# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_twm162ff
_database_code_depnum_ccdc_archive 'CCDC 1418842'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[Et4N][Fe4N(CO)11PPh2EtOH]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H15 Fe4 N O12 P, C8 H20 N'
_chemical_formula_sum            'C33 H35 Fe4 N2 O12 P'
_chemical_formula_weight         906.00

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.495(3)
_cell_length_b                   10.4499(15)
_cell_length_c                   20.683(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.149(2)
_cell_angle_gamma                90
_cell_volume                     3702.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.89

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.183
_exptl_absorpt_coefficient_mu    1.642
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_T_max  0.7212
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38711
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8506
_reflns_number_gt                7449
_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       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+1.8068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8506
_refine_ls_number_parameters     511
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Fe1 Fe 0.22865(2) 0.78005(2) 0.33062(2) 0.01601(5) Uani 1 1 d . . . . .
Fe2 Fe 0.31742(2) 0.64627(2) 0.44103(2) 0.01840(6) Uani 1 1 d . . . . .
Fe3 Fe 0.33837(2) 0.88168(2) 0.43680(2) 0.01772(6) Uani 1 1 d . . . . .
Fe4 Fe 0.26376(2) 0.79564(2) 0.51188(2) 0.02032(6) Uani 1 1 d . . . . .
P5 P 0.11479(2) 0.68212(4) 0.29355(2) 0.01711(8) Uani 1 1 d . . . . .
N1 N 0.24542(7) 0.78629(12) 0.42070(7) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.19134(9) 0.92802(15) 0.29152(8) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.16862(7) 1.02602(11) 0.26627(7) 0.0286(3) Uani 1 1 d . . . . .
C2 C 0.25854(9) 0.73134(16) 0.26110(9) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.27800(8) 0.70099(14) 0.21678(7) 0.0350(3) Uani 1 1 d . . . . .
C3 C 0.40456(10) 0.61620(16) 0.51530(9) 0.0275(4) Uani 1 1 d . . . . .
O3 O 0.46094(8) 0.59268(14) 0.56186(8) 0.0444(4) Uani 1 1 d . . . . .
C4 C 0.26609(10) 0.50652(16) 0.45122(9) 0.0257(3) Uani 1 1 d . . . . .
O4 O 0.23725(8) 0.41641(12) 0.46288(7) 0.0352(3) Uani 1 1 d . . . . .
C5 C 0.35784(10) 0.59354(16) 0.38017(9) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.38932(8) 0.55594(14) 0.34524(7) 0.0394(3) Uani 1 1 d . . . . .
C6 C 0.42467(10) 0.89570(16) 0.51351(9) 0.0270(4) Uani 1 1 d . . . . .
O6 O 0.48071(8) 0.90779(14) 0.56261(7) 0.0406(3) Uani 1 1 d . . . . .
C7 C 0.30717(9) 1.04603(16) 0.43285(9) 0.0238(3) Uani 1 1 d . . . . .
O7 O 0.28834(8) 1.15056(12) 0.43155(7) 0.0331(3) Uani 1 1 d . . . . .
C8 C 0.38163(9) 0.88160(15) 0.37304(9) 0.0229(3) Uani 1 1 d . . . . .
O8 O 0.41303(7) 0.88447(12) 0.33426(7) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.34032(10) 0.77251(18) 0.59648(9) 0.0280(4) Uani 1 1 d . . . . .
O9 O 0.39047(8) 0.75250(15) 0.64869(7) 0.0395(3) Uani 1 1 d . . . . .
C10 C 0.19289(10) 0.69215(19) 0.52370(9) 0.0284(4) Uani 1 1 d . . . . .
O10 O 0.14712(8) 0.62511(15) 0.53020(8) 0.0393(3) Uani 1 1 d . . . . .
C11 C 0.22320(10) 0.94252(19) 0.52731(9) 0.0293(4) Uani 1 1 d . . . . .
O11 O 0.19625(8) 1.03627(14) 0.53692(7) 0.0414(3) Uani 1 1 d . . . . .
C12 C 0.11488(10) 0.50614(15) 0.28936(9) 0.0240(3) Uani 1 1 d . . . . .
H12A H 0.1354 0.4706 0.3373 0.038(6) Uiso 1 1 calc R . . . .
H12B H 0.0608 0.4749 0.2654 0.027(5) Uiso 1 1 calc R . . . .
O12 O 0.16746(8) 0.32387(13) 0.24524(8) 0.0375(3) Uani 1 1 d D . . . .
H12 H 0.1236(13) 0.295(4) 0.2168(18) 0.132(16) Uiso 1 1 d D . . . .
C13 C 0.16608(11) 0.45938(16) 0.24947(11) 0.0318(4) Uani 1 1 d . . . . .
H13A H 0.1455 0.4956 0.2017 0.023(5) Uiso 1 1 calc R . . . .
H13B H 0.2200 0.4913 0.2735 0.041(6) Uiso 1 1 calc R . . . .
C14 C 0.04413(9) 0.72115(14) 0.20570(8) 0.0189(3) Uani 1 1 d . . . . .
C15 C -0.03479(9) 0.69231(15) 0.18858(8) 0.0212(3) Uani 1 1 d . . . . .
H15 H -0.0508 0.6527 0.2223 0.016(4) Uiso 1 1 calc R . . . .
C16 C -0.09009(10) 0.72072(16) 0.12291(9) 0.0245(3) Uani 1 1 d . . . . .
H16 H -0.1435 0.7009 0.1120 0.026(5) Uiso 1 1 calc R . . . .
C17 C -0.06679(10) 0.77818(17) 0.07343(9) 0.0256(3) Uani 1 1 d . . . . .
H17 H -0.1045 0.7988 0.0287 0.026(5) Uiso 1 1 calc R . . . .
C18 C 0.01143(10) 0.80563(18) 0.08918(9) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.0272 0.8435 0.0549 0.030(5) Uiso 1 1 calc R . . . .
C19 C 0.06676(10) 0.77793(16) 0.15500(9) 0.0237(3) Uani 1 1 d . . . . .
H19 H 0.1201 0.7977 0.1656 0.037(6) Uiso 1 1 calc R . . . .
C20 C 0.05762(9) 0.72120(16) 0.34654(8) 0.0203(3) Uani 1 1 d . . . . .
C21 C 0.05742(9) 0.84906(16) 0.36706(9) 0.0230(3) Uani 1 1 d . . . . .
H21 H 0.0899 0.9098 0.3569 0.027(5) Uiso 1 1 calc R . . . .
C22 C 0.01011(10) 0.88794(18) 0.40217(9) 0.0283(4) Uani 1 1 d . . . . .
H22 H 0.0100 0.9750 0.4154 0.028(5) Uiso 1 1 calc R . . . .
