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

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#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H40 Fe N O P3'
_chemical_formula_weight         495.32

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   17.694(4)
_cell_length_b                   9.5613(19)
_cell_length_c                   33.263(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                90.00
_cell_volume                     5626.1(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2140
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.22

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8997
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            13029
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4895
_reflns_number_gt                3085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1501P)²+4.2083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4895
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2612
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.010
_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
C1 C -0.1522(5) 0.5558(8) 0.0285(2) 0.068(2) Uani 1 1 d . . .
H1A H -0.1641 0.6460 0.0174 0.102 Uiso 1 1 calc R . .
H1B H -0.1821 0.4856 0.0150 0.102 Uiso 1 1 calc R . .
H1C H -0.0996 0.5363 0.0251 0.102 Uiso 1 1 calc R . .
C2 C -0.0018(4) 0.8872(7) 0.17213(18) 0.0427(16) Uani 1 1 d . . .
C3 C -0.0069(4) 0.8965(7) 0.21590(18) 0.0446(16) Uani 1 1 d . . .
C4 C 0.0578(10) 0.8953(14) 0.2405(4) 0.055(4) Uani 0.50 1 d P . .
H4 H 0.1054 0.8837 0.2276 0.067 Uiso 0.50 1 d PR . .
C4A C -0.0001(10) 0.7766(16) 0.2403(4) 0.062(4) Uani 0.50 1 d P . .
H4A H 0.0058 0.6858 0.2285 0.075 Uiso 0.50 1 d PR . .
C5 C 0.0576(13) 0.9090(18) 0.2790(5) 0.074(5) Uani 0.50 1 d P . .
H5 H 0.1039 0.9131 0.2946 0.088 Uiso 0.50 1 d PR . .
C5A C 0.0010(10) 0.7911(17) 0.2806(4) 0.064(4) Uani 0.50 1 d P . .
H5A H 0.0062 0.7109 0.2978 0.077 Uiso 0.50 1 d PR . .
C6 C -0.0114(8) 0.9182(9) 0.2970(2) 0.082(3) Uani 1 1 d . . .
H6 H -0.0130 0.9182 0.3259 0.098 Uiso 1 1 d R . .
C7 C -0.0816(12) 0.9234(16) 0.2745(5) 0.069(5) Uani 0.50 1 d P . .
H7 H -0.1289 0.9392 0.2874 0.083 Uiso 0.50 1 d PR . .
C7A C -0.0216(10) 1.0329(16) 0.2731(4) 0.060(4) Uani 0.50 1 d P . .
H7A H -0.0353 1.1211 0.2846 0.072 Uiso 0.50 1 d PR . .
C8 C -0.0775(10) 0.9114(14) 0.2341(4) 0.058(4) Uani 0.50 1 d P . .
H8 H -0.1228 0.9105 0.2177 0.070 Uiso 0.50 1 d PR . .
C8A C -0.0181(10) 1.0211(14) 0.2330(4) 0.058(4) Uani 0.50 1 d P . .
H8A H -0.0193 1.1036 0.2165 0.070 Uiso 0.50 1 d PR . .
C9 C -0.0749(5) 1.1854(10) 0.1139(2) 0.072(2) Uani 1 1 d . . .
H9A H -0.0405 1.2493 0.1270 0.108 Uiso 1 1 calc R . .
H9B H -0.0941 1.1209 0.1333 0.108 Uiso 1 1 calc R . .
H9C H -0.1161 1.2366 0.1018 0.108 Uiso 1 1 calc R . .
C10 C -0.1052(4) 1.0303(9) 0.0455(2) 0.061(2) Uani 1 1 d . . .
H10A H -0.1316 0.9586 0.0597 0.091 Uiso 1 1 calc R . .
H10B H -0.0874 0.9931 0.0206 0.091 Uiso 1 1 calc R . .
H10C H -0.1388 1.1071 0.0400 0.091 Uiso 1 1 calc R . .
C11 C -0.0005(5) 1.2311(8) 0.0422(2) 0.065(2) Uani 1 1 d . . .
H11A H -0.0249 1.3158 0.0504 0.097 Uiso 1 1 calc R . .
H11B H -0.0163 1.2082 0.0152 0.097 Uiso 1 1 calc R . .
H11C H 0.0533 1.2440 0.0433 0.097 Uiso 1 1 calc R . .
C12 C 0.1362(4) 1.2486(8) 0.1232(2) 0.063(2) Uani 1 1 d . . .
