# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FeMe-PNPCl
_database_code_depnum_ccdc_archive 'CCDC 1552141'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H46 Cl Fe N P2'
_chemical_formula_moiety         'C24 H46 Cl Fe N P2'
_chemical_formula_weight         501.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9348(3)
_cell_length_b                   30.5114(10)
_cell_length_c                   11.7516(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.870(8)
_cell_angle_gamma                90.0000
_cell_volume                     2722.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20834
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            26155
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6237
_reflns_number_gt                4914
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0942
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6237
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0483P)²+0.7507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.71475(4) 0.14381(2) 0.19511(3) 0.01959(9) Uani 1 1 d . . . . .
Cl1 Cl 0.87489(8) 0.20561(2) 0.21691(5) 0.03325(15) Uani 1 1 d . . . . .
P1 P 0.87679(7) 0.11014(2) 0.36666(5) 0.02165(13) Uani 1 1 d . . . . .
P2 P 0.52887(7) 0.15948(2) 0.01014(5) 0.02146(13) Uani 1 1 d . . . . .
N1 N 0.5756(2) 0.09289(6) 0.18026(16) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.7293(3) 0.06488(8) 0.3808(2) 0.0308(6) Uani 1 1 d . . . . .
H1A H 0.797859 0.037657 0.406033 0.037 Uiso 1 1 calc R U . . .
H1B H 0.668235 0.072283 0.440703 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5983(3) 0.05865(7) 0.2612(2) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.4852(3) 0.02507(7) 0.2137(2) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.3868(3) 0.03831(7) 0.0968(2) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.4439(3) 0.07943(7) 0.07980(19) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.3925(3) 0.10940(8) -0.0252(2) 0.0349(6) Uani 1 1 d . . . . .
H6A H 0.266221 0.117117 -0.043519 0.042 Uiso 1 1 calc R U . . .
H6B H 0.411325 0.094696 -0.095611 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4703(4) -0.01792(8) 0.2720(3) 0.0410(7) Uani 1 1 d . . . . .
H7A H 0.378829 -0.035814 0.217992 0.049 Uiso 1 1 calc R U . . .
H7B H 0.583329 -0.033366 0.290381 0.049 Uiso 1 1 calc R U . . .
H7C H 0.439124 -0.012651 0.345611 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2506(3) 0.01181(8) 0.0077(2) 0.0328(6) Uani 1 1 d . . . . .
H8A H 0.234837 -0.016449 0.042931 0.039 Uiso 1 1 calc R U . . .
H8B H 0.138600 0.027748 -0.014791 0.039 Uiso 1 1 calc R U . . .
H8C H 0.289727 0.006847 -0.063054 0.039 Uiso 1 1 calc R U . . .
C9 C 1.1939(4) 0.11590(11) 0.3099(3) 0.0548(8) Uani 1 1 d . . . . .
H9A H 1.123594 0.132234 0.240490 0.066 Uiso 1 1 calc R U . . .
H9B H 1.243065 0.136277 0.375594 0.066 Uiso 1 1 calc R U . . .
H9C H 1.290053 0.100689 0.289484 0.066 Uiso 1 1 calc R U . . .
C10 C 1.1865(4) 0.05702(10) 0.4551(3) 0.0483(8) Uani 1 1 d . . . . .
H10A H 1.110939 0.035590 0.478654 0.058 Uiso 1 1 calc R U . . .
H10B H 1.282586 0.041725 0.434892 0.058 Uiso 1 1 calc R U . . .
H10C H 1.235598 0.077314 0.521001 0.058 Uiso 1 1 calc R U . . .
C11 C 1.0100(4) 0.05034(10) 0.2431(3) 0.0537(8) Uani 1 1 d . . . . .
H11A H 0.934437 0.028365 0.264528 0.064 Uiso 1 1 calc R U . . .
H11B H 0.942189 0.066375 0.172345 0.064 Uiso 1 1 calc R U . . .
H11C H 1.110138 0.035735 0.226224 0.064 Uiso 1 1 calc R U . . .
C12 C 1.0780(3) 0.08262(9) 0.3470(2) 0.0332(6) Uani 1 1 d . . . . .
C13 C 1.0744(4) 0.17221(10) 0.5260(2) 0.0496(8) Uani 1 1 d . . . . .
H13A H 1.050589 0.191242 0.455912 0.060 Uiso 1 1 calc R U . . .
H13B H 1.086875 0.190132 0.597138 0.060 Uiso 1 1 calc R U . . .
H13C H 1.183557 0.155849 0.534111 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7538(4) 0.16654(10) 0.5016(3) 0.0520(8) Uani 1 1 d . . . . .
H14A H 0.729158 0.185555 0.431440 0.062 Uiso 1 1 calc R U . . .
H14B H 0.654589 0.146480 0.493840 0.062 Uiso 1 1 calc R U . . .
H14C H 0.770293 0.184533 0.573035 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9593(4) 0.11039(10) 0.6210(2) 0.0442(7) Uani 1 1 d . . . . .
H15A H 0.861647 0.089744 0.612004 0.053 Uiso 1 1 calc R U . . .
H15B H 1.068514 0.094082 0.629057 0.053 Uiso 1 1 calc R U . . .
H15C H 0.971832 0.128365 0.692084 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9215(3) 0.14001(8) 0.5115(2) 0.0320(6) Uani 1 1 d . . . . .
C17 C 0.4618(4) 0.24864(10) 0.0319(3) 0.0609(10) Uani 1 1 d . . . . .
H17A H 0.521328 0.256234 -0.027710 0.073 Uiso 1 1 calc R U . . .
H17B H 0.376233 0.271532 0.034290 0.073 Uiso 1 1 calc R U . . .