C23 C -0.03687(10) 0.7994(2) 0.41785(9) 0.0325(4) Uani 1 1 d . . . . .
H23 H -0.0697 0.8259 0.4413 0.035(6) Uiso 1 1 calc R . . . .
C24 C -0.03564(10) 0.6720(2) 0.39920(9) 0.0323(4) Uani 1 1 d . . . . .
H24 H -0.0670 0.6112 0.4108 0.037(6) Uiso 1 1 calc R . . . .
C25 C 0.01139(10) 0.63234(18) 0.36351(9) 0.0263(3) Uani 1 1 d . . . . .
H25 H 0.0118 0.5450 0.3509 0.020(5) Uiso 1 1 calc R . . . .
N31 N 0.37101(8) 0.24272(13) 0.19497(7) 0.0223(3) Uani 1 1 d . . . . .
C31 C 0.40564(10) 0.19206(17) 0.26976(9) 0.0279(4) Uani 1 1 d . . . . .
H31A H 0.4106 0.0979 0.2680 0.030(5) Uiso 1 1 calc R . . . .
H31B H 0.4589 0.2275 0.2927 0.033(5) Uiso 1 1 calc R . . . .
C32 C 0.35929(11) 0.22328(19) 0.31445(10) 0.0333(4) Uani 1 1 d . . . . .
H32A H 0.3566 0.3163 0.3190 0.049(7) Uiso 1 1 calc R . . . .
H32B H 0.3849 0.1851 0.3608 0.052(7) Uiso 1 1 calc R . . . .
H32C H 0.3064 0.1887 0.2924 0.062(8) Uiso 1 1 calc R . . . .
C33 C 0.42603(11) 0.19874(17) 0.15994(10) 0.0288(4) Uani 1 1 d . . . . .
H33A H 0.4794 0.2282 0.1886 0.026(5) Uiso 1 1 calc R . . . .
H33B H 0.4268 0.1040 0.1598 0.033(5) Uiso 1 1 calc R . . . .
C34 C 0.40591(13) 0.2451(2) 0.08594(10) 0.0382(4) Uani 1 1 d . . . . .
H34A H 0.3527 0.2184 0.0570 0.066(8) Uiso 1 1 calc R . . . .
H34B H 0.4426 0.2082 0.0671 0.058(8) Uiso 1 1 calc R . . . .
H34C H 0.4094 0.3387 0.0857 0.044(6) Uiso 1 1 calc R . . . .
C35 C 0.36520(10) 0.38760(16) 0.19481(10) 0.0275(4) Uani 1 1 d . . . . .
H35A H 0.3400 0.4171 0.1459 0.039(6) Uiso 1 1 calc R . . . .
H35B H 0.3308 0.4124 0.2196 0.028(5) Uiso 1 1 calc R . . . .
C36 C 0.44217(11) 0.45633(18) 0.22817(11) 0.0340(4) Uani 1 1 d . . . . .
H36A H 0.4681 0.4272 0.2765 0.048(7) Uiso 1 1 calc R . . . .
H36B H 0.4329 0.5487 0.2277 0.045(6) Uiso 1 1 calc R . . . .
H36C H 0.4754 0.4377 0.2020 0.050(7) Uiso 1 1 calc R . . . .
C37 C 0.28872(10) 0.19274(18) 0.15757(10) 0.0325(4) Uani 1 1 d . . . . .
H37A H 0.2684 0.2268 0.1093 0.032(5) Uiso 1 1 calc R . . . .
H37B H 0.2553 0.2269 0.1813 0.032(5) Uiso 1 1 calc R . . . .
C38 C 0.28090(13) 0.04796(19) 0.15408(12) 0.0434(5) Uani 1 1 d . . . . .
H38A H 0.3104 0.0131 0.1275 0.044(6) Uiso 1 1 calc R . . . .
H38B H 0.2257 0.0247 0.1311 0.075(9) Uiso 1 1 calc R . . . .
H38C H 0.3015 0.0127 0.2015 0.064(8) 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 C1 1.7608(17) . ?
Fe1 N1 1.7710(13) . ?
Fe1 C2 1.7975(17) . ?
Fe1 P5 2.2028(5) . ?
Fe1 Fe3 2.5902(4) . ?
Fe1 Fe2 2.6530(4) . ?
Fe2 C5 1.7767(18) . ?
Fe2 C3 1.7858(18) . ?
Fe2 C4 1.7971(17) . ?
Fe2 N1 1.9154(13) . ?
Fe2 Fe3 2.4970(5) . ?
Fe2 Fe4 2.5819(4) . ?
Fe3 C8 1.7820(17) . ?
Fe3 C6 1.7823(18) . ?
Fe3 C7 1.8038(17) . ?
Fe3 N1 1.9048(13) . ?
Fe3 Fe4 2.5962(4) . ?
Fe4 C10 1.7859(19) . ?
Fe4 N1 1.7886(13) . ?
Fe4 C11 1.7891(19) . ?
Fe4 C9 1.8048(18) . ?
P5 C20 1.8331(16) . ?
P5 C14 1.8398(16) . ?
P5 C12 1.8410(17) . ?
C1 O1 1.154(2) . ?
C2 O2 1.149(2) . ?
C3 O3 1.148(2) . ?
C4 O4 1.152(2) . ?
C5 O5 1.154(2) . ?
C6 O6 1.152(2) . ?
C7 O7 1.144(2) . ?
C8 O8 1.154(2) . ?
C9 O9 1.147(2) . ?
C10 O10 1.145(2) . ?
C11 O11 1.150(2) . ?
C12 C13 1.551(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O12 C13 1.420(2) . ?
O12 H12 0.857(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.399(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.394(2) . ?
C20 C21 1.402(2) . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C37 1.517(2) . ?
N31 C35 1.518(2) . ?
N31 C33 1.526(2) . ?
N31 C31 1.529(2) . ?
C31 C32 1.514(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.512(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.509(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.519(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C1 Fe1 N1 109.50(7) . . ?
C1 Fe1 C2 93.83(7) . . ?
N1 Fe1 C2 150.14(7) . . ?
C1 Fe1 P5 95.19(5) . . ?
N1 Fe1 P5 98.54(4) . . ?
C2 Fe1 P5 97.59(5) . . ?
C1 Fe1 Fe3 94.33(5) . . ?
N1 Fe1 Fe3 47.34(4) . . ?
C2 Fe1 Fe3 114.55(5) . . ?
P5 Fe1 Fe3 145.708(15) . . ?
C1 Fe1 Fe2 150.03(5) . . ?
N1 Fe1 Fe2 46.18(4) . . ?
C2 Fe1 Fe2 105.20(5) . . ?
