# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bs02
_database_code_depnum_ccdc_archive 'CCDC 1032390'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
1,3-bis-(2,6-diisopropylphenyl)-1,3,2-diazaphospholenium-tricarbonyl-ferrate(-II)
_chemical_name_common            ?
_chemical_melting_point          >350C
_chemical_formula_moiety         'C29 H37 Fe N2 O3 P'
_chemical_formula_sum            'C29 H37 Fe N2 O3 P'
_chemical_formula_weight         548.43

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.9098(8)
_cell_length_b                   15.3843(11)
_cell_length_c                   17.7380(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.998(2)
_cell_angle_gamma                90.00
_cell_volume                     2931.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3685
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII duo'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21309
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.51
_reflns_number_total             6011
_reflns_number_gt                3685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII suite, 2008'
_computing_cell_refinement       'Bruker APEXII suite, 2008'
_computing_data_reduction        'Bruker APEXII suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 2008)'

_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)+(0.0389P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6011
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53265(4) 0.38701(3) 0.75222(2) 0.01967(12) Uani 1 1 d D . .
H1 H 0.6538(18) 0.3711(19) 0.7281(14) 0.041(9) Uiso 1 1 d D . .
C1A C 0.5912(3) 0.3253(2) 0.83445(17) 0.0258(7) Uani 1 1 d . . .
O1A O 0.6324(2) 0.28491(15) 0.88793(11) 0.0425(6) Uani 1 1 d . . .
C2B C 0.3835(3) 0.4107(2) 0.77717(18) 0.0307(8) Uani 1 1 d . . .
O2B O 0.28977(19) 0.42585(16) 0.79513(13) 0.0457(6) Uani 1 1 d . . .
C3C C 0.4871(3) 0.3244(2) 0.66699(17) 0.0277(8) Uani 1 1 d . . .
O3C O 0.4649(2) 0.28449(15) 0.61154(12) 0.0423(6) Uani 1 1 d . . .
P1 P 0.59958(6) 0.50772(5) 0.74371(4) 0.01477(17) Uani 1 1 d . . .
N2 N 0.56241(18) 0.60949(15) 0.76425(10) 0.0135(5) Uani 1 1 d . . .
C3 C 0.6495(2) 0.67158(19) 0.74896(14) 0.0176(6) Uani 1 1 d . . .
H3 H 0.6429 0.7323 0.7573 0.021 Uiso 1 1 calc R . .
C4 C 0.7422(2) 0.63422(18) 0.72127(14) 0.0180(6) Uani 1 1 d . . .
H4 H 0.8099 0.6653 0.7070 0.022 Uiso 1 1 calc R . .
N5 N 0.72896(19) 0.54475(15) 0.71558(11) 0.0138(5) Uani 1 1 d . . .
C6 C 0.8220(2) 0.48894(18) 0.69302(14) 0.0156(6) Uani 1 1 d . . .
C7 C 0.9075(2) 0.44772(18) 0.75119(14) 0.0171(6) Uani 1 1 d . . .
C8 C 0.9955(2) 0.39374(19) 0.72789(15) 0.0204(6) Uani 1 1 d . . .
H8 H 1.0542 0.3651 0.7656 0.024 Uiso 1 1 calc R . .
C9 C 1.0003(2) 0.38045(19) 0.65154(15) 0.0222(7) Uani 1 1 d . . .
H9 H 1.0615 0.3430 0.6372 0.027 Uiso 1 1 calc R . .
C10 C 0.9158(3) 0.42181(19) 0.59603(16) 0.0235(7) Uani 1 1 d . . .
H10 H 0.9203 0.4129 0.5436 0.028 Uiso 1 1 calc R . .
C11 C 0.8242(2) 0.47629(18) 0.61552(14) 0.0184(6) Uani 1 1 d . . .
C12 C 0.7315(3) 0.5209(2) 0.55300(15) 0.0238(7) Uani 1 1 d . . .
H12 H 0.6730 0.5560 0.5782 0.029 Uiso 1 1 calc R . .
C13 C 0.7978(3) 0.5824(2) 0.50552(17) 0.0393(9) Uani 1 1 d . . .
H13A H 0.7362 0.6106 0.4663 0.059 Uiso 1 1 calc R . .
H13B H 0.8565 0.5493 0.4808 0.059 Uiso 1 1 calc R . .
H13C H 0.8430 0.6267 0.5390 0.059 Uiso 1 1 calc R . .
C14 C 0.6557(3) 0.4535(2) 0.50170(17) 0.0390(9) Uani 1 1 d . . .
H14A H 0.5961 0.4831 0.4623 0.058 Uiso 1 1 calc R . .
H14B H 0.6105 0.4166 0.5326 0.058 Uiso 1 1 calc R . .
H14C H 0.7116 0.4175 0.4772 0.058 Uiso 1 1 calc R . .
C15 C 0.9055(2) 0.46445(19) 0.83568(15) 0.0203(7) Uani 1 1 d . . .
H15 H 0.8182 0.4795 0.8407 0.024 Uiso 1 1 calc R . .
C16 C 0.9443(3) 0.3857(2) 0.88622(15) 0.0337(8) Uani 1 1 d . . .
H16A H 0.9412 0.4003 0.9396 0.051 Uiso 1 1 calc R . .
H16B H 1.0292 0.3687 0.8816 0.051 Uiso 1 1 calc R . .
H16C H 0.8873 0.3373 0.8699 0.051 Uiso 1 1 calc R . .
C17 C 0.9879(3) 0.5426(2) 0.86368(16) 0.0333(8) Uani 1 1 d . . .
H17A H 0.9857 0.5530 0.9179 0.050 Uiso 1 1 calc R . .
H17B H 0.9572 0.5942 0.8338 0.050 Uiso 1 1 calc R . .
H17C H 1.0737 0.5307 0.8572 0.050 Uiso 1 1 calc R . .
C18 C 0.4756(2) 0.62984(17) 0.81536(14) 0.0155(6) Uani 1 1 d . . .
C19 C 0.3495(3) 0.64222(18) 0.78511(15) 0.0186(7) Uani 1 1 d . . .
C20 C 0.2726(3) 0.66608(19) 0.83640(16) 0.0239(7) Uani 1 1 d . . .
H20 H 0.1865 0.6753 0.8180 0.029 Uiso 1 1 calc R . .
C21 C 0.3182(3) 0.6766(2) 0.91334(16) 0.0261(7) Uani 1 1 d . . .
H21 H 0.2641 0.6943 0.9470 0.031 Uiso 1 1 calc R . .
C22 C 0.4429(3) 0.6615(2) 0.94161(15) 0.0256(7) Uani 1 1 d . . .
H22 H 0.4732 0.6680 0.9948 0.031 Uiso 1 1 calc R . .
C23 C 0.5244(3) 0.63706(18) 0.89323(14) 0.0186(7) Uani 1 1 d . . .
C24 C 0.6607(3) 0.6192(2) 0.92579(15) 0.0257(7) Uani 1 1 d . . .
H24 H 0.7019 0.6001 0.8824 0.031 Uiso 1 1 calc R . .
C25 C 0.7263(3) 0.7015(2) 0.9592(2) 0.0587(12) Uani 1 1 d . . .
H25A H 0.8138 0.6884 0.9793 0.088 Uiso 1 1 calc R . .
H25B H 0.6860 0.7231 1.0008 0.088 Uiso 1 1 calc R . .
H25C H 0.7214 0.7458 0.9191 0.088 Uiso 1 1 calc R . .
C26 C 0.6731(3) 0.5451(3) 0.98401(18) 0.0571(12) Uani 1 1 d . . .
H26A H 0.7614 0.5344 1.0038 0.086 Uiso 1 1 calc R . .
H26B H 0.6352 0.4924 0.9592 0.086 Uiso 1 1 calc R . .
H26C H 0.6307 0.5611 1.0264 0.086 Uiso 1 1 calc R . .
C27 C 0.2995(2) 0.63010(19) 0.70023(14) 0.0206(7) Uani 1 1 d . . .
H27 H 0.3439 0.5794 0.6821 0.025 Uiso 1 1 calc R . .
C28 C 0.1584(3) 0.6108(2) 0.68235(17) 0.0339(8) Uani 1 1 d . . .
H28A H 0.1324 0.6030 0.6270 0.051 Uiso 1 1 calc R . .
H28B H 0.1125 0.6594 0.6997 0.051 Uiso 1 1 calc R . .
H28C H 0.1408 0.5576 0.7090 0.051 Uiso 1 1 calc R . .
C29 C 0.3298(3) 0.7097(2) 0.65623(15) 0.0318(8) Uani 1 1 d . . .
H29A H 0.2987 0.7013 0.6015 0.048 Uiso 1 1 calc R . .
H29B H 0.4202 0.7183 0.6645 0.048 Uiso 1 1 calc R . .
H29C H 0.2901 0.7610 0.6743 0.048 Uiso 1 1 calc R . .


_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 C1A 1.765(3) . ?
Fe1 C3C 1.789(3) . ?
Fe1 C2B 1.797(3) . ?
Fe1 P1 2.0107(9) . ?
Fe1 H1 1.479(17) . ?
C1A O1A 1.157(3) . ?
C2B O2B 1.146(3) . ?
C3C O3C 1.149(3) . ?
P1 N2 1.673(2) . ?
P1 N5 1.676(2) . ?
N2 C3 1.406(3) . ?
N2 C18 1.454(3) . ?
C3 C4 1.330(4) . ?
C3 H3 0.9500 . ?
C4 N5 1.386(3) . ?
C4 H4 0.9500 . ?
N5 C6 1.438(3) . ?
C6 C11 1.393(3) . ?
C6 C7 1.415(3) . ?
C7 C8 1.385(4) . ?
C7 C15 1.524(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.527(4) . ?
C12 C14 1.526(4) . ?
C12 C13 1.529(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(4) . ?
C15 C17 1.532(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.396(3) . ?
C18 C19 1.401(4) . ?
C19 C20 1.390(4) . ?
C19 C27 1.521(3) . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.525(4) . ?
C24 C25 1.523(4) . ?
C24 C26 1.528(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.519(4) . ?
C27 C28 1.547(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C1A Fe1 C3C 114.63(13) . . ?
C1A Fe1 C2B 96.86(14) . . ?
C3C Fe1 C2B 100.76(14) . . ?
C1A Fe1 P1 118.35(10) . . ?
C3C Fe1 P1 119.01(10) . . ?
C2B Fe1 P1 100.79(11) . . ?
C1A Fe1 H1 86.3(10) . . ?
C3C Fe1 H1 78.3(10) . . ?
C2B Fe1 H1 176.8(11) . . ?
P1 Fe1 H1 77.1(11) . . ?
O1A C1A Fe1 178.4(3) . . ?
O2B C2B Fe1 178.2(3) . . ?
O3C C3C Fe1 175.9(3) . . ?
N2 P1 N5 89.73(11) . . ?
N2 P1 Fe1 137.98(8) . . ?
N5 P1 Fe1 132.20(9) . . ?
C3 N2 C18 120.6(2) . . ?
C3 N2 P1 113.34(18) . . ?
C18 N2 P1 123.08(18) . . ?
C4 C3 N2 111.1(3) . . ?
C4 C3 H3 124.4 . . ?
N2 C3 H3 124.4 . . ?
C3 C4 N5 112.3(3) . . ?
C3 C4 H4 123.8 . . ?
N5 C4 H4 123.8 . . ?
C4 N5 C6 122.9(2) . . ?
C4 N5 P1 113.48(18) . . ?
C6 N5 P1 123.46(19) . . ?
C11 C6 C7 122.3(2) . . ?
C11 C6 N5 119.5(2) . . ?
C7 C6 N5 118.2(2) . . ?
C8 C7 C6 117.0(2) . . ?
C8 C7 C15 121.6(2) . . ?
C6 C7 C15 121.4(2) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 117.7(2) . . ?
C6 C11 C12 122.1(2) . . ?
C10 C11 C12 120.2(2) . . ?
C14 C12 C11 110.5(3) . . ?
C14 C12 C13 110.6(2) . . ?
C11 C12 C13 111.2(2) . . ?
C14 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C7 113.2(2) . . ?
C16 C15 C17 110.3(2) . . ?
C7 C15 C17 110.1(2) . . ?
C16 C15 H15 107.7 . . ?
C7 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 123.3(2) . . ?
C23 C18 N2 117.2(2) . . ?
C19 C18 N2 119.5(2) . . ?
C20 C19 C18 116.7(2) . . ?
C20 C19 C27 121.8(2) . . ?
C18 C19 C27 121.5(2) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 117.3(3) . . ?
C22 C23 C24 120.1(2) . . ?
C18 C23 C24 122.6(2) . . ?
C25 C24 C23 111.1(3) . . ?
C25 C24 C26 112.1(3) . . ?
C23 C24 C26 110.9(3) . . ?
C25 C24 H24 107.5 . . ?
C23 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C19 109.7(2) . . ?
C29 C27 C28 110.3(2) . . ?
C19 C27 C28 113.5(2) . . ?
C29 C27 H27 107.7 . . ?
C19 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3C Fe1 C1A O1A 87(10) . . . . ?
C2B Fe1 C1A O1A -168(10) . . . . ?
P1 Fe1 C1A O1A -62(10) . . . . ?
C1A Fe1 C2B O2B 31(9) . . . . ?
C3C Fe1 C2B O2B 148(9) . . . . ?
P1 Fe1 C2B O2B -89(9) . . . . ?
C1A Fe1 C3C O3C -86(4) . . . . ?
C2B Fe1 C3C O3C 171(4) . . . . ?
P1 Fe1 C3C O3C 62(4) . . . . ?
C1A Fe1 P1 N2 -93.65(15) . . . . ?
C3C Fe1 P1 N2 119.14(15) . . . . ?
C2B Fe1 P1 N2 10.29(14) . . . . ?
C1A Fe1 P1 N5 81.80(15) . . . . ?
C3C Fe1 P1 N5 -65.41(15) . . . . ?
C2B Fe1 P1 N5 -174.26(14) . . . . ?
N5 P1 N2 C3 0.32(17) . . . . ?
Fe1 P1 N2 C3 176.96(12) . . . . ?
N5 P1 N2 C18 -160.13(19) . . . . ?
Fe1 P1 N2 C18 16.5(2) . . . . ?
C18 N2 C3 C4 161.1(2) . . . . ?
P1 N2 C3 C4 0.1(3) . . . . ?
N2 C3 C4 N5 -0.5(3) . . . . ?
C3 C4 N5 C6 -174.9(2) . . . . ?
C3 C4 N5 P1 0.8(3) . . . . ?
N2 P1 N5 C4 -0.63(18) . . . . ?
Fe1 P1 N5 C4 -177.59(13) . . . . ?
N2 P1 N5 C6 175.05(19) . . . . ?
Fe1 P1 N5 C6 -1.9(2) . . . . ?
C4 N5 C6 C11 -84.0(3) . . . . ?
P1 N5 C6 C11 100.7(3) . . . . ?
C4 N5 C6 C7 96.8(3) . . . . ?
P1 N5 C6 C7 -78.5(3) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
N5 C6 C7 C8 179.5(2) . . . . ?
C11 C6 C7 C15 178.4(3) . . . . ?
N5 C6 C7 C15 -2.5(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C15 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C7 C6 C11 C10 -0.9(4) . . . . ?
N5 C6 C11 C10 179.9(2) . . . . ?
C7 C6 C11 C12 180.0(3) . . . . ?
N5 C6 C11 C12 0.8(4) . . . . ?
C9 C10 C11 C6 1.2(4) . . . . ?
C9 C10 C11 C12 -179.7(3) . . . . ?
C6 C11 C12 C14 -120.1(3) . . . . ?
C10 C11 C12 C14 60.9(4) . . . . ?
C6 C11 C12 C13 116.8(3) . . . . ?
C10 C11 C12 C13 -62.3(4) . . . . ?
C8 C7 C15 C16 -34.7(4) . . . . ?
C6 C7 C15 C16 147.4(3) . . . . ?
C8 C7 C15 C17 89.3(3) . . . . ?
C6 C7 C15 C17 -88.7(3) . . . . ?
C3 N2 C18 C23 -71.0(3) . . . . ?
P1 N2 C18 C23 88.1(3) . . . . ?
C3 N2 C18 C19 108.2(3) . . . . ?
P1 N2 C18 C19 -92.7(3) . . . . ?
C23 C18 C19 C20 2.5(4) . . . . ?
N2 C18 C19 C20 -176.6(2) . . . . ?
C23 C18 C19 C27 -177.5(3) . . . . ?
N2 C18 C19 C27 3.3(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C27 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C18 1.0(4) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C19 C18 C23 C22 -2.9(4) . . . . ?
N2 C18 C23 C22 176.3(3) . . . . ?
C19 C18 C23 C24 177.0(3) . . . . ?
N2 C18 C23 C24 -3.8(4) . . . . ?
C22 C23 C24 C25 -65.2(4) . . . . ?
C18 C23 C24 C25 114.8(3) . . . . ?
C22 C23 C24 C26 60.1(4) . . . . ?
C18 C23 C24 C26 -119.8(3) . . . . ?
C20 C19 C27 C29 101.2(3) . . . . ?
C18 C19 C27 C29 -78.8(3) . . . . ?
C20 C19 C27 C28 -22.7(4) . . . . ?
C18 C19 C27 C28 157.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.51
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.071

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bs03
_database_code_depnum_ccdc_archive 'CCDC 1032391'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
bis(1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholenium)-dicarbonyl-ferrate(-II)
_chemical_name_common            ?
_chemical_melting_point          >350C
_chemical_formula_moiety         'C54 H72 Fe N4 O2 P2'
_chemical_formula_sum            'C54 H72 Fe N4 O2 P2'
_chemical_formula_weight         926.95

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.5063(5)
_cell_length_b                   21.9821(8)
_cell_length_c                   18.0479(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7750(10)
_cell_angle_gamma                90.00
_cell_volume                     5102.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6259
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      25.0

_exptl_crystal_description       squares
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII duo'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32673
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8997
_reflns_number_gt                6259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII suite, 2008'
_computing_cell_refinement       'Bruker APEXII suite, 2008'
_computing_data_reduction        'Bruker APEXII suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 2008)'