H17C H 0.548955 0.246211 0.110176 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2761(4) 0.19439(13) 0.0938(3) 0.0677(10) Uani 1 1 d . . . . .
H18A H 0.213769 0.166387 0.074793 0.081 Uiso 1 1 calc R U . . .
H18B H 0.364432 0.192308 0.171683 0.081 Uiso 1 1 calc R U . . .
H18C H 0.191709 0.217629 0.095796 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2286(4) 0.20897(9) -0.1215(3) 0.0430(7) Uani 1 1 d . . . . .
H19A H 0.167558 0.180884 -0.142349 0.052 Uiso 1 1 calc R U . . .
H19B H 0.143295 0.231749 -0.117801 0.052 Uiso 1 1 calc R U . . .
H19C H 0.286352 0.216810 -0.181944 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3667(3) 0.20504(8) -0.0007(2) 0.0319(6) Uani 1 1 d . . . . .
C21 C 0.7335(4) 0.20527(10) -0.1104(3) 0.0510(8) Uani 1 1 d . . . . .
H21A H 0.811007 0.211469 -0.030559 0.061 Uiso 1 1 calc R U . . .
H21B H 0.803497 0.203851 -0.166679 0.061 Uiso 1 1 calc R U . . .
H21C H 0.645413 0.228600 -0.134549 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7815(4) 0.12510(11) -0.0748(3) 0.0570(9) Uani 1 1 d . . . . .
H22A H 0.858732 0.130772 0.005500 0.068 Uiso 1 1 calc R U . . .
H22B H 0.724070 0.096573 -0.076472 0.068 Uiso 1 1 calc R U . . .
H22C H 0.851391 0.124953 -0.131195 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5201(4) 0.15224(9) -0.2352(2) 0.0396(6) Uani 1 1 d . . . . .
H23A H 0.459693 0.124180 -0.236067 0.048 Uiso 1 1 calc R U . . .
H23B H 0.432803 0.175761 -0.258885 0.048 Uiso 1 1 calc R U . . .
H23C H 0.590887 0.151013 -0.291016 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6404(3) 0.16127(8) -0.1097(2) 0.0290(5) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.8848(17) . ?
Fe1 Cl1 2.2464(6) . ?
Fe1 P2 2.2952(6) . ?
Fe1 P1 2.2954(6) . ?
P1 C1 1.848(2) . ?
P1 C16 1.871(2) . ?
P1 C12 1.876(3) . ?
P2 C6 1.849(2) . ?
P2 C24 1.869(2) . ?
P2 C20 1.873(2) . ?
N1 C2 1.389(3) . ?
N1 C5 1.392(3) . ?
C1 C2 1.498(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.370(3) . ?
C3 C4 1.427(3) . ?
C3 C7 1.500(3) . ?
C4 C5 1.368(3) . ?
C4 C8 1.504(3) . ?
C5 C6 1.494(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.517(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.526(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.540(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C16 1.532(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.533(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.529(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C20 1.522(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.523(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C24 1.533(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.540(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N1 Fe1 Cl1 177.89(6) . . ?
N1 Fe1 P2 83.44(6) . . ?
Cl1 Fe1 P2 96.89(2) . . ?
N1 Fe1 P1 82.88(6) . . ?
Cl1 Fe1 P1 96.97(2) . . ?
P2 Fe1 P1 165.29(3) . . ?
C1 P1 C16 103.89(12) . . ?
C1 P1 C12 105.08(12) . . ?
C16 P1 C12 112.72(11) . . ?
C1 P1 Fe1 101.85(7) . . ?
C16 P1 Fe1 119.39(8) . . ?
C12 P1 Fe1 111.84(8) . . ?
C6 P2 C24 103.25(12) . . ?
C6 P2 C20 104.61(12) . . ?
C24 P2 C20 113.16(11) . . ?
C6 P2 Fe1 102.36(8) . . ?
C24 P2 Fe1 113.90(8) . . ?
C20 P2 Fe1 117.30(8) . . ?
C2 N1 C5 105.97(17) . . ?
C2 N1 Fe1 126.91(14) . . ?
C5 N1 Fe1 126.66(15) . . ?
C2 C1 P1 107.22(16) . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C3 C2 N1 110.11(19) . . ?
C3 C2 C1 132.2(2) . . ?
N1 C2 C1 117.63(19) . . ?
C2 C3 C4 106.95(19) . . ?
C2 C3 C7 126.6(2) . . ?
C4 C3 C7 126.4(2) . . ?
C5 C4 C3 106.75(19) . . ?
C5 C4 C8 126.4(2) . . ?
C3 C4 C8 126.8(2) . . ?
C4 C5 N1 110.21(19) . . ?
C4 C5 C6 131.2(2) . . ?
N1 C5 C6 118.53(19) . . ?
C5 C6 P2 108.57(15) . . ?
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 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C10 109.8(2) . . ?
C9 C12 C11 107.6(3) . . ?
C10 C12 C11 108.4(2) . . ?
C9 C12 P1 110.16(19) . . ?
C10 C12 P1 114.93(19) . . ?
C11 C12 P1 105.60(17) . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C16 C13 109.3(2) . . ?
C15 C16 C14 109.3(2) . . ?
C13 C16 C14 108.2(2) . . ?
C15 C16 P1 114.62(18) . . ?
C13 C16 P1 110.38(18) . . ?
C14 C16 P1 104.88(17) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C18 107.9(3) . . ?
C17 C20 C19 109.6(2) . . ?
C18 C20 C19 109.4(2) . . ?
C17 C20 P2 110.55(17) . . ?
C18 C20 P2 104.64(19) . . ?
C19 C20 P2 114.52(18) . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C21 108.6(2) . . ?