P5 Fe1 Fe2 104.771(16) . . ?
Fe3 Fe1 Fe2 56.866(12) . . ?
C5 Fe2 C3 94.05(8) . . ?
C5 Fe2 C4 102.31(8) . . ?
C3 Fe2 C4 95.83(8) . . ?
C5 Fe2 N1 121.65(7) . . ?
C3 Fe2 N1 130.58(7) . . ?
C4 Fe2 N1 106.99(7) . . ?
C5 Fe2 Fe3 99.70(6) . . ?
C3 Fe2 Fe3 95.84(6) . . ?
C4 Fe2 Fe3 154.23(6) . . ?
N1 Fe2 Fe3 49.00(4) . . ?
C5 Fe2 Fe4 160.76(6) . . ?
C3 Fe2 Fe4 91.92(6) . . ?
C4 Fe2 Fe4 95.25(6) . . ?
N1 Fe2 Fe4 43.82(4) . . ?
Fe3 Fe2 Fe4 61.456(11) . . ?
C5 Fe2 Fe1 80.95(6) . . ?
C3 Fe2 Fe1 153.91(6) . . ?
C4 Fe2 Fe1 110.26(5) . . ?
N1 Fe2 Fe1 41.85(4) . . ?
Fe3 Fe2 Fe1 60.301(10) . . ?
Fe4 Fe2 Fe1 85.666(14) . . ?
C8 Fe3 C6 99.07(8) . . ?
C8 Fe3 C7 101.08(7) . . ?
C6 Fe3 C7 97.23(8) . . ?
C8 Fe3 N1 119.86(7) . . ?
C6 Fe3 N1 130.16(7) . . ?
C7 Fe3 N1 103.77(6) . . ?
C8 Fe3 Fe2 98.30(5) . . ?
C6 Fe3 Fe2 98.54(6) . . ?
C7 Fe3 Fe2 152.67(5) . . ?
N1 Fe3 Fe2 49.37(4) . . ?
C8 Fe3 Fe1 78.41(5) . . ?
C6 Fe3 Fe1 160.20(6) . . ?
C7 Fe3 Fe1 102.53(5) . . ?
N1 Fe3 Fe1 43.13(4) . . ?
Fe2 Fe3 Fe1 62.833(9) . . ?
C8 Fe3 Fe4 158.56(5) . . ?
C6 Fe3 Fe4 89.74(6) . . ?
C7 Fe3 Fe4 97.10(5) . . ?
N1 Fe3 Fe4 43.54(4) . . ?
Fe2 Fe3 Fe4 60.881(9) . . ?
Fe1 Fe3 Fe4 86.673(14) . . ?
C10 Fe4 N1 104.72(7) . . ?
C10 Fe4 C11 96.68(8) . . ?
N1 Fe4 C11 108.02(7) . . ?
C10 Fe4 C9 97.71(8) . . ?
N1 Fe4 C9 141.49(7) . . ?
C11 Fe4 C9 99.82(8) . . ?
C10 Fe4 Fe2 99.83(6) . . ?
N1 Fe4 Fe2 47.86(4) . . ?
C11 Fe4 Fe2 153.72(6) . . ?
C9 Fe4 Fe2 98.07(6) . . ?
C10 Fe4 Fe3 151.01(6) . . ?
N1 Fe4 Fe3 47.19(4) . . ?
C11 Fe4 Fe3 99.36(6) . . ?
C9 Fe4 Fe3 103.10(6) . . ?
Fe2 Fe4 Fe3 57.663(12) . . ?
C20 P5 C14 100.72(7) . . ?
C20 P5 C12 105.17(8) . . ?
C14 P5 C12 100.83(7) . . ?
C20 P5 Fe1 112.31(5) . . ?
C14 P5 Fe1 118.07(5) . . ?
C12 P5 Fe1 117.56(6) . . ?
Fe1 N1 Fe4 178.71(8) . . ?
Fe1 N1 Fe3 89.53(6) . . ?
Fe4 N1 Fe3 89.27(6) . . ?
Fe1 N1 Fe2 91.97(6) . . ?
Fe4 N1 Fe2 88.31(6) . . ?
Fe3 N1 Fe2 81.63(5) . . ?
O1 C1 Fe1 178.43(14) . . ?
O2 C2 Fe1 179.49(16) . . ?
O3 C3 Fe2 177.41(16) . . ?
O4 C4 Fe2 174.80(16) . . ?
O5 C5 Fe2 174.40(16) . . ?
O6 C6 Fe3 178.30(16) . . ?
O7 C7 Fe3 178.76(17) . . ?
O8 C8 Fe3 176.45(15) . . ?
O9 C9 Fe4 176.28(17) . . ?
O10 C10 Fe4 178.89(17) . . ?
O11 C11 Fe4 179.17(18) . . ?
C13 C12 P5 110.57(11) . . ?
C13 C12 H12A 109.5 . . ?
P5 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
P5 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 O12 H12 111(3) . . ?
O12 C13 C12 112.08(15) . . ?
O12 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
O12 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 118.68(14) . . ?
C15 C14 P5 119.15(12) . . ?
C19 C14 P5 122.17(12) . . ?
C16 C15 C14 120.97(15) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.63(15) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.16(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.27(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.29(15) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C25 C20 C21 119.12(15) . . ?
C25 C20 P5 123.30(13) . . ?
C21 C20 P5 117.47(12) . . ?
C22 C21 C20 120.66(16) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.95(17) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.76(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.62(17) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.85(17) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C37 N31 C35 106.61(13) . . ?
C37 N31 C33 112.01(14) . . ?
C35 N31 C33 111.03(13) . . ?
C37 N31 C31 110.73(13) . . ?
C35 N31 C31 110.49(13) . . ?
C33 N31 C31 106.04(13) . . ?
C32 C31 N31 115.18(14) . . ?
C32 C31 H31A 108.5 . . ?
N31 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
N31 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N31 115.50(15) . . ?
C34 C33 H33A 108.4 . . ?
N31 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
N31 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N31 114.83(15) . . ?
C36 C35 H35A 108.6 . . ?
N31 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N31 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N31 C37 C38 115.25(16) . . ?
N31 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
N31 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C1 Fe1 N1 Fe3 -77.44(7) . . . . ?
C2 Fe1 N1 Fe3 61.93(14) . . . . ?
P5 Fe1 N1 Fe3 -176.08(3) . . . . ?
Fe2 Fe1 N1 Fe3 81.61(5) . . . . ?
C1 Fe1 N1 Fe2 -159.05(6) . . . . ?
C2 Fe1 N1 Fe2 -19.68(15) . . . . ?
P5 Fe1 N1 Fe2 102.31(4) . . . . ?
Fe3 Fe1 N1 Fe2 -81.61(5) . . . . ?