_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)+(0.0283P)²+2.3477P] 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         8997
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.48330(2) 0.634926(15) 0.794881(19) 0.01453(9) Uani 1 1 d . . .
C1A C 0.41569(18) 0.57891(11) 0.83036(14) 0.0219(6) Uani 1 1 d . . .
O1A O 0.36791(13) 0.54420(8) 0.85379(11) 0.0352(5) Uani 1 1 d . . .
C2B C 0.53643(17) 0.68506(12) 0.87394(15) 0.0252(6) Uani 1 1 d . . .
O2B O 0.57281(13) 0.71432(9) 0.92874(11) 0.0433(5) Uani 1 1 d . . .
P1 P 0.60108(4) 0.58833(3) 0.77562(3) 0.01384(14) Uani 1 1 d . . .
N2 N 0.63720(13) 0.51435(8) 0.79075(11) 0.0165(4) Uani 1 1 d . . .
C3 C 0.72973(17) 0.50035(11) 0.77529(14) 0.0216(6) Uani 1 1 d . . .
H3 H 0.7597 0.4609 0.7806 0.026 Uiso 1 1 calc R . .
C4 C 0.77068(17) 0.54901(11) 0.75232(14) 0.0207(6) Uani 1 1 d . . .
H4 H 0.8336 0.5485 0.7392 0.025 Uiso 1 1 calc R . .
N5 N 0.71035(13) 0.60109(8) 0.74973(11) 0.0154(4) Uani 1 1 d . . .
C6 C 0.75403(16) 0.66056(10) 0.74404(14) 0.0159(5) Uani 1 1 d . . .
C7 C 0.73211(15) 0.68852(10) 0.67128(13) 0.0162(5) Uani 1 1 d . . .
C8 C 0.78343(16) 0.74285(10) 0.66650(14) 0.0189(5) Uani 1 1 d . . .
H8 H 0.7707 0.7624 0.6176 0.023 Uiso 1 1 calc R . .
C9 C 0.85243(17) 0.76855(11) 0.73189(14) 0.0208(6) Uani 1 1 d . . .
H9 H 0.8875 0.8052 0.7276 0.025 Uiso 1 1 calc R . .
C10 C 0.87046(16) 0.74087(11) 0.80347(14) 0.0201(6) Uani 1 1 d . . .
H10 H 0.9172 0.7593 0.8482 0.024 Uiso 1 1 calc R . .
C11 C 0.82183(16) 0.68654(11) 0.81172(14) 0.0182(5) Uani 1 1 d . . .
C12 C 0.84421(17) 0.65697(11) 0.89120(14) 0.0224(6) Uani 1 1 d . . .
H12 H 0.7909 0.6245 0.8870 0.027 Uiso 1 1 calc R . .
C13 C 0.9511(2) 0.62651(14) 0.91609(16) 0.0401(7) Uani 1 1 d . . .
H13A H 0.9633 0.6077 0.9673 0.060 Uiso 1 1 calc R . .
H13B H 1.0049 0.6571 0.9188 0.060 Uiso 1 1 calc R . .
H13C H 0.9537 0.5952 0.8781 0.060 Uiso 1 1 calc R . .
C14 C 0.83561(19) 0.70193(12) 0.95367(15) 0.0284(6) Uani 1 1 d . . .
H14A H 0.8505 0.6808 1.0037 0.043 Uiso 1 1 calc R . .
H14B H 0.7651 0.7188 0.9392 0.043 Uiso 1 1 calc R . .
H14C H 0.8858 0.7350 0.9581 0.043 Uiso 1 1 calc R . .
C15 C 0.65814(16) 0.66017(11) 0.59880(14) 0.0189(5) Uani 1 1 d . . .
H15 H 0.6120 0.6315 0.6160 0.023 Uiso 1 1 calc R . .
C16 C 0.71850(18) 0.62280(12) 0.55561(15) 0.0289(6) Uani 1 1 d . . .
H16A H 0.6698 0.6046 0.5091 0.043 Uiso 1 1 calc R . .
H16B H 0.7572 0.5905 0.5898 0.043 Uiso 1 1 calc R . .
H16C H 0.7673 0.6493 0.5403 0.043 Uiso 1 1 calc R . .
C17 C 0.58859(18) 0.70675(12) 0.54520(15) 0.0286(6) Uani 1 1 d . . .
H17A H 0.5423 0.6861 0.4996 0.043 Uiso 1 1 calc R . .
H17B H 0.6317 0.7362 0.5283 0.043 Uiso 1 1 calc R . .
H17C H 0.5470 0.7280 0.5731 0.043 Uiso 1 1 calc R . .
C18 C 0.59260(16) 0.47263(10) 0.83406(14) 0.0171(5) Uani 1 1 d . . .
C19 C 0.64174(17) 0.46648(11) 0.91384(14) 0.0226(6) Uani 1 1 d . . .
C20 C 0.5993(2) 0.42516(11) 0.95443(15) 0.0291(6) Uani 1 1 d . . .
H20 H 0.6313 0.4197 1.0087 0.035 Uiso 1 1 calc R . .
C21 C 0.51188(19) 0.39222(12) 0.91695(15) 0.0297(6) Uani 1 1 d . . .
H21 H 0.4847 0.3638 0.9453 0.036 Uiso 1 1 calc R . .
C22 C 0.46360(18) 0.40027(11) 0.83866(15) 0.0248(6) Uani 1 1 d . . .
H22 H 0.4031 0.3773 0.8136 0.030 Uiso 1 1 calc R . .
C23 C 0.50132(17) 0.44125(10) 0.79547(14) 0.0175(5) Uani 1 1 d . . .
C24 C 0.44639(17) 0.45162(11) 0.70999(14) 0.0220(6) Uani 1 1 d . . .
H24 H 0.4558 0.4955 0.6992 0.026 Uiso 1 1 calc R . .
C25 C 0.49699(19) 0.41466(13) 0.66017(15) 0.0325(7) Uani 1 1 d . . .
H25A H 0.4604 0.4220 0.6050 0.049 Uiso 1 1 calc R . .
H25B H 0.4933 0.3713 0.6717 0.049 Uiso 1 1 calc R . .
H25C H 0.5699 0.4268 0.6717 0.049 Uiso 1 1 calc R . .
C26 C 0.32935(18) 0.43974(12) 0.68655(16) 0.0321(7) Uani 1 1 d . . .
H26A H 0.2985 0.4477 0.6308 0.048 Uiso 1 1 calc R . .
H26B H 0.2976 0.4667 0.7162 0.048 Uiso 1 1 calc R . .
H26C H 0.3169 0.3973 0.6976 0.048 Uiso 1 1 calc R . .
C27 C 0.73555(18) 0.50428(11) 0.95768(15) 0.0267(6) Uani 1 1 d . . .
H27 H 0.7616 0.5256 0.9183 0.032 Uiso 1 1 calc R . .
C28 C 0.7041(2) 0.55285(12) 1.00658(15) 0.0330(7) Uani 1 1 d . . .
H28A H 0.7652 0.5771 1.0340 0.050 Uiso 1 1 calc R . .
H28B H 0.6759 0.5333 1.0446 0.050 Uiso 1 1 calc R . .
H28C H 0.6511 0.5794 0.9726 0.050 Uiso 1 1 calc R . .
C29 C 0.8240(2) 0.46508(13) 1.00778(18) 0.0483(9) Uani 1 1 d . . .
H29A H 0.8829 0.4911 1.0346 0.072 Uiso 1 1 calc R . .
H29B H 0.8458 0.4360 0.9746 0.072 Uiso 1 1 calc R . .
H29C H 0.8001 0.4429 1.0463 0.072 Uiso 1 1 calc R . .
P2 P 0.37608(4) 0.68461(3) 0.71583(3) 0.01324(13) Uani 1 1 d . . .
N30 N 0.33709(13) 0.75795(8) 0.71799(11) 0.0148(4) Uani 1 1 d . . .
C31 C 0.25301(16) 0.77467(11) 0.65468(13) 0.0169(5) Uani 1 1 d . . .
H31 H 0.2243 0.8145 0.6467 0.020 Uiso 1 1 calc R . .
C32 C 0.21787(16) 0.72820(10) 0.60675(14) 0.0172(5) Uani 1 1 d . . .
H32 H 0.1613 0.7308 0.5601 0.021 Uiso 1 1 calc R . .
N33 N 0.27427(13) 0.67494(8) 0.63330(10) 0.0137(4) Uani 1 1 d . . .
C34 C 0.22993(15) 0.61678(10) 0.60333(13) 0.0147(5) Uani 1 1 d . . .
C35 C 0.26058(16) 0.58810(10) 0.54474(13) 0.0154(5) Uani 1 1 d . . .
C36 C 0.21011(16) 0.53450(10) 0.51316(14) 0.0193(5) Uani 1 1 d . . .
H36 H 0.2285 0.5148 0.4723 0.023 Uiso 1 1 calc R . .
C37 C 0.13399(17) 0.50949(11) 0.54008(14) 0.0220(6) Uani 1 1 d . . .
H37 H 0.1007 0.4728 0.5181 0.026 Uiso 1 1 calc R . .
C38 C 0.10613(16) 0.53780(11) 0.59893(14) 0.0207(6) Uani 1 1 d . . .
H38 H 0.0542 0.5199 0.6175 0.025 Uiso 1 1 calc R . .
C39 C 0.15247(16) 0.59193(11) 0.63165(13) 0.0169(5) Uani 1 1 d . . .
C40 C 0.11518(16) 0.62344(11) 0.69304(14) 0.0222(6) Uani 1 1 d . . .
H40 H 0.1656 0.6566 0.7165 0.027 Uiso 1 1 calc R . .
C41 C 0.00869(18) 0.65261(13) 0.65596(17) 0.0372(7) Uani 1 1 d . . .
H41A H -0.0139 0.6732 0.6962 0.056 Uiso 1 1 calc R . .
H41B H -0.0418 0.6211 0.6312 0.056 Uiso 1 1 calc R . .
H41C H 0.0136 0.6823 0.6167 0.056 Uiso 1 1 calc R . .
C42 C 0.1105(2) 0.58066(14) 0.75830(16) 0.0401(8) Uani 1 1 d . . .
H42A H 0.0864 0.6031 0.7965 0.060 Uiso 1 1 calc R . .
H42B H 0.1799 0.5640 0.7838 0.060 Uiso 1 1 calc R . .
H42C H 0.0621 0.5473 0.7367 0.060 Uiso 1 1 calc R . .
C43 C 0.34537(16) 0.61274(11) 0.51425(14) 0.0181(5) Uani 1 1 d . . .
H43 H 0.3754 0.6499 0.5449 0.022 Uiso 1 1 calc R . .
C44 C 0.30098(18) 0.63084(12) 0.42884(14) 0.0259(6) Uani 1 1 d . . .
H44A H 0.3568 0.6469 0.4103 0.039 Uiso 1 1 calc R . .
H44B H 0.2475 0.6621 0.4235 0.039 Uiso 1 1 calc R . .
H44C H 0.2701 0.5951 0.3979 0.039 Uiso 1 1 calc R . .
C45 C 0.43200(17) 0.56537(11) 0.52583(15) 0.0233(6) Uani 1 1 d . . .
H45A H 0.4871 0.5817 0.5066 0.035 Uiso 1 1 calc R . .
H45B H 0.4036 0.5283 0.4970 0.035 Uiso 1 1 calc R . .
H45C H 0.4607 0.5558 0.5813 0.035 Uiso 1 1 calc R . .
C46 C 0.38238(16) 0.79724(10) 0.78380(13) 0.0160(5) Uani 1 1 d . . .
C47 C 0.35478(17) 0.78819(10) 0.85222(14) 0.0186(5) Uani 1 1 d . . .
C48 C 0.40352(17) 0.82487(11) 0.91552(14) 0.0234(6) Uani 1 1 d . . .
H48 H 0.3864 0.8201 0.9625 0.028 Uiso 1 1 calc R . .
C49 C 0.47634(17) 0.86813(11) 0.91186(15) 0.0248(6) Uani 1 1 d . . .
H49 H 0.5096 0.8921 0.9563 0.030 Uiso 1 1 calc R . .
C50 C 0.50047(17) 0.87639(11) 0.84371(14) 0.0218(6) Uani 1 1 d . . .
H50 H 0.5496 0.9067 0.8415 0.026 Uiso 1 1 calc R . .
C51 C 0.45474(16) 0.84148(10) 0.77816(14) 0.0179(5) Uani 1 1 d . . .
C52 C 0.48618(17) 0.84991(11) 0.70486(14) 0.0217(6) Uani 1 1 d . . .
H52 H 0.4384 0.8248 0.6627 0.026 Uiso 1 1 calc R . .
C53 C 0.5969(2) 0.82708(13) 0.71772(16) 0.0374(7) Uani 1 1 d . . .
H53A H 0.6157 0.8324 0.6698 0.056 Uiso 1 1 calc R . .
H53B H 0.6010 0.7839 0.7318 0.056 Uiso 1 1 calc R . .
H53C H 0.6450 0.8503 0.7598 0.056 Uiso 1 1 calc R . .
C54 C 0.4763(2) 0.91597(12) 0.67775(17) 0.0373(7) Uani 1 1 d . . .
H54A H 0.4968 0.9194 0.6303 0.056 Uiso 1 1 calc R . .
H54B H 0.5217 0.9416 0.7186 0.056 Uiso 1 1 calc R . .
H54C H 0.4041 0.9293 0.6670 0.056 Uiso 1 1 calc R . .
C55 C 0.27667(17) 0.74028(11) 0.85786(14) 0.0217(6) Uani 1 1 d . . .
H55 H 0.2806 0.7065 0.8217 0.026 Uiso 1 1 calc R . .
C56 C 0.3002(2) 0.71283(13) 0.93889(16) 0.0355(7) Uani 1 1 d . . .
H56A H 0.2476 0.6821 0.9388 0.053 Uiso 1 1 calc R . .
H56B H 0.2990 0.7449 0.9763 0.053 Uiso 1 1 calc R . .
H56C H 0.3691 0.6938 0.9537 0.053 Uiso 1 1 calc R . .
C57 C 0.16568(18) 0.76447(12) 0.83112(17) 0.0337(7) Uani 1 1 d . . .
H57A H 0.1177 0.7322 0.8355 0.051 Uiso 1 1 calc R . .
H57B H 0.1483 0.7778 0.7768 0.051 Uiso 1 1 calc R . .
H57C H 0.1597 0.7990 0.8639 0.051 Uiso 1 1 calc R . .


_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 C1A 1.766(3) . ?
Fe1 C2B 1.772(3) . ?
Fe1 P1 2.0094(6) . ?
Fe1 P2 2.0160(7) . ?
C1A O1A 1.159(3) . ?
C2B O2B 1.156(3) . ?
P1 N2 1.6959(19) . ?
P1 N5 1.7019(18) . ?
N2 C3 1.395(3) . ?
N2 C18 1.450(3) . ?
C3 C4 1.327(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.398(3) . ?
C4 H4 0.9500 . ?
N5 C6 1.451(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.405(3) . ?
C7 C8 1.397(3) . ?
C7 C15 1.517(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.519(3) . ?
C12 C13 1.530(3) . ?
C12 C14 1.530(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.521(3) . ?
C15 C16 1.528(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.396(3) . ?
C18 C23 1.399(3) . ?
C19 C20 1.395(3) . ?
C19 C27 1.520(3) . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.511(3) . ?
C24 C25 1.520(3) . ?
C24 C26 1.529(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.525(3) . ?
C27 C28 1.526(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
P2 N30 1.7000(18) . ?
P2 N33 1.7041(18) . ?
N30 C31 1.392(3) . ?
N30 C46 1.445(3) . ?
C31 C32 1.329(3) . ?
C31 H31 0.9500 . ?
C32 N33 1.399(3) . ?
C32 H32 0.9500 . ?
N33 C34 1.445(3) . ?
C34 C35 1.398(3) . ?
C34 C39 1.407(3) . ?
C35 C36 1.393(3) . ?
C35 C43 1.514(3) . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.517(3) . ?
C40 C42 1.523(3) . ?
C40 C41 1.530(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.526(3) . ?
C43 C45 1.532(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.404(3) . ?
C46 C47 1.409(3) . ?
C47 C48 1.389(3) . ?
C47 C55 1.516(3) . ?
C48 C49 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.519(3) . ?
C52 C54 1.525(3) . ?
C52 C53 1.526(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.523(3) . ?
C55 C57 1.524(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C1A Fe1 C2B 105.60(12) . . ?
C1A Fe1 P1 103.39(8) . . ?
C2B Fe1 P1 108.00(7) . . ?
C1A Fe1 P2 107.17(8) . . ?
C2B Fe1 P2 105.05(8) . . ?
P1 Fe1 P2 126.11(3) . . ?
O1A C1A Fe1 176.8(2) . . ?
O2B C2B Fe1 175.3(2) . . ?
N2 P1 N5 88.35(9) . . ?
N2 P1 Fe1 131.68(7) . . ?
N5 P1 Fe1 139.66(7) . . ?
C3 N2 C18 120.87(18) . . ?
C3 N2 P1 114.24(15) . . ?
C18 N2 P1 123.15(14) . . ?
C4 C3 N2 111.6(2) . . ?
C4 C3 H3 124.2 . . ?
N2 C3 H3 124.2 . . ?
C3 C4 N5 112.11(19) . . ?
C3 C4 H4 123.9 . . ?
N5 C4 H4 123.9 . . ?
C4 N5 C6 119.67(17) . . ?
C4 N5 P1 113.66(15) . . ?
C6 N5 P1 124.99(14) . . ?
C7 C6 C11 122.2(2) . . ?
C7 C6 N5 119.3(2) . . ?
C11 C6 N5 118.4(2) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C15 120.4(2) . . ?
C6 C7 C15 121.6(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 117.3(2) . . ?
C10 C11 C12 120.2(2) . . ?
C6 C11 C12 122.4(2) . . ?
C11 C12 C13 111.26(19) . . ?
C11 C12 C14 112.4(2) . . ?
C13 C12 C14 110.1(2) . . ?
C11 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C17 112.9(2) . . ?
C7 C15 C16 110.33(18) . . ?
C17 C15 C16 111.1(2) . . ?
C7 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.4(2) . . ?
C19 C18 N2 118.2(2) . . ?
C23 C18 N2 119.4(2) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C27 119.6(2) . . ?
C18 C19 C27 122.9(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 117.4(2) . . ?
C22 C23 C24 121.5(2) . . ?
C18 C23 C24 121.2(2) . . ?
C23 C24 C25 110.7(2) . . ?
C23 C24 C26 113.6(2) . . ?
C25 C24 C26 111.0(2) . . ?
C23 C24 H24 107.0 . . ?
C25 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 112.2(2) . . ?
C19 C27 C28 110.4(2) . . ?
C29 C27 C28 111.0(2) . . ?
C19 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N30 P2 N33 88.02(9) . . ?
N30 P2 Fe1 131.16(7) . . ?
N33 P2 Fe1 139.87(7) . . ?
C31 N30 C46 123.47(18) . . ?
C31 N30 P2 114.35(15) . . ?
C46 N30 P2 121.96(14) . . ?
C32 C31 N30 111.8(2) . . ?
C32 C31 H31 124.1 . . ?
N30 C31 H31 124.1 . . ?
C31 C32 N33 111.8(2) . . ?
C31 C32 H32 124.1 . . ?
N33 C32 H32 124.1 . . ?
C32 N33 C34 119.47(17) . . ?
C32 N33 P2 113.87(15) . . ?
C34 N33 P2 124.69(15) . . ?
C35 C34 C39 121.6(2) . . ?
C35 C34 N33 119.84(19) . . ?
C39 C34 N33 118.5(2) . . ?
C36 C35 C34 118.0(2) . . ?
C36 C35 C43 118.9(2) . . ?
C34 C35 C43 123.0(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 121.4(2) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 117.8(2) . . ?
C38 C39 C40 119.6(2) . . ?
C34 C39 C40 122.5(2) . . ?
C39 C40 C42 112.6(2) . . ?
C39 C40 C41 110.4(2) . . ?
C42 C40 C41 110.0(2) . . ?
C39 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C44 110.66(18) . . ?
C35 C43 C45 109.76(19) . . ?
C44 C43 C45 111.29(19) . . ?
C35 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C45 C43 H43 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 122.5(2) . . ?
C51 C46 N30 118.9(2) . . ?
C47 C46 N30 118.5(2) . . ?
C48 C47 C46 116.9(2) . . ?
C48 C47 C55 120.9(2) . . ?
C46 C47 C55 122.2(2) . . ?
C49 C48 C47 121.7(2) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 119.9(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 121.6(2) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C46 117.4(2) . . ?
C50 C51 C52 120.3(2) . . ?
C46 C51 C52 122.2(2) . . ?
C51 C52 C54 112.0(2) . . ?
C51 C52 C53 110.4(2) . . ?
C54 C52 C53 110.3(2) . . ?
C51 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 C56 113.2(2) . . ?
C47 C55 C57 111.9(2) . . ?
C56 C55 C57 109.8(2) . . ?
C47 C55 H55 107.2 . . ?
C56 C55 H55 107.2 . . ?
C57 C55 H55 107.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2B Fe1 C1A O1A 69(4) . . . . ?
P1 Fe1 C1A O1A -178(100) . . . . ?
P2 Fe1 C1A O1A -42(4) . . . . ?
C1A Fe1 C2B O2B 42(3) . . . . ?
P1 Fe1 C2B O2B -68(3) . . . . ?
P2 Fe1 C2B O2B 155(3) . . . . ?
C1A Fe1 P1 N2 -2.23(13) . . . . ?
C2B Fe1 P1 N2 109.36(13) . . . . ?
P2 Fe1 P1 N2 -125.54(10) . . . . ?
C1A Fe1 P1 N5 -173.62(13) . . . . ?
C2B Fe1 P1 N5 -62.04(14) . . . . ?
P2 Fe1 P1 N5 63.06(12) . . . . ?
N5 P1 N2 C3 -0.71(17) . . . . ?
Fe1 P1 N2 C3 -175.15(13) . . . . ?
N5 P1 N2 C18 164.34(19) . . . . ?
Fe1 P1 N2 C18 -10.1(2) . . . . ?
C18 N2 C3 C4 -164.9(2) . . . . ?
P1 N2 C3 C4 0.6(3) . . . . ?
N2 C3 C4 N5 0.0(3) . . . . ?
C3 C4 N5 C6 165.5(2) . . . . ?
C3 C4 N5 P1 -0.5(3) . . . . ?
N2 P1 N5 C4 0.69(17) . . . . ?
Fe1 P1 N5 C4 174.27(12) . . . . ?
N2 P1 N5 C6 -164.42(19) . . . . ?
Fe1 P1 N5 C6 9.2(2) . . . . ?
C4 N5 C6 C7 97.9(2) . . . . ?
P1 N5 C6 C7 -97.8(2) . . . . ?
C4 N5 C6 C11 -78.7(3) . . . . ?
P1 N5 C6 C11 85.6(2) . . . . ?
C11 C6 C7 C8 2.6(3) . . . . ?
N5 C6 C7 C8 -173.76(18) . . . . ?
C11 C6 C7 C15 -179.55(19) . . . . ?
N5 C6 C7 C15 4.1(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C15 C7 C8 C9 -178.8(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C9 C10 C11 C12 179.4(2) . . . . ?
C7 C6 C11 C10 -2.4(3) . . . . ?
N5 C6 C11 C10 174.02(18) . . . . ?
C7 C6 C11 C12 178.7(2) . . . . ?
N5 C6 C11 C12 -4.8(3) . . . . ?
C10 C11 C12 C13 -74.9(3) . . . . ?
C6 C11 C12 C13 103.9(3) . . . . ?
C10 C11 C12 C14 49.1(3) . . . . ?
C6 C11 C12 C14 -132.1(2) . . . . ?
C8 C7 C15 C17 -42.0(3) . . . . ?
C6 C7 C15 C17 140.2(2) . . . . ?
C8 C7 C15 C16 82.9(3) . . . . ?
C6 C7 C15 C16 -94.9(2) . . . . ?
C3 N2 C18 C19 72.3(3) . . . . ?
P1 N2 C18 C19 -91.8(2) . . . . ?
C3 N2 C18 C23 -109.3(2) . . . . ?
P1 N2 C18 C23 86.7(2) . . . . ?
C23 C18 C19 C20 3.0(3) . . . . ?
N2 C18 C19 C20 -178.6(2) . . . . ?
C23 C18 C19 C27 -174.6(2) . . . . ?
N2 C18 C19 C27 3.8(3) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C27 C19 C20 C21 177.2(2) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C18 2.2(3) . . . . ?
C21 C22 C23 C24 -178.0(2) . . . . ?
C19 C18 C23 C22 -3.8(3) . . . . ?
N2 C18 C23 C22 177.8(2) . . . . ?
C19 C18 C23 C24 176.3(2) . . . . ?
N2 C18 C23 C24 -2.1(3) . . . . ?
C22 C23 C24 C25 -97.9(3) . . . . ?
C18 C23 C24 C25 82.0(3) . . . . ?
C22 C23 C24 C26 27.8(3) . . . . ?
C18 C23 C24 C26 -152.3(2) . . . . ?
C20 C19 C27 C29 52.3(3) . . . . ?
C18 C19 C27 C29 -130.1(3) . . . . ?
C20 C19 C27 C28 -72.0(3) . . . . ?
C18 C19 C27 C28 105.6(3) . . . . ?
C1A Fe1 P2 N30 111.24(12) . . . . ?
C2B Fe1 P2 N30 -0.75(12) . . . . ?
P1 Fe1 P2 N30 -127.06(9) . . . . ?
C1A Fe1 P2 N33 -53.71(13) . . . . ?
C2B Fe1 P2 N33 -165.71(13) . . . . ?
P1 Fe1 P2 N33 67.98(11) . . . . ?
N33 P2 N30 C31 -3.75(15) . . . . ?
Fe1 P2 N30 C31 -174.11(12) . . . . ?
N33 P2 N30 C46 171.08(17) . . . . ?
Fe1 P2 N30 C46 0.7(2) . . . . ?
C46 N30 C31 C32 -172.17(19) . . . . ?
P2 N30 C31 C32 2.6(2) . . . . ?
N30 C31 C32 N33 0.6(3) . . . . ?
C31 C32 N33 C34 161.34(19) . . . . ?
C31 C32 N33 P2 -3.5(2) . . . . ?
N30 P2 N33 C32 4.05(15) . . . . ?
Fe1 P2 N33 C32 172.76(11) . . . . ?
N30 P2 N33 C34 -159.84(17) . . . . ?
Fe1 P2 N33 C34 8.9(2) . . . . ?
C32 N33 C34 C35 99.9(2) . . . . ?
P2 N33 C34 C35 -97.1(2) . . . . ?
C32 N33 C34 C39 -77.0(3) . . . . ?
P2 N33 C34 C39 86.1(2) . . . . ?
C39 C34 C35 C36 1.7(3) . . . . ?
N33 C34 C35 C36 -175.03(19) . . . . ?
C39 C34 C35 C43 -178.5(2) . . . . ?
N33 C34 C35 C43 4.8(3) . . . . ?
C34 C35 C36 C37 -1.6(3) . . . . ?
C43 C35 C36 C37 178.6(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C34 -0.7(3) . . . . ?
C37 C38 C39 C40 176.5(2) . . . . ?
C35 C34 C39 C38 -0.6(3) . . . . ?
N33 C34 C39 C38 176.20(19) . . . . ?
C35 C34 C39 C40 -177.7(2) . . . . ?
N33 C34 C39 C40 -0.9(3) . . . . ?
C38 C39 C40 C42 50.6(3) . . . . ?
C34 C39 C40 C42 -132.4(2) . . . . ?
C38 C39 C40 C41 -72.8(3) . . . . ?
C34 C39 C40 C41 104.3(3) . . . . ?
C36 C35 C43 C44 64.3(3) . . . . ?
C34 C35 C43 C44 -115.6(2) . . . . ?
C36 C35 C43 C45 -59.0(3) . . . . ?
C34 C35 C43 C45 121.2(2) . . . . ?
C31 N30 C46 C51 -82.3(3) . . . . ?
P2 N30 C46 C51 103.4(2) . . . . ?
C31 N30 C46 C47 99.9(3) . . . . ?
P2 N30 C46 C47 -74.5(2) . . . . ?
C51 C46 C47 C48 -0.7(3) . . . . ?
N30 C46 C47 C48 177.03(19) . . . . ?
C51 C46 C47 C55 -179.9(2) . . . . ?
N30 C46 C47 C55 -2.2(3) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C55 C47 C48 C49 178.9(2) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C48 C49 C50 C51 -1.2(4) . . . . ?
C49 C50 C51 C46 0.1(3) . . . . ?
C49 C50 C51 C52 -177.5(2) . . . . ?
C47 C46 C51 C50 0.8(3) . . . . ?
N30 C46 C51 C50 -176.91(19) . . . . ?
C47 C46 C51 C52 178.4(2) . . . . ?
N30 C46 C51 C52 0.7(3) . . . . ?
C50 C51 C52 C54 -54.0(3) . . . . ?
C46 C51 C52 C54 128.5(2) . . . . ?
C50 C51 C52 C53 69.4(3) . . . . ?
C46 C51 C52 C53 -108.1(2) . . . . ?
C48 C47 C55 C56 -31.9(3) . . . . ?
C46 C47 C55 C56 147.3(2) . . . . ?
C48 C47 C55 C57 92.9(3) . . . . ?
C46 C47 C55 C57 -88.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.054

