?
C16 C17 C22 123.5(5) . . ?
C19 C18 C17 122.6(5) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C26 121.0(5) . . ?
C18 C19 C26 121.0(5) . . ?
C19 C20 C21 123.1(6) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C16 118.4(5) . . ?
C20 C21 C30 118.1(5) . . ?
C16 C21 C30 123.6(5) . . ?
C25 C22 C23 105.8(5) . . ?
C25 C22 C24 106.1(5) . . ?
C23 C22 C24 109.4(5) . . ?
C25 C22 C17 112.9(5) . . ?
C23 C22 C17 114.9(5) . . ?
C24 C22 C17 107.4(5) . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C25 H25 109.5 . . ?
C22 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C29 C26 C28 107.9(6) . . ?
C29 C26 C27 108.2(5) . . ?
C28 C26 C27 108.4(6) . . ?
C29 C26 C19 108.2(5) . . ?
C28 C26 C19 113.1(5) . . ?
C27 C26 C19 111.0(5) . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C28 H28 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C29 H29 109.5 . . ?
C26 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C30 C32 111.4(5) . . ?
C31 C30 C33 104.3(5) . . ?
C32 C30 C33 105.3(5) . . ?
C31 C30 C21 111.9(5) . . ?
C32 C30 C21 112.2(5) . . ?
C33 C30 C21 111.1(5) . . ?
C30 C31 H31 109.5 . . ?
C30 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C32 H32 109.5 . . ?
C30 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C33 H33 109.5 . . ?
C30 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C39 C34 C35 119.8(6) . . ?
C39 C34 P2 118.2(5) . . ?
C35 C34 P2 121.5(5) . . ?
C36 C35 C34 117.1(7) . . ?
C36 C35 C40 120.8(6) . . ?
C34 C35 C40 122.0(6) . . ?
C37 C36 C35 124.2(7) . . ?
C37 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C36 C37 C38 117.1(7) . . ?
C36 C37 C41 122.9(8) . . ?
C38 C37 C41 119.9(8) . . ?
C39 C38 C37 121.7(7) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C34 119.6(6) . . ?
C38 C39 C42 117.9(6) . . ?
C34 C39 C42 122.4(6) . . ?
C35 C40 H40 109.5 . . ?
C35 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C41 H41 109.5 . . ?
C37 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C42 H42 109.5 . . ?
C39 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C43 C48 117.4(5) . . ?
C44 C43 C3 121.4(5) . . ?
C48 C43 C3 121.1(5) . . ?
C45 C44 C43 121.7(6) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 119.4(6) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.5(6) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C43 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
C54 C49 C50 118.2(6) . . ?
C54 C49 C4 121.8(6) . . ?
C50 C49 C4 120.1(5) . . ?
C51 C50 C49 120.7(6) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 120.5(7) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 122.0(7) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C53 119.3(7) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 O1 C56 180.00(2) 2_777 . ?
C56 O1 C57 75(3) 2_777 2_777 ?
C56 O1 C57 105(3) . 2_777 ?
C56 O1 C57 105(3) 2_777 . ?
C56 O1 C57 75(3) . . ?
C57 O1 C57 180(5) 2_777 . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C55 109(4) . . ?
O1 C56 H55 109.9 . . ?
C55 C56 H55 109.9 . . ?
O1 C56 H56 109.9 . . ?
C55 C56 H56 109.9 . . ?
H55 C56 H56 108.3 . . ?
O1 C57 H57 110.4 . . ?
O1 C57 H58 110.4 . . ?
H57 C57 H58 108.6 . . ?

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
C1 Fe1 P1 C3 177.0(3) . . . . ?
C2 Fe1 P1 C3 86.5(3) . . . . ?
N1 Fe1 P1 C3 -13.4(2) . . . . ?
P2 Fe1 P1 C3 -72.4(2) . . . . ?
C1 Fe1 P1 C16 8.3(4) . . . . ?
C2 Fe1 P1 C16 -82.2(4) . . . . ?
N1 Fe1 P1 C16 178.0(3) . . . . ?
P2 Fe1 P1 C16 118.9(3) . . . . ?
C1 Fe1 P2 C4 -173.3(3) . . . . ?
C2 Fe1 P2 C4 -84.8(3) . . . . ?
N1 Fe1 P2 C4 15.3(2) . . . . ?
P1 Fe1 P2 C4 74.6(3) . . . . ?
C1 Fe1 P2 C34 -17.4(3) . . . . ?
C2 Fe1 P2 C34 71.1(3) . . . . ?
N1 Fe1 P2 C34 171.2(3) . . . . ?