C10 Fe4 N1 Fe3 -171.66(7) . . . . ?
C11 Fe4 N1 Fe3 86.10(7) . . . . ?
C9 Fe4 N1 Fe3 -48.08(13) . . . . ?
Fe2 Fe4 N1 Fe3 -81.65(5) . . . . ?
C10 Fe4 N1 Fe2 -90.01(7) . . . . ?
C11 Fe4 N1 Fe2 167.75(7) . . . . ?
C9 Fe4 N1 Fe2 33.57(13) . . . . ?
Fe3 Fe4 N1 Fe2 81.65(5) . . . . ?
C20 P5 C12 C13 -176.46(12) . . . . ?
C14 P5 C12 C13 79.18(13) . . . . ?
Fe1 P5 C12 C13 -50.64(13) . . . . ?
P5 C12 C13 O12 -179.98(12) . . . . ?
C20 P5 C14 C15 -38.31(14) . . . . ?
C12 P5 C14 C15 69.59(14) . . . . ?
Fe1 P5 C14 C15 -160.92(10) . . . . ?
C20 P5 C14 C19 142.24(13) . . . . ?
C12 P5 C14 C19 -109.86(14) . . . . ?
Fe1 P5 C14 C19 19.63(15) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
P5 C14 C15 C16 179.72(12) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C14 0.6(3) . . . . ?
C15 C14 C19 C18 0.4(2) . . . . ?
P5 C14 C19 C18 179.88(13) . . . . ?
C14 P5 C20 C25 91.35(15) . . . . ?
C12 P5 C20 C25 -13.10(16) . . . . ?
Fe1 P5 C20 C25 -142.10(13) . . . . ?
C14 P5 C20 C21 -84.72(13) . . . . ?
C12 P5 C20 C21 170.83(12) . . . . ?
Fe1 P5 C20 C21 41.82(14) . . . . ?
C25 C20 C21 C22 -1.8(2) . . . . ?
P5 C20 C21 C22 174.44(13) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C21 C20 C25 C24 1.4(2) . . . . ?
P5 C20 C25 C24 -174.62(13) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C37 N31 C31 C32 -57.46(19) . . . . ?
C35 N31 C31 C32 60.42(19) . . . . ?
C33 N31 C31 C32 -179.18(15) . . . . ?
C37 N31 C33 C34 62.68(19) . . . . ?
C35 N31 C33 C34 -56.4(2) . . . . ?
C31 N31 C33 C34 -176.42(15) . . . . ?
C37 N31 C35 C36 -178.29(15) . . . . ?
C33 N31 C35 C36 -56.0(2) . . . . ?
C31 N31 C35 C36 61.32(19) . . . . ?
C35 N31 C37 C38 -177.94(17) . . . . ?
C33 N31 C37 C38 60.4(2) . . . . ?
C31 N31 C37 C38 -57.7(2) . . . . ?

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
C12 H12A O4 0.99 2.63 3.572(2) 158. .
C15 H15 O1 0.95 2.63 3.429(2) 142. 2_545
C31 H31A O8 0.99 2.61 3.463(2) 145. 1_545
C31 H31B O9 0.99 2.59 3.550(2) 162. 3_666
C32 H32A O5 0.98 2.58 3.540(3) 165. .
C32 H32B O6 0.98 2.58 3.380(2) 139. 3_666
C36 H36B O9 0.98 2.58 3.419(3) 144. 4_575
C36 H36C O8 0.98 2.51 3.466(2) 165. 2_645
C37 H37B O12 0.99 2.65 3.642(3) 179. .
C38 H38B O10 0.98 2.57 3.343(2) 135. 4_565

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_MK1FMI
_database_code_depnum_ccdc_archive 'CCDC 1418843'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            '[Et4N][Fe4N(CO)11PPh3]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H15 Fe4 N O11 P, C8 H20 N, C4 H8 O'
_chemical_formula_sum            'C41 H43 Fe4 N2 O12 P'
_chemical_formula_weight         1010.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.630(2)
_cell_length_b                   10.6233(8)
_cell_length_c                   31.622(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.408(1)
_cell_angle_gamma                90
_cell_volume                     8571.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.87

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             4144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.292
_exptl_absorpt_coefficient_mu    1.428
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37485
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         27.883
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10203
_reflns_number_gt                9215
_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       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+6.6058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10203
_refine_ls_number_parameters     595
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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
Fe1 Fe 0.35270(2) 0.34224(2) 0.35496(2) 0.01046(4) Uani 1 1 d . . . . .
Fe2 Fe 0.32501(2) 0.48002(2) 0.41748(2) 0.01235(5) Uani 1 1 d . . . . .
Fe3 Fe 0.42099(2) 0.45831(2) 0.41020(2) 0.01205(5) Uani 1 1 d . . . . .
Fe4 Fe 0.37981(2) 0.32456(2) 0.46692(2) 0.01277(5) Uani 1 1 d . . . . .
P1 P 0.39274(2) 0.17027(3) 0.33457(2) 0.01029(7) Uani 1 1 d . . . . .
C1 C 0.35402(5) 0.43101(13) 0.30668(4) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.36802(4) 0.33447(10) 0.41060(3) 0.0117(2) Uani 1 1 d . . . . .
O1 O 0.35494(4) 0.49007(10) 0.27616(3) 0.0237(2) Uani 1 1 d . . . . .
C2 C 0.28952(5) 0.27753(13) 0.34539(4) 0.0157(3) Uani 1 1 d . . . . .
O2 O 0.24785(4) 0.23576(10) 0.34073(4) 0.0245(2) Uani 1 1 d . . . . .
C3 C 0.30597(5) 0.58086(14) 0.37395(5) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.29210(4) 0.65215(11) 0.34762(4) 0.0285(3) Uani 1 1 d . . . . .
C4 C 0.26191(5) 0.42407(13) 0.42941(5) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.22129(4) 0.39597(11) 0.43855(4) 0.0361(3) Uani 1 1 d . . . . .
C5 C 0.33113(5) 0.59550(13) 0.45850(5) 0.0189(3) Uani 1 1 d . . . . .
O5 O 0.33259(5) 0.67220(10) 0.48439(4) 0.0288(3) Uani 1 1 d . . . . .
C6 C 0.48093(5) 0.37546(13) 0.40494(4) 0.0162(3) Uani 1 1 d . . . . .
O6 O 0.52062(4) 0.32674(10) 0.40265(4) 0.0241(2) Uani 1 1 d . . . . .
C7 C 0.44660(5) 0.54892(13) 0.45521(5) 0.0180(3) Uani 1 1 d . . . . .
O7 O 0.46460(4) 0.60914(10) 0.48309(4) 0.0252(2) Uani 1 1 d . . . . .