C23 C24 C22 109.2(2) . . ?
C21 C24 C22 108.3(2) . . ?
C23 C24 P2 114.93(17) . . ?
C21 C24 P2 111.33(18) . . ?
C22 C24 P2 104.15(18) . . ?

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
P2 Fe1 N1 C2 177.93(19) . . . . ?
P1 Fe1 N1 C2 3.36(18) . . . . ?
P2 Fe1 N1 C5 6.79(18) . . . . ?
P1 Fe1 N1 C5 -167.78(19) . . . . ?
C16 P1 C1 C2 142.99(17) . . . . ?
C12 P1 C1 C2 -98.41(18) . . . . ?
Fe1 P1 C1 C2 18.35(18) . . . . ?
C5 N1 C2 C3 -0.1(3) . . . . ?
Fe1 N1 C2 C3 -172.74(16) . . . . ?
C5 N1 C2 C1 -177.8(2) . . . . ?
Fe1 N1 C2 C1 9.5(3) . . . . ?
P1 C1 C2 C3 164.1(2) . . . . ?
P1 C1 C2 N1 -18.8(3) . . . . ?
N1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C4 177.7(2) . . . . ?
N1 C2 C3 C7 179.1(2) . . . . ?
C1 C2 C3 C7 -3.6(4) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C7 C3 C4 C5 -179.3(2) . . . . ?
C2 C3 C4 C8 177.7(2) . . . . ?
C7 C3 C4 C8 -1.0(4) . . . . ?
C3 C4 C5 N1 0.6(3) . . . . ?
C8 C4 C5 N1 -177.7(2) . . . . ?
C3 C4 C5 C6 178.6(3) . . . . ?
C8 C4 C5 C6 0.3(4) . . . . ?
C2 N1 C5 C4 -0.3(3) . . . . ?
Fe1 N1 C5 C4 172.35(15) . . . . ?
C2 N1 C5 C6 -178.6(2) . . . . ?
Fe1 N1 C5 C6 -6.0(3) . . . . ?
C4 C5 C6 P2 -177.6(2) . . . . ?
N1 C5 C6 P2 0.3(3) . . . . ?
C24 P2 C6 C5 122.21(19) . . . . ?
C20 P2 C6 C5 -119.18(19) . . . . ?
Fe1 P2 C6 C5 3.7(2) . . . . ?
C1 P1 C12 C9 168.7(2) . . . . ?
C16 P1 C12 C9 -78.8(2) . . . . ?
Fe1 P1 C12 C9 59.0(2) . . . . ?
C1 P1 C12 C10 -66.6(2) . . . . ?
C16 P1 C12 C10 45.9(2) . . . . ?
Fe1 P1 C12 C10 -176.30(18) . . . . ?
C1 P1 C12 C11 52.8(2) . . . . ?
C16 P1 C12 C11 165.31(19) . . . . ?
Fe1 P1 C12 C11 -56.9(2) . . . . ?
C1 P1 C16 C15 43.3(2) . . . . ?
C12 P1 C16 C15 -69.9(2) . . . . ?
Fe1 P1 C16 C15 155.75(17) . . . . ?
C1 P1 C16 C13 167.17(18) . . . . ?
C12 P1 C16 C13 54.0(2) . . . . ?
Fe1 P1 C16 C13 -80.4(2) . . . . ?
C1 P1 C16 C14 -76.5(2) . . . . ?
C12 P1 C16 C14 170.26(18) . . . . ?
Fe1 P1 C16 C14 35.9(2) . . . . ?
C6 P2 C20 C17 177.5(2) . . . . ?
C24 P2 C20 C17 -70.9(2) . . . . ?
Fe1 P2 C20 C17 64.9(2) . . . . ?
C6 P2 C20 C18 61.6(2) . . . . ?
C24 P2 C20 C18 173.22(19) . . . . ?
Fe1 P2 C20 C18 -51.0(2) . . . . ?
C6 P2 C20 C19 -58.2(2) . . . . ?
C24 P2 C20 C19 53.5(2) . . . . ?
Fe1 P2 C20 C19 -170.73(17) . . . . ?
C6 P2 C24 C23 45.2(2) . . . . ?
C20 P2 C24 C23 -67.3(2) . . . . ?
Fe1 P2 C24 C23 155.35(16) . . . . ?
C6 P2 C24 C21 169.16(18) . . . . ?
C20 P2 C24 C21 56.7(2) . . . . ?
Fe1 P2 C24 C21 -80.66(19) . . . . ?
C6 P2 C24 C22 -74.3(2) . . . . ?
C20 P2 C24 C22 173.21(17) . . . . ?
Fe1 P2 C24 C22 35.9(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_FePh-PNPCl
_database_code_depnum_ccdc_archive 'CCDC 1552142'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H50 Cl Fe N P2'
_chemical_formula_moiety         'C34 H50 Cl Fe N P2'
_chemical_formula_weight         626.02
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.1149(4)
_cell_length_b                   14.9649(5)
_cell_length_c                   18.4913(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3352.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15370
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336.00
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.937

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            33304
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.088
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7660
_reflns_number_gt                5886
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1235
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7660
_refine_ls_number_parameters     352
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(15)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.03215(5) 0.00075(4) 0.40251(3) 0.03625(19) Uani 1 1 d . . . . .
Cl1 Cl -0.11882(13) -0.08519(11) 0.40091(9) 0.0721(5) Uani 1 1 d . . . . .
P1 P -0.00783(10) 0.07997(8) 0.29995(7) 0.0373(3) Uani 1 1 d . . . . .
P2 P 0.10777(10) -0.05861(8) 0.50561(6) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.1624(3) 0.0721(2) 0.4020(2) 0.0359(8) Uani 1 1 d . . . . .