H12A H 0.1292 1.2333 0.1514 0.094 Uiso 1 1 calc R . .
H12B H 0.0918 1.2922 0.1117 0.094 Uiso 1 1 calc R . .
H12C H 0.1791 1.3084 0.1196 0.094 Uiso 1 1 calc R . .
C13 C 0.2354(4) 1.0329(9) 0.1284(3) 0.066(2) Uani 1 1 d . . .
H13A H 0.2598 0.9549 0.1160 0.099 Uiso 1 1 calc R . .
H13B H 0.2205 1.0073 0.1550 0.099 Uiso 1 1 calc R . .
H13C H 0.2698 1.1104 0.1300 0.099 Uiso 1 1 calc R . .
C14 C 0.1979(5) 1.1399(9) 0.0534(2) 0.066(2) Uani 1 1 d . . .
H14A H 0.2399 1.1991 0.0605 0.099 Uiso 1 1 calc R . .
H14B H 0.1625 1.1910 0.0368 0.099 Uiso 1 1 calc R . .
H14C H 0.2157 1.0599 0.0389 0.099 Uiso 1 1 calc R . .
C15 C 0.2052(4) 0.7582(9) 0.0583(3) 0.073(2) Uani 1 1 d . . .
H15A H 0.2391 0.8300 0.0677 0.109 Uiso 1 1 calc R . .
H15B H 0.1894 0.7779 0.0311 0.109 Uiso 1 1 calc R . .
H15C H 0.2305 0.6694 0.0593 0.109 Uiso 1 1 calc R . .
C16 C 0.1625(5) 0.6796(9) 0.1348(2) 0.074(2) Uani 1 1 d . . .
H16A H 0.1913 0.5978 0.1284 0.111 Uiso 1 1 calc R . .
H16B H 0.1224 0.6544 0.1524 0.111 Uiso 1 1 calc R . .
H16C H 0.1949 0.7470 0.1479 0.111 Uiso 1 1 calc R . .
C17 C 0.0811(5) 0.5959(8) 0.0680(3) 0.072(2) Uani 1 1 d . . .
H17A H 0.1179 0.5222 0.0679 0.108 Uiso 1 1 calc R . .
H17B H 0.0642 0.6150 0.0410 0.108 Uiso 1 1 calc R . .
H17C H 0.0389 0.5678 0.0837 0.108 Uiso 1 1 calc R . .
C18 C -0.1263(4) 0.6411(7) 0.09383(19) 0.0459(16) Uani 1 1 d . . .
C19 C -0.0731(4) 0.7315(7) 0.08028(19) 0.0460(17) Uani 1 1 d . . .
H19 H -0.0664 0.7396 0.0527 0.055 Uiso 1 1 calc R . .
C20 C -0.0286(4) 0.8118(7) 0.10622(17) 0.0443(16) Uani 1 1 d . . .
C21 C -0.0460(4) 0.8010(7) 0.14659(18) 0.0405(15) Uani 1 1 d . . .
C22 C -0.1017(4) 0.7087(8) 0.1597(2) 0.0530(19) Uani 1 1 d . . .
H22 H -0.1116 0.7024 0.1869 0.064 Uiso 1 1 calc R . .
C23 C -0.1413(4) 0.6287(8) 0.1332(2) 0.0516(18) Uani 1 1 d . . .
H23 H -0.1780 0.5666 0.1419 0.062 Uiso 1 1 calc R . .
Fe1 Fe 0.05558(5) 0.93829(9) 0.09616(3) 0.0379(3) Uani 1 1 d . . .
H1 H 0.056(4) 0.915(6) 0.0515(18) 0.053(19) Uiso 1 1 d . . .
N1 N 0.0494(3) 0.9550(6) 0.15270(16) 0.0440(14) Uani 1 1 d . . .
H1D H 0.0807 1.0081 0.1656 0.053 Uiso 1 1 calc R . .
O1 O -0.1680(3) 0.5550(5) 0.06886(16) 0.0652(15) Uani 1 1 d . . .
P1 P 0.15204(10) 1.08254(18) 0.09851(5) 0.0444(5) Uani 1 1 d . . .
P2 P -0.02605(10) 1.09024(19) 0.07565(5) 0.0440(5) Uani 1 1 d . . .
P3 P 0.12350(11) 0.75298(19) 0.08984(5) 0.0464(5) Uani 1 1 d . . .