C8 C 0.42182(5) 0.57789(14) 0.37043(5) 0.0181(3) Uani 1 1 d . . . . .
O8 O 0.42275(4) 0.65819(10) 0.34593(4) 0.0254(2) Uani 1 1 d . . . . .
C9 C 0.33077(5) 0.21333(14) 0.47790(4) 0.0180(3) Uani 1 1 d . . . . .
O9 O 0.30001(4) 0.13699(11) 0.48215(4) 0.0278(2) Uani 1 1 d . . . . .
C10 C 0.38773(6) 0.41008(14) 0.51692(5) 0.0210(3) Uani 1 1 d . . . . .
O10 O 0.39357(5) 0.46420(12) 0.54821(4) 0.0327(3) Uani 1 1 d . . . . .
C11 C 0.43491(5) 0.22280(13) 0.47917(4) 0.0157(3) Uani 1 1 d . . . . .
O11 O 0.46975(4) 0.15769(10) 0.48729(3) 0.0220(2) Uani 1 1 d . . . . .
C12 C 0.35354(5) 0.06552(13) 0.29745(4) 0.0130(2) Uani 1 1 d . . . . .
C13 C 0.31833(5) 0.11677(13) 0.26555(4) 0.0162(3) Uani 1 1 d . . . . .
H13 H 0.3146 0.2055 0.2632 0.017(4) Uiso 1 1 calc R . . . .
C14 C 0.28869(5) 0.03874(15) 0.23728(4) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.2649 0.0745 0.2157 0.030(5) Uiso 1 1 calc R . . . .
C15 C 0.29367(5) -0.09117(15) 0.24042(5) 0.0211(3) Uani 1 1 d . . . . .
H15 H 0.2732 -0.1441 0.2211 0.027(5) Uiso 1 1 calc R . . . .
C16 C 0.32845(5) -0.14338(14) 0.27173(5) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.3320 -0.2322 0.2738 0.024(4) Uiso 1 1 calc R . . . .
C17 C 0.35823(5) -0.06565(13) 0.30024(4) 0.0156(3) Uani 1 1 d . . . . .
H17 H 0.3819 -0.1021 0.3217 0.020(4) Uiso 1 1 calc R . . . .
C18 C 0.40806(5) 0.06224(12) 0.37879(4) 0.0130(2) Uani 1 1 d . . . . .
C19 C 0.36580(5) 0.02113(13) 0.40006(5) 0.0178(3) Uani 1 1 d . . . . .
H19 H 0.3318 0.0545 0.3925 0.018(4) Uiso 1 1 calc R . . . .
C20 C 0.37305(6) -0.06807(14) 0.43213(5) 0.0215(3) Uani 1 1 d . . . . .
H20 H 0.3440 -0.0968 0.4460 0.031(5) Uiso 1 1 calc R . . . .
C21 C 0.42273(6) -0.11513(13) 0.44390(4) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.4277 -0.1766 0.4657 0.032(5) Uiso 1 1 calc R . . . .
C22 C 0.46495(6) -0.07274(14) 0.42391(4) 0.0214(3) Uani 1 1 d . . . . .
H22 H 0.4991 -0.1039 0.4325 0.025(4) Uiso 1 1 calc R . . . .
C23 C 0.45793(5) 0.01570(13) 0.39118(4) 0.0164(3) Uani 1 1 d . . . . .
H23 H 0.4871 0.0441 0.3774 0.025(5) Uiso 1 1 calc R . . . .
C24 C 0.45402(5) 0.18365(12) 0.30891(4) 0.0126(2) Uani 1 1 d . . . . .
C25 C 0.47795(5) 0.07706(13) 0.29314(4) 0.0161(3) Uani 1 1 d . . . . .
H25 H 0.4625 -0.0035 0.2958 0.015(4) Uiso 1 1 calc R . . . .
C26 C 0.52412(5) 0.08837(14) 0.27358(5) 0.0189(3) Uani 1 1 d . . . . .
H26 H 0.5403 0.0155 0.2633 0.021(4) Uiso 1 1 calc R . . . .
C27 C 0.54658(5) 0.20598(14) 0.26902(5) 0.0194(3) Uani 1 1 d . . . . .
H27 H 0.5778 0.2137 0.2552 0.024(4) Uiso 1 1 calc R . . . .
C28 C 0.52344(5) 0.31196(14) 0.28467(5) 0.0185(3) Uani 1 1 d . . . . .
H28 H 0.5390 0.3923 0.2819 0.021(4) Uiso 1 1 calc R . . . .
C29 C 0.47721(5) 0.30105(13) 0.30458(4) 0.0151(3) Uani 1 1 d . . . . .
H29 H 0.4615 0.3741 0.3152 0.015(4) Uiso 1 1 calc R . . . .
N30 N 0.66060(4) 0.11225(11) 0.39135(3) 0.0140(2) Uani 1 1 d . . . . .
C30 C 0.60382(5) 0.10087(13) 0.40136(4) 0.0161(3) Uani 1 1 d . . . . .
H30A H 0.5827 0.1640 0.3843 0.019(4) Uiso 1 1 calc R . . . .
H30B H 0.5907 0.0166 0.3923 0.018(4) Uiso 1 1 calc R . . . .
C31 C 0.59496(6) 0.11892(16) 0.44768(5) 0.0238(3) Uani 1 1 d . . . . .
H31A H 0.6155 0.0566 0.4650 0.037(5) Uiso 1 1 calc R . . . .
H31B H 0.5577 0.1080 0.4513 0.024(4) Uiso 1 1 calc R . . . .
H31C H 0.6060 0.2038 0.4567 0.031(5) Uiso 1 1 calc R . . . .
C32 C 0.68223(6) 0.24294(14) 0.40170(5) 0.0206(3) Uani 1 1 d . . . . .
H32A H 0.6793 0.2598 0.4322 0.024(4) Uiso 1 1 calc R . . . .
H32B H 0.7200 0.2434 0.3973 0.026(5) Uiso 1 1 calc R . . . .
C33 C 0.65574(6) 0.34927(14) 0.37599(5) 0.0271(3) Uani 1 1 d . . . . .
H33A H 0.6621 0.3397 0.3461 0.038(5) Uiso 1 1 calc R . . . .
H33B H 0.6700 0.4300 0.3867 0.044(6) Uiso 1 1 calc R . . . .
H33C H 0.6179 0.3469 0.3785 0.038(5) Uiso 1 1 calc R . . . .
C34 C 0.66005(5) 0.08338(13) 0.34406(4) 0.0167(3) Uani 1 1 d . . . . .
H34A H 0.6440 -0.0005 0.3386 0.018(4) Uiso 1 1 calc R . . . .