P1 Fe1 P2 C34 -129.5(3) . . . . ?
C1 Fe1 N1 C15 -70.0(14) . . . . ?
C2 Fe1 N1 C15 89.4(4) . . . . ?
P2 Fe1 N1 C15 -12.4(4) . . . . ?
P1 Fe1 N1 C15 -163.9(4) . . . . ?
C1 Fe1 N1 C11 107.1(13) . . . . ?
C2 Fe1 N1 C11 -93.5(4) . . . . ?
P2 Fe1 N1 C11 164.7(4) . . . . ?
P1 Fe1 N1 C11 13.3(4) . . . . ?
C2 Fe1 C1 N2 -36(7) . . . . ?
N1 Fe1 C1 N2 124(7) . . . . ?
P2 Fe1 C1 N2 67(7) . . . . ?
P1 Fe1 C1 N2 -144(7) . . . . ?
C1 Fe1 C2 N3 6(7) . . . . ?
N1 Fe1 C2 N3 -171(7) . . . . ?
P2 Fe1 C2 N3 -88(7) . . . . ?
P1 Fe1 C2 N3 104(7) . . . . ?
C16 P1 C3 C11 -174.1(4) . . . . ?
Fe1 P1 C3 C11 13.5(4) . . . . ?
C16 P1 C3 C43 14.5(6) . . . . ?
Fe1 P1 C3 C43 -158.0(4) . . . . ?
C34 P2 C4 C15 -178.5(4) . . . . ?
Fe1 P2 C4 C15 -17.6(4) . . . . ?
C34 P2 C4 C49 7.5(6) . . . . ?
Fe1 P2 C4 C49 168.4(5) . . . . ?
Fe1 C1 N2 Si1 -13(8) . . . . ?
C1 N2 Si1 C6 -114.6(13) . . . . ?
C1 N2 Si1 C5 122.7(13) . . . . ?
C1 N2 Si1 C7 2.7(14) . . . . ?
Fe1 C2 N3 Si2 -52(10) . . . . ?
C2 N3 Si2 C9 -72(4) . . . . ?
C2 N3 Si2 C10 164(4) . . . . ?
C2 N3 Si2 C8 45(4) . . . . ?
C15 N1 C11 C12 -2.7(8) . . . . ?
Fe1 N1 C11 C12 -180.0(4) . . . . ?
C15 N1 C11 C3 169.1(4) . . . . ?
Fe1 N1 C11 C3 -8.1(6) . . . . ?
C43 C3 C11 C12 -20.8(8) . . . . ?
P1 C3 C11 C12 167.0(5) . . . . ?
C43 C3 C11 N1 167.7(5) . . . . ?
P1 C3 C11 N1 -4.5(6) . . . . ?
N1 C11 C12 C13 -2.3(8) . . . . ?
C3 C11 C12 C13 -173.4(5) . . . . ?
C11 C12 C13 C14 4.6(9) . . . . ?
C12 C13 C14 C15 -2.0(9) . . . . ?
C11 N1 C15 C14 5.3(7) . . . . ?
Fe1 N1 C15 C14 -177.4(4) . . . . ?
C11 N1 C15 C4 -173.0(5) . . . . ?
Fe1 N1 C15 C4 4.3(6) . . . . ?
C13 C14 C15 N1 -3.0(8) . . . . ?
C13 C14 C15 C4 175.2(5) . . . . ?
C49 C4 C15 N1 -176.3(5) . . . . ?
P2 C4 C15 N1 9.4(6) . . . . ?
C49 C4 C15 C14 5.4(8) . . . . ?
P2 C4 C15 C14 -168.9(5) . . . . ?
C3 P1 C16 C21 95.2(5) . . . . ?
Fe1 P1 C16 C21 -96.3(5) . . . . ?
C3 P1 C16 C17 -76.3(5) . . . . ?
Fe1 P1 C16 C17 92.2(5) . . . . ?
C21 C16 C17 C18 -9.2(8) . . . . ?
P1 C16 C17 C18 162.4(4) . . . . ?
C21 C16 C17 C22 165.2(5) . . . . ?
P1 C16 C17 C22 -23.1(7) . . . . ?
C16 C17 C18 C19 2.6(9) . . . . ?
C22 C17 C18 C19 -172.2(5) . . . . ?
C17 C18 C19 C20 4.7(9) . . . . ?
C17 C18 C19 C26 -175.5(5) . . . . ?
C18 C19 C20 C21 -5.3(9) . . . . ?
C26 C19 C20 C21 174.9(5) . . . . ?