_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
C1 O1 1.372(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.304(9) . ?
C2 C21 1.412(9) . ?
C2 C3 1.464(8) . ?
C3 C8A 1.337(15) . ?
C3 C4 1.390(17) . ?
C3 C4A 1.407(15) . ?
C3 C8 1.409(18) . ?
C4 C5 1.28(2) . ?
C4 H4 0.9600 . ?
C4A C5A 1.352(19) . ?
C4A H4A 0.9600 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9599 . ?
C5A C6 1.352(18) . ?
C5A H5A 0.9599 . ?
C6 C7A 1.362(17) . ?
C6 C7 1.44(2) . ?
C6 H6 0.9600 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9603 . ?
C7A C8A 1.335(19) . ?
C7A H7A 0.9599 . ?
C8 H8 0.9598 . ?
C8A H8A 0.9600 . ?
C9 P2 1.801(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 P2 1.801(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 P2 1.810(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 P1 1.813(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 P1 1.826(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 P1 1.810(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 P3 1.806(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 P3 1.775(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 P3 1.820(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.346(9) . ?
C18 C19 1.364(9) . ?
C18 O1 1.373(8) . ?
C19 C20 1.386(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(9) . ?
C20 Fe1 1.954(7) . ?
C21 C22 1.399(9) . ?
C22 C23 1.353(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
Fe1 N1 1.893(5) . ?
Fe1 P2 2.149(2) . ?
Fe1 P3 2.154(2) . ?
Fe1 P1 2.194(2) . ?
Fe1 H1 1.48(6) . ?
N1 H1D 0.8600 . ?

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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C21 112.1(6) . . ?
N1 C2 C3 121.2(6) . . ?
C21 C2 C3 125.9(6) . . ?
C8A C3 C4A 119.3(9) . . ?
C4 C3 C8 118.3(10) . . ?
C4 C3 C2 121.2(9) . . ?
C8 C3 C2 120.5(9) . . ?
C5 C4 C3 124.7(17) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 117.0 . . ?
C5A C4A C3 119.3(13) . . ?
C5A C4A H4A 120.0 . . ?
C4 C5 C6 117.4(17) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.0 . . ?
C4A C5A C6 119.5(13) . . ?
C4A C5A H5A 120.7 . . ?
C5A C6 C7A 120.4(11) . . ?
C5 C6 C7 122.7(11) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C6 116.5(17) . . ?
C8 C7 H7 121.6 . . ?
C6 C7 H7 121.8 . . ?
C8A C7A C6 120.6(13) . . ?
C6 C7A H7A 120.1 . . ?
C7 C8 C3 120.3(16) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 119.7 . . ?
C7A C8A C3 120.6(13) . . ?
C3 C8A H8A 119.3 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.1(6) . . ?
C23 C18 O1 114.9(6) . . ?
C19 C18 O1 123.0(6) . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 115.2(6) . . ?
C19 C20 Fe1 131.3(5) . . ?
C21 C20 Fe1 113.5(5) . . ?
C20 C21 C22 121.4(6) . . ?
C20 C21 C2 113.9(6) . . ?
C22 C21 C2 124.7(6) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C18 C23 C22 118.2(7) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
N1 Fe1 C20 79.7(2) . . ?
N1 Fe1 P2 101.78(17) . . ?
C20 Fe1 P2 87.9(2) . . ?
N1 Fe1 P3 102.30(17) . . ?
C20 Fe1 P3 86.4(2) . . ?
P2 Fe1 P3 153.86(8) . . ?
N1 Fe1 P1 88.50(18) . . ?
C20 Fe1 P1 168.10(18) . . ?
P2 Fe1 P1 95.91(8) . . ?
P3 Fe1 P1 94.89(8) . . ?
N1 Fe1 H1 176(2) . . ?
C20 Fe1 H1 96(3) . . ?
P2 Fe1 H1 79(2) . . ?
P3 Fe1 H1 76(2) . . ?
P1 Fe1 H1 96(3) . . ?
C2 N1 Fe1 120.6(5) . . ?
C2 N1 H1D 119.7 . . ?
Fe1 N1 H1D 119.7 . . ?
C18 O1 C1 118.0(6) . . ?
C14 P1 C12 100.8(4) . . ?
C14 P1 C13 99.2(4) . . ?
C12 P1 C13 96.4(4) . . ?
C14 P1 Fe1 121.6(3) . . ?