H34B H 0.6373 0.1459 0.3281 0.019(4) Uiso 1 1 calc R . . . .
C35 C 0.71305(6) 0.08427(14) 0.32659(5) 0.0227(3) Uani 1 1 d . . . . .
H35A H 0.7303 0.1653 0.3330 0.040(6) Uiso 1 1 calc R . . . .
H35B H 0.7084 0.0719 0.2958 0.039(5) Uiso 1 1 calc R . . . .
H35C H 0.7347 0.0162 0.3397 0.035(5) Uiso 1 1 calc R . . . .
C36 C 0.69517(5) 0.02034(14) 0.41777(5) 0.0214(3) Uani 1 1 d . . . . .
H36A H 0.7312 0.0260 0.4090 0.029(5) Uiso 1 1 calc R . . . .
H36B H 0.6967 0.0465 0.4479 0.021(4) Uiso 1 1 calc R . . . .
C37 C 0.67769(7) -0.11542(15) 0.41458(5) 0.0282(3) Uani 1 1 d . . . . .
H37A H 0.6442 -0.1245 0.4268 0.032(5) Uiso 1 1 calc R . . . .
H37B H 0.7041 -0.1689 0.4302 0.038(5) Uiso 1 1 calc R . . . .
H37C H 0.6735 -0.1409 0.3847 0.040(6) Uiso 1 1 calc R . . . .
O38 O 0.57912(4) 0.83558(10) 0.33416(4) 0.0297(3) Uani 1 1 d D . . . .
C38 C 0.60567(6) 0.76035(15) 0.30530(5) 0.0259(3) Uani 1 1 d . . . . .
H38A H 0.6419 0.7911 0.3037 0.035(5) Uiso 1 1 calc R . . . .
H38B H 0.5869 0.7629 0.2765 0.046(6) Uiso 1 1 calc R . . . .
C39 C 0.60599(6) 0.62832(15) 0.32306(6) 0.0286(3) Uani 1 1 d . . . . .
H39A H 0.6356 0.6157 0.3451 0.044(6) Uiso 1 1 calc R . . . .
H39B H 0.6079 0.5646 0.3004 0.037(5) Uiso 1 1 calc R . . . .
C40 C 0.55363(7) 0.62273(15) 0.34196(6) 0.0301(4) Uani 1 1 d D . . . .
H40A H 0.5246 0.6040 0.3199 0.036 Uiso 0.83 1 calc R U P A 1
H40B H 0.5540 0.5586 0.3647 0.036 Uiso 0.83 1 calc R U P A 1
H40C H 0.5580 0.5913 0.3716 0.036 Uiso 0.17 1 calc R U P B 2
H40D H 0.5286 0.5677 0.3249 0.036 Uiso 0.17 1 calc R U P B 2
C41 C 0.54890(9) 0.7542(2) 0.35957(8) 0.0360(6) Uani 0.83 1 d D U P C 1
H41A H 0.5117 0.7809 0.3574 0.058(8) Uiso 0.83 1 calc R . P C 1
H41B H 0.5630 0.7571 0.3898 0.053(8) Uiso 0.83 1 calc R . P C 1
C41B C 0.5350(3) 0.7597(7) 0.3404(4) 0.0358(16) Uani 0.17 1 d D U P C 2
H41C H 0.5073 0.7717 0.3167 0.043 Uiso 0.17 1 calc R U P C 2
H41D H 0.5206 0.7826 0.3673 0.043 Uiso 0.17 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.7589(14) . ?
Fe1 N1 1.7682(11) . ?
Fe1 C1 1.7975(14) . ?
Fe1 P1 2.2206(4) . ?
Fe1 Fe2 2.6114(3) . ?
Fe1 Fe3 2.6570(3) . ?
Fe2 C3 1.7759(15) . ?
Fe2 C5 1.7814(15) . ?
Fe2 C4 1.7962(14) . ?
Fe2 N1 1.9231(11) . ?
Fe2 Fe3 2.5027(3) . ?
Fe2 Fe4 2.5943(3) . ?
Fe3 C8 1.7892(15) . ?
Fe3 C7 1.7907(15) . ?
Fe3 C6 1.7918(14) . ?
Fe3 N1 1.8914(11) . ?
Fe3 Fe4 2.5896(3) . ?
Fe4 N1 1.7812(11) . ?
Fe4 C9 1.7829(14) . ?
Fe4 C11 1.7915(14) . ?
Fe4 C10 1.8184(15) . ?
P1 C18 1.8229(13) . ?
P1 C24 1.8399(13) . ?
P1 C12 1.8448(13) . ?
C1 O1 1.1531(17) . ?
C2 O2 1.1531(17) . ?
C3 O3 1.1565(18) . ?
C4 O4 1.1459(18) . ?
C5 O5 1.1533(18) . ?
C6 O6 1.1497(17) . ?
C7 O7 1.1502(18) . ?
C8 O8 1.1542(18) . ?
C9 O9 1.1478(18) . ?
C10 O10 1.1418(18) . ?
C11 O11 1.1395(17) . ?
C12 C13 1.3989(18) . ?
C12 C17 1.4007(19) . ?
C13 C14 1.3912(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3955(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.3920(18) . ?
C18 C19 1.3979(19) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.3939(18) . ?
C24 C25 1.4017(18) . ?
C25 C26 1.3912(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3980(18) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N30 C36 1.5157(17) . ?
N30 C32 1.5191(18) . ?
N30 C30 1.5229(16) . ?
N30 C34 1.5254(17) . ?
C30 C31 1.5154(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.514(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.5140(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.511(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O38 C41B 1.417(8) . ?
O38 C38 1.4325(19) . ?
O38 C41 1.453(2) . ?
C38 C39 1.511(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.521(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(3) . ?
C40 C41B 1.530(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 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
C2 Fe1 N1 105.51(6) . . ?
C2 Fe1 C1 98.61(6) . . ?
N1 Fe1 C1 148.15(6) . . ?
C2 Fe1 P1 94.11(4) . . ?
N1 Fe1 P1 100.67(4) . . ?
C1 Fe1 P1 97.97(4) . . ?
C2 Fe1 Fe2 92.17(4) . . ?
N1 Fe1 Fe2 47.43(3) . . ?
C1 Fe1 Fe2 112.16(4) . . ?
P1 Fe1 Fe2 147.88(3) . . ?
C2 Fe1 Fe3 146.43(4) . . ?
N1 Fe1 Fe3 45.30(3) . . ?
C1 Fe1 Fe3 104.54(4) . . ?
P1 Fe1 Fe3 106.19(3) . . ?
Fe2 Fe1 Fe3 56.72(2) . . ?
C3 Fe2 C5 98.50(7) . . ?
C3 Fe2 C4 100.09(7) . . ?