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gud95
_database_code_depnum_ccdc_archive 'CCDC 1032392'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(2-methyl-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholene)-tetracarbonyl-iron(0)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Fe N2 O4 P'
_chemical_formula_sum            'C31 H39 Fe N2 O4 P'
_chemical_formula_weight         590.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   19.7315(14)
_cell_length_b                   20.5098(16)
_cell_length_c                   7.4442(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3012.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2441
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      66.45

_exptl_crystal_description       plates
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         I\mS
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16472
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.31
_diffrn_reflns_theta_max         66.45
_reflns_number_total             2677
_reflns_number_gt                2441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (SHeldrick, 1991)'
_computing_publication_material  SHELXL-97

_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)+(0.0568P)²+0.2752P] 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         2677
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.997279(15) 0.2500 0.56129(4) 0.01661(13) Uani 1 2 d S . .
P1 P 0.88578(3) 0.2500 0.53105(7) 0.01477(14) Uani 1 2 d S . .
C1X C 1.08702(12) 0.2500 0.6017(3) 0.0241(5) Uani 1 2 d S . .
O1X O 1.14342(8) 0.2500 0.6312(2) 0.0391(5) Uani 1 2 d S . .
C2X C 0.98602(11) 0.2500 0.8007(3) 0.0221(5) Uani 1 2 d S . .
O2X O 0.98155(10) 0.2500 0.9551(2) 0.0332(4) Uani 1 2 d S . .
C3X C 1.00233(7) 0.32295(10) 0.4282(2) 0.0224(4) Uani 1 1 d . . .
O3X O 1.00861(6) 0.36850(7) 0.34045(18) 0.0339(3) Uani 1 1 d . . .
N1 N 0.83947(6) 0.30941(6) 0.63468(16) 0.0163(3) Uani 1 1 d . . .
C1 C 0.79211(7) 0.28232(8) 0.75625(19) 0.0182(3) Uani 1 1 d . . .
H1 H 0.7633 0.3078 0.8303 0.022 Uiso 1 1 calc R . .
C2 C 0.83418(8) 0.37621(7) 0.57312(19) 0.0174(3) Uani 1 1 d . . .
C3 C 0.78172(8) 0.39349(8) 0.4534(2) 0.0215(3) Uani 1 1 d . . .
C4 C 0.78115(9) 0.45696(8) 0.3857(2) 0.0281(4) Uani 1 1 d . . .
H4 H 0.7468 0.4695 0.3034 0.034 Uiso 1 1 calc R . .
C5 C 0.82968(10) 0.50165(9) 0.4362(2) 0.0315(4) Uani 1 1 d . . .
H5 H 0.8302 0.5438 0.3830 0.038 Uiso 1 1 calc R . .
C6 C 0.87763(9) 0.48550(9) 0.5638(2) 0.0278(4) Uani 1 1 d . . .
H6 H 0.9093 0.5175 0.6020 0.033 Uiso 1 1 calc R . .
C7 C 0.88030(8) 0.42299(8) 0.6376(2) 0.0219(3) Uani 1 1 d . . .
C8 C 0.72389(8) 0.34754(8) 0.4073(2) 0.0246(4) Uani 1 1 d . . .
H8 H 0.7371 0.3028 0.4472 0.030 Uiso 1 1 calc R . .
C9 C 0.70854(11) 0.34461(10) 0.2060(2) 0.0376(5) Uani 1 1 d . . .
H9A H 0.6926 0.3873 0.1650 0.056 Uiso 1 1 calc R . .
H9B H 0.6734 0.3118 0.1836 0.056 Uiso 1 1 calc R . .
H9C H 0.7498 0.3328 0.1404 0.056 Uiso 1 1 calc R . .
C10 C 0.65974(9) 0.36711(9) 0.5106(3) 0.0363(4) Uani 1 1 d . . .
H10A H 0.6690 0.3663 0.6399 0.054 Uiso 1 1 calc R . .
H10B H 0.6232 0.3364 0.4829 0.054 Uiso 1 1 calc R . .
H10C H 0.6460 0.4112 0.4750 0.054 Uiso 1 1 calc R . .
C11 C 0.92685(8) 0.40801(8) 0.7942(2) 0.0269(4) Uani 1 1 d . . .
H11 H 0.9368 0.3602 0.7915 0.032 Uiso 1 1 calc R . .
C12 C 0.89011(9) 0.42260(10) 0.9710(2) 0.0335(4) Uani 1 1 d . . .
H12A H 0.8794 0.4692 0.9772 0.050 Uiso 1 1 calc R . .
H12B H 0.9193 0.4107 1.0722 0.050 Uiso 1 1 calc R . .
H12C H 0.8481 0.3972 0.9766 0.050 Uiso 1 1 calc R . .
C13 C 0.99455(9) 0.44407(13) 0.7880(3) 0.0458(6) Uani 1 1 d . . .
H13A H 1.0166 0.4359 0.6722 0.069 Uiso 1 1 calc R . .
H13B H 1.0237 0.4284 0.8854 0.069 Uiso 1 1 calc R . .
H13C H 0.9867 0.4910 0.8023 0.069 Uiso 1 1 calc R . .
C14 C 0.86339(12) 0.2500 0.2954(3) 0.0208(5) Uani 1 2 d S . .
H14A H 0.8162(14) 0.2500 0.277(3) 0.025(7) Uiso 1 2 d S . .
H14B H 0.8833(10) 0.2858(10) 0.244(3) 0.040(6) 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
Fe1 C1X 1.796(2) . ?
Fe1 C2X 1.796(2) . ?
Fe1 C3X 1.797(2) 7_565 ?
Fe1 C3X 1.797(2) . ?
Fe1 P1 2.2116(6) . ?
P1 N1 1.7073(12) . ?
P1 N1 1.7074(12) 7_565 ?
P1 C14 1.809(2) . ?
C1X O1X 1.134(3) . ?
C2X O2X 1.152(3) . ?
C3X O3X 1.147(2) . ?
N1 C1 1.4145(19) . ?
N1 C2 1.4484(19) . ?
C1 C1 1.326(3) 7_565 ?
C1 H1 0.9500 . ?
C2 C7 1.407(2) . ?
C2 C3 1.411(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.519(2) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(2) . ?
C6 H6 0.9500 . ?
C7 C11 1.515(2) . ?
C8 C9 1.530(2) . ?
C8 C10 1.535(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.527(2) . ?
C11 C12 1.532(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.94(3) . ?
C14 H14B 0.92(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1X Fe1 C2X 87.46(10) . . ?
C1X Fe1 C3X 92.16(6) . 7_565 ?
C2X Fe1 C3X 123.63(6) . 7_565 ?
C1X Fe1 C3X 92.16(6) . . ?
C2X Fe1 C3X 123.63(6) . . ?
C3X Fe1 C3X 112.72(11) 7_565 . ?
C1X Fe1 P1 176.20(7) . . ?
C2X Fe1 P1 88.74(7) . . ?
C3X Fe1 P1 89.94(5) 7_565 . ?
C3X Fe1 P1 89.95(5) . . ?
N1 P1 N1 91.07(8) . 7_565 ?
N1 P1 C14 107.91(7) . . ?
N1 P1 C14 107.91(7) 7_565 . ?
N1 P1 Fe1 119.11(4) . . ?
N1 P1 Fe1 119.11(4) 7_565 . ?
C14 P1 Fe1 109.97(8) . . ?
O1X C1X Fe1 178.5(2) . . ?
O2X C2X Fe1 177.3(2) . . ?
O3X C3X Fe1 176.64(14) . . ?
C1 N1 C2 121.76(12) . . ?
C1 N1 P1 111.24(10) . . ?
C2 N1 P1 124.80(10) . . ?
C1 C1 N1 113.13(8) 7_565 . ?
C1 C1 H1 123.4 7_565 . ?
N1 C1 H1 123.4 . . ?
C7 C2 C3 121.25(14) . . ?
C7 C2 N1 119.37(14) . . ?
C3 C2 N1 119.36(14) . . ?
C4 C3 C2 117.92(15) . . ?
C4 C3 C8 119.40(15) . . ?
C2 C3 C8 122.53(14) . . ?
C5 C4 C3 121.08(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.28(16) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.13(17) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 117.88(15) . . ?
C6 C7 C11 120.78(15) . . ?
C2 C7 C11 121.09(14) . . ?
C3 C8 C9 113.22(15) . . ?
C3 C8 C10 110.12(14) . . ?
C9 C8 C10 109.76(15) . . ?
C3 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C13 114.11(16) . . ?
C7 C11 C12 109.52(13) . . ?
C13 C11 C12 110.21(15) . . ?
C7 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 112.3(16) . . ?
P1 C14 H14B 107.6(13) . . ?
H14A C14 H14B 111.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1X Fe1 P1 N1 54.77(5) . . . . ?
C2X Fe1 P1 N1 54.77(5) . . . . ?
C3X Fe1 P1 N1 178.41(8) 7_565 . . . ?
C3X Fe1 P1 N1 -68.87(8) . . . . ?
C1X Fe1 P1 N1 -54.77(5) . . . 7_565 ?
C2X Fe1 P1 N1 -54.77(5) . . . 7_565 ?
C3X Fe1 P1 N1 68.87(8) 7_565 . . 7_565 ?
C3X Fe1 P1 N1 -178.41(8) . . . 7_565 ?
C1X Fe1 P1 C14 180.0 . . . . ?
C2X Fe1 P1 C14 180.0 . . . . ?
C3X Fe1 P1 C14 -56.36(6) 7_565 . . . ?
C3X Fe1 P1 C14 56.36(6) . . . . ?
C2X Fe1 C1X O1X 0.000(10) . . . . ?
C3X Fe1 C1X O1X -123.58(6) 7_565 . . . ?
C3X Fe1 C1X O1X 123.58(6) . . . . ?
P1 Fe1 C1X O1X 0.000(12) . . . . ?
C1X Fe1 C2X O2X 0.000(7) . . . . ?
C3X Fe1 C2X O2X 90.91(8) 7_565 . . . ?
C3X Fe1 C2X O2X -90.90(8) . . . . ?
P1 Fe1 C2X O2X 180.000(7) . . . . ?
C1X Fe1 C3X O3X 34(3) . . . . ?
C2X Fe1 C3X O3X 122(3) . . . . ?
C3X Fe1 C3X O3X -60(3) 7_565 . . . ?
P1 Fe1 C3X O3X -150(3) . . . . ?
N1 P1 N1 C1 3.86(13) 7_565 . . . ?
C14 P1 N1 C1 113.09(11) . . . . ?
Fe1 P1 N1 C1 -120.70(9) . . . . ?
N1 P1 N1 C2 -159.45(9) 7_565 . . . ?
C14 P1 N1 C2 -50.23(14) . . . . ?
Fe1 P1 N1 C2 75.99(12) . . . . ?
C2 N1 C1 C1 160.96(10) . . . 7_565 ?
P1 N1 C1 C1 -2.94(10) . . . 7_565 ?
C1 N1 C2 C7 107.15(16) . . . . ?
P1 N1 C2 C7 -91.19(15) . . . . ?
C1 N1 C2 C3 -71.12(18) . . . . ?
P1 N1 C2 C3 90.53(16) . . . . ?
C7 C2 C3 C4 6.7(2) . . . . ?
N1 C2 C3 C4 -175.09(14) . . . . ?
C7 C2 C3 C8 -168.78(14) . . . . ?
N1 C2 C3 C8 9.5(2) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C8 C3 C4 C5 174.63(15) . . . . ?
C3 C4 C5 C6 -3.9(3) . . . . ?
C4 C5 C6 C7 3.2(3) . . . . ?
C5 C6 C7 C2 2.3(2) . . . . ?
C5 C6 C7 C11 -172.04(15) . . . . ?
C3 C2 C7 C6 -7.3(2) . . . . ?
N1 C2 C7 C6 174.45(13) . . . . ?
C3 C2 C7 C11 167.01(14) . . . . ?
N1 C2 C7 C11 -11.2(2) . . . . ?
C4 C3 C8 C9 50.2(2) . . . . ?
C2 C3 C8 C9 -134.38(16) . . . . ?
C4 C3 C8 C10 -73.07(19) . . . . ?
C2 C3 C8 C10 102.32(18) . . . . ?
C6 C7 C11 C13 -36.2(2) . . . . ?
C2 C7 C11 C13 149.64(16) . . . . ?
C6 C7 C11 C12 87.88(18) . . . . ?
C2 C7 C11 C12 -86.29(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        66.45
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.049



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1032393'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'tetraphenylphosphonium {1,3-bis-(2,6-diisopropylphenyl)-1,3,2-diazaphospholenium}-tricarbonyl ferrate(II)'
_chemical_name_common            ?
_chemical_melting_point          >350C
_chemical_formula_moiety         'C29 H36 Fe N2 O3 P, C24 H20 P, 1.5 (C4 H8 O)'
_chemical_formula_sum            'C59 H68 Fe N2 O4.50 P2'
_chemical_formula_weight         994.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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'

_cell_length_a                   19.0086(16)
_cell_length_b                   12.8494(10)
_cell_length_c                   43.849(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10710.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13642
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.17

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (sheldrick, 2008, cf. Blessing, 1995'

_exptl_special_details           
; 
 weak scattering crystal, poor data quality 
;



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            56223
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.17
_reflns_number_total             18565
_reflns_number_gt                13658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXS, plus XP (Sheldrick, 1991)'
_computing_publication_material  SHELXL-97

_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. 


 One solvent thf is disordered, one other shows high displacement parameters,
 indicating a disorder (which was not resolved). Use of restraints (SIMU,
 SADI) and constraints (EADP) in the refinement.

 The crystal is a racemic twin, see absolute structure parameter 0.473(15).