C12 P1 Fe1 116.0(3) . . ?
C13 P1 Fe1 118.4(3) . . ?
C9 P2 C10 100.1(4) . . ?
C9 P2 C11 100.7(4) . . ?
C10 P2 C11 95.6(4) . . ?
C9 P2 Fe1 116.6(3) . . ?
C10 P2 Fe1 118.1(3) . . ?
C11 P2 Fe1 121.5(3) . . ?
C16 P3 C15 101.6(4) . . ?
C16 P3 C17 99.2(4) . . ?
C15 P3 C17 96.7(4) . . ?
C16 P3 Fe1 116.7(3) . . ?
C15 P3 Fe1 119.3(3) . . ?
C17 P3 Fe1 119.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.146
_database_code_depnum_ccdc_archive 'CCDC 959625'
#######################################################################
#
#                 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_complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H42 Fe N O P3'
_chemical_formula_weight         509.35

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   36.1399(10)
_cell_length_b                   9.5531(4)
_cell_length_c                   17.9590(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.528(2)
_cell_angle_gamma                90.00
_cell_volume                     5912.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    47696
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8636
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18146
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6029
_reflns_number_gt                5353
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1300P)²+5.9523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6029
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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
O1 O 0.56623(8) 0.5536(3) 0.21486(16) 0.0555(6) Uani 1 1 d . . .
N1 N 0.65113(9) 0.9403(3) 0.04611(18) 0.0488(7) Uani 1 1 d . . .
H1D H 0.6643 0.9936 0.0231 0.059 Uiso 1 1 calc R . .
Fe1 Fe 0.594449(13) 0.93377(5) 0.00626(3) 0.03896(19) Uani 1 1 d . . .
P1 P 0.59724(3) 1.07838(9) -0.08816(5) 0.0460(2) Uani 1 1 d . . .
P2 P 0.57555(3) 1.09210(9) 0.07414(5) 0.0437(2) Uani 1 1 d . . .
P3 P 0.58579(3) 0.74695(8) -0.06569(5) 0.0438(2) Uani 1 1 d . . .
C1 C 0.62746(13) 1.0251(4) -0.1498(2) 0.0589(9) Uani 1 1 d . . .
H1A H 0.6263 1.0975 -0.1892 0.088 Uiso 1 1 calc R . .
H1B H 0.6177 0.9365 -0.1759 0.088 Uiso 1 1 calc R . .
H1C H 0.6544 1.0131 -0.1172 0.088 Uiso 1 1 calc R . .
C2 C 0.62129(13) 1.2471(4) -0.0583(3) 0.0617(10) Uani 1 1 d . . .
H2A H 0.6208 1.3017 -0.1048 0.093 Uiso 1 1 calc R . .
H2B H 0.6483 1.2311 -0.0269 0.093 Uiso 1 1 calc R . .
H2C H 0.6077 1.2987 -0.0273 0.093 Uiso 1 1 calc R . .
C3 C 0.55333(12) 1.1363(5) -0.1633(2) 0.0601(10) Uani 1 1 d . . .
H3A H 0.5605 1.1994 -0.1997 0.090 Uiso 1 1 calc R . .
H3B H 0.5363 1.1857 -0.1386 0.090 Uiso 1 1 calc R . .
H3C H 0.5397 1.0548 -0.1918 0.090 Uiso 1 1 calc R . .
C4 C 0.54791(13) 1.0357(4) 0.1394(2) 0.0547(9) Uani 1 1 d . . .
H4A H 0.5414 1.1175 0.1660 0.082 Uiso 1 1 calc R . .
H4B H 0.5636 0.9703 0.1783 0.082 Uiso 1 1 calc R . .
H4C H 0.5240 0.9892 0.1089 0.082 Uiso 1 1 calc R . .
C5 C 0.54155(12) 1.2289(4) 0.0249(2) 0.0545(8) Uani 1 1 d . . .
H5A H 0.5362 1.2908 0.0640 0.082 Uiso 1 1 calc R . .
H5B H 0.5173 1.1858 -0.0067 0.082 Uiso 1 1 calc R . .
H5C H 0.5529 1.2833 -0.0090 0.082 Uiso 1 1 calc R . .
C6 C 0.61303(13) 1.1954(5) 0.1439(2) 0.0631(10) Uani 1 1 d . . .
H6A H 0.6007 1.2623 0.1704 0.095 Uiso 1 1 calc R . .