C5 Fe2 C4 95.41(7) . . ?
C3 Fe2 N1 121.06(6) . . ?
C5 Fe2 N1 128.61(6) . . ?
C4 Fe2 N1 107.14(6) . . ?
C3 Fe2 Fe3 100.67(4) . . ?
C5 Fe2 Fe3 96.35(4) . . ?
C4 Fe2 Fe3 154.30(5) . . ?
N1 Fe2 Fe3 48.45(3) . . ?
C3 Fe2 Fe4 160.86(4) . . ?
C5 Fe2 Fe4 89.67(5) . . ?
C4 Fe2 Fe4 96.30(5) . . ?
N1 Fe2 Fe4 43.35(3) . . ?
Fe3 Fe2 Fe4 61.04(2) . . ?
C3 Fe2 Fe1 79.96(5) . . ?
C5 Fe2 Fe1 157.77(5) . . ?
C4 Fe2 Fe1 106.72(5) . . ?
N1 Fe2 Fe1 42.62(3) . . ?
Fe3 Fe2 Fe1 62.560(7) . . ?
Fe4 Fe2 Fe1 85.93(2) . . ?
C8 Fe3 C7 98.58(7) . . ?
C8 Fe3 C6 102.49(6) . . ?
C7 Fe3 C6 94.86(6) . . ?
C8 Fe3 N1 123.69(5) . . ?
C7 Fe3 N1 125.32(6) . . ?
C6 Fe3 N1 106.33(5) . . ?
C8 Fe3 Fe2 94.36(4) . . ?
C7 Fe3 Fe2 99.62(4) . . ?
C6 Fe3 Fe2 155.86(4) . . ?
N1 Fe3 Fe2 49.55(3) . . ?
C8 Fe3 Fe4 155.37(4) . . ?
C7 Fe3 Fe4 83.53(5) . . ?
C6 Fe3 Fe4 101.76(4) . . ?
N1 Fe3 Fe4 43.46(3) . . ?
Fe2 Fe3 Fe4 61.22(2) . . ?
C8 Fe3 Fe1 85.30(5) . . ?
C7 Fe3 Fe1 160.29(5) . . ?
C6 Fe3 Fe1 103.20(4) . . ?
N1 Fe3 Fe1 41.65(3) . . ?
Fe2 Fe3 Fe1 60.72(2) . . ?
Fe4 Fe3 Fe1 85.10(2) . . ?
N1 Fe4 C9 100.23(6) . . ?
N1 Fe4 C11 107.93(5) . . ?
C9 Fe4 C11 96.53(6) . . ?
N1 Fe4 C10 146.56(6) . . ?
C9 Fe4 C10 100.64(7) . . ?
C11 Fe4 C10 95.30(6) . . ?
N1 Fe4 Fe3 46.92(3) . . ?
C9 Fe4 Fe3 147.07(5) . . ?
C11 Fe4 Fe3 96.69(4) . . ?
C10 Fe4 Fe3 107.98(5) . . ?
N1 Fe4 Fe2 47.83(3) . . ?
C9 Fe4 Fe2 100.82(5) . . ?
C11 Fe4 Fe2 152.29(4) . . ?
C10 Fe4 Fe2 102.46(5) . . ?
Fe3 Fe4 Fe2 57.74(2) . . ?
C18 P1 C24 104.82(6) . . ?
C18 P1 C12 99.98(6) . . ?
C24 P1 C12 101.67(6) . . ?
C18 P1 Fe1 111.54(4) . . ?
C24 P1 Fe1 120.10(4) . . ?
C12 P1 Fe1 116.24(4) . . ?
O1 C1 Fe1 178.67(13) . . ?
Fe1 N1 Fe4 176.88(7) . . ?
Fe1 N1 Fe3 93.05(5) . . ?
Fe4 N1 Fe3 89.62(5) . . ?
Fe1 N1 Fe2 89.95(5) . . ?
Fe4 N1 Fe2 88.82(5) . . ?
Fe3 N1 Fe2 82.00(4) . . ?
O2 C2 Fe1 177.40(13) . . ?
O3 C3 Fe2 175.18(13) . . ?
O4 C4 Fe2 175.25(14) . . ?
O5 C5 Fe2 176.59(13) . . ?
O6 C6 Fe3 176.78(13) . . ?
O7 C7 Fe3 177.11(13) . . ?
O8 C8 Fe3 177.53(13) . . ?
O9 C9 Fe4 174.69(13) . . ?
O10 C10 Fe4 178.84(14) . . ?
O11 C11 Fe4 179.36(13) . . ?
C13 C12 C17 118.58(12) . . ?
C13 C12 P1 119.97(10) . . ?
C17 C12 P1 121.45(10) . . ?
C14 C13 C12 120.50(13) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.35(13) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.86(13) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.08(14) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.63(13) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 119.08(12) . . ?
C23 C18 P1 124.42(10) . . ?
C19 C18 P1 116.44(10) . . ?
C20 C19 C18 120.58(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.93(14) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.99(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.49(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.89(13) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C29 C24 C25 118.88(12) . . ?
C29 C24 P1 120.14(10) . . ?
C25 C24 P1 120.98(10) . . ?
C26 C25 C24 120.50(13) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.14(13) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.90(13) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.19(13) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.39(13) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C36 N30 C32 106.71(10) . . ?
C36 N30 C30 110.77(10) . . ?
C32 N30 C30 111.36(10) . . ?
C36 N30 C34 111.22(10) . . ?
C32 N30 C34 111.37(10) . . ?
C30 N30 C34 105.49(10) . . ?
C31 C30 N30 115.10(11) . . ?
C31 C30 H30A 108.5 . . ?
N30 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
N30 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N30 115.47(12) . . ?
C33 C32 H32A 108.4 . . ?
N30 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
N30 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N30 115.51(11) . . ?
C35 C34 H34A 108.4 . . ?
N30 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
N30 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N30 115.08(12) . . ?
C37 C36 H36A 108.5 . . ?
N30 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
N30 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41B O38 C38 101.7(4) . . ?
C38 O38 C41 109.28(13) . . ?
O38 C38 C39 105.50(13) . . ?
O38 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O38 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
C38 C39 C40 102.03(13) . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39B 111.4 . . ?
C40 C39 H39B 111.4 . . ?
H39A C39 H39B 109.2 . . ?
C41 C40 C39 102.30(14) . . ?
C39 C40 C41B 103.5(3) . . ?
C41 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
C39 C40 H40C 111.1 . . ?
C41B C40 H40C 111.1 . . ?
C39 C40 H40D 111.1 . . ?
C41B C40 H40D 111.1 . . ?
H40C C40 H40D 109.0 . . ?
O38 C41 C40 106.30(15) . . ?