;

_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)+(0.0353P)²+3.6490P] 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     SHELXL
_refine_ls_extinction_coef       0.00085(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.473(15)
_refine_ls_number_reflns         18565
_refine_ls_number_parameters     1231
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35277(6) 0.51808(9) 0.22433(3) 0.0148(3) Uani 1 1 d . . .
N2 N 0.3014(2) 0.5953(3) 0.20160(9) 0.0179(9) Uani 1 1 d . . .
C3 C 0.2862(3) 0.5532(4) 0.17341(12) 0.0212(12) Uani 1 1 d . . .
H3 H 0.2574 0.5863 0.1586 0.025 Uiso 1 1 calc R . .
C4 C 0.3168(3) 0.4606(4) 0.16925(12) 0.0204(12) Uani 1 1 d . . .
H4 H 0.3135 0.4203 0.1511 0.025 Uiso 1 1 calc R . .
N5 N 0.3547(2) 0.4312(3) 0.19546(9) 0.0168(9) Uani 1 1 d . . .
C6 C 0.4000(3) 0.3418(4) 0.19619(11) 0.0181(11) Uani 1 1 d . . .
C7 C 0.3724(2) 0.2477(4) 0.20667(12) 0.0215(12) Uani 1 1 d . . .
C8 C 0.4171(3) 0.1614(4) 0.20631(13) 0.0290(13) Uani 1 1 d . . .
H8 H 0.3996 0.0953 0.2124 0.035 Uiso 1 1 calc R . .
C9 C 0.4863(3) 0.1708(4) 0.19726(14) 0.0348(15) Uani 1 1 d . . .
H9 H 0.5160 0.1113 0.1972 0.042 Uiso 1 1 calc R . .
C10 C 0.5130(3) 0.2666(4) 0.18824(13) 0.0314(14) Uani 1 1 d . . .
H10 H 0.5609 0.2721 0.1823 0.038 Uiso 1 1 calc R . .
C11 C 0.4709(3) 0.3534(4) 0.18782(12) 0.0253(13) Uani 1 1 d . . .
C12 C 0.4996(3) 0.4587(4) 0.17832(15) 0.0361(15) Uani 1 1 d . . .
H12 H 0.4688 0.5125 0.1879 0.043 Uiso 1 1 calc R . .
C13 C 0.5741(3) 0.4780(5) 0.19016(17) 0.0544(19) Uani 1 1 d . . .
H13A H 0.5752 0.4670 0.2123 0.082 Uiso 1 1 calc R . .
H13B H 0.5881 0.5497 0.1856 0.082 Uiso 1 1 calc R . .
H13C H 0.6067 0.4296 0.1803 0.082 Uiso 1 1 calc R . .
C14 C 0.4948(4) 0.4747(6) 0.14412(17) 0.068(2) Uani 1 1 d . . .
H14A H 0.5138 0.5432 0.1388 0.102 Uiso 1 1 calc R . .
H14B H 0.4455 0.4705 0.1377 0.102 Uiso 1 1 calc R . .
H14C H 0.5221 0.4205 0.1337 0.102 Uiso 1 1 calc R . .
C15 C 0.2963(3) 0.2382(4) 0.21765(14) 0.0266(14) Uani 1 1 d . . .
H15 H 0.2796 0.3103 0.2224 0.032 Uiso 1 1 calc R . .
C16 C 0.2489(3) 0.1959(5) 0.19206(15) 0.0431(17) Uani 1 1 d . . .
H16A H 0.2548 0.2386 0.1737 0.065 Uiso 1 1 calc R . .
H16B H 0.1996 0.1984 0.1986 0.065 Uiso 1 1 calc R . .
H16C H 0.2620 0.1238 0.1875 0.065 Uiso 1 1 calc R . .
C17 C 0.2895(3) 0.1756(4) 0.24664(13) 0.0330(14) Uani 1 1 d . . .
H17A H 0.2399 0.1720 0.2526 0.049 Uiso 1 1 calc R . .
H17B H 0.3167 0.2091 0.2629 0.049 Uiso 1 1 calc R . .
H17C H 0.3075 0.1051 0.2432 0.049 Uiso 1 1 calc R . .
C18 C 0.2787(2) 0.6976(3) 0.21037(12) 0.0173(11) Uani 1 1 d . . .
C19 C 0.3142(3) 0.7834(4) 0.19697(13) 0.0232(12) Uani 1 1 d . . .
C20 C 0.2894(3) 0.8813(4) 0.20537(14) 0.0296(14) Uani 1 1 d . . .
H20 H 0.3122 0.9413 0.1975 0.035 Uiso 1 1 calc R . .
C21 C 0.2328(3) 0.8941(4) 0.22463(13) 0.0283(13) Uani 1 1 d . . .
H21 H 0.2170 0.9621 0.2297 0.034 Uiso 1 1 calc R . .
C22 C 0.1993(3) 0.8087(4) 0.23657(13) 0.0272(13) Uani 1 1 d . . .
H22 H 0.1599 0.8183 0.2496 0.033 Uiso 1 1 calc R . .
C23 C 0.2217(2) 0.7096(4) 0.22993(12) 0.0169(11) Uani 1 1 d . . .
C24 C 0.1831(3) 0.6156(4) 0.24264(13) 0.0262(13) Uani 1 1 d . . .
H24 H 0.2188 0.5600 0.2466 0.031 Uiso 1 1 calc R . .
C25 C 0.1450(3) 0.6370(4) 0.27267(14) 0.0367(16) Uani 1 1 d . . .
H25A H 0.1786 0.6639 0.2877 0.055 Uiso 1 1 calc R . .
H25B H 0.1242 0.5723 0.2803 0.055 Uiso 1 1 calc R . .
H25C H 0.1078 0.6885 0.2693 0.055 Uiso 1 1 calc R . .
C26 C 0.1312(3) 0.5736(5) 0.21913(16) 0.0472(17) Uani 1 1 d . . .
H26A H 0.1066 0.5131 0.2276 0.071 Uiso 1 1 calc R . .
H26B H 0.1568 0.5530 0.2007 0.071 Uiso 1 1 calc R . .
H26C H 0.0969 0.6278 0.2140 0.071 Uiso 1 1 calc R . .
C27 C 0.3761(3) 0.7708(4) 0.17555(13) 0.0278(13) Uani 1 1 d . . .
H27 H 0.3684 0.7060 0.1634 0.033 Uiso 1 1 calc R . .
C28 C 0.3836(4) 0.8616(5) 0.15328(15) 0.0514(19) Uani 1 1 d . . .
H28A H 0.4242 0.8496 0.1400 0.077 Uiso 1 1 calc R . .
H28B H 0.3904 0.9263 0.1647 0.077 Uiso 1 1 calc R . .
H28C H 0.3409 0.8671 0.1408 0.077 Uiso 1 1 calc R . .
C29 C 0.4454(3) 0.7594(5) 0.19232(16) 0.0456(17) Uani 1 1 d . . .
H29A H 0.4837 0.7515 0.1775 0.068 Uiso 1 1 calc R . .
H29B H 0.4437 0.6979 0.2055 0.068 Uiso 1 1 calc R . .
H29C H 0.4538 0.8215 0.2048 0.068 Uiso 1 1 calc R . .
Fe1 Fe 0.39946(3) 0.52120(5) 0.264910(16) 0.01603(16) Uani 1 1 d . . .
C31 C 0.4764(2) 0.5975(3) 0.26295(13) 0.0196(11) Uani 1 1 d . . .
O31 O 0.52571(18) 0.6513(3) 0.26065(9) 0.0320(10) Uani 1 1 d . . .
C32 C 0.4259(2) 0.3920(4) 0.27266(12) 0.0195(12) Uani 1 1 d . . .
O32 O 0.44467(19) 0.3068(3) 0.27754(9) 0.0302(9) Uani 1 1 d . . .
C33 C 0.3482(3) 0.5856(4) 0.29242(13) 0.0227(12) Uani 1 1 d . . .
O33 O 0.3147(2) 0.6341(3) 0.30955(10) 0.0424(11) Uani 1 1 d . . .
P40 P 0.63856(6) -0.02385(9) 0.37740(3) 0.0170(3) Uani 1 1 d . . .
C41 C 0.6025(3) -0.1479(3) 0.36652(12) 0.0175(11) Uani 1 1 d . . .
C42 C 0.5561(2) -0.1549(4) 0.34211(12) 0.0191(11) Uani 1 1 d . . .
H42 H 0.5463 -0.0954 0.3300 0.023 Uiso 1 1 calc R . .
C43 C 0.5244(3) -0.2495(4) 0.33559(13) 0.0233(12) Uani 1 1 d . . .
H43 H 0.4932 -0.2547 0.3188 0.028 Uiso 1 1 calc R . .
C44 C 0.5377(3) -0.3359(4) 0.35320(13) 0.0252(13) Uani 1 1 d . . .
H44 H 0.5148 -0.3999 0.3488 0.030 Uiso 1 1 calc R . .
C45 C 0.5843(3) -0.3294(4) 0.37729(14) 0.0305(14) Uani 1 1 d . . .
H45 H 0.5942 -0.3895 0.3891 0.037 Uiso 1 1 calc R . .
C46 C 0.6167(3) -0.2356(4) 0.38432(12) 0.0235(12) Uani 1 1 d . . .
H46 H 0.6483 -0.2311 0.4011 0.028 Uiso 1 1 calc R . .
C47 C 0.6408(2) 0.0596(3) 0.34456(12) 0.0180(11) Uani 1 1 d . . .
C48 C 0.5796(3) 0.1137(4) 0.33572(12) 0.0205(12) Uani 1 1 d . . .
H48 H 0.5387 0.1118 0.3482 0.025 Uiso 1 1 calc R . .
C49 C 0.5795(3) 0.1691(4) 0.30894(13) 0.0253(13) Uani 1 1 d . . .
H49 H 0.5386 0.2063 0.3030 0.030 Uiso 1 1 calc R . .
C50 C 0.6387(3) 0.1710(4) 0.29050(14) 0.0271(13) Uani 1 1 d . . .
H50 H 0.6377 0.2090 0.2719 0.033 Uiso 1 1 calc R . .
C51 C 0.6998(3) 0.1175(4) 0.29896(13) 0.0239(13) Uani 1 1 d . . .
H51 H 0.7403 0.1190 0.2863 0.029 Uiso 1 1 calc R . .
C52 C 0.7004(3) 0.0623(4) 0.32621(12) 0.0190(12) Uani 1 1 d . . .
H52 H 0.7417 0.0263 0.3323 0.023 Uiso 1 1 calc R . .
C53 C 0.5843(2) 0.0314(4) 0.40693(11) 0.0167(11) Uani 1 1 d . . .
C54 C 0.5378(2) -0.0316(4) 0.42272(11) 0.0189(11) Uani 1 1 d . . .
H54 H 0.5313 -0.1020 0.4168 0.023 Uiso 1 1 calc R . .
C55 C 0.5010(3) 0.0079(4) 0.44697(12) 0.0237(12) Uani 1 1 d . . .
H55 H 0.4683 -0.0351 0.4575 0.028 Uiso 1 1 calc R . .
C56 C 0.5109(3) 0.1098(4) 0.45635(13) 0.0264(13) Uani 1 1 d . . .
H56 H 0.4855 0.1367 0.4733 0.032 Uiso 1 1 calc R . .
C57 C 0.5587(3) 0.1726(4) 0.44076(14) 0.0304(14) Uani 1 1 d . . .
H57 H 0.5664 0.2419 0.4475 0.036 Uiso 1 1 calc R . .
C58 C 0.5946(3) 0.1359(4) 0.41591(13) 0.0244(12) Uani 1 1 d . . .
H58 H 0.6258 0.1799 0.4049 0.029 Uiso 1 1 calc R . .
C59 C 0.7256(3) -0.0407(4) 0.39207(11) 0.0172(11) Uani 1 1 d . . .
C60 C 0.7488(3) 0.0108(4) 0.41811(12) 0.0248(12) Uani 1 1 d . . .
H60 H 0.7174 0.0541 0.4292 0.030 Uiso 1 1 calc R . .
C61 C 0.8181(3) -0.0013(4) 0.42786(14) 0.0345(15) Uani 1 1 d . . .
H61 H 0.8335 0.0318 0.4460 0.041 Uiso 1 1 calc R . .
C62 C 0.8641(3) -0.0610(4) 0.41130(15) 0.0363(16) Uani 1 1 d . . .
H62 H 0.9118 -0.0657 0.4176 0.044 Uiso 1 1 calc R . .
C63 C 0.8424(3) -0.1134(4) 0.38602(14) 0.0293(14) Uani 1 1 d . . .
H63 H 0.8747 -0.1555 0.3750 0.035 Uiso 1 1 calc R . .
C64 C 0.7724(3) -0.1050(4) 0.37629(13) 0.0237(12) Uani 1 1 d . . .
H64 H 0.7568 -0.1430 0.3590 0.028 Uiso 1 1 calc R . .
P1' P 1.09973(6) -0.01282(9) 0.50259(3) 0.0169(3) Uani 1 1 d . . .
N2' N 1.0995(2) -0.1058(3) 0.53047(10) 0.0185(9) Uani 1 1 d . . .
C3' C 1.1369(3) -0.0794(4) 0.55684(12) 0.0264(13) Uani 1 1 d . . .
H3' H 1.1413 -0.1231 0.5742 0.032 Uiso 1 1 calc R . .
C4' C 1.1655(3) 0.0149(4) 0.55446(12) 0.0234(12) Uani 1 1 d . . .
H4' H 1.1927 0.0470 0.5700 0.028 Uiso 1 1 calc R . .
N5' N 1.1507(2) 0.0616(3) 0.52592(9) 0.0185(10) Uani 1 1 d . . .
C6' C 1.1670(3) 0.1682(4) 0.52021(12) 0.0205(12) Uani 1 1 d . . .
C7' C 1.1229(3) 0.2428(4) 0.53326(14) 0.0309(14) Uani 1 1 d . . .
C8' C 1.1409(4) 0.3463(4) 0.52995(15) 0.0408(16) Uani 1 1 d . . .
H8' H 1.1118 0.3989 0.5385 0.049 Uiso 1 1 calc R . .
C9' C 1.2007(4) 0.3731(4) 0.51443(16) 0.0468(19) Uani 1 1 d . . .
H9' H 1.2138 0.4444 0.5134 0.056 Uiso 1 1 calc R . .
C10' C 1.2429(3) 0.2993(4) 0.50010(14) 0.0362(15) Uani 1 1 d . . .
H10' H 1.2827 0.3205 0.4886 0.043 Uiso 1 1 calc R . .
C11' C 1.2262(3) 0.1923(3) 0.50287(13) 0.0241(13) Uani 1 1 d . . .
C12' C 1.2714(3) 0.1090(4) 0.48805(13) 0.0277(13) Uani 1 1 d . . .
H12' H 1.2396 0.0499 0.4826 0.033 Uiso 1 1 calc R . .
C13' C 1.3080(3) 0.1453(5) 0.45830(15) 0.0419(16) Uani 1 1 d . . .
H13D H 1.3361 0.0881 0.4500 0.063 Uiso 1 1 calc R . .
H13E H 1.3387 0.2046 0.4628 0.063 Uiso 1 1 calc R . .
H13F H 1.2723 0.1661 0.4434 0.063 Uiso 1 1 calc R . .
C14' C 1.3258(3) 0.0670(5) 0.51058(15) 0.0457(17) Uani 1 1 d . . .
H14D H 1.3543 0.0134 0.5006 0.069 Uiso 1 1 calc R . .
H14E H 1.3017 0.0367 0.5282 0.069 Uiso 1 1 calc R . .
H14F H 1.3563 0.1240 0.5174 0.069 Uiso 1 1 calc R . .
C15' C 1.0561(3) 0.2127(4) 0.55103(14) 0.0354(14) Uani 1 1 d . . .
H15' H 1.0522 0.1351 0.5503 0.042 Uiso 1 1 calc R . .
C16' C 0.9901(4) 0.2567(5) 0.53598(16) 0.0456(17) Uani 1 1 d . . .
H16D H 0.9888 0.2355 0.5145 0.068 Uiso 1 1 calc R . .
H16E H 0.9909 0.3328 0.5373 0.068 Uiso 1 1 calc R . .
H16F H 0.9484 0.2300 0.5465 0.068 Uiso 1 1 calc R . .
C17' C 1.0606(4) 0.2436(6) 0.58455(16) 0.0563(19) Uani 1 1 d . . .
H17D H 1.1034 0.2143 0.5935 0.084 Uiso 1 1 calc R . .
H17E H 1.0193 0.2169 0.5954 0.084 Uiso 1 1 calc R . .
H17F H 1.0618 0.3197 0.5862 0.084 Uiso 1 1 calc R . .
C18' C 1.0646(3) -0.2050(4) 0.52742(12) 0.0194(12) Uani 1 1 d . . .
C19' C 1.1005(3) -0.2844(4) 0.51176(12) 0.0218(12) Uani 1 1 d . . .
C20' C 1.0678(3) -0.3802(4) 0.51023(13) 0.0291(14) Uani 1 1 d . . .
H20' H 1.0906 -0.4356 0.4998 0.035 Uiso 1 1 calc R . .
C21' C 1.0024(3) -0.3978(4) 0.52349(13) 0.0337(14) Uani 1 1 d . . .
H21' H 0.9816 -0.4650 0.5225 0.040 Uiso 1 1 calc R . .
C22' C 0.9679(3) -0.3180(4) 0.53809(14) 0.0347(15) Uani 1 1 d . . .
H22' H 0.9228 -0.3302 0.5467 0.042 Uiso 1 1 calc R . .
C23' C 0.9980(3) -0.2197(4) 0.54043(13) 0.0282(13) Uani 1 1 d . . .
C24' C 0.9585(3) -0.1306(4) 0.55523(14) 0.0327(14) Uani 1 1 d . . .
H24' H 0.9938 -0.0821 0.5644 0.039 Uiso 1 1 calc R . .
C25' C 0.9162(3) -0.0703(4) 0.53167(15) 0.0432(17) Uani 1 1 d . . .
H25D H 0.8911 -0.0132 0.5417 0.065 Uiso 1 1 calc R . .
H25E H 0.8822 -0.1169 0.5219 0.065 Uiso 1 1 calc R . .
H25F H 0.9480 -0.0419 0.5162 0.065 Uiso 1 1 calc R . .
C26' C 0.9095(3) -0.1672(5) 0.58052(16) 0.0488(18) Uani 1 1 d . . .
H26D H 0.8852 -0.1071 0.5894 0.073 Uiso 1 1 calc R . .
H26E H 0.9371 -0.2023 0.5964 0.073 Uiso 1 1 calc R . .
H26F H 0.8748 -0.2157 0.5721 0.073 Uiso 1 1 calc R . .
C27' C 1.1713(3) -0.2662(4) 0.49675(12) 0.0229(12) Uani 1 1 d . . .
H27' H 1.1715 -0.1926 0.4893 0.028 Uiso 1 1 calc R . .
C28' C 1.1825(3) -0.3355(4) 0.46890(13) 0.0341(15) Uani 1 1 d . . .
H28D H 1.2288 -0.3210 0.4600 0.051 Uiso 1 1 calc R . .
H28E H 1.1458 -0.3212 0.4538 0.051 Uiso 1 1 calc R . .
H28F H 1.1802 -0.4087 0.4751 0.051 Uiso 1 1 calc R . .
C29' C 1.2320(3) -0.2767(5) 0.51928(15) 0.0424(16) Uani 1 1 d . . .
H29D H 1.2766 -0.2644 0.5087 0.064 Uiso 1 1 calc R . .
H29E H 1.2320 -0.3470 0.5280 0.064 Uiso 1 1 calc R . .
H29F H 1.2264 -0.2255 0.5357 0.064 Uiso 1 1 calc R . .
Fe1' Fe 1.05602(3) 0.00024(5) 0.461565(17) 0.01864(16) Uani 1 1 d . . .
C31' C 0.9810(3) 0.0811(4) 0.46374(13) 0.0227(12) Uani 1 1 d . . .
O31' O 0.93294(18) 0.1367(3) 0.46607(9) 0.0307(9) Uani 1 1 d . . .
C32' C 1.1106(3) 0.0672(4) 0.43612(13) 0.0274(13) Uani 1 1 d . . .
O32' O 1.1456(2) 0.1184(3) 0.41969(10) 0.0451(12) Uani 1 1 d . . .
C33' C 1.0297(3) -0.1259(4) 0.45143(12) 0.0247(13) Uani 1 1 d . . .
O33' O 1.0115(2) -0.2115(3) 0.44531(9) 0.0359(10) Uani 1 1 d . . .
P40' P 0.81455(6) 0.46102(9) 0.34555(3) 0.0154(3) Uani 1 1 d . . .
C41' C 0.8668(2) 0.5133(4) 0.31508(12) 0.0198(12) Uani 1 1 d . . .
C42' C 0.9156(2) 0.4506(4) 0.30011(12) 0.0179(11) Uani 1 1 d . . .
H42' H 0.9227 0.3808 0.3065 0.021 Uiso 1 1 calc R . .
C43' C 0.9539(3) 0.4911(4) 0.27567(12) 0.0274(13) Uani 1 1 d . . .
H43' H 0.9875 0.4492 0.2653 0.033 Uiso 1 1 calc R . .
C44' C 0.9425(3) 0.5922(4) 0.26684(13) 0.0266(12) Uani 1 1 d . . .
H44' H 0.9688 0.6198 0.2503 0.032 Uiso 1 1 calc R . .
C45' C 0.8941(3) 0.6551(4) 0.28127(12) 0.0247(12) Uani 1 1 d . . .
H45' H 0.8863 0.7243 0.2745 0.030 Uiso 1 1 calc R . .
C46' C 0.8569(3) 0.6159(4) 0.30582(12) 0.0222(12) Uani 1 1 d . . .
H46' H 0.8245 0.6590 0.3164 0.027 Uiso 1 1 calc R . .
C47' C 0.8511(2) 0.3386(4) 0.35722(11) 0.0155(11) Uani 1 1 d . . .
C48' C 0.8923(3) 0.3308(4) 0.38379(12) 0.0224(12) Uani 1 1 d . . .
H48' H 0.8987 0.3896 0.3966 0.027 Uiso 1 1 calc R . .
C49' C 0.9229(3) 0.2376(4) 0.39094(13) 0.0283(14) Uani 1 1 d . . .
H49' H 0.9493 0.2310 0.4092 0.034 Uiso 1 1 calc R . .
C50' C 0.9158(3) 0.1527(4) 0.37169(14) 0.0265(13) Uani 1 1 d . . .
H50' H 0.9391 0.0894 0.3765 0.032 Uiso 1 1 calc R . .
C51' C 0.8753(3) 0.1588(4) 0.34573(13) 0.0257(13) Uani 1 1 d . . .
H51' H 0.8703 0.1002 0.3327 0.031 Uiso 1 1 calc R . .
C52' C 0.8420(3) 0.2513(4) 0.33890(12) 0.0235(12) Uani 1 1 d . . .
H52' H 0.8124 0.2554 0.3215 0.028 Uiso 1 1 calc R . .
C53' C 0.8163(2) 0.5485(3) 0.37768(12) 0.0162(11) Uani 1 1 d . . .
C54' C 0.8777(3) 0.6010(4) 0.38469(13) 0.0245(13) Uani 1 1 d . . .
H54' H 0.9169 0.5965 0.3713 0.029 Uiso 1 1 calc R . .
C55' C 0.8825(3) 0.6592(4) 0.41066(13) 0.0260(14) Uani 1 1 d . . .
H55' H 0.9245 0.6964 0.4151 0.031 Uiso 1 1 calc R . .
C56' C 0.8260(3) 0.6638(4) 0.43047(14) 0.0274(14) Uani 1 1 d . . .
H56' H 0.8296 0.7031 0.4488 0.033 Uiso 1 1 calc R . .
C57' C 0.7641(3) 0.6116(4) 0.42386(13) 0.0259(13) Uani 1 1 d . . .
H57' H 0.7254 0.6149 0.4375 0.031 Uiso 1 1 calc R . .
C58' C 0.7591(3) 0.5541(4) 0.39705(12) 0.0208(12) Uani 1 1 d . . .
H58' H 0.7166 0.5190 0.3921 0.025 Uiso 1 1 calc R . .
C59' C 0.7254(2) 0.4423(4) 0.33274(12) 0.0195(12) Uani 1 1 d . . .
C60' C 0.7016(3) 0.4902(4) 0.30650(13) 0.0235(12) Uani 1 1 d . . .
H60' H 0.7331 0.5272 0.2936 0.028 Uiso 1 1 calc R . .
C61' C 0.6300(3) 0.4832(4) 0.29925(14) 0.0293(14) Uani 1 1 d . . .
H61' H 0.6127 0.5159 0.2813 0.035 Uiso 1 1 calc R . .
C62' C 0.5851(3) 0.4300(4) 0.31762(14) 0.0271(13) Uani 1 1 d . . .
H62' H 0.5368 0.4253 0.3123 0.033 Uiso 1 1 calc R . .
C63' C 0.6089(3) 0.3828(4) 0.34385(14) 0.0274(13) Uani 1 1 d . . .
H63' H 0.5769 0.3474 0.3569 0.033 Uiso 1 1 calc R . .
C64' C 0.6796(3) 0.3872(4) 0.35106(12) 0.0222(12) Uani 1 1 d . . .
H64' H 0.6967 0.3523 0.3687 0.027 Uiso 1 1 calc R . .
O1A O 0.2063(3) 0.7165(4) 0.12351(12) 0.0660(15) Uani 1 1 d DU . .
C2A C 0.1639(4) 0.7910(5) 0.13805(16) 0.0539(19) Uani 1 1 d DU . .
H2A1 H 0.1776 0.7986 0.1597 0.065 Uiso 1 1 calc R . .
H2A2 H 0.1138 0.7707 0.1370 0.065 Uiso 1 1 calc R . .
C3A C 0.1759(5) 0.8889(6) 0.12140(18) 0.084(3) Uani 1 1 d DU . .
H3A1 H 0.2168 0.9270 0.1298 0.101 Uiso 1 1 calc R . .
H3A2 H 0.1339 0.9344 0.1223 0.101 Uiso 1 1 calc R . .
C4A C 0.1897(5) 0.8540(6) 0.08968(16) 0.073(3) Uani 1 1 d DU . .
H4A1 H 0.2238 0.9006 0.0794 0.087 Uiso 1 1 calc R . .
H4A2 H 0.1457 0.8520 0.0776 0.087 Uiso 1 1 calc R . .
C5A C 0.2194(5) 0.7476(7) 0.09361(18) 0.078(3) Uani 1 1 d DU . .
H5A1 H 0.1970 0.6987 0.0791 0.093 Uiso 1 1 calc R . .
H5A2 H 0.2707 0.7483 0.0896 0.093 Uiso 1 1 calc R . .
O1B O 0.1377(4) 0.4758(6) 0.08528(15) 0.109(2) Uani 1 1 d DU . .
C2B C 0.0797(5) 0.5298(8) 0.0990(2) 0.102(4) Uani 1 1 d DU . .
H2B1 H 0.0347 0.5055 0.0901 0.123 Uiso 1 1 calc R . .
H2B2 H 0.0839 0.6056 0.0954 0.123 Uiso 1 1 calc R . .
C3B C 0.0820(5) 0.5064(8) 0.1333(2) 0.089(3) Uani 1 1 d DU . .
H3B1 H 0.1014 0.5659 0.1450 0.107 Uiso 1 1 calc R . .
H3B2 H 0.0348 0.4887 0.1413 0.107 Uiso 1 1 calc R . .
C4B C 0.1304(4) 0.4147(5) 0.13423(15) 0.055(2) Uani 1 1 d DU . .
H4B1 H 0.1046 0.3487 0.1310 0.066 Uiso 1 1 calc R . .
H4B2 H 0.1565 0.4111 0.1537 0.066 Uiso 1 1 calc R . .
C5B C 0.1787(4) 0.4384(7) 0.10792(18) 0.078(3) Uani 1 1 d DU . .
H5B1 H 0.2143 0.4908 0.1140 0.094 Uiso 1 1 calc R . .
H5B2 H 0.2034 0.3745 0.1012 0.094 Uiso 1 1 calc R . .
O1C O 1.1690(3) -0.2449(3) 0.61513(11) 0.0493(12) Uani 1 1 d D . .
C2C C 1.1029(4) -0.2883(6) 0.61908(17) 0.057(2) Uani 1 1 d D A .
H2C1 H 1.0686 -0.2405 0.6094 0.069 Uiso 0.545(8) 1 calc PR A 1
H2C2 H 1.0929 -0.2877 0.6412 0.069 Uiso 0.545(8) 1 calc PR A 1
H2C3 H 1.0650 -0.2461 0.6098 0.069 Uiso 0.455(8) 1 calc PR A 2
H2C4 H 1.0919 -0.3027 0.6407 0.069 Uiso 0.455(8) 1 calc PR A 2
C3C C 1.0875(7) -0.3895(9) 0.6084(4) 0.066(3) Uiso 0.545(8) 1 d PD A 1
H3C1 H 1.0465 -0.3893 0.5944 0.079 Uiso 0.545(8) 1 calc PR A 1
H3C2 H 1.0783 -0.4381 0.6255 0.079 Uiso 0.545(8) 1 calc PR A 1
C4C C 1.1523(7) -0.4162(9) 0.5923(3) 0.050(3) Uiso 0.545(8) 1 d PD A 1