H6B H 0.6283 1.2464 0.1160 0.095 Uiso 1 1 calc R . .
H6C H 0.6301 1.1329 0.1825 0.095 Uiso 1 1 calc R . .
C7 C 0.56307(13) 0.5926(4) -0.0379(2) 0.0544(9) Uani 1 1 d . . .
H7A H 0.5613 0.5180 -0.0763 0.082 Uiso 1 1 calc R . .
H7B H 0.5370 0.6168 -0.0363 0.082 Uiso 1 1 calc R . .
H7C H 0.5787 0.5603 0.0138 0.082 Uiso 1 1 calc R . .
C8 C 0.55483(13) 0.7557(4) -0.1671(2) 0.0600(10) Uani 1 1 d . . .
H8A H 0.5539 0.6635 -0.1915 0.090 Uiso 1 1 calc R . .
H8B H 0.5655 0.8243 -0.1957 0.090 Uiso 1 1 calc R . .
H8C H 0.5286 0.7839 -0.1684 0.090 Uiso 1 1 calc R . .
C9 C 0.62885(13) 0.6622(5) -0.0775(3) 0.0664(11) Uani 1 1 d . . .
H9A H 0.6211 0.5797 -0.1110 0.100 Uiso 1 1 calc R . .
H9B H 0.6459 0.6334 -0.0262 0.100 Uiso 1 1 calc R . .
H9C H 0.6427 0.7279 -0.1015 0.100 Uiso 1 1 calc R . .
C10 C 0.60388(10) 0.8068(3) 0.09720(18) 0.0426(7) Uani 1 1 d . . .
C11 C 0.57758(10) 0.7290(3) 0.12509(19) 0.0438(7) Uani 1 1 d . . .
H11A H 0.5505 0.7397 0.1006 0.053 Uiso 1 1 calc R . .
C12 C 0.59044(11) 0.6369(4) 0.1877(2) 0.0480(7) Uani 1 1 d . . .
C13 C 0.62991(12) 0.6208(4) 0.2272(2) 0.0564(9) Uani 1 1 d . . .
H13A H 0.6383 0.5582 0.2701 0.068 Uiso 1 1 calc R . .
C14 C 0.65644(11) 0.6973(4) 0.2030(2) 0.0544(8) Uani 1 1 d . . .
H14A H 0.6834 0.6887 0.2296 0.065 Uiso 1 1 calc R . .
C15 C 0.64368(10) 0.7880(4) 0.1387(2) 0.0476(7) Uani 1 1 d . . .
C16 C 0.66945(10) 0.8656(4) 0.1069(2) 0.0504(8) Uani 1 1 d . . .
C17 C 0.71289(12) 0.8571(5) 0.1368(3) 0.0687(11) Uani 1 1 d . . .
C18 C 0.73271(14) 0.7794(8) 0.0942(4) 0.100(2) Uani 1 1 d . . .
H18A H 0.7181 0.7326 0.0481 0.120 Uiso 1 1 calc R . .
C19 C 0.77232(17) 0.7689(11) 0.1169(4) 0.125(3) Uani 1 1 d . . .
H19A H 0.7848 0.7209 0.0849 0.150 Uiso 1 1 calc R . .
C20 C 0.79280(19) 0.8245(11) 0.1824(4) 0.123(3) Uani 1 1 d . . .
H20A H 0.8202 0.8127 0.1987 0.148 Uiso 1 1 calc R . .
C21 C 0.77626(18) 0.8987(8) 0.2278(4) 0.102(2) Uani 1 1 d . . .
H21A H 0.7919 0.9404 0.2747 0.122 Uiso 1 1 calc R . .
C22 C 0.73490(17) 0.9143(6) 0.2048(4) 0.0894(17) Uani 1 1 d . . .
C23 C 0.7172(2) 0.9961(9) 0.2529(5) 0.135(3) Uani 1 1 d . . .
H23A H 0.6889 0.9948 0.2299 0.203 Uiso 1 1 calc R . .
H23B H 0.7265 1.0929 0.2558 0.203 Uiso 1 1 calc R . .
H23C H 0.7242 0.9561 0.3055 0.203 Uiso 1 1 calc R . .
C24 C 0.52663(13) 0.5535(4) 0.1725(3) 0.0584(9) Uani 1 1 d . . .
H24A H 0.5127 0.4901 0.1975 0.088 Uiso 1 1 calc R . .