O38 C41 H41A 110.5 . . ?
C40 C41 H41A 110.5 . . ?
O38 C41 H41B 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
O38 C41B C40 107.2(5) . . ?
O38 C41B H41C 110.3 . . ?
C40 C41B H41C 110.3 . . ?
O38 C41B H41D 110.3 . . ?
C40 C41B H41D 110.3 . . ?
H41C C41B H41D 108.5 . . ?

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
C2 Fe1 N1 Fe3 -160.36(5) . . . . ?
C1 Fe1 N1 Fe3 -22.53(12) . . . . ?
P1 Fe1 N1 Fe3 102.29(4) . . . . ?
Fe2 Fe1 N1 Fe3 -81.99(4) . . . . ?
C2 Fe1 N1 Fe2 -78.37(6) . . . . ?
C1 Fe1 N1 Fe2 59.46(11) . . . . ?
P1 Fe1 N1 Fe2 -175.73(3) . . . . ?
Fe3 Fe1 N1 Fe2 81.99(4) . . . . ?
C9 Fe4 N1 Fe3 177.40(5) . . . . ?
C11 Fe4 N1 Fe3 -82.24(6) . . . . ?
C10 Fe4 N1 Fe3 49.52(11) . . . . ?
Fe2 Fe4 N1 Fe3 82.01(4) . . . . ?
C9 Fe4 N1 Fe2 95.39(6) . . . . ?
C11 Fe4 N1 Fe2 -164.25(5) . . . . ?
C10 Fe4 N1 Fe2 -32.49(11) . . . . ?
Fe3 Fe4 N1 Fe2 -82.01(4) . . . . ?
C8 Fe3 N1 Fe1 26.15(8) . . . . ?
C7 Fe3 N1 Fe1 159.95(6) . . . . ?
C6 Fe3 N1 Fe1 -91.64(6) . . . . ?
Fe2 Fe3 N1 Fe1 89.53(5) . . . . ?
Fe4 Fe3 N1 Fe1 178.39(7) . . . . ?
C8 Fe3 N1 Fe4 -152.24(6) . . . . ?
C7 Fe3 N1 Fe4 -18.44(8) . . . . ?
C6 Fe3 N1 Fe4 89.97(6) . . . . ?
Fe2 Fe3 N1 Fe4 -88.86(4) . . . . ?
Fe1 Fe3 N1 Fe4 -178.39(7) . . . . ?
C8 Fe3 N1 Fe2 -63.37(7) . . . . ?
C7 Fe3 N1 Fe2 70.42(7) . . . . ?
C6 Fe3 N1 Fe2 178.83(5) . . . . ?
Fe4 Fe3 N1 Fe2 88.86(4) . . . . ?
Fe1 Fe3 N1 Fe2 -89.53(5) . . . . ?
C18 P1 C12 C13 157.69(11) . . . . ?
C24 P1 C12 C13 -94.75(11) . . . . ?
Fe1 P1 C12 C13 37.53(12) . . . . ?
C18 P1 C12 C17 -22.55(12) . . . . ?
C24 P1 C12 C17 85.01(11) . . . . ?
Fe1 P1 C12 C17 -142.71(10) . . . . ?
C17 C12 C13 C14 0.02(19) . . . . ?
P1 C12 C13 C14 179.78(10) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C16 C17 C12 -0.3(2) . . . . ?
C13 C12 C17 C16 0.10(19) . . . . ?
P1 C12 C17 C16 -179.66(10) . . . . ?
C24 P1 C18 C23 6.47(13) . . . . ?
C12 P1 C18 C23 111.49(12) . . . . ?
Fe1 P1 C18 C23 -125.00(11) . . . . ?
C24 P1 C18 C19 -170.95(10) . . . . ?
C12 P1 C18 C19 -65.93(11) . . . . ?
Fe1 P1 C18 C19 57.58(11) . . . . ?
C23 C18 C19 C20 -2.2(2) . . . . ?
P1 C18 C19 C20 175.37(11) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C19 C18 C23 C22 1.3(2) . . . . ?
P1 C18 C23 C22 -176.07(11) . . . . ?
C21 C22 C23 C18 0.4(2) . . . . ?
C18 P1 C24 C29 -122.34(11) . . . . ?
C12 P1 C24 C29 133.91(11) . . . . ?
Fe1 P1 C24 C29 4.00(12) . . . . ?
C18 P1 C24 C25 58.15(12) . . . . ?
C12 P1 C24 C25 -45.60(12) . . . . ?
Fe1 P1 C24 C25 -175.52(9) . . . . ?
C29 C24 C25 C26 0.1(2) . . . . ?
P1 C24 C25 C26 179.62(10) . . . . ?
C24 C25 C26 C27 -0.8(2) . . . . ?
C25 C26 C27 C28 1.2(2) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
P1 C24 C29 C28 -179.27(10) . . . . ?
C27 C28 C29 C24 0.1(2) . . . . ?
C36 N30 C30 C31 56.40(15) . . . . ?
C32 N30 C30 C31 -62.19(15) . . . . ?
C34 N30 C30 C31 176.85(12) . . . . ?
C36 N30 C32 C33 175.45(12) . . . . ?
C30 N30 C32 C33 -63.55(15) . . . . ?
C34 N30 C32 C33 53.90(15) . . . . ?
C36 N30 C34 C35 -57.76(15) . . . . ?
C32 N30 C34 C35 61.13(15) . . . . ?
C30 N30 C34 C35 -177.92(12) . . . . ?
C32 N30 C36 C37 175.56(12) . . . . ?
C30 N30 C36 C37 54.19(16) . . . . ?
C34 N30 C36 C37 -62.79(15) . . . . ?
C41B O38 C38 C39 -45.8(5) . . . . ?
C41 O38 C38 C39 -18.57(19) . . . . ?
O38 C38 C39 C40 34.78(17) . . . . ?
C38 C39 C40 C41 -37.1(2) . . . . ?
C38 C39 C40 C41B -10.7(5) . . . . ?
C38 O38 C41 C40 -5.5(2) . . . . ?
C39 C40 C41 O38 26.9(2) . . . . ?
C38 O38 C41B C40 38.2(8) . . . . ?
C39 C40 C41B O38 -16.5(9) . . . . ?

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
C30 H30A O6 0.99 2.46 3.2130(17) 133.0 .
C30 H30B O38 0.99 2.66 3.5504(18) 150. 1_545
C34 H34A O38 0.99 2.40 3.3478(18) 160. 1_545
C35 H35A O3 0.98 2.52 3.4833(18) 168. 6_665
C37 H37B O4 0.98 2.46 3.248(2) 137. 6_655
C41 H41A O8 0.99 2.62 3.379(3) 133. .

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