C1 C 0.1051(4) 0.1630(3) 0.2976(3) 0.0424(11) Uani 1 1 d . . . . .
H1A H 0.137069 0.166157 0.248381 0.051 Uiso 1 1 calc R U . . .
H1B H 0.076453 0.222884 0.310483 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1920(4) 0.1348(3) 0.3509(2) 0.0346(10) Uani 1 1 d . . . . .
C3 C 0.2999(4) 0.1586(3) 0.3593(2) 0.0317(10) Uani 1 1 d . . . . .
C4 C 0.3411(4) 0.1075(3) 0.4208(2) 0.0339(10) Uani 1 1 d . . . . .
C5 C 0.2542(4) 0.0574(3) 0.4451(2) 0.0372(10) Uani 1 1 d . . . . .
C6 C 0.2414(5) 0.0004(5) 0.5108(3) 0.0621(15) Uani 1 1 d . . . . .
H6A H 0.243817 0.038050 0.554800 0.075 Uiso 1 1 calc R U . . .
H6B H 0.302468 -0.043424 0.513435 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3627(4) 0.2208(3) 0.3127(2) 0.0337(10) Uani 1 1 d . . . . .
C8 C 0.3121(4) 0.2955(3) 0.2816(3) 0.0445(12) Uani 1 1 d . . . . .
H8 H 0.237317 0.308440 0.293016 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3685(5) 0.3509(3) 0.2348(3) 0.0502(13) Uani 1 1 d . . . . .
H9 H 0.331421 0.400079 0.213260 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4786(5) 0.3354(3) 0.2189(3) 0.0464(12) Uani 1 1 d . . . . .
H10 H 0.517957 0.374258 0.187527 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5297(4) 0.2625(4) 0.2497(3) 0.0499(13) Uani 1 1 d . . . . .
H11 H 0.605027 0.251142 0.238783 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4743(4) 0.2056(3) 0.2959(2) 0.0405(11) Uani 1 1 d . . . . .
H12 H 0.511834 0.155981 0.316400 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4532(4) 0.1106(3) 0.4531(2) 0.0371(10) Uani 1 1 d . . . . .
C14 C 0.4950(5) 0.1914(4) 0.4791(3) 0.0508(13) Uani 1 1 d . . . . .
H14 H 0.452310 0.244441 0.475449 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5997(5) 0.1940(5) 0.5105(3) 0.0616(16) Uani 1 1 d . . . . .
H15 H 0.627131 0.249168 0.528438 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6633(4) 0.1194(5) 0.5160(3) 0.0632(17) Uani 1 1 d . . . . .
H16 H 0.734081 0.122051 0.537983 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6231(4) 0.0396(4) 0.4889(3) 0.0592(16) Uani 1 1 d . . . . .
H17 H 0.667131 -0.012782 0.491327 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5183(4) 0.0358(4) 0.4581(3) 0.0491(13) Uani 1 1 d . . . . .
H18 H 0.491440 -0.019577 0.440182 0.059 Uiso 1 1 calc R U . . .
C19 C -0.1365(4) 0.1493(4) 0.2998(3) 0.0546(14) Uani 1 1 d . . . . .
C20 C -0.2385(5) 0.0895(4) 0.2923(5) 0.090(3) Uani 1 1 d . . . . .
H20A H -0.237584 0.060173 0.244907 0.108 Uiso 1 1 calc R U . . .
H20B H -0.237855 0.044123 0.330471 0.108 Uiso 1 1 calc R U . . .
H20C H -0.305306 0.126040 0.296675 0.108 Uiso 1 1 calc R U . . .
C21 C -0.1392(5) 0.2211(4) 0.2408(4) 0.0708(19) Uani 1 1 d . . . . .
H21A H -0.139310 0.192517 0.193099 0.085 Uiso 1 1 calc R U . . .
H21B H -0.206060 0.257411 0.246196 0.085 Uiso 1 1 calc R U . . .
H21C H -0.073996 0.259488 0.245266 0.085 Uiso 1 1 calc R U . . .
C22 C -0.1364(6) 0.1953(5) 0.3728(4) 0.082(2) Uani 1 1 d . . . . .
H22A H -0.070833 0.233322 0.376929 0.099 Uiso 1 1 calc R U . . .
H22B H -0.202919 0.232186 0.377470 0.099 Uiso 1 1 calc R U . . .
H22C H -0.135468 0.150270 0.411266 0.099 Uiso 1 1 calc R U . . .
C23 C 0.0116(5) 0.0153(4) 0.2154(3) 0.0558(14) Uani 1 1 d . . . . .
C24 C -0.0729(6) -0.0607(5) 0.2095(4) 0.086(2) Uani 1 1 d . . . . .
H24A H -0.146901 -0.035466 0.203164 0.103 Uiso 1 1 calc R U . . .
H24B H -0.054740 -0.098395 0.167801 0.103 Uiso 1 1 calc R U . . .
H24C H -0.070957 -0.096782 0.253682 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1255(6) -0.0274(5) 0.2251(4) 0.089(2) Uani 1 1 d . . . . .
H25A H 0.181549 0.019551 0.229111 0.107 Uiso 1 1 calc R U . . .
H25B H 0.125835 -0.063782 0.269228 0.107 Uiso 1 1 calc R U . . .
H25C H 0.142052 -0.065396 0.183347 0.107 Uiso 1 1 calc R U . . .
C26 C 0.0108(7) 0.0707(6) 0.1454(3) 0.094(3) Uani 1 1 d . . . . .
H26A H -0.061968 0.098159 0.139030 0.113 Uiso 1 1 calc R U . . .