H4C1 H 1.1473 -0.4045 0.5701 0.060 Uiso 0.545(8) 1 calc PR A 1
H4C2 H 1.1654 -0.4897 0.5959 0.060 Uiso 0.545(8) 1 calc PR A 1
C5C C 1.2063(6) -0.3430(10) 0.6059(3) 0.057(3) Uiso 0.545(8) 1 d PD A 1
H5C1 H 1.2288 -0.3756 0.6239 0.069 Uiso 0.545(8) 1 calc PR A 1
H5C2 H 1.2433 -0.3272 0.5907 0.069 Uiso 0.545(8) 1 calc PR A 1
C3C' C 1.1197(8) -0.3901(11) 0.6004(5) 0.066(3) Uiso 0.455(8) 1 d PD A 2
H3C3 H 1.0944 -0.4509 0.6088 0.079 Uiso 0.455(8) 1 calc PR A 2
H3C4 H 1.1070 -0.3816 0.5786 0.079 Uiso 0.455(8) 1 calc PR A 2
C4C' C 1.1987(7) -0.4015(10) 0.6043(4) 0.050(3) Uiso 0.455(8) 1 d PD A 2
H4C3 H 1.2096 -0.4403 0.6232 0.060 Uiso 0.455(8) 1 calc PR A 2
H4C4 H 1.2194 -0.4392 0.5868 0.060 Uiso 0.455(8) 1 calc PR A 2
C5C' C 1.2268(7) -0.2939(11) 0.6060(4) 0.057(3) Uiso 0.455(8) 1 d PD A 2
H5C3 H 1.2654 -0.2878 0.6211 0.069 Uiso 0.455(8) 1 calc PR A 2
H5C4 H 1.2432 -0.2686 0.5859 0.069 Uiso 0.455(8) 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
P1 N5 1.689(4) . ?
P1 N2 1.712(4) . ?
P1 Fe1 1.9888(14) . ?
N2 C3 1.380(6) . ?
N2 C18 1.436(6) . ?
C3 C4 1.337(6) . ?
C3 H3 0.9500 . ?
C4 N5 1.408(6) . ?
C4 H4 0.9500 . ?
N5 C6 1.435(6) . ?
C6 C7 1.397(7) . ?
C6 C11 1.404(7) . ?
C7 C8 1.398(7) . ?
C7 C15 1.530(7) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(7) . ?
C12 C14 1.517(9) . ?
C12 C13 1.527(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.510(8) . ?
C15 C16 1.538(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.391(7) . ?
C18 C19 1.420(7) . ?
C19 C20 1.394(7) . ?
C19 C27 1.513(7) . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.520(7) . ?
C24 C26 1.525(8) . ?
C24 C25 1.527(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.517(8) . ?
C27 C28 1.529(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Fe1 C33 1.758(6) . ?
Fe1 C31 1.762(5) . ?
Fe1 C32 1.768(5) . ?
C31 O31 1.169(5) . ?
C32 O32 1.171(5) . ?
C33 O33 1.164(6) . ?
P40 C59 1.788(5) . ?
P40 C47 1.796(5) . ?
P40 C41 1.799(5) . ?
P40 C53 1.801(5) . ?
C41 C42 1.390(7) . ?
C41 C46 1.397(7) . ?
C42 C43 1.387(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.391(7) . ?
C47 C48 1.409(7) . ?
C48 C49 1.373(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.385(7) . ?
C53 C58 1.413(7) . ?
C54 C55 1.370(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.391(7) . ?
C59 C64 1.397(7) . ?
C60 C61 1.394(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.371(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.361(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.402(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
P1' N5' 1.703(4) . ?
P1' N2' 1.710(4) . ?
P1' Fe1' 1.9885(15) . ?
N2' C3' 1.399(6) . ?
N2' C18' 1.443(6) . ?
C3' C4' 1.333(7) . ?
C3' H3' 0.9500 . ?
C4' N5' 1.416(6) . ?
C4' H4' 0.9500 . ?
N5' C6' 1.426(6) . ?
C6' C11' 1.393(7) . ?
C6' C7' 1.396(8) . ?
C7' C8' 1.381(8) . ?
C7' C15' 1.539(8) . ?
C8' C9' 1.369(9) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.393(9) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.416(7) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.518(7) . ?
C12' C14' 1.529(8) . ?
C12' C13' 1.550(8) . ?
C12' H12' 1.0000 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' C17' 1.525(9) . ?
C15' C16' 1.525(8) . ?
C15' H15' 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C23' 1.401(7) . ?
C18' C19' 1.407(7) . ?
C19' C20' 1.380(7) . ?
C19' C27' 1.516(7) . ?
C20' C21' 1.391(8) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.376(8) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.390(7) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.515(7) . ?
C24' C26' 1.521(8) . ?
C24' C25' 1.521(8) . ?
C24' H24' 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C29' 1.525(8) . ?
C27' C28' 1.526(7) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
Fe1' C32' 1.750(6) . ?
Fe1' C33' 1.754(5) . ?
Fe1' C31' 1.768(5) . ?
C31' O31' 1.164(6) . ?
C32' O32' 1.181(6) . ?
C33' O33' 1.184(6) . ?
P40' C47' 1.794(5) . ?
P40' C41' 1.795(5) . ?
P40' C59' 1.802(5) . ?
P40' C53' 1.803(5) . ?
C41' C46' 1.392(7) . ?
C41' C42' 1.392(7) . ?
C42' C43' 1.397(7) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.374(7) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.379(7) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.383(7) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
C47' C52' 1.390(7) . ?
C47' C48' 1.407(7) . ?
C48' C49' 1.369(7) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.385(8) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.376(8) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.380(7) . ?
C51' H51' 0.9500 . ?
C52' H52' 0.9500 . ?
C53' C58' 1.382(7) . ?
C53' C54' 1.382(7) . ?
C54' C55' 1.366(7) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.384(8) . ?
C55' H55' 0.9500 . ?
C56' C57' 1.384(8) . ?
C56' H56' 0.9500 . ?
C57' C58' 1.392(7) . ?
C57' H57' 0.9500 . ?
C58' H58' 0.9500 . ?
C59' C64' 1.380(7) . ?
C59' C60' 1.382(7) . ?
C60' C61' 1.399(7) . ?
C60' H60' 0.9500 . ?
C61' C62' 1.358(8) . ?
C61' H61' 0.9500 . ?
C62' C63' 1.377(8) . ?
C62' H62' 0.9500 . ?
C63' C64' 1.382(7) . ?
C63' H63' 0.9500 . ?
C64' H64' 0.9500 . ?
O1A C5A 1.393(8) . ?
O1A C2A 1.405(7) . ?
C2A C3A 1.471(7) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.485(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.490(9) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
O1B C5B 1.351(9) . ?
O1B C2B 1.434(10) . ?
C2B C3B 1.537(10) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.496(10) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.505(9) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O1C C5C' 1.328(11) . ?
O1C C2C 1.387(7) . ?
O1C C5C 1.502(11) . ?
C2C C3C 1.413(11) . ?
C2C C3C' 1.577(12) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C2C H2C3 0.9900 . ?
C2C H2C4 0.9900 . ?
C3C C4C 1.462(14) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C5C 1.514(12) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C3C' C4C' 1.519(15) . ?
C3C' H3C3 0.9900 . ?
C3C' H3C4 0.9900 . ?
C4C' C5C' 1.484(13) . ?
C4C' H4C3 0.9900 . ?
C4C' H4C4 0.9900 . ?
C5C' H5C3 0.9900 . ?
C5C' H5C4 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
N5 P1 N2 87.66(19) . . ?
N5 P1 Fe1 132.41(15) . . ?
N2 P1 Fe1 139.79(15) . . ?
C3 N2 C18 122.4(4) . . ?
C3 N2 P1 114.4(3) . . ?
C18 N2 P1 123.1(3) . . ?
C4 C3 N2 112.4(4) . . ?
C4 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
C3 C4 N5 110.5(4) . . ?
C3 C4 H4 124.8 . . ?
N5 C4 H4 124.8 . . ?
C4 N5 C6 122.7(4) . . ?
C4 N5 P1 115.0(3) . . ?
C6 N5 P1 121.7(3) . . ?
C7 C6 C11 122.5(4) . . ?
C7 C6 N5 118.3(4) . . ?
C11 C6 N5 119.1(4) . . ?
C6 C7 C8 117.0(5) . . ?
C6 C7 C15 121.8(4) . . ?
C8 C7 C15 121.1(5) . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C6 118.0(5) . . ?
C10 C11 C12 121.2(5) . . ?
C6 C11 C12 120.8(4) . . ?
C14 C12 C11 111.7(5) . . ?
C14 C12 C13 111.7(5) . . ?
C11 C12 C13 112.6(5) . . ?
C14 C12 H12 106.8 . . ?
C11 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C7 112.8(4) . . ?
C17 C15 C16 112.1(4) . . ?
C7 C15 C16 110.6(5) . . ?
C17 C15 H15 107.0 . . ?
C7 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.7(4) . . ?
C23 C18 N2 120.1(4) . . ?
C19 C18 N2 117.2(4) . . ?
C20 C19 C18 115.5(5) . . ?
C20 C19 C27 121.6(5) . . ?
C18 C19 C27 122.9(4) . . ?
C21 C20 C19 122.3(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.4(5) . . ?
C22 C23 C24 120.6(5) . . ?
C18 C23 C24 120.9(4) . . ?
C23 C24 C26 110.2(5) . . ?
C23 C24 C25 113.7(4) . . ?
C26 C24 C25 109.9(5) . . ?
C23 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 112.6(5) . . ?
C19 C27 C28 112.8(5) . . ?
C29 C27 C28 107.6(5) . . ?
C19 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 Fe1 C31 103.4(2) . . ?
C33 Fe1 C32 117.9(2) . . ?
C31 Fe1 C32 107.3(2) . . ?
C33 Fe1 P1 112.07(18) . . ?
C31 Fe1 P1 109.73(19) . . ?
C32 Fe1 P1 106.25(16) . . ?
O31 C31 Fe1 176.7(5) . . ?
O32 C32 Fe1 178.6(5) . . ?
O33 C33 Fe1 175.6(5) . . ?
C59 P40 C47 109.8(2) . . ?
C59 P40 C41 109.9(2) . . ?
C47 P40 C41 109.0(2) . . ?
C59 P40 C53 108.6(2) . . ?
C47 P40 C53 110.7(2) . . ?
C41 P40 C53 108.8(2) . . ?
C42 C41 C46 120.0(4) . . ?
C42 C41 P40 120.2(4) . . ?
C46 C41 P40 119.5(4) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 119.4(5) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C52 C47 C48 120.1(5) . . ?
C52 C47 P40 119.8(4) . . ?
C48 C47 P40 119.7(4) . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.0(5) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C47 120.2(5) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C54 C53 C58 120.3(5) . . ?
C54 C53 P40 119.7(4) . . ?
C58 C53 P40 119.7(4) . . ?
C55 C54 C53 119.9(5) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C57 119.3(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C53 118.7(5) . . ?
C57 C58 H58 120.7 . . ?
C53 C58 H58 120.7 . . ?
C60 C59 C64 119.1(5) . . ?
C60 C59 P40 122.0(4) . . ?
C64 C59 P40 118.9(4) . . ?
C59 C60 C61 119.9(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.2(6) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.8(5) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 119.9(5) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
N5' P1' N2' 87.96(19) . . ?
N5' P1' Fe1' 137.21(15) . . ?
N2' P1' Fe1' 134.81(15) . . ?
C3' N2' C18' 121.7(4) . . ?
C3' N2' P1' 114.8(3) . . ?
C18' N2' P1' 123.5(3) . . ?
C4' C3' N2' 111.3(5) . . ?
C4' C3' H3' 124.3 . . ?
N2' C3' H3' 124.3 . . ?
C3' C4' N5' 111.9(4) . . ?
C3' C4' H4' 124.0 . . ?
N5' C4' H4' 124.0 . . ?
C4' N5' C6' 121.2(4) . . ?
C4' N5' P1' 114.0(3) . . ?
C6' N5' P1' 123.9(3) . . ?
C11' C6' C7' 123.8(5) . . ?
C11' C6' N5' 119.1(4) . . ?
C7' C6' N5' 117.2(5) . . ?
C8' C7' C6' 118.0(6) . . ?
C8' C7' C15' 120.0(5) . . ?
C6' C7' C15' 122.0(5) . . ?
C9' C8' C7' 120.1(6) . . ?
C9' C8' H8' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C8' C9' C10' 122.1(5) . . ?
C8' C9' H9' 119.0 . . ?
C10' C9' H9' 119.0 . . ?
C9' C10' C11' 119.5(6) . . ?
C9' C10' H10' 120.2 . . ?
C11' C10' H10' 120.2 . . ?
C6' C11' C10' 116.4(5) . . ?
C6' C11' C12' 122.2(4) . . ?
C10' C11' C12' 121.4(5) . . ?
C11' C12' C14' 110.8(5) . . ?
C11' C12' C13' 113.7(5) . . ?
C14' C12' C13' 110.2(5) . . ?
C11' C12' H12' 107.3 . . ?
C14' C12' H12' 107.3 . . ?
C13' C12' H12' 107.3 . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C17' C15' C16' 111.5(5) . . ?
C17' C15' C7' 112.1(5) . . ?
C16' C15' C7' 111.5(5) . . ?
C17' C15' H15' 107.1 . . ?
C16' C15' H15' 107.1 . . ?
C7' C15' H15' 107.1 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C23' C18' C19' 122.7(4) . . ?
C23' C18' N2' 119.8(4) . . ?
C19' C18' N2' 117.6(4) . . ?
C20' C19' C18' 116.9(5) . . ?
C20' C19' C27' 121.1(5) . . ?
C18' C19' C27' 122.0(4) . . ?
C19' C20' C21' 121.8(5) . . ?
C19' C20' H20' 119.1 . . ?
C21' C20' H20' 119.1 . . ?
C22' C21' C20' 119.9(5) . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C22' C23' 121.1(5) . . ?
C21' C22' H22' 119.5 . . ?
C23' C22' H22' 119.5 . . ?
C22' C23' C18' 117.6(5) . . ?
C22' C23' C24' 120.9(5) . . ?
C18' C23' C24' 121.4(4) . . ?
C23' C24' C26' 112.5(4) . . ?
C23' C24' C25' 110.8(5) . . ?
C26' C24' C25' 109.2(5) . . ?
C23' C24' H24' 108.1 . . ?
C26' C24' H24' 108.1 . . ?
C25' C24' H24' 108.1 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C19' C27' C29' 112.1(5) . . ?
C19' C27' C28' 112.4(4) . . ?
C29' C27' C28' 111.2(4) . . ?
C19' C27' H27' 106.9 . . ?
C29' C27' H27' 106.9 . . ?
C28' C27' H27' 106.9 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C32' Fe1' C33' 117.5(2) . . ?
C32' Fe1' C31' 102.9(2) . . ?
C33' Fe1' C31' 109.1(2) . . ?
C32' Fe1' P1' 111.8(2) . . ?
C33' Fe1' P1' 105.69(18) . . ?
C31' Fe1' P1' 109.76(18) . . ?
O31' C31' Fe1' 177.2(5) . . ?
O32' C32' Fe1' 175.7(5) . . ?
O33' C33' Fe1' 178.4(5) . . ?
C47' P40' C41' 109.0(2) . . ?
C47' P40' C59' 109.6(2) . . ?
C41' P40' C59' 109.8(2) . . ?
C47' P40' C53' 108.5(2) . . ?
C41' P40' C53' 109.8(2) . . ?
C59' P40' C53' 110.2(2) . . ?
C46' C41' C42' 120.0(5) . . ?
C46' C41' P40' 119.8(4) . . ?
C42' C41' P40' 120.2(4) . . ?
C41' C42' C43' 119.6(5) . . ?
C41' C42' H42' 120.2 . . ?
C43' C42' H42' 120.2 . . ?
C44' C43' C42' 119.1(5) . . ?
C44' C43' H43' 120.5 . . ?
C42' C43' H43' 120.5 . . ?
C43' C44' C45' 122.0(5) . . ?
C43' C44' H44' 119.0 . . ?
C45' C44' H44' 119.0 . . ?
C44' C45' C46' 119.0(5) . . ?
C44' C45' H45' 120.5 . . ?
C46' C45' H45' 120.5 . . ?
C45' C46' C41' 120.2(5) . . ?
C45' C46' H46' 119.9 . . ?
C41' C46' H46' 119.9 . . ?
C52' C47' C48' 119.4(4) . . ?
C52' C47' P40' 119.6(4) . . ?
C48' C47' P40' 120.9(4) . . ?
C49' C48' C47' 119.2(5) . . ?
C49' C48' H48' 120.4 . . ?
C47' C48' H48' 120.4 . . ?
C48' C49' C50' 120.5(5) . . ?
C48' C49' H49' 119.7 . . ?
C50' C49' H49' 119.7 . . ?
C51' C50' C49' 120.9(5) . . ?
C51' C50' H50' 119.5 . . ?
C49' C50' H50' 119.5 . . ?
C50' C51' C52' 119.0(5) . . ?
C50' C51' H51' 120.5 . . ?
C52' C51' H51' 120.5 . . ?
C51' C52' C47' 120.8(5) . . ?
C51' C52' H52' 119.6 . . ?
C47' C52' H52' 119.6 . . ?
C58' C53' C54' 120.2(5) . . ?
C58' C53' P40' 119.9(4) . . ?
C54' C53' P40' 119.6(4) . . ?
C55' C54' C53' 120.6(5) . . ?
C55' C54' H54' 119.7 . . ?
C53' C54' H54' 119.7 . . ?
C54' C55' C56' 119.6(5) . . ?
C54' C55' H55' 120.2 . . ?
C56' C55' H55' 120.2 . . ?
C57' C56' C55' 120.5(5) . . ?
C57' C56' H56' 119.7 . . ?
C55' C56' H56' 119.7 . . ?
C56' C57' C58' 119.5(5) . . ?
C56' C57' H57' 120.2 . . ?
C58' C57' H57' 120.2 . . ?
C53' C58' C57' 119.5(5) . . ?
C53' C58' H58' 120.2 . . ?
C57' C58' H58' 120.2 . . ?
C64' C59' C60' 120.4(5) . . ?
C64' C59' P40' 118.7(4) . . ?
C60' C59' P40' 120.6(4) . . ?
C59' C60' C61' 118.6(5) . . ?
C59' C60' H60' 120.7 . . ?
C61' C60' H60' 120.7 . . ?
C62' C61' C60' 120.6(5) . . ?
C62' C61' H61' 119.7 . . ?
C60' C61' H61' 119.7 . . ?
C61' C62' C63' 120.7(5) . . ?
C61' C62' H62' 119.6 . . ?
C63' C62' H62' 119.6 . . ?
C62' C63' C64' 119.5(5) . . ?
C62' C63' H63' 120.3 . . ?
C64' C63' H63' 120.3 . . ?
C59' C64' C63' 120.1(5) . . ?
C59' C64' H64' 119.9 . . ?
C63' C64' H64' 119.9 . . ?
C5A O1A C2A 109.6(5) . . ?
O1A C2A C3A 105.6(5) . . ?
O1A C2A H2A1 110.6 . . ?
C3A C2A H2A1 110.6 . . ?
O1A C2A H2A2 110.6 . . ?
C3A C2A H2A2 110.6 . . ?
H2A1 C2A H2A2 108.8 . . ?
C2A C3A C4A 103.6(6) . . ?
C2A C3A H3A1 111.0 . . ?
C4A C3A H3A1 111.0 . . ?
C2A C3A H3A2 111.0 . . ?
C4A C3A H3A2 111.0 . . ?
H3A1 C3A H3A2 109.0 . . ?
C3A C4A C5A 103.6(5) . . ?
C3A C4A H4A1 111.0 . . ?
C5A C4A H4A1 111.0 . . ?
C3A C4A H4A2 111.0 . . ?
C5A C4A H4A2 111.0 . . ?
H4A1 C4A H4A2 109.0 . . ?
O1A C5A C4A 107.7(6) . . ?
O1A C5A H5A1 110.2 . . ?
C4A C5A H5A1 110.2 . . ?
O1A C5A H5A2 110.2 . . ?
C4A C5A H5A2 110.2 . . ?
H5A1 C5A H5A2 108.5 . . ?
C5B O1B C2B 107.9(7) . . ?
O1B C2B C3B 107.1(6) . . ?
O1B C2B H2B1 110.3 . . ?
C3B C2B H2B1 110.3 . . ?
O1B C2B H2B2 110.3 . . ?
C3B C2B H2B2 110.3 . . ?
H2B1 C2B H2B2 108.6 . . ?
C4B C3B C2B 101.4(7) . . ?
C4B C3B H3B1 111.5 . . ?
C2B C3B H3B1 111.5 . . ?
C4B C3B H3B2 111.5 . . ?
C2B C3B H3B2 111.5 . . ?
H3B1 C3B H3B2 109.3 . . ?
C3B C4B C5B 101.2(6) . . ?
C3B C4B H4B1 111.5 . . ?
C5B C4B H4B1 111.5 . . ?
C3B C4B H4B2 111.5 . . ?
C5B C4B H4B2 111.5 . . ?
H4B1 C4B H4B2 109.3 . . ?
O1B C5B C4B 106.5(7) . . ?
O1B C5B H5B1 110.4 . . ?
C4B C5B H5B1 110.4 . . ?
O1B C5B H5B2 110.4 . . ?
C4B C5B H5B2 110.4 . . ?
H5B1 C5B H5B2 108.6 . . ?
C5C' O1C C2C 126.7(7) . . ?
C5C' O1C C5C 29.6(6) . . ?
C2C O1C C5C 97.1(6) . . ?
O1C C2C C3C 121.1(7) . . ?
O1C C2C C3C' 94.8(7) . . ?
C3C C2C C3C' 26.6(7) . . ?
O1C C2C H2C1 107.1 . . ?
C3C C2C H2C1 107.1 . . ?
C3C' C2C H2C1 115.2 . . ?
O1C C2C H2C2 107.1 . . ?
C3C C2C H2C2 107.1 . . ?
C3C' C2C H2C2 123.8 . . ?
H2C1 C2C H2C2 106.8 . . ?
O1C C2C H2C3 112.8 . . ?
C3C C2C H2C3 102.5 . . ?
C3C' C2C H2C3 112.8 . . ?
H2C1 C2C H2C3 5.8 . . ?
H2C2 C2C H2C3 105.2 . . ?
O1C C2C H2C4 112.8 . . ?
C3C C2C H2C4 95.9 . . ?
C3C' C2C H2C4 112.8 . . ?
H2C1 C2C H2C4 112.8 . . ?
H2C2 C2C H2C4 11.3 . . ?
H2C3 C2C H2C4 110.2 . . ?
C2C C3C C4C 101.6(9) . . ?
C2C C3C H3C1 111.4 . . ?
C4C C3C H3C1 111.4 . . ?
C2C C3C H3C2 111.4 . . ?
C4C C3C H3C2 111.4 . . ?
H3C1 C3C H3C2 109.3 . . ?
C3C C4C C5C 103.6(9) . . ?
C3C C4C H4C1 111.0 . . ?
C5C C4C H4C1 111.0 . . ?
C3C C4C H4C2 111.0 . . ?
C5C C4C H4C2 111.0 . . ?
H4C1 C4C H4C2 109.0 . . ?
O1C C5C C4C 108.0(8) . . ?
O1C C5C H5C1 110.1 . . ?
C4C C5C H5C1 110.1 . . ?
O1C C5C H5C2 110.1 . . ?
C4C C5C H5C2 110.1 . . ?
H5C1 C5C H5C2 108.4 . . ?
C4C' C3C' C2C 102.8(9) . . ?
C4C' C3C' H3C3 111.2 . . ?
C2C C3C' H3C3 111.2 . . ?
C4C' C3C' H3C4 111.2 . . ?
C2C C3C' H3C4 111.2 . . ?
H3C3 C3C' H3C4 109.1 . . ?
C5C' C4C' C3C' 105.8(10) . . ?
C5C' C4C' H4C3 110.6 . . ?
C3C' C4C' H4C3 110.6 . . ?
C5C' C4C' H4C4 110.6 . . ?
C3C' C4C' H4C4 110.6 . . ?
H4C3 C4C' H4C4 108.7 . . ?
O1C C5C' C4C' 99.1(9) . . ?
O1C C5C' H5C3 111.9 . . ?
C4C' C5C' H5C3 111.9 . . ?
O1C C5C' H5C4 111.9 . . ?
C4C' C5C' H5C4 111.9 . . ?
H5C3 C5C' H5C4 109.6 . . ?