H24B H 0.5234 0.5220 0.1189 0.088 Uiso 1 1 calc R . .
H24C H 0.5162 0.6484 0.1714 0.088 Uiso 1 1 calc R . .
H100 H 0.5535(11) 0.917(4) -0.024(2) 0.047(10) Uiso 1 1 d . . .


_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
O1 C12 1.376(4) . ?
O1 C24 1.404(5) . ?
N1 C16 1.305(5) . ?
N1 Fe1 1.957(3) . ?
N1 H1D 0.8800 . ?
Fe1 C10 1.980(3) . ?
Fe1 P3 2.1700(9) . ?
Fe1 P2 2.1775(9) . ?
Fe1 P1 2.2129(9) . ?
Fe1 H100 1.42(4) . ?
P1 C3 1.832(4) . ?
P1 C2 1.833(4) . ?
P1 C1 1.846(4) . ?
P2 C5 1.829(4) . ?
P2 C6 1.832(4) . ?
P2 C4 1.836(4) . ?
P3 C9 1.822(4) . ?
P3 C7 1.829(4) . ?
P3 C8 1.830(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.412(5) . ?
C10 C15 1.418(5) . ?
C11 C12 1.393(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(5) . ?
C13 C14 1.376(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.405(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.437(5) . ?
C16 C17 1.501(5) . ?
C17 C22 1.355(7) . ?
C17 C18 1.407(8) . ?
C18 C19 1.369(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.299(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.348(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.433(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.450(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C12 O1 C24 117.5(3) . . ?
C16 N1 Fe1 120.0(2) . . ?
C16 N1 H1D 120.0 . . ?
Fe1 N1 H1D 120.0 . . ?
N1 Fe1 C10 79.45(13) . . ?
N1 Fe1 P3 101.04(9) . . ?
C10 Fe1 P3 86.86(10) . . ?
N1 Fe1 P2 104.08(9) . . ?
C10 Fe1 P2 88.22(10) . . ?
P3 Fe1 P2 153.04(4) . . ?
N1 Fe1 P1 88.62(9) . . ?
C10 Fe1 P1 168.06(10) . . ?
P3 Fe1 P1 95.10(4) . . ?
P2 Fe1 P1 95.15(4) . . ?
N1 Fe1 H100 175.2(16) . . ?
C10 Fe1 H100 98.3(16) . . ?
P3 Fe1 H100 74.5(16) . . ?
P2 Fe1 H100 80.1(16) . . ?
P1 Fe1 H100 93.5(16) . . ?
C3 P1 C2 100.3(2) . . ?
C3 P1 C1 100.31(19) . . ?
C2 P1 C1 95.9(2) . . ?
C3 P1 Fe1 121.59(14) . . ?
C2 P1 Fe1 116.88(15) . . ?
C1 P1 Fe1 117.35(14) . . ?
C5 P2 C6 101.3(2) . . ?
C5 P2 C4 95.91(19) . . ?
C6 P2 C4 98.9(2) . . ?
C5 P2 Fe1 120.25(13) . . ?
C6 P2 Fe1 117.71(15) . . ?
C4 P2 Fe1 118.47(13) . . ?
C9 P3 C7 98.20(19) . . ?
C9 P3 C8 101.1(2) . . ?
C7 P3 C8 96.78(19) . . ?
C9 P3 Fe1 117.36(15) . . ?
C7 P3 Fe1 119.79(13) . . ?
C8 P3 Fe1 119.38(14) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 115.6(3) . . ?
C11 C10 Fe1 130.4(3) . . ?
C15 C10 Fe1 114.0(2) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
O1 C12 C11 123.9(3) . . ?
O1 C12 C13 114.7(3) . . ?
C11 C12 C13 121.3(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C10 122.6(3) . . ?
C14 C15 C16 123.6(3) . . ?
C10 C15 C16 113.7(3) . . ?
N1 C16 C15 112.9(3) . . ?
N1 C16 C17 122.8(3) . . ?
C15 C16 C17 124.3(3) . . ?
C22 C17 C18 116.5(5) . . ?
C22 C17 C16 124.6(5) . . ?
C18 C17 C16 118.9(4) . . ?
C19 C18 C17 122.3(7) . . ?
C19 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C20 C19 C18 119.9(8) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 121.8(7) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 119.7(7) . . ?
C17 C22 C23 120.7(6) . . ?
C21 C22 C23 119.6(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 959626'