H26B H 0.067124 0.117588 0.148495 0.113 Uiso 1 1 calc R U . . .
H26C H 0.026827 0.031740 0.104155 0.113 Uiso 1 1 calc R U . . .
C27 C 0.0315(5) -0.0223(4) 0.5884(3) 0.0554(14) Uani 1 1 d . . . . .
C28 C 0.0935(5) -0.0333(4) 0.6597(3) 0.0678(18) Uani 1 1 d . . . . .
H28A H 0.110816 -0.096567 0.667216 0.081 Uiso 1 1 calc R U . . .
H28B H 0.162079 0.001334 0.658020 0.081 Uiso 1 1 calc R U . . .
H28C H 0.047299 -0.011730 0.699532 0.081 Uiso 1 1 calc R U . . .
C29 C 0.0037(10) 0.0751(6) 0.5755(4) 0.149(5) Uani 1 1 d . . . . .
H29A H 0.072044 0.109578 0.570569 0.178 Uiso 1 1 calc R U . . .
H29B H -0.039855 0.080569 0.531019 0.178 Uiso 1 1 calc R U . . .
H29C H -0.039108 0.098072 0.616396 0.178 Uiso 1 1 calc R U . . .
C30 C -0.0771(6) -0.0715(9) 0.5954(5) 0.150(5) Uani 1 1 d . . . . .
H30A H -0.062882 -0.135078 0.603927 0.180 Uiso 1 1 calc R U . . .
H30B H -0.119026 -0.046850 0.636156 0.180 Uiso 1 1 calc R U . . .
H30C H -0.119773 -0.064353 0.550779 0.180 Uiso 1 1 calc R U . . .
C31 C 0.1468(6) -0.1797(4) 0.5078(3) 0.0632(17) Uani 1 1 d . . . . .
C32 C 0.2169(6) -0.2064(4) 0.5715(3) 0.0708(18) Uani 1 1 d . . . . .
H32A H 0.283017 -0.168698 0.573258 0.085 Uiso 1 1 calc R U . . .
H32B H 0.174543 -0.198747 0.616245 0.085 Uiso 1 1 calc R U . . .
H32C H 0.238836 -0.269136 0.566539 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2132(10) -0.1926(6) 0.4389(4) 0.155(5) Uani 1 1 d . . . . .
H33A H 0.278812 -0.154241 0.440283 0.186 Uiso 1 1 calc R U . . .
H33B H 0.236020 -0.255197 0.434929 0.186 Uiso 1 1 calc R U . . .
H33C H 0.167760 -0.176528 0.397027 0.186 Uiso 1 1 calc R U . . .
C34 C 0.0467(8) -0.2378(4) 0.5061(8) 0.167(6) Uani 1 1 d . . . . .
H34A H 0.000283 -0.221100 0.464882 0.200 Uiso 1 1 calc R U . . .
H34B H 0.069180 -0.300426 0.501366 0.200 Uiso 1 1 calc R U . . .
H34C H 0.004887 -0.230037 0.551072 0.200 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.905(4) . ?
Fe1 Cl1 2.2361(14) . ?
Fe1 P1 2.2884(13) . ?
Fe1 P2 2.2942(13) . ?
P1 C1 1.849(5) . ?
P1 C23 1.854(5) . ?
P1 C19 1.872(6) . ?
P2 C6 1.847(6) . ?
P2 C27 1.869(5) . ?
P2 C31 1.873(5) . ?
N1 C2 1.378(6) . ?
N1 C5 1.386(6) . ?
C1 C2 1.503(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.364(6) . ?
C3 C4 1.458(6) . ?
C3 C7 1.479(6) . ?
C4 C5 1.369(6) . ?
C4 C13 1.484(6) . ?
C5 C6 1.493(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.399(6) . ?
C7 C12 1.406(7) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.373(7) . ?
C13 C14 1.396(7) . ?
C14 C15 1.394(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.517(9) . ?
C19 C20 1.531(8) . ?
C19 C21 1.532(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.532(9) . ?
C23 C24 1.534(8) . ?
C23 C26 1.536(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 1.514(9) . ?
C27 C30 1.514(10) . ?
C27 C28 1.525(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.493(11) . ?
C31 C32 1.507(8) . ?
C31 C33 1.519(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N1 Fe1 Cl1 178.53(13) . . ?
N1 Fe1 P1 83.14(11) . . ?
Cl1 Fe1 P1 96.54(5) . . ?
N1 Fe1 P2 83.73(11) . . ?
Cl1 Fe1 P2 96.60(5) . . ?
P1 Fe1 P2 166.86(5) . . ?
C1 P1 C23 103.7(2) . . ?
C1 P1 C19 104.1(2) . . ?
C23 P1 C19 113.2(3) . . ?
C1 P1 Fe1 102.18(16) . . ?
C23 P1 Fe1 113.7(2) . . ?
C19 P1 Fe1 117.69(19) . . ?
C6 P2 C27 104.6(3) . . ?
C6 P2 C31 103.9(3) . . ?
C27 P2 C31 112.9(3) . . ?
C6 P2 Fe1 102.01(16) . . ?
C27 P2 Fe1 111.76(17) . . ?
C31 P2 Fe1 119.6(2) . . ?
C2 N1 C5 107.0(4) . . ?
C2 N1 Fe1 126.9(3) . . ?
C5 N1 Fe1 124.9(3) . . ?
C2 C1 P1 108.3(3) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 N1 110.5(4) . . ?
C3 C2 C1 132.3(4) . . ?
N1 C2 C1 117.3(4) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 C7 126.3(4) . . ?
C4 C3 C7 127.5(4) . . ?
C5 C4 C3 106.2(4) . . ?
C5 C4 C13 126.1(4) . . ?