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
N5 P1 N2 C3 1.1(4) . . . . ?
Fe1 P1 N2 C3 176.8(3) . . . . ?
N5 P1 N2 C18 -176.0(4) . . . . ?
Fe1 P1 N2 C18 -0.3(5) . . . . ?
C18 N2 C3 C4 175.4(4) . . . . ?
P1 N2 C3 C4 -1.7(6) . . . . ?
N2 C3 C4 N5 1.5(6) . . . . ?
C3 C4 N5 C6 -171.9(4) . . . . ?
C3 C4 N5 P1 -0.7(5) . . . . ?
N2 P1 N5 C4 -0.2(4) . . . . ?
Fe1 P1 N5 C4 -176.4(3) . . . . ?
N2 P1 N5 C6 171.1(4) . . . . ?
Fe1 P1 N5 C6 -5.2(5) . . . . ?
C4 N5 C6 C7 -94.1(6) . . . . ?
P1 N5 C6 C7 95.3(5) . . . . ?
C4 N5 C6 C11 89.0(6) . . . . ?
P1 N5 C6 C11 -81.6(5) . . . . ?
C11 C6 C7 C8 -4.9(8) . . . . ?
N5 C6 C7 C8 178.3(4) . . . . ?
C11 C6 C7 C15 176.0(5) . . . . ?
N5 C6 C7 C15 -0.9(7) . . . . ?
C6 C7 C8 C9 2.8(8) . . . . ?
C15 C7 C8 C9 -178.0(5) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C9 C10 C11 C6 -1.2(8) . . . . ?
C9 C10 C11 C12 179.3(5) . . . . ?
C7 C6 C11 C10 4.2(8) . . . . ?
N5 C6 C11 C10 -179.0(5) . . . . ?
C7 C6 C11 C12 -176.4(5) . . . . ?
N5 C6 C11 C12 0.4(8) . . . . ?
C10 C11 C12 C14 87.6(7) . . . . ?
C6 C11 C12 C14 -91.8(6) . . . . ?
C10 C11 C12 C13 -39.1(8) . . . . ?
C6 C11 C12 C13 141.4(5) . . . . ?
C6 C7 C15 C17 -136.3(5) . . . . ?
C8 C7 C15 C17 44.6(7) . . . . ?
C6 C7 C15 C16 97.3(6) . . . . ?
C8 C7 C15 C16 -81.8(6) . . . . ?
C3 N2 C18 C23 103.0(6) . . . . ?
P1 N2 C18 C23 -80.1(5) . . . . ?
C3 N2 C18 C19 -73.6(6) . . . . ?
P1 N2 C18 C19 103.2(5) . . . . ?
C23 C18 C19 C20 1.7(7) . . . . ?
N2 C18 C19 C20 178.2(4) . . . . ?
C23 C18 C19 C27 -179.7(5) . . . . ?
N2 C18 C19 C27 -3.2(7) . . . . ?
C18 C19 C20 C21 -1.9(8) . . . . ?
C27 C19 C20 C21 179.5(5) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C21 C22 C23 C18 -1.0(8) . . . . ?
C21 C22 C23 C24 -178.5(5) . . . . ?
C19 C18 C23 C22 -0.3(7) . . . . ?
N2 C18 C23 C22 -176.8(5) . . . . ?
C19 C18 C23 C24 177.2(5) . . . . ?
N2 C18 C23 C24 0.8(7) . . . . ?
C22 C23 C24 C26 96.7(6) . . . . ?
C18 C23 C24 C26 -80.7(6) . . . . ?
C22 C23 C24 C25 -27.2(7) . . . . ?
C18 C23 C24 C25 155.4(5) . . . . ?
C20 C19 C27 C29 93.8(6) . . . . ?
C18 C19 C27 C29 -84.7(6) . . . . ?
C20 C19 C27 C28 -28.3(7) . . . . ?
C18 C19 C27 C28 153.2(5) . . . . ?
N5 P1 Fe1 C33 -148.6(3) . . . . ?
N2 P1 Fe1 C33 37.2(3) . . . . ?
N5 P1 Fe1 C31 97.1(3) . . . . ?
N2 P1 Fe1 C31 -77.0(3) . . . . ?
N5 P1 Fe1 C32 -18.6(3) . . . . ?
N2 P1 Fe1 C32 167.3(3) . . . . ?
C33 Fe1 C31 O31 -85(9) . . . . ?
C32 Fe1 C31 O31 150(9) . . . . ?
P1 Fe1 C31 O31 35(9) . . . . ?
C33 Fe1 C32 O32 -140(21) . . . . ?
C31 Fe1 C32 O32 -24(21) . . . . ?
P1 Fe1 C32 O32 93(21) . . . . ?
C31 Fe1 C33 O33 54(7) . . . . ?
C32 Fe1 C33 O33 172(7) . . . . ?
P1 Fe1 C33 O33 -64(7) . . . . ?
C59 P40 C41 C42 -147.4(4) . . . . ?
C47 P40 C41 C42 -27.0(5) . . . . ?
C53 P40 C41 C42 93.8(4) . . . . ?
C59 P40 C41 C46 37.9(5) . . . . ?
C47 P40 C41 C46 158.3(4) . . . . ?
C53 P40 C41 C46 -80.8(4) . . . . ?
C46 C41 C42 C43 -0.1(7) . . . . ?
P40 C41 C42 C43 -174.8(4) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C42 C43 C44 C45 -1.4(8) . . . . ?
C43 C44 C45 C46 1.5(8) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C42 C41 C46 C45 0.2(8) . . . . ?
P40 C41 C46 C45 174.8(4) . . . . ?
C59 P40 C47 C52 29.3(5) . . . . ?
C41 P40 C47 C52 -91.2(4) . . . . ?
C53 P40 C47 C52 149.2(4) . . . . ?
C59 P40 C47 C48 -157.4(4) . . . . ?
C41 P40 C47 C48 82.1(4) . . . . ?
C53 P40 C47 C48 -37.5(5) . . . . ?
C52 C47 C48 C49 -0.2(7) . . . . ?
P40 C47 C48 C49 -173.5(4) . . . . ?
C47 C48 C49 C50 0.8(7) . . . . ?
C48 C49 C50 C51 -0.7(8) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C50 C51 C52 C47 0.6(7) . . . . ?
C48 C47 C52 C51 -0.5(7) . . . . ?
P40 C47 C52 C51 172.8(4) . . . . ?
C59 P40 C53 C54 -102.8(4) . . . . ?
C47 P40 C53 C54 136.5(4) . . . . ?
C41 P40 C53 C54 16.8(5) . . . . ?
C59 P40 C53 C58 70.8(4) . . . . ?
C47 P40 C53 C58 -49.9(5) . . . . ?
C41 P40 C53 C58 -169.6(4) . . . . ?
C58 C53 C54 C55 0.6(7) . . . . ?
P40 C53 C54 C55 174.2(4) . . . . ?
C53 C54 C55 C56 -1.4(8) . . . . ?
C54 C55 C56 C57 0.3(8) . . . . ?
C55 C56 C57 C58 1.6(8) . . . . ?
C56 C57 C58 C53 -2.3(8) . . . . ?
C54 C53 C58 C57 1.2(8) . . . . ?
P40 C53 C58 C57 -172.4(4) . . . . ?
C47 P40 C59 C60 103.5(4) . . . . ?
C41 P40 C59 C60 -136.6(4) . . . . ?
C53 P40 C59 C60 -17.7(5) . . . . ?
C47 P40 C59 C64 -74.4(4) . . . . ?
C41 P40 C59 C64 45.5(5) . . . . ?
C53 P40 C59 C64 164.4(4) . . . . ?
C64 C59 C60 C61 0.8(7) . . . . ?
P40 C59 C60 C61 -177.1(4) . . . . ?
C59 C60 C61 C62 2.2(8) . . . . ?
C60 C61 C62 C63 -3.3(8) . . . . ?
C61 C62 C63 C64 1.3(8) . . . . ?
C60 C59 C64 C63 -2.7(7) . . . . ?
P40 C59 C64 C63 175.2(4) . . . . ?
C62 C63 C64 C59 1.8(8) . . . . ?
N5' P1' N2' C3' 0.6(4) . . . . ?
Fe1' P1' N2' C3' -177.8(3) . . . . ?
N5' P1' N2' C18' -178.7(4) . . . . ?
Fe1' P1' N2' C18' 2.9(5) . . . . ?
C18' N2' C3' C4' 179.1(5) . . . . ?
P1' N2' C3' C4' -0.2(6) . . . . ?
N2' C3' C4' N5' -0.4(6) . . . . ?
C3' C4' N5' C6' 170.4(5) . . . . ?
C3' C4' N5' P1' 0.9(6) . . . . ?
N2' P1' N5' C4' -0.8(4) . . . . ?
Fe1' P1' N5' C4' 177.5(3) . . . . ?
N2' P1' N5' C6' -170.0(4) . . . . ?
Fe1' P1' N5' C6' 8.3(5) . . . . ?
C4' N5' C6' C11' 102.7(6) . . . . ?
P1' N5' C6' C11' -88.8(5) . . . . ?
C4' N5' C6' C7' -75.7(6) . . . . ?
P1' N5' C6' C7' 92.8(5) . . . . ?
C11' C6' C7' C8' -3.2(8) . . . . ?
N5' C6' C7' C8' 175.1(5) . . . . ?
C11' C6' C7' C15' 177.1(5) . . . . ?
N5' C6' C7' C15' -4.6(8) . . . . ?
C6' C7' C8' C9' -0.4(9) . . . . ?
C15' C7' C8' C9' 179.3(6) . . . . ?
C7' C8' C9' C10' 3.6(10) . . . . ?
C8' C9' C10' C11' -3.4(10) . . . . ?
C7' C6' C11' C10' 3.3(8) . . . . ?
N5' C6' C11' C10' -174.9(5) . . . . ?
C7' C6' C11' C12' -177.7(5) . . . . ?
N5' C6' C11' C12' 4.1(8) . . . . ?
C9' C10' C11' C6' 0.0(8) . . . . ?
C9' C10' C11' C12' -179.1(5) . . . . ?
C6' C11' C12' C14' -84.6(6) . . . . ?
C10' C11' C12' C14' 94.3(6) . . . . ?
C6' C11' C12' C13' 150.6(5) . . . . ?
C10' C11' C12' C13' -30.5(7) . . . . ?
C8' C7' C15' C17' -64.0(7) . . . . ?
C6' C7' C15' C17' 115.7(6) . . . . ?
C8' C7' C15' C16' 61.8(7) . . . . ?
C6' C7' C15' C16' -118.5(6) . . . . ?
C3' N2' C18' C23' 81.8(6) . . . . ?
P1' N2' C18' C23' -99.0(5) . . . . ?
C3' N2' C18' C19' -96.9(6) . . . . ?
P1' N2' C18' C19' 82.4(5) . . . . ?
C23' C18' C19' C20' -1.5(8) . . . . ?
N2' C18' C19' C20' 177.1(5) . . . . ?
C23' C18' C19' C27' 177.6(5) . . . . ?
N2' C18' C19' C27' -3.8(7) . . . . ?
C18' C19' C20' C21' 0.0(8) . . . . ?
C27' C19' C20' C21' -179.1(5) . . . . ?
C19' C20' C21' C22' 1.4(9) . . . . ?
C20' C21' C22' C23' -1.4(9) . . . . ?
C21' C22' C23' C18' 0.0(9) . . . . ?
C21' C22' C23' C24' 177.2(6) . . . . ?
C19' C18' C23' C22' 1.5(9) . . . . ?
N2' C18' C23' C22' -177.1(5) . . . . ?
C19' C18' C23' C24' -175.7(5) . . . . ?
N2' C18' C23' C24' 5.7(8) . . . . ?
C22' C23' C24' C26' 31.7(8) . . . . ?
C18' C23' C24' C26' -151.2(6) . . . . ?
C22' C23' C24' C25' -90.9(6) . . . . ?
C18' C23' C24' C25' 86.2(7) . . . . ?
C20' C19' C27' C29' -97.2(6) . . . . ?
C18' C19' C27' C29' 83.8(6) . . . . ?
C20' C19' C27' C28' 28.9(7) . . . . ?
C18' C19' C27' C28' -150.1(5) . . . . ?
N5' P1' Fe1' C32' 37.3(3) . . . . ?
N2' P1' Fe1' C32' -145.1(3) . . . . ?
N5' P1' Fe1' C33' 166.2(3) . . . . ?
N2' P1' Fe1' C33' -16.1(3) . . . . ?
N5' P1' Fe1' C31' -76.3(3) . . . . ?
N2' P1' Fe1' C31' 101.4(3) . . . . ?
C32' Fe1' C31' O31' -85(11) . . . . ?
C33' Fe1' C31' O31' 150(11) . . . . ?
P1' Fe1' C31' O31' 35(11) . . . . ?
C33' Fe1' C32' O32' 153(7) . . . . ?
C31' Fe1' C32' O32' 33(7) . . . . ?
P1' Fe1' C32' O32' -85(7) . . . . ?
C32' Fe1' C33' O33' 163(17) . . . . ?
C31' Fe1' C33' O33' -80(17) . . . . ?
P1' Fe1' C33' O33' 38(17) . . . . ?
C47' P40' C41' C46' -168.4(4) . . . . ?
C59' P40' C41' C46' 71.5(5) . . . . ?
C53' P40' C41' C46' -49.7(5) . . . . ?
C47' P40' C41' C42' 13.6(5) . . . . ?
C59' P40' C41' C42' -106.5(4) . . . . ?
C53' P40' C41' C42' 132.2(4) . . . . ?
C46' C41' C42' C43' -0.5(7) . . . . ?
P40' C41' C42' C43' 177.5(4) . . . . ?
C41' C42' C43' C44' -0.2(7) . . . . ?
C42' C43' C44' C45' -0.3(8) . . . . ?
C43' C44' C45' C46' 1.5(8) . . . . ?
C44' C45' C46' C41' -2.1(8) . . . . ?
C42' C41' C46' C45' 1.7(8) . . . . ?
P40' C41' C46' C45' -176.4(4) . . . . ?
C41' P40' C47' C52' -74.5(4) . . . . ?
C59' P40' C47' C52' 45.7(5) . . . . ?
C53' P40' C47' C52' 166.1(4) . . . . ?
C41' P40' C47' C48' 101.9(4) . . . . ?
C59' P40' C47' C48' -137.9(4) . . . . ?
C53' P40' C47' C48' -17.5(5) . . . . ?
C52' C47' C48' C49' 0.5(7) . . . . ?
P40' C47' C48' C49' -175.9(4) . . . . ?
C47' C48' C49' C50' 2.4(8) . . . . ?
C48' C49' C50' C51' -2.9(8) . . . . ?
C49' C50' C51' C52' 0.4(8) . . . . ?
C50' C51' C52' C47' 2.5(8) . . . . ?
C48' C47' C52' C51' -2.9(7) . . . . ?
P40' C47' C52' C51' 173.5(4) . . . . ?
C47' P40' C53' C58' -91.2(4) . . . . ?
C41' P40' C53' C58' 149.8(4) . . . . ?
C59' P40' C53' C58' 28.8(5) . . . . ?
C47' P40' C53' C54' 81.7(4) . . . . ?
C41' P40' C53' C54' -37.3(5) . . . . ?
C59' P40' C53' C54' -158.3(4) . . . . ?
C58' C53' C54' C55' -0.3(7) . . . . ?
P40' C53' C54' C55' -173.2(4) . . . . ?
C53' C54' C55' C56' 1.4(8) . . . . ?
C54' C55' C56' C57' -1.3(8) . . . . ?
C55' C56' C57' C58' 0.0(8) . . . . ?
C54' C53' C58' C57' -1.0(7) . . . . ?
P40' C53' C58' C57' 171.9(4) . . . . ?
C56' C57' C58' C53' 1.2(7) . . . . ?
C47' P40' C59' C64' 49.8(5) . . . . ?
C41' P40' C59' C64' 169.6(4) . . . . ?
C53' P40' C59' C64' -69.5(4) . . . . ?
C47' P40' C59' C60' -136.1(4) . . . . ?
C41' P40' C59' C60' -16.4(5) . . . . ?
C53' P40' C59' C60' 104.6(4) . . . . ?
C64' C59' C60' C61' 1.1(7) . . . . ?
P40' C59' C60' C61' -172.9(4) . . . . ?
C59' C60' C61' C62' -0.2(8) . . . . ?
C60' C61' C62' C63' 0.6(8) . . . . ?
C61' C62' C63' C64' -1.8(8) . . . . ?
C60' C59' C64' C63' -2.3(7) . . . . ?
P40' C59' C64' C63' 171.7(4) . . . . ?
C62' C63' C64' C59' 2.7(7) . . . . ?
C5A O1A C2A C3A -24.0(9) . . . . ?
O1A C2A C3A C4A 31.9(9) . . . . ?
C2A C3A C4A C5A -27.5(10) . . . . ?
C2A O1A C5A C4A 6.1(9) . . . . ?
C3A C4A C5A O1A 14.0(10) . . . . ?
C5B O1B C2B C3B -9.5(10) . . . . ?
O1B C2B C3B C4B -15.9(9) . . . . ?
C2B C3B C4B C5B 32.4(8) . . . . ?
C2B O1B C5B C4B 31.4(9) . . . . ?
C3B C4B C5B O1B -41.0(8) . . . . ?
C5C' O1C C2C C3C -11.3(16) . . . . ?
C5C O1C C2C C3C -12.9(12) . . . . ?
C5C' O1C C2C C3C' -15.9(14) . . . . ?
C5C O1C C2C C3C' -17.5(11) . . . . ?
O1C C2C C3C C4C -5.2(15) . . . . ?
C3C' C2C C3C C4C 5(2) . . . . ?
C2C C3C C4C C5C 20.8(14) . . . . ?
C5C' O1C C5C C4C -152(3) . . . . ?
C2C O1C C5C C4C 25.4(11) . . . . ?
C3C C4C C5C O1C -30.4(15) . . . . ?
O1C C2C C3C' C4C' 27.4(13) . . . . ?
C3C C2C C3C' C4C' -144(4) . . . . ?
C2C C3C' C4C' C5C' -33.2(18) . . . . ?
C2C O1C C5C' C4C' -4.0(17) . . . . ?
C5C O1C C5C' C4C' -0.8(18) . . . . ?
C3C' C4C' C5C' O1C 23.3(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O1A 0.95 2.47 3.391(7) 162.7 .
C64 H64 O33 0.95 2.43 3.058(7) 123.1 3
C3' H3' O1C 0.95 2.44 3.380(7) 171.2 .
C58' H58' O32' 0.95 2.53 3.248(6) 132.5 3_455
C64' H64' O32' 0.95 2.47 3.079(7) 122.0 3_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT213_2                   
;
PROBLEM: Atom C9'             has ADP max/min Ratio .....        4.4 oblate
RESPONSE: probably slightly disorder of an iPr-group
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofurane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1032394'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
'{1,3-bis-(2,6-diisopropylphenyl)-1,3,2-diazaphospholenium}-triphenyl-stannyl-tricarbonyl ferrate(II)'
_chemical_name_common            ?
_chemical_melting_point          >350C
_chemical_formula_moiety         'C47 H51 Fe N2 O3 P Sn'
_chemical_formula_sum            'C47 H51 Fe N2 O3 P Sn'
_chemical_formula_weight         897.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5843(6)
_cell_length_b                   12.2340(6)
_cell_length_c                   17.8887(11)
_cell_angle_alpha                92.606(3)
_cell_angle_beta                 103.175(3)
_cell_angle_gamma                116.117(2)
_cell_volume                     2185.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6110
_cell_measurement_theta_min      6.37
_cell_measurement_theta_max      66.31

