# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_007-15065
_database_code_depnum_ccdc_archive 'CCDC 1418827'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H39 Fe N O3 P2'
_chemical_formula_sum            'C18 H39 Fe N O3 P2'
_chemical_formula_weight         435.29

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.8949(7)
_cell_length_b                   17.1226(12)
_cell_length_c                   13.9266(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.661(3)
_cell_angle_gamma                90
_cell_volume                     2271.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    -447
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      68.3

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.776
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      566(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            58788
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.1701
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.187
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3998
_reflns_number_gt                2889
_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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'SHELXL-2013/2 (Sheldrick, 2014)'
_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. 

The hydrogen atoms were first found in the difference map, then generated geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) = 1.5 times Ueq(C) for CH3 groups. The only exceptions are hydrogen atoms H1 and H, which are freely refining.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1.0737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3998
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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 0.42743(6) 0.71116(3) 0.65124(5) 0.0307(2) Uani 1 1 d . . . . .
H H 0.425(4) 0.669(2) 0.557(3) 0.046(12) Uiso 1 1 d . . . . .
P1 P 0.53307(11) 0.80533(6) 0.59102(8) 0.0358(3) Uani 1 1 d . . . . .
P2 P 0.28419(11) 0.61858(6) 0.67545(8) 0.0348(3) Uani 1 1 d . . . . .
O1 O 0.6834(3) 0.62788(16) 0.7458(2) 0.0464(8) Uani 1 1 d . . . . .
O2 O 0.4235(3) 0.77085(16) 0.7802(2) 0.0395(7) Uani 1 1 d . . . . .
O3 O 0.2563(3) 0.86226(18) 0.7343(2) 0.0550(9) Uani 1 1 d . . . . .
N1 N 0.2450(4) 0.7655(2) 0.5695(3) 0.0374(9) Uani 1 1 d . . . . .
H1 H 0.229(4) 0.794(2) 0.611(3) 0.024(12) Uiso 1 1 d . . . . .
C1 C 0.5786(4) 0.6621(2) 0.7089(3) 0.0354(10) Uani 1 1 d . . . . .
C2 C 0.3533(5) 0.8286(2) 0.7942(3) 0.0399(11) Uani 1 1 d . . . . .
H2 H 0.3778 0.8487 0.8586 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3866(5) 0.8657(2) 0.5182(3) 0.0428(11) Uani 1 1 d . . . . .
H3A H 0.3682 0.9083 0.5588 0.051 Uiso 1 1 calc R U . . .
H3B H 0.4099 0.8876 0.4604 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2584(4) 0.8136(3) 0.4854(3) 0.0431(11) Uani 1 1 d . . . . .
H4A H 0.1750 0.8455 0.4616 0.052 Uiso 1 1 calc R U . . .
H4B H 0.2672 0.7802 0.4312 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1208(4) 0.7144(3) 0.5359(4) 0.0461(12) Uani 1 1 d . . . . .
H5A H 0.1292 0.6829 0.4798 0.055 Uiso 1 1 calc R U . . .
H5B H 0.0366 0.7459 0.5144 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1107(4) 0.6621(3) 0.6208(4) 0.0455(12) Uani 1 1 d . . . . .
H6A H 0.0418 0.6213 0.5965 0.055 Uiso 1 1 calc R U . . .
H6B H 0.0816 0.6921 0.6708 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6358(4) 0.7804(3) 0.5027(3) 0.0414(11) Uani 1 1 d . . . . .