C3 C4 C13 127.7(4) . . ?
C4 C5 N1 110.0(4) . . ?
C4 C5 C6 131.3(4) . . ?
N1 C5 C6 118.4(4) . . ?
C5 C6 P2 108.8(3) . . ?
C5 C6 H6A 109.9 . . ?
P2 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
P2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C12 117.4(4) . . ?
C8 C7 C3 121.1(4) . . ?
C12 C7 C3 121.5(4) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 121.7(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 118.3(5) . . ?
C18 C13 C4 121.8(4) . . ?
C14 C13 C4 119.9(4) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 121.2(5) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C22 C19 C20 110.3(6) . . ?
C22 C19 C21 108.4(5) . . ?
C20 C19 C21 109.2(5) . . ?
C22 C19 P1 104.4(4) . . ?
C20 C19 P1 110.4(4) . . ?
C21 C19 P1 114.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 107.4(5) . . ?
C25 C23 C26 109.3(6) . . ?
C24 C23 C26 109.6(5) . . ?
C25 C23 P1 103.5(4) . . ?
C24 C23 P1 111.2(4) . . ?
C26 C23 P1 115.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 106.7(8) . . ?
C29 C27 C28 110.5(6) . . ?
C30 C27 C28 107.5(6) . . ?
C29 C27 P2 105.1(4) . . ?
C30 C27 P2 111.0(5) . . ?
C28 C27 P2 115.7(4) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 108.6(6) . . ?
C34 C31 C33 109.8(8) . . ?
C32 C31 C33 108.9(6) . . ?
C34 C31 P2 111.0(5) . . ?
C32 C31 P2 114.6(4) . . ?
C33 C31 P2 103.8(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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C23 P1 C1 C2 -105.3(4) . . . . ?
C19 P1 C1 C2 136.1(4) . . . . ?
Fe1 P1 C1 C2 13.1(4) . . . . ?
C5 N1 C2 C3 1.4(5) . . . . ?
Fe1 N1 C2 C3 -166.9(3) . . . . ?
C5 N1 C2 C1 -179.4(4) . . . . ?
Fe1 N1 C2 C1 12.4(6) . . . . ?
P1 C1 C2 C3 162.8(5) . . . . ?
P1 C1 C2 N1 -16.3(5) . . . . ?
N1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
N1 C2 C3 C7 177.0(4) . . . . ?
C1 C2 C3 C7 -2.1(8) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C7 C3 C4 C5 -178.0(4) . . . . ?
C2 C3 C4 C13 -178.5(4) . . . . ?
C7 C3 C4 C13 4.1(7) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C13 C4 C5 N1 179.4(4) . . . . ?
C3 C4 C5 C6 -172.0(5) . . . . ?
C13 C4 C5 C6 6.0(9) . . . . ?
C2 N1 C5 C4 -1.7(5) . . . . ?
Fe1 N1 C5 C4 166.8(3) . . . . ?
C2 N1 C5 C6 172.6(4) . . . . ?
Fe1 N1 C5 C6 -18.8(6) . . . . ?
C4 C5 C6 P2 -173.8(4) . . . . ?
N1 C5 C6 P2 13.3(6) . . . . ?
C27 P2 C6 C5 -120.9(4) . . . . ?
C31 P2 C6 C5 120.5(5) . . . . ?
Fe1 P2 C6 C5 -4.4(5) . . . . ?
C2 C3 C7 C8 35.3(7) . . . . ?
C4 C3 C7 C8 -147.8(5) . . . . ?
C2 C3 C7 C12 -142.6(5) . . . . ?
C4 C3 C7 C12 34.4(7) . . . . ?
C12 C7 C8 C9 1.7(7) . . . . ?
C3 C7 C8 C9 -176.2(5) . . . . ?
C7 C8 C9 C10 -2.1(8) . . . . ?
C8 C9 C10 C11 1.4(8) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C11 C12 C7 0.2(8) . . . . ?
C8 C7 C12 C11 -0.8(7) . . . . ?
C3 C7 C12 C11 177.1(4) . . . . ?
C5 C4 C13 C18 60.7(7) . . . . ?
C3 C4 C13 C18 -121.8(5) . . . . ?
C5 C4 C13 C14 -119.7(5) . . . . ?
C3 C4 C13 C14 57.9(7) . . . . ?
C18 C13 C14 C15 -1.3(7) . . . . ?
C4 C13 C14 C15 179.1(5) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C18 -1.4(8) . . . . ?
C14 C13 C18 C17 0.7(7) . . . . ?
C4 C13 C18 C17 -179.7(4) . . . . ?
C16 C17 C18 C13 0.7(8) . . . . ?
C1 P1 C19 C22 -68.4(4) . . . . ?
C23 P1 C19 C22 179.7(4) . . . . ?
Fe1 P1 C19 C22 43.8(4) . . . . ?
C1 P1 C19 C20 173.1(5) . . . . ?
C23 P1 C19 C20 61.2(5) . . . . ?
Fe1 P1 C19 C20 -74.7(5) . . . . ?
C1 P1 C19 C21 49.7(5) . . . . ?
C23 P1 C19 C21 -62.2(5) . . . . ?
Fe1 P1 C19 C21 161.9(4) . . . . ?
C1 P1 C23 C25 62.3(4) . . . . ?
C19 P1 C23 C25 174.5(4) . . . . ?
Fe1 P1 C23 C25 -47.8(4) . . . . ?
C1 P1 C23 C24 177.4(5) . . . . ?
C19 P1 C23 C24 -70.4(5) . . . . ?
Fe1 P1 C23 C24 67.3(5) . . . . ?
C1 P1 C23 C26 -56.9(5) . . . . ?