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.870
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            39721
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_theta_max         66.311
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             7394
_reflns_number_gt                6119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS, plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 The Fe(CO)3 moiety and one 2,6-di-isopropylphenyl substiutuent are
(coupled) disordered. Additionally one iPr-group of the other
2,6-di-isopropylphenyl is ales disordered.
Use of constraints (EADP) and restraints (SADI) for the refinement.
All disordered C- and O- atoms are refined isotropically. Disordered
Fe-atoms are refined anisotropically (for details see enclosed *.res-file).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+5.1209P] 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         7394
_refine_ls_number_parameters     464
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.106
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.22297(3) 0.74495(3) 0.25180(2) 0.03377(9) Uani 1 1 d D . . . .
Fe1 Fe 0.4616(3) 0.7822(2) 0.27709(18) 0.0235(6) Uani 0.520(3) 1 d D . P A 1
C1X C 0.3989(7) 0.6408(5) 0.3136(4) 0.0233(12) Uiso 0.520(3) 1 d D . P A 1
O1X O 0.3575(5) 0.5482(5) 0.3371(3) 0.0324(10) Uiso 0.520(3) 1 d D . P A 1
C2X C 0.4994(8) 0.9053(6) 0.3493(4) 0.0282(12) Uiso 0.520(3) 1 d D . P A 1
O2X O 0.5284(7) 0.9886(6) 0.3977(4) 0.0442(11) Uiso 0.520(3) 1 d D . P A 1
C3X C 0.4219(7) 0.8149(7) 0.1821(3) 0.0293(13) Uiso 0.520(3) 1 d D . P A 1
O3X O 0.3978(6) 0.8366(6) 0.1189(3) 0.0453(11) Uiso 0.520(3) 1 d D . P A 1
Fe1A Fe 0.4812(3) 0.8262(3) 0.28667(19) 0.0239(6) Uani 0.480(3) 1 d D . P A 2
C1XA C 0.4192(8) 0.6888(6) 0.3256(4) 0.0233(12) Uiso 0.480(3) 1 d D . P A 2
O1XA O 0.3790(6) 0.5978(5) 0.3527(3) 0.0324(10) Uiso 0.480(3) 1 d D . P A 2
C2XA C 0.5222(9) 0.9489(7) 0.3611(4) 0.0282(12) Uiso 0.480(3) 1 d D . P A 2
O2XA O 0.5490(7) 1.0292(6) 0.4090(4) 0.0442(11) Uiso 0.480(3) 1 d D . P A 2
C3XA C 0.4577(8) 0.8834(8) 0.1988(4) 0.0293(13) Uiso 0.480(3) 1 d D . P A 2
O3XA O 0.4385(6) 0.9212(6) 0.1410(3) 0.0453(11) Uiso 0.480(3) 1 d D . P A 2
P1 P 0.64962(9) 0.81254(9) 0.28017(5) 0.0277(2) Uani 1 1 d D . . . .
C1 C 0.8778(3) 0.8703(3) 0.2570(2) 0.0237(8) Uani 1 1 d . . . . .
H1 H 0.9529 0.9068 0.2368 0.028 Uiso 1 1 calc R U . . .
N1 N 0.7655(3) 0.8885(3) 0.23522(16) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.7444(3) 0.7537(3) 0.32713(16) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.8674(3) 0.7949(3) 0.3100(2) 0.0229(8) Uani 1 1 d . . . . .
H2 H 0.9346 0.7724 0.3329 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7420(4) 0.9473(3) 0.16943(19) 0.0316(9) Uiso 1 1 d D . . . .
C4 C 0.7878(8) 1.0788(5) 0.1849(3) 0.0279(16) Uiso 0.520(3) 1 d D . P A 1
C5 C 0.7609(8) 1.1379(6) 0.1231(4) 0.0371(15) Uiso 0.520(3) 1 d D . P A 1
H5 H 0.7890 1.2240 0.1327 0.045 Uiso 0.520(3) 1 calc R U P A 1
C6 C 0.6937(9) 1.0730(6) 0.0478(4) 0.0453(16) Uiso 0.520(3) 1 d D . P A 1
H6 H 0.6712 1.1133 0.0070 0.054 Uiso 0.520(3) 1 calc R U P A 1
C7 C 0.6599(9) 0.9489(6) 0.0326(4) 0.0353(15) Uiso 0.520(3) 1 d D . P A 1
H7 H 0.6192 0.9053 -0.0193 0.042 Uiso 0.520(3) 1 calc R U P A 1
C8 C 0.6854(8) 0.8880(6) 0.0932(3) 0.0299(16) Uiso 0.520(3) 1 d D . P A 1
C9 C 0.8552(7) 1.1626(6) 0.2657(4) 0.0342(14) Uiso 0.520(3) 1 d D . P A 1
H9 H 0.8722 1.1114 0.3045 0.041 Uiso 0.520(3) 1 calc R U P A 1
C10 C 0.9912(8) 1.2688(7) 0.2669(5) 0.0486(19) Uiso 0.520(3) 1 d D . P A 1
H10A H 1.0463 1.2352 0.2510 0.073 Uiso 0.520(3) 1 calc R U P A 1
H10B H 0.9778 1.3228 0.2307 0.073 Uiso 0.520(3) 1 calc R U P A 1
H10C H 1.0365 1.3165 0.3196 0.073 Uiso 0.520(3) 1 calc R U P A 1
C11 C 0.7634(9) 1.2084(8) 0.2900(5) 0.0457(16) Uiso 0.520(3) 1 d D . P A 1
H11A H 0.6780 1.1376 0.2883 0.069 Uiso 0.520(3) 1 calc R U P A 1
H11B H 0.8061 1.2553 0.3430 0.069 Uiso 0.520(3) 1 calc R U P A 1
H11C H 0.7475 1.2617 0.2541 0.069 Uiso 0.520(3) 1 calc R U P A 1
C12 C 0.6481(7) 0.7507(6) 0.0788(4) 0.0324(14) Uiso 0.520(3) 1 d D . P A 1
H12 H 0.6709 0.7243 0.1299 0.039 Uiso 0.520(3) 1 calc R U P A 1
C13 C 0.7283(10) 0.7300(9) 0.0270(6) 0.0447(18) Uiso 0.520(3) 1 d D . P A 1
H13A H 0.7043 0.6421 0.0179 0.067 Uiso 0.520(3) 1 calc R U P A 1
H13B H 0.7075 0.7568 -0.0229 0.067 Uiso 0.520(3) 1 calc R U P A 1
H13C H 0.8242 0.7780 0.0530 0.067 Uiso 0.520(3) 1 calc R U P A 1
C14 C 0.4970(7) 0.6761(8) 0.0408(6) 0.0521(17) Uiso 0.520(3) 1 d D . P A 1
H14A H 0.4722 0.5880 0.0314 0.078 Uiso 0.520(3) 1 calc R U P A 1
H14B H 0.4486 0.6900 0.0755 0.078 Uiso 0.520(3) 1 calc R U P A 1
H14C H 0.4735 0.7026 -0.0088 0.078 Uiso 0.520(3) 1 calc R U P A 1
C4A C 0.6942(9) 0.8639(6) 0.0979(3) 0.0279(16) Uiso 0.480(3) 1 d D . P A 2
C5A C 0.6655(10) 0.9120(7) 0.0307(4) 0.0371(15) Uiso 0.480(3) 1 d D . P A 2
H5A H 0.6403 0.8647 -0.0192 0.045 Uiso 0.480(3) 1 calc R U P A 2
C6A C 0.6738(11) 1.0289(7) 0.0369(5) 0.0453(16) Uiso 0.480(3) 1 d D . P A 2
H6A H 0.6563 1.0610 -0.0093 0.054 Uiso 0.480(3) 1 calc R U P A 2
C7A C 0.7068(9) 1.1011(7) 0.1088(4) 0.0353(15) Uiso 0.480(3) 1 d D . P A 2
H7A H 0.7078 1.1792 0.1113 0.042 Uiso 0.480(3) 1 calc R U P A 2
C8A C 0.7383(9) 1.0567(6) 0.1767(4) 0.0299(16) Uiso 0.480(3) 1 d D . P A 2
C9A C 0.6728(7) 0.7298(6) 0.0858(5) 0.0342(14) Uiso 0.480(3) 1 d D . P A 2
H9A H 0.7106 0.7137 0.1377 0.041 Uiso 0.480(3) 1 calc R U P A 2
C10A C 0.7461(11) 0.7084(10) 0.0310(7) 0.0486(19) Uiso 0.480(3) 1 d D . P A 2
H10D H 0.8411 0.7685 0.0492 0.073 Uiso 0.480(3) 1 calc R U P A 2
H10E H 0.7365 0.6247 0.0299 0.073 Uiso 0.480(3) 1 calc R U P A 2
H10F H 0.7080 0.7184 -0.0215 0.073 Uiso 0.480(3) 1 calc R U P A 2
C11A C 0.5234(8) 0.6377(8) 0.0596(6) 0.0457(16) Uiso 0.480(3) 1 d D . P A 2
H11D H 0.4787 0.6536 0.0960 0.069 Uiso 0.480(3) 1 calc R U P A 2
H11E H 0.4837 0.6471 0.0073 0.069 Uiso 0.480(3) 1 calc R U P A 2
H11F H 0.5122 0.5534 0.0587 0.069 Uiso 0.480(3) 1 calc R U P A 2
C12A C 0.7903(7) 1.1347(6) 0.2583(4) 0.0324(14) Uiso 0.480(3) 1 d D . P A 2
H12A H 0.7995 1.0821 0.2981 0.039 Uiso 0.480(3) 1 calc R U P A 2
C13A C 0.9277(8) 1.2452(8) 0.2682(6) 0.0447(18) Uiso 0.480(3) 1 d D . P A 2
H13D H 0.9908 1.2156 0.2605 0.067 Uiso 0.480(3) 1 calc R U P A 2
H13E H 0.9200 1.2979 0.2297 0.067 Uiso 0.480(3) 1 calc R U P A 2
H13F H 0.9601 1.2929 0.3207 0.067 Uiso 0.480(3) 1 calc R U P A 2
C14A C 0.6873(10) 1.1758(9) 0.2698(6) 0.0521(17) Uiso 0.480(3) 1 d D . P A 2
H14D H 0.6009 1.1030 0.2631 0.078 Uiso 0.480(3) 1 calc R U P A 2
H14E H 0.7176 1.2228 0.3223 0.078 Uiso 0.480(3) 1 calc R U P A 2
H14F H 0.6776 1.2279 0.2313 0.078 Uiso 0.480(3) 1 calc R U P A 2
C15 C 0.7013(3) 0.6579(3) 0.3745(2) 0.0240(8) Uani 1 1 d . . . . .
C16 C 0.6342(4) 0.5352(3) 0.3373(2) 0.0330(9) Uani 1 1 d D . . . .
C17 C 0.6050(4) 0.4446(4) 0.3841(3) 0.0427(11) Uani 1 1 d . . . . .
H17 H 0.5618 0.3601 0.3609 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6382(5) 0.4761(4) 0.4641(3) 0.0478(12) Uani 1 1 d . . . . .
H18 H 0.6200 0.4132 0.4955 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6974(4) 0.5978(4) 0.4988(2) 0.0443(11) Uani 1 1 d . . . . .
H19 H 0.7161 0.6175 0.5536 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7301(4) 0.6922(3) 0.4547(2) 0.0311(9) Uani 1 1 d D . . . .
C21 C 0.5902(4) 0.5001(4) 0.2489(2) 0.0419(11) Uani 1 1 d D . . . .
H21 H 0.5741 0.5678 0.2275 0.050 Uiso 0.788(6) 1 calc R U P B 1
H21A H 0.6381 0.5774 0.2283 0.050 Uiso 0.212(6) 1 calc R U P B 2
C22 C 0.6930(5) 0.4915(5) 0.2156(3) 0.0429(14) Uiso 0.788(6) 1 d D . P B 1
H22A H 0.6579 0.4686 0.1589 0.064 Uiso 0.788(6) 1 calc R U P B 1
H22B H 0.7737 0.5715 0.2290 0.064 Uiso 0.788(6) 1 calc R U P B 1
H22C H 0.7151 0.4285 0.2370 0.064 Uiso 0.788(6) 1 calc R U P B 1
C23 C 0.4561(6) 0.3808(6) 0.2206(4) 0.0637(18) Uiso 0.788(6) 1 d D . P B 1
H23A H 0.3900 0.3886 0.2432 0.096 Uiso 0.788(6) 1 calc R U P B 1
H23B H 0.4242 0.3675 0.1637 0.096 Uiso 0.788(6) 1 calc R U P B 1
H23C H 0.4688 0.3106 0.2370 0.096 Uiso 0.788(6) 1 calc R U P B 1
C22A C 0.6417(19) 0.4106(16) 0.2259(9) 0.0429(14) Uiso 0.212(6) 1 d D . P B 2
H22D H 0.7370 0.4442 0.2528 0.064 Uiso 0.212(6) 1 calc R U P B 2
H22E H 0.5917 0.3304 0.2407 0.064 Uiso 0.212(6) 1 calc R U P B 2
H22F H 0.6290 0.4000 0.1695 0.064 Uiso 0.212(6) 1 calc R U P B 2
C23A C 0.4438(11) 0.450(2) 0.2082(10) 0.0637(18) Uiso 0.212(6) 1 d D . P B 2
H23D H 0.4291 0.4315 0.1520 0.096 Uiso 0.212(6) 1 calc R U P B 2
H23E H 0.3922 0.3749 0.2272 0.096 Uiso 0.212(6) 1 calc R U P B 2
H23F H 0.4149 0.5121 0.2190 0.096 Uiso 0.212(6) 1 calc R U P B 2
C24 C 0.7860(4) 0.8258(3) 0.4928(2) 0.0376(10) Uani 1 1 d D . . . .
H24 H 0.8043 0.8786 0.4515 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6819(5) 0.8422(4) 0.5247(2) 0.0485(11) Uani 1 1 d D . . . .
H25A H 0.5986 0.8132 0.4829 0.073 Uiso 1 1 calc R U . . .
H25B H 0.6647 0.7940 0.5668 0.073 Uiso 1 1 calc R U . . .
H25C H 0.7155 0.9297 0.5448 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9164(4) 0.8698(4) 0.5561(3) 0.0514(12) Uani 1 1 d D . . . .
H26A H 0.9482 0.9559 0.5787 0.077 Uiso 1 1 calc R U . . .
H26B H 0.9017 0.8182 0.5967 0.077 Uiso 1 1 calc R U . . .
H26C H 0.9834 0.8637 0.5336 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1475(4) 0.7064(4) 0.3524(2) 0.0311(9) Uani 1 1 d . . . . .
C28 C 0.0322(4) 0.5981(4) 0.3479(2) 0.0328(9) Uani 1 1 d . . . . .
H28 H -0.0099 0.5394 0.3012 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0227(4) 0.5741(4) 0.4104(2) 0.0353(9) Uani 1 1 d . . . . .
H29 H -0.1016 0.4996 0.4063 0.042 Uiso 1 1 calc R U . . .
C30 C 0.0377(4) 0.6585(4) 0.4781(2) 0.0384(10) Uani 1 1 d . . . . .
H30 H -0.0005 0.6431 0.5206 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1536(4) 0.7658(4) 0.4843(2) 0.0410(10) Uani 1 1 d . . . . .
H31 H 0.1957 0.8235 0.5315 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2090(4) 0.7898(4) 0.4222(2) 0.0369(9) Uani 1 1 d . . . . .
H32 H 0.2893 0.8634 0.4272 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1868(4) 0.8940(4) 0.2126(2) 0.0346(9) Uani 1 1 d . . . . .
C34 C 0.1273(4) 0.8895(5) 0.1348(2) 0.0449(11) Uani 1 1 d . . . . .
H34 H 0.0993 0.8180 0.0981 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1083(5) 0.9872(5) 0.1101(3) 0.0536(13) Uani 1 1 d . . . . .
H35 H 0.0692 0.9828 0.0566 0.064 Uiso 1 1 calc R U . . .
C36 C 0.1455(5) 1.0913(5) 0.1625(3) 0.0520(12) Uani 1 1 d . . . . .
H36 H 0.1303 1.1574 0.1454 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2052(4) 1.0979(4) 0.2402(3) 0.0475(11) Uani 1 1 d . . . . .
H37 H 0.2318 1.1691 0.2768 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2262(4) 1.0005(4) 0.2645(2) 0.0391(10) Uani 1 1 d . . . . .
H38 H 0.2683 1.0064 0.3178 0.047 Uiso 1 1 calc R U . . .
C39 C 0.0950(5) 0.5854(4) 0.1630(2) 0.0422(10) Uani 1 1 d . . . . .
C40 C 0.1429(6) 0.5079(5) 0.1375(3) 0.0550(13) Uani 1 1 d . . . . .
H40 H 0.2336 0.5264 0.1592 0.066 Uiso 1 1 calc R U . . .
C41 C 0.0601(7) 0.4048(5) 0.0810(3) 0.0742(18) Uani 1 1 d . . . . .
H41 H 0.0944 0.3537 0.0636 0.089 Uiso 1 1 calc R U . . .
C42 C -0.0713(7) 0.3763(6) 0.0500(3) 0.0781(19) Uani 1 1 d . . . . .
H42 H -0.1283 0.3046 0.0118 0.094 Uiso 1 1 calc R U . . .
C43 C -0.1208(5) 0.4506(5) 0.0738(3) 0.0645(15) Uani 1 1 d . . . . .
H43 H -0.2116 0.4311 0.0515 0.077 Uiso 1 1 calc R U . . .
C44 C -0.0380(5) 0.5551(5) 0.1308(2) 0.0484(12) Uani 1 1 d . . . . .
H44 H -0.0731 0.6057 0.1476 0.058 Uiso 1 1 calc R U . . .