C19 C20 C21 C16 -1.5(9) . . . . ?
C19 C20 C21 C30 179.0(5) . . . . ?
C17 C16 C21 C20 8.7(8) . . . . ?
P1 C16 C21 C20 -163.2(4) . . . . ?
C17 C16 C21 C30 -171.8(5) . . . . ?
P1 C16 C21 C30 16.3(8) . . . . ?
C18 C17 C22 C25 2.4(7) . . . . ?
C16 C17 C22 C25 -172.2(5) . . . . ?
C18 C17 C22 C23 -119.1(6) . . . . ?
C16 C17 C22 C23 66.4(7) . . . . ?
C18 C17 C22 C24 118.9(6) . . . . ?
C16 C17 C22 C24 -55.7(7) . . . . ?
C20 C19 C26 C29 -106.4(7) . . . . ?
C18 C19 C26 C29 73.8(7) . . . . ?
C20 C19 C26 C28 13.0(8) . . . . ?
C18 C19 C26 C28 -166.8(6) . . . . ?
C20 C19 C26 C27 135.1(6) . . . . ?
C18 C19 C26 C27 -44.7(8) . . . . ?
C20 C21 C30 C31 -128.6(6) . . . . ?
C16 C21 C30 C31 51.8(8) . . . . ?
C20 C21 C30 C32 105.2(6) . . . . ?
C16 C21 C30 C32 -74.3(7) . . . . ?
C20 C21 C30 C33 -12.4(7) . . . . ?
C16 C21 C30 C33 168.0(5) . . . . ?
C4 P2 C34 C39 -123.2(5) . . . . ?
Fe1 P2 C34 C39 81.9(6) . . . . ?
C4 P2 C34 C35 64.6(6) . . . . ?
Fe1 P2 C34 C35 -90.3(6) . . . . ?
C39 C34 C35 C36 4.1(10) . . . . ?
P2 C34 C35 C36 176.2(6) . . . . ?
C39 C34 C35 C40 -178.9(7) . . . . ?
P2 C34 C35 C40 -6.8(9) . . . . ?
C34 C35 C36 C37 -5.7(12) . . . . ?
C40 C35 C36 C37 177.3(8) . . . . ?
C35 C36 C37 C38 7.0(12) . . . . ?
C35 C36 C37 C41 -176.6(8) . . . . ?
C36 C37 C38 C39 -6.9(11) . . . . ?
C41 C37 C38 C39 176.6(7) . . . . ?
C37 C38 C39 C34 5.8(10) . . . . ?
C37 C38 C39 C42 -177.5(7) . . . . ?
C35 C34 C39 C38 -4.3(10) . . . . ?
P2 C34 C39 C38 -176.6(5) . . . . ?
C35 C34 C39 C42 179.1(6) . . . . ?
P2 C34 C39 C42 6.8(9) . . . . ?
C11 C3 C43 C44 -43.3(7) . . . . ?
P1 C3 C43 C44 127.5(5) . . . . ?
C11 C3 C43 C48 141.2(5) . . . . ?
P1 C3 C43 C48 -48.0(7) . . . . ?
C48 C43 C44 C45 -1.4(8) . . . . ?
C3 C43 C44 C45 -177.1(5) . . . . ?
C43 C44 C45 C46 3.4(9) . . . . ?
C44 C45 C46 C47 -3.6(9) . . . . ?
C45 C46 C47 C48 2.0(9) . . . . ?
C46 C47 C48 C43 0.0(9) . . . . ?
C44 C43 C48 C47 -0.3(8) . . . . ?
C3 C43 C48 C47 175.4(5) . . . . ?
C15 C4 C49 C54 -126.2(7) . . . . ?
P2 C4 C49 C54 47.0(8) . . . . ?
C15 C4 C49 C50 54.2(8) . . . . ?
P2 C4 C49 C50 -132.7(6) . . . . ?
C54 C49 C50 C51 -0.1(9) . . . . ?
C4 C49 C50 C51 179.6(5) . . . . ?
C49 C50 C51 C52 -1.0(9) . . . . ?
C50 C51 C52 C53 2.0(10) . . . . ?
C51 C52 C53 C54 -1.9(11) . . . . ?
C50 C49 C54 C53 0.2(9) . . . . ?
C4 C49 C54 C53 -179.5(6) . . . . ?
C52 C53 C54 C49 0.8(10) . . . . ?
C56 O1 C56 C55 16(52) 2_777 . . . ?
C57 O1 C56 C55 176(3) 2_777 . . . ?
C57 O1 C56 C55 -4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 973731'