C19 P1 C23 C26 55.3(5) . . . . ?
Fe1 P1 C23 C26 -167.1(4) . . . . ?
C6 P2 C27 C29 69.8(6) . . . . ?
C31 P2 C27 C29 -177.9(6) . . . . ?
Fe1 P2 C27 C29 -39.7(6) . . . . ?
C6 P2 C27 C30 -175.1(6) . . . . ?
C31 P2 C27 C30 -62.9(6) . . . . ?
Fe1 P2 C27 C30 75.3(6) . . . . ?
C6 P2 C27 C28 -52.3(5) . . . . ?
C31 P2 C27 C28 60.0(5) . . . . ?
Fe1 P2 C27 C28 -161.9(4) . . . . ?
C6 P2 C31 C34 178.4(7) . . . . ?
C27 P2 C31 C34 65.7(7) . . . . ?
Fe1 P2 C31 C34 -68.9(7) . . . . ?
C6 P2 C31 C32 54.9(6) . . . . ?
C27 P2 C31 C32 -57.8(6) . . . . ?
Fe1 P2 C31 C32 167.6(4) . . . . ?
C6 P2 C31 C33 -63.7(6) . . . . ?
C27 P2 C31 C33 -176.4(5) . . . . ?
Fe1 P2 C31 C33 49.1(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_FePh-PNPN2
_database_code_depnum_ccdc_archive 'CCDC 1552144'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H50 Fe N3 P2'
_chemical_formula_moiety         'C34 H50 Fe N3 P2'
_chemical_formula_weight         618.58
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.3469(15)
_cell_length_b                   12.4305(17)
_cell_length_c                   23.789(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3355.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6467
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324.00
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            32962
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7653
_reflns_number_gt                5280
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1119
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7653
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(15)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.96187(6) 0.88283(6) 0.84813(3) 0.0310(2) Uani 1 1 d . . . . .
P1 P 1.13918(12) 0.86232(11) 0.80683(6) 0.0310(3) Uani 1 1 d . . . . .
P2 P 0.76885(11) 0.88998(13) 0.86916(5) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.9048(3) 0.8723(4) 0.77216(16) 0.0318(10) Uani 1 1 d . . . . .
N2 N 1.0134(4) 0.9004(5) 0.9179(2) 0.0500(13) Uani 1 1 d . . . . .
N3 N 1.0444(5) 0.9144(6) 0.9622(2) 0.0724(19) Uani 1 1 d . . . . .
C1 C 0.6981(4) 0.9007(5) 0.7989(2) 0.0386(14) Uani 1 1 d . . . . .
H1A H 0.632083 0.851382 0.796353 0.046 Uiso 1 1 calc R U . . .
H1B H 0.669148 0.973196 0.792930 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7888(4) 0.8732(5) 0.75520(19) 0.0291(11) Uani 1 1 d . . . . .
C3 C 0.7812(4) 0.8629(4) 0.69703(19) 0.0273(10) Uani 1 1 d . . . . .
C4 C 0.9016(4) 0.8569(4) 0.6772(2) 0.0300(12) Uani 1 1 d . . . . .
C5 C 0.9733(4) 0.8614(4) 0.72412(18) 0.0303(11) Uani 1 1 d . . . . .
C6 C 1.1036(5) 0.8483(5) 0.7309(2) 0.0393(14) Uani 1 1 d . . . . .
H6A H 1.144819 0.902770 0.709331 0.047 Uiso 1 1 calc R U . . .
H6B H 1.127933 0.778068 0.717426 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6711(4) 0.8679(4) 0.66448(18) 0.0305(11) Uani 1 1 d . . . . .
C8 C 0.5698(5) 0.8138(5) 0.6822(2) 0.0393(14) Uani 1 1 d . . . . .
H8 H 0.573792 0.769887 0.713779 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4632(5) 0.8237(5) 0.6538(2) 0.0471(14) Uani 1 1 d . . . . .
H9 H 0.397387 0.786274 0.666386 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4547(5) 0.8887(6) 0.6071(2) 0.0478(15) Uani 1 1 d . . . . .
H10 H 0.382873 0.897692 0.588865 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5541(5) 0.9402(5) 0.5879(2) 0.0437(14) Uani 1 1 d . . . . .
H11 H 0.549746 0.983377 0.556070 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6610(5) 0.9282(5) 0.6156(2) 0.0341(13) Uani 1 1 d . . . . .
H12 H 0.727735 0.961505 0.600973 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9445(5) 0.8393(4) 0.61940(19) 0.0308(12) Uani 1 1 d . . . . .
C14 C 0.8957(5) 0.7602(5) 0.5842(2) 0.0408(14) Uani 1 1 d . . . . .
H14 H 0.830014 0.721937 0.596345 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9428(6) 0.7379(5) 0.5321(2) 0.0511(17) Uani 1 1 d . . . . .
H15 H 0.908859 0.684963 0.509741 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0394(6) 0.7933(6) 0.5129(2) 0.0543(18) Uani 1 1 d . . . . .
H16 H 1.072507 0.776215 0.478256 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0873(5) 0.8746(6) 0.5453(2) 0.0517(17) Uani 1 1 d . . . . .
H17 H 1.150569 0.914530 0.531838 0.062 Uiso 1 1 calc R U . . .
C18 C 1.0407(5) 0.8964(5) 0.5980(2) 0.0413(13) Uani 1 1 d . . . . .
H18 H 1.074392 0.950461 0.619689 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7097(5) 0.7621(6) 0.9000(3) 0.0486(16) Uani 1 1 d . . . . .
C20 C 0.5793(6) 0.7639(7) 0.9144(3) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.534777 0.782907 0.881520 0.084 Uiso 1 1 calc R U . . .