_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
Sn1 C39 2.152(4) . ?
Sn1 C33 2.156(4) . ?
Sn1 C27 2.157(4) . ?
Sn1 Fe1 2.521(3) . ?
Sn1 Fe1A 2.608(3) . ?
Fe1 C2X 1.764(5) . ?
Fe1 C3X 1.768(5) . ?
Fe1 C1X 1.777(5) . ?
Fe1 P1 2.029(3) . ?
C1X O1X 1.160(6) . ?
C2X O2X 1.177(6) . ?
C3X O3X 1.173(6) . ?
Fe1A C1XA 1.760(5) . ?
Fe1A C3XA 1.764(5) . ?
Fe1A C2XA 1.777(6) . ?
Fe1A P1 2.058(3) . ?
C1XA O1XA 1.177(6) . ?
C2XA O2XA 1.152(6) . ?
C3XA O3XA 1.167(6) . ?
P1 N2 1.661(3) . ?
P1 N1 1.666(3) . ?
C1 C2 1.341(5) . ?
C1 N1 1.388(4) . ?
C1 H1 0.9500 . ?
N1 C3 1.442(4) . ?
N2 C2 1.399(4) . ?
N2 C15 1.453(4) . ?
C2 H2 0.9500 . ?
C3 C8A 1.359(5) . ?
C3 C8 1.379(5) . ?
C3 C4A 1.430(5) . ?
C3 C4 1.444(5) . ?
C4 C5 1.400(6) . ?
C4 C9 1.547(7) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C12 1.532(7) . ?
C9 C11 1.531(7) . ?
C9 C10 1.534(7) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.535(7) . ?
C12 C13 1.537(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4A C5A 1.399(6) . ?
C4A C9A 1.544(7) . ?
C5A C6A 1.388(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.399(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.391(6) . ?
C7A H7A 0.9500 . ?
C8A C12A 1.540(7) . ?
C9A C10A 1.518(7) . ?
C9A C11A 1.533(7) . ?
C9A H9A 1.0000 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A C13A 1.532(7) . ?
C12A C14A 1.532(7) . ?
C12A H12A 1.0000 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C16 1.394(5) . ?
C15 C20 1.396(5) . ?
C16 C17 1.388(6) . ?
C16 C21 1.524(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C24 1.523(5) . ?
C21 C22 1.487(5) . ?
C21 C23A 1.505(7) . ?
C21 C22A 1.540(7) . ?
C21 C23 1.542(5) . ?
C21 H21 1.0000 . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C26 1.518(5) . ?
C24 C25 1.528(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.389(6) . ?
C27 C32 1.396(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 C38 1.393(6) . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.384(6) . ?
C39 C40 1.397(6) . ?
C40 C41 1.382(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
C39 Sn1 C33 106.45(16) . . ?
C39 Sn1 C27 106.05(16) . . ?
C33 Sn1 C27 105.91(14) . . ?
C39 Sn1 Fe1 109.45(13) . . ?
C33 Sn1 Fe1 115.22(12) . . ?
C27 Sn1 Fe1 113.16(12) . . ?
C39 Sn1 Fe1A 119.05(13) . . ?
C33 Sn1 Fe1A 106.30(12) . . ?
C27 Sn1 Fe1A 112.23(12) . . ?
C2X Fe1 C3X 112.0(4) . . ?
C2X Fe1 C1X 109.7(3) . . ?
C3X Fe1 C1X 130.7(4) . . ?
C2X Fe1 P1 99.7(3) . . ?
C3X Fe1 P1 96.0(3) . . ?
C1X Fe1 P1 101.7(3) . . ?
C2X Fe1 Sn1 85.4(3) . . ?
C3X Fe1 Sn1 75.6(3) . . ?
C1X Fe1 Sn1 82.7(3) . . ?
P1 Fe1 Sn1 171.46(16) . . ?
O1X C1X Fe1 179.6(8) . . ?
O2X C2X Fe1 178.1(7) . . ?
O3X C3X Fe1 178.7(7) . . ?
C1XA Fe1A C3XA 141.0(4) . . ?
C1XA Fe1A C2XA 107.0(4) . . ?
C3XA Fe1A C2XA 105.2(4) . . ?
C1XA Fe1A P1 92.3(3) . . ?
C3XA Fe1A P1 96.4(3) . . ?
C2XA Fe1A P1 110.7(3) . . ?
C1XA Fe1A Sn1 74.7(3) . . ?
C3XA Fe1A Sn1 80.7(3) . . ?
C2XA Fe1A Sn1 95.9(3) . . ?
P1 Fe1A Sn1 152.86(14) . . ?
O1XA C1XA Fe1A 179.1(8) . . ?
O2XA C2XA Fe1A 179.5(7) . . ?
O3XA C3XA Fe1A 177.9(7) . . ?
N2 P1 N1 90.25(14) . . ?
N2 P1 Fe1 131.63(14) . . ?
N1 P1 Fe1 137.89(14) . . ?
N2 P1 Fe1A 137.53(14) . . ?
N1 P1 Fe1A 131.01(14) . . ?
C2 C1 N1 111.8(3) . . ?
C2 C1 H1 124.1 . . ?
N1 C1 H1 124.1 . . ?
C1 N1 C3 122.1(3) . . ?
C1 N1 P1 113.4(2) . . ?
C3 N1 P1 123.4(2) . . ?
C2 N2 C15 121.5(3) . . ?
C2 N2 P1 113.5(2) . . ?
C15 N2 P1 124.6(2) . . ?
C1 C2 N2 111.0(3) . . ?
C1 C2 H2 124.5 . . ?
N2 C2 H2 124.5 . . ?
C8A C3 C4A 125.0(5) . . ?
C8A C3 N1 122.7(4) . . ?
C8 C3 N1 124.6(3) . . ?
C4A C3 N1 110.9(3) . . ?
C8 C3 C4 118.3(4) . . ?
N1 C3 C4 117.0(3) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C9 114.7(5) . . ?
C3 C4 C9 126.5(5) . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 121.7(5) . . ?
C3 C8 C12 116.6(5) . . ?
C7 C8 C12 121.7(5) . . ?
C11 C9 C10 112.4(6) . . ?
C11 C9 C4 111.7(6) . . ?
C10 C9 C4 110.4(5) . . ?
C11 C9 H9 107.4 . . ?
C10 C9 H9 107.4 . . ?
C4 C9 H9 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 109.0(6) . . ?
C8 C12 C13 109.6(6) . . ?
C14 C12 C13 111.4(6) . . ?
C8 C12 H12 109.0 . . ?
C14 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5A C4A C3 115.0(5) . . ?
C5A C4A C9A 116.6(5) . . ?
C3 C4A C9A 128.4(5) . . ?
C6A C5A C4A 119.9(6) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 122.4(7) . . ?
C5A C6A H6A 118.8 . . ?
C7A C6A H6A 118.8 . . ?
C8A C7A C6A 119.0(6) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C3 C8A C7A 117.7(5) . . ?
C3 C8A C12A 118.8(5) . . ?
C7A C8A C12A 122.8(5) . . ?
C10A C9A C11A 111.3(7) . . ?
C10A C9A C4A 113.3(6) . . ?
C11A C9A C4A 111.0(6) . . ?
C10A C9A H9A 107.0 . . ?
C11A C9A H9A 107.0 . . ?
C4A C9A H9A 107.0 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13A C12A C14A 111.7(6) . . ?
C13A C12A C8A 110.6(6) . . ?
C14A C12A C8A 108.7(6) . . ?
C13A C12A H12A 108.6 . . ?
C14A C12A H12A 108.6 . . ?
C8A C12A H12A 108.6 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C16 C15 C20 123.2(3) . . ?
C16 C15 N2 118.0(3) . . ?
C20 C15 N2 118.9(3) . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 C21 120.5(3) . . ?
C15 C16 C21 122.2(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 117.1(3) . . ?
C19 C20 C24 120.5(3) . . ?
C15 C20 C24 122.3(3) . . ?
C22 C21 C16 114.0(4) . . ?
C23A C21 C16 117.7(8) . . ?
C23A C21 C22A 110.5(9) . . ?
C16 C21 C22A 109.0(7) . . ?
C22 C21 C23 110.9(4) . . ?
C16 C21 C23 111.6(4) . . ?
C22 C21 H21 106.6 . . ?
C16 C21 H21 106.6 . . ?
C23 C21 H21 106.6 . . ?
C23A C21 H21A 106.3 . . ?
C16 C21 H21A 106.3 . . ?
C22A C21 H21A 106.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C26 C24 C20 112.5(3) . . ?
C26 C24 C25 110.8(3) . . ?
C20 C24 C25 110.1(3) . . ?
C26 C24 H24 107.7 . . ?
C20 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.2(4) . . ?
C28 C27 Sn1 120.0(3) . . ?
C32 C27 Sn1 121.7(3) . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 117.6(4) . . ?
C34 C33 Sn1 121.7(3) . . ?
C38 C33 Sn1 120.7(3) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C44 C39 C40 118.2(4) . . ?
C44 C39 Sn1 120.8(3) . . ?
C40 C39 Sn1 121.0(4) . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.1(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.5(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?

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 C1 N1 C3 -168.6(3) . . . . ?
C2 C1 N1 P1 -0.1(4) . . . . ?
N2 P1 N1 C1 -0.9(2) . . . . ?
Fe1 P1 N1 C1 -175.4(2) . . . . ?
Fe1A P1 N1 C1 168.0(2) . . . . ?
N2 P1 N1 C3 167.5(3) . . . . ?
Fe1 P1 N1 C3 -7.1(4) . . . . ?
Fe1A P1 N1 C3 -23.6(3) . . . . ?
N1 P1 N2 C2 1.6(2) . . . . ?
Fe1 P1 N2 C2 176.7(2) . . . . ?
Fe1A P1 N2 C2 -166.0(2) . . . . ?
N1 P1 N2 C15 -171.4(3) . . . . ?
Fe1 P1 N2 C15 3.7(3) . . . . ?
Fe1A P1 N2 C15 21.1(4) . . . . ?
N1 C1 C2 N2 1.3(4) . . . . ?
C15 N2 C2 C1 171.3(3) . . . . ?
P1 N2 C2 C1 -2.0(4) . . . . ?
C1 N1 C3 C8A -116.1(6) . . . . ?
P1 N1 C3 C8A 76.6(6) . . . . ?
C1 N1 C3 C8 82.8(6) . . . . ?
P1 N1 C3 C8 -84.5(6) . . . . ?
C1 N1 C3 C4A 77.2(5) . . . . ?
P1 N1 C3 C4A -90.1(5) . . . . ?
C1 N1 C3 C4 -93.8(5) . . . . ?
P1 N1 C3 C4 98.8(5) . . . . ?
C8A C3 C4 C5 -65.2(12) . . . . ?
C8 C3 C4 C5 6.2(10) . . . . ?
C4A C3 C4 C5 14.2(11) . . . . ?
N1 C3 C4 C5 -176.9(6) . . . . ?
C8A C3 C4 C9 109.3(14) . . . . ?
C8 C3 C4 C9 -179.3(7) . . . . ?
C4A C3 C4 C9 -171.2(7) . . . . ?
N1 C3 C4 C9 -2.4(9) . . . . ?
C3 C4 C5 C6 -1.1(12) . . . . ?
C9 C4 C5 C6 -176.3(8) . . . . ?
C4 C5 C6 C7 -4.0(14) . . . . ?
C5 C6 C7 C8 4.1(14) . . . . ?
C8A C3 C8 C7 14.0(11) . . . . ?
C4A C3 C8 C7 -162(3) . . . . ?
N1 C3 C8 C7 177.0(6) . . . . ?
C4 C3 C8 C7 -6.3(11) . . . . ?
C8A C3 C8 C12 -164.2(6) . . . . ?
C4A C3 C8 C12 20(2) . . . . ?
N1 C3 C8 C12 -1.2(9) . . . . ?
C4 C3 C8 C12 175.5(6) . . . . ?
C6 C7 C8 C3 1.2(13) . . . . ?
C6 C7 C8 C12 179.3(8) . . . . ?
C5 C4 C9 C11 64.5(9) . . . . ?
C3 C4 C9 C11 -110.2(8) . . . . ?
C5 C4 C9 C10 -61.3(9) . . . . ?
C3 C4 C9 C10 124.0(8) . . . . ?
C3 C8 C12 C14 119.6(8) . . . . ?
C7 C8 C12 C14 -58.6(10) . . . . ?
C3 C8 C12 C13 -118.4(8) . . . . ?
C7 C8 C12 C13 63.4(10) . . . . ?
C8A C3 C4A C5A 12.2(11) . . . . ?
C8 C3 C4A C5A 17(2) . . . . ?
N1 C3 C4A C5A 178.5(7) . . . . ?
C4 C3 C4A C5A -12.1(12) . . . . ?
C8A C3 C4A C9A -168.9(7) . . . . ?
C8 C3 C4A C9A -164(3) . . . . ?
N1 C3 C4A C9A -2.6(10) . . . . ?
C4 C3 C4A C9A 166.8(7) . . . . ?
C3 C4A C5A C6A -5.2(13) . . . . ?
C9A C4A C5A C6A 175.8(8) . . . . ?
C4A C5A C6A C7A -1.7(15) . . . . ?
C5A C6A C7A C8A 2.9(15) . . . . ?
C8 C3 C8A C7A -12.7(10) . . . . ?
C4A C3 C8A C7A -11.4(11) . . . . ?
N1 C3 C8A C7A -176.2(6) . . . . ?
C4 C3 C8A C7A 104.3(15) . . . . ?
C8 C3 C8A C12A 177.0(6) . . . . ?
C4A C3 C8A C12A 178.3(6) . . . . ?
N1 C3 C8A C12A 13.5(9) . . . . ?
C4 C3 C8A C12A -66.0(11) . . . . ?
C6A C7A C8A C3 3.4(13) . . . . ?
C6A C7A C8A C12A 173.3(8) . . . . ?
C5A C4A C9A C10A 53.8(11) . . . . ?
C3 C4A C9A C10A -125.1(9) . . . . ?
C5A C4A C9A C11A -72.3(10) . . . . ?
C3 C4A C9A C11A 108.9(10) . . . . ?
C3 C8A C12A C13A 104.7(8) . . . . ?
C7A C8A C12A C13A -65.1(10) . . . . ?
C3 C8A C12A C14A -132.3(8) . . . . ?
C7A C8A C12A C14A 57.9(10) . . . . ?
C2 N2 C15 C16 -86.5(4) . . . . ?
P1 N2 C15 C16 85.9(4) . . . . ?
C2 N2 C15 C20 92.6(4) . . . . ?
P1 N2 C15 C20 -94.9(4) . . . . ?
C20 C15 C16 C17 -5.1(6) . . . . ?
N2 C15 C16 C17 174.0(3) . . . . ?
C20 C15 C16 C21 173.0(4) . . . . ?
N2 C15 C16 C21 -7.8(5) . . . . ?
C15 C16 C17 C18 1.8(6) . . . . ?
C21 C16 C17 C18 -176.4(4) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C17 C18 C19 C20 -2.6(7) . . . . ?
C18 C19 C20 C15 -0.5(6) . . . . ?
C18 C19 C20 C24 175.4(4) . . . . ?
C16 C15 C20 C19 4.5(6) . . . . ?
N2 C15 C20 C19 -174.6(3) . . . . ?
C16 C15 C20 C24 -171.4(3) . . . . ?
N2 C15 C20 C24 9.5(5) . . . . ?
C17 C16 C21 C22 -93.2(5) . . . . ?
C15 C16 C21 C22 88.7(5) . . . . ?
C17 C16 C21 C23A 72.9(12) . . . . ?
C15 C16 C21 C23A -105.3(12) . . . . ?
C17 C16 C21 C22A -53.9(10) . . . . ?
C15 C16 C21 C22A 128.0(9) . . . . ?
C17 C16 C21 C23 33.4(6) . . . . ?
C15 C16 C21 C23 -144.7(4) . . . . ?
C19 C20 C24 C26 60.2(5) . . . . ?
C15 C20 C24 C26 -124.0(4) . . . . ?
C19 C20 C24 C25 -63.9(5) . . . . ?
C15 C20 C24 C25 111.8(4) . . . . ?
C32 C27 C28 C29 1.4(6) . . . . ?
Sn1 C27 C28 C29 -176.4(3) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C31 C32 C27 0.6(6) . . . . ?
C28 C27 C32 C31 -1.7(6) . . . . ?
Sn1 C27 C32 C31 176.1(3) . . . . ?
C38 C33 C34 C35 0.1(6) . . . . ?
Sn1 C33 C34 C35 -178.1(3) . . . . ?
C33 C34 C35 C36 -1.4(7) . . . . ?
C34 C35 C36 C37 1.5(7) . . . . ?
C35 C36 C37 C38 -0.4(7) . . . . ?
C36 C37 C38 C33 -0.9(6) . . . . ?
C34 C33 C38 C37 1.0(6) . . . . ?
Sn1 C33 C38 C37 179.2(3) . . . . ?
C44 C39 C40 C41 0.8(7) . . . . ?
Sn1 C39 C40 C41 179.3(4) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C40 C41 C42 C43 1.0(9) . . . . ?
C41 C42 C43 C44 -1.0(8) . . . . ?
C40 C39 C44 C43 -0.7(7) . . . . ?
Sn1 C39 C44 C43 -179.3(3) . . . . ?
C42 C43 C44 C39 0.8(7) . . . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.075

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT201_4                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: Fe(CO)3, one diisopropylpheny substituent and one iPr-group
of the other diisopropylpheny substituent are disordered. 
Disordered C and O atoms refined isotropically.
for more information see: refine_special_details
;
_vrf_PLAT019_4                   
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.973 Report
RESPONSE: property of SHELXL-2014: theta_full = 67.7 deg., but
theta_max = 66.3 deg., data collected until theta = 66.3 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