H7 H 0.6840 0.8278 0.4901 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5430(5) 0.7511(3) 0.4027(3) 0.0445(11) Uani 1 1 d . . . . .
H8A H 0.4897 0.7068 0.4137 0.067 Uiso 1 1 calc R U . . .
H8B H 0.6009 0.7363 0.3604 0.067 Uiso 1 1 calc R U . . .
H8C H 0.4801 0.7920 0.3711 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7467(5) 0.7187(3) 0.5456(4) 0.0592(14) Uani 1 1 d . . . . .
H9A H 0.8028 0.7353 0.6099 0.089 Uiso 1 1 calc R U . . .
H9B H 0.8057 0.7117 0.5017 0.089 Uiso 1 1 calc R U . . .
H9C H 0.7015 0.6701 0.5522 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6358(5) 0.8792(2) 0.6769(3) 0.0453(12) Uani 1 1 d . . . . .
H10 H 0.5703 0.9023 0.7106 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6884(5) 0.9473(3) 0.6259(4) 0.0609(15) Uani 1 1 d . . . . .
H11A H 0.7641 0.9299 0.6002 0.091 Uiso 1 1 calc R U . . .
H11B H 0.7210 0.9884 0.6733 0.091 Uiso 1 1 calc R U . . .
H11C H 0.6132 0.9664 0.5720 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7513(5) 0.8447(3) 0.7582(4) 0.0617(15) Uani 1 1 d . . . . .
H12A H 0.7154 0.8015 0.7878 0.093 Uiso 1 1 calc R U . . .
H12B H 0.7876 0.8836 0.8081 0.093 Uiso 1 1 calc R U . . .
H12C H 0.8250 0.8267 0.7308 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2832(4) 0.5219(2) 0.6151(3) 0.0391(10) Uani 1 1 d . . . . .
H13 H 0.2295 0.4859 0.6453 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2119(5) 0.5246(3) 0.5033(3) 0.0515(12) Uani 1 1 d . . . . .
H14A H 0.1165 0.5416 0.4925 0.077 Uiso 1 1 calc R U . . .
H14B H 0.2132 0.4735 0.4753 0.077 Uiso 1 1 calc R U . . .
H14C H 0.2612 0.5605 0.4719 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4300(4) 0.4890(3) 0.6331(4) 0.0485(12) Uani 1 1 d . . . . .
H15A H 0.4823 0.5202 0.5983 0.073 Uiso 1 1 calc R U . . .
H15B H 0.4249 0.4362 0.6091 0.073 Uiso 1 1 calc R U . . .
H15C H 0.4761 0.4898 0.7032 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2750(5) 0.5970(3) 0.8033(3) 0.0462(12) Uani 1 1 d . . . . .
H16 H 0.2756 0.6476 0.8362 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1392(5) 0.5556(3) 0.8093(4) 0.0513(12) Uani 1 1 d . . . . .
H17A H 0.1370 0.5523 0.8777 0.077 Uiso 1 1 calc R U . . .
H17B H 0.1365 0.5040 0.7820 0.077 Uiso 1 1 calc R U . . .
H17C H 0.0594 0.5847 0.7719 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4019(5) 0.5527(3) 0.8649(4) 0.0604(14) Uani 1 1 d . . . . .
H18A H 0.3983 0.4996 0.8419 0.091 Uiso 1 1 calc R U . . .
H18B H 0.4015 0.5532 0.9338 0.091 Uiso 1 1 calc R U . . .
H18C H 0.4861 0.5771 0.8580 0.091 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
Fe1 C1 1.715(4) . ?
Fe1 O2 2.076(3) . ?
Fe1 N1 2.076(3) . ?
Fe1 P1 2.2066(12) . ?
Fe1 P2 2.2121(12) . ?
Fe1 H 1.49(4) . ?
P1 C3 1.845(4) . ?
P1 C7 1.845(5) . ?
P1 C10 1.846(4) . ?
P2 C6 1.837(4) . ?
P2 C16 1.845(5) . ?
P2 C13 1.856(4) . ?
O1 C1 1.181(4) . ?
O2 C2 1.253(5) . ?
O3 C2 1.232(5) . ?
N1 C4 1.467(6) . ?
N1 C5 1.478(5) . ?
N1 H1 0.81(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.517(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.508(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.525(6) . ?
C7 C8 1.531(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.496(6) . ?
C10 C11 1.529(6) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.515(6) . ?
C13 C14 1.526(6) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.519(7) . ?
C16 C17 1.541(6) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 O2 93.09(16) . . ?
C1 Fe1 N1 174.79(18) . . ?
O2 Fe1 N1 92.12(14) . . ?
C1 Fe1 P1 95.35(14) . . ?
O2 Fe1 P1 95.19(9) . . ?
N1 Fe1 P1 83.98(11) . . ?
C1 Fe1 P2 95.24(14) . . ?
O2 Fe1 P2 93.36(9) . . ?
N1 Fe1 P2 84.65(11) . . ?
P1 Fe1 P2 166.00(5) . . ?
C1 Fe1 H 89.0(15) . . ?
O2 Fe1 H 177.9(15) . . ?
N1 Fe1 H 85.8(15) . . ?
P1 Fe1 H 84.9(16) . . ?
P2 Fe1 H 86.2(16) . . ?
C3 P1 C7 104.8(2) . . ?
C3 P1 C10 100.7(2) . . ?
C7 P1 C10 106.5(2) . . ?
C3 P1 Fe1 103.64(15) . . ?
C7 P1 Fe1 119.16(15) . . ?
C10 P1 Fe1 119.25(15) . . ?
C6 P2 C16 101.4(2) . . ?
C6 P2 C13 106.5(2) . . ?
C16 P2 C13 105.2(2) . . ?
C6 P2 Fe1 102.24(15) . . ?
C16 P2 Fe1 119.44(14) . . ?
C13 P2 Fe1 119.71(15) . . ?
C2 O2 Fe1 131.6(3) . . ?
C4 N1 C5 109.0(3) . . ?
C4 N1 Fe1 115.9(3) . . ?
C5 N1 Fe1 115.7(3) . . ?
C4 N1 H1 108(3) . . ?
C5 N1 H1 106(3) . . ?
Fe1 N1 H1 101(3) . . ?
O1 C1 Fe1 177.9(4) . . ?
O3 C2 O2 128.8(4) . . ?
O3 C2 H2 115.6 . . ?
O2 C2 H2 115.6 . . ?
C4 C3 P1 107.8(3) . . ?
C4 C3 H3A 110.2 . . ?
P1 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
P1 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N1 C4 C3 109.8(3) . . ?
N1 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C6 109.2(3) . . ?
N1 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 P2 108.2(3) . . ?
C5 C6 H6A 110.0 . . ?
P2 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
P2 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C9 C7 C8 108.7(4) . . ?
C9 C7 P1 111.5(3) . . ?
C8 C7 P1 112.3(3) . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
P1 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 111.5(4) . . ?
C12 C10 P1 113.2(3) . . ?
C11 C10 P1 114.7(3) . . ?
C12 C10 H10 105.5 . . ?
C11 C10 H10 105.5 . . ?
P1 C10 H10 105.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.8(4) . . ?
C15 C13 P2 111.7(3) . . ?
C14 C13 P2 112.3(3) . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
P2 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 109.9(4) . . ?
C18 C16 P2 113.4(3) . . ?
C17 C16 P2 114.5(3) . . ?
C18 C16 H16 106.1 . . ?
C17 C16 H16 106.1 . . ?
P2 C16 H16 106.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Fe1 O2 C2 O3 7.0(7) . . . . ?
C7 P1 C3 C4 99.5(3) . . . . ?
C10 P1 C3 C4 -150.0(3) . . . . ?
Fe1 P1 C3 C4 -26.1(3) . . . . ?
C5 N1 C4 C3 -179.2(3) . . . . ?
Fe1 N1 C4 C3 -46.6(4) . . . . ?
P1 C3 C4 N1 45.3(4) . . . . ?
C4 N1 C5 C6 177.3(3) . . . . ?
Fe1 N1 C5 C6 44.5(5) . . . . ?
N1 C5 C6 P2 -48.2(4) . . . . ?
C16 P2 C6 C5 155.2(3) . . . . ?
C13 P2 C6 C5 -95.0(3) . . . . ?
Fe1 P2 C6 C5 31.4(3) . . . . ?
C3 P1 C7 C9 -169.9(3) . . . . ?
C10 P1 C7 C9 83.8(3) . . . . ?
Fe1 P1 C7 C9 -54.7(3) . . . . ?
C3 P1 C7 C8 -47.6(4) . . . . ?
C10 P1 C7 C8 -153.8(3) . . . . ?
Fe1 P1 C7 C8 67.6(3) . . . . ?
C3 P1 C10 C12 170.4(4) . . . . ?
C7 P1 C10 C12 -80.5(4) . . . . ?
Fe1 P1 C10 C12 58.0(4) . . . . ?
C3 P1 C10 C11 -60.1(4) . . . . ?
C7 P1 C10 C11 49.1(4) . . . . ?
Fe1 P1 C10 C11 -172.5(3) . . . . ?
C6 P2 C13 C15 165.2(3) . . . . ?
C16 P2 C13 C15 -87.7(3) . . . . ?
Fe1 P2 C13 C15 50.2(4) . . . . ?
C6 P2 C13 C14 41.4(4) . . . . ?
C16 P2 C13 C14 148.5(3) . . . . ?
Fe1 P2 C13 C14 -73.6(3) . . . . ?
C6 P2 C16 C18 174.6(3) . . . . ?
C13 P2 C16 C18 63.8(4) . . . . ?
Fe1 P2 C16 C18 -74.2(3) . . . . ?
C6 P2 C16 C17 47.4(4) . . . . ?
C13 P2 C16 C17 -63.4(4) . . . . ?
Fe1 P2 C16 C17 158.6(3) . . . . ?

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
N1 H1 O3 0.81(4) 2.03(4) 2.808(5) 161(4) .

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.091