H20B H 0.555371 0.694052 0.927241 0.084 Uiso 1 1 calc R U . . .
H20C H 0.565255 0.815969 0.943430 0.084 Uiso 1 1 calc R U . . .
C21 C 0.7817(6) 0.7317(7) 0.9526(3) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.864051 0.730593 0.943349 0.083 Uiso 1 1 calc R U . . .
H21B H 0.767904 0.783669 0.981694 0.083 Uiso 1 1 calc R U . . .
H21C H 0.758019 0.661752 0.965506 0.083 Uiso 1 1 calc R U . . .
C22 C 0.7314(7) 0.6747(6) 0.8552(3) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.813680 0.672778 0.845801 0.086 Uiso 1 1 calc R U . . .
H22B H 0.707838 0.605911 0.869741 0.086 Uiso 1 1 calc R U . . .
H22C H 0.686268 0.690867 0.822137 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7164(5) 1.0130(5) 0.9069(2) 0.0455(16) Uani 1 1 d . . . . .
C24 C 0.7410(7) 1.0062(7) 0.9701(3) 0.076(3) Uani 1 1 d . . . . .
H24A H 0.696119 0.948390 0.986116 0.092 Uiso 1 1 calc R U . . .
H24B H 0.823495 0.993334 0.976121 0.092 Uiso 1 1 calc R U . . .
H24C H 0.718947 1.072734 0.987723 0.092 Uiso 1 1 calc R U . . .
C25 C 0.5836(5) 1.0389(6) 0.8979(3) 0.059(2) Uani 1 1 d . . . . .
H25A H 0.567319 1.043308 0.858389 0.071 Uiso 1 1 calc R U . . .
H25B H 0.536505 0.983022 0.914374 0.071 Uiso 1 1 calc R U . . .
H25C H 0.565087 1.106392 0.915441 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7888(6) 1.1060(6) 0.8817(3) 0.069(2) Uani 1 1 d . . . . .
H26A H 0.773707 1.110628 0.842027 0.083 Uiso 1 1 calc R U . . .
H26B H 0.766636 1.172322 0.899404 0.083 Uiso 1 1 calc R U . . .
H26C H 0.871184 1.092922 0.887802 0.083 Uiso 1 1 calc R U . . .
C27 C 1.2128(5) 0.7324(5) 0.8255(2) 0.0380(13) Uani 1 1 d . . . . .
C28 C 1.3205(5) 0.7016(5) 0.7902(3) 0.0499(16) Uani 1 1 d . . . . .
H28A H 1.381307 0.754383 0.795331 0.060 Uiso 1 1 calc R U . . .
H28B H 1.348941 0.632430 0.801935 0.060 Uiso 1 1 calc R U . . .
H28C H 1.298737 0.698686 0.751233 0.060 Uiso 1 1 calc R U . . .
C29 C 1.2475(6) 0.7330(5) 0.8881(2) 0.0507(17) Uani 1 1 d . . . . .
H29A H 1.180336 0.752274 0.910417 0.061 Uiso 1 1 calc R U . . .
H29B H 1.274469 0.662707 0.898742 0.061 Uiso 1 1 calc R U . . .
H29C H 1.309443 0.784378 0.894017 0.061 Uiso 1 1 calc R U . . .
C30 C 1.1173(6) 0.6470(5) 0.8165(3) 0.064(2) Uani 1 1 d . . . . .
H30A H 1.048957 0.665067 0.838333 0.076 Uiso 1 1 calc R U . . .
H30B H 1.096436 0.644310 0.777406 0.076 Uiso 1 1 calc R U . . .
H30C H 1.146640 0.578054 0.828107 0.076 Uiso 1 1 calc R U . . .
C31 C 1.2371(5) 0.9839(5) 0.8090(3) 0.0390(13) Uani 1 1 d . . . . .
C32 C 1.3462(5) 0.9787(5) 0.7718(3) 0.0514(17) Uani 1 1 d . . . . .
H32A H 1.396232 0.921128 0.784269 0.062 Uiso 1 1 calc R U . . .
H32B H 1.322901 0.966045 0.733590 0.062 Uiso 1 1 calc R U . . .
H32C H 1.388213 1.045538 0.774170 0.062 Uiso 1 1 calc R U . . .
C33 C 1.2755(6) 1.0071(5) 0.8701(3) 0.0537(17) Uani 1 1 d . . . . .
H33A H 1.207208 1.010482 0.893829 0.064 Uiso 1 1 calc R U . . .
H33B H 1.326665 0.950658 0.882923 0.064 Uiso 1 1 calc R U . . .
H33C H 1.316636 1.074527 0.871504 0.064 Uiso 1 1 calc R U . . .
C34 C 1.1560(6) 1.0754(5) 0.7897(3) 0.0550(17) Uani 1 1 d . . . . .
H34A H 1.087582 1.077959 0.813404 0.066 Uiso 1 1 calc R U . . .
H34B H 1.197497 1.142581 0.792100 0.066 Uiso 1 1 calc R U . . .
H34C H 1.132185 1.063087 0.751520 0.066 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.924(4) . ?
Fe1 N2 1.773(5) . ?
Fe1 P2 2.2483(15) . ?
Fe1 P1 2.2534(15) . ?
P1 C6 1.859(5) . ?
P1 C27 1.871(6) . ?
P1 C31 1.876(6) . ?
P2 C1 1.860(5) . ?
P2 C23 1.871(6) . ?
P2 C19 1.875(7) . ?
N1 C2 1.377(6) . ?
N1 C5 1.389(6) . ?
N3 N2 1.124(6) . ?
C1 C2 1.501(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.392(6) . ?
C3 C4 1.446(7) . ?
C3 C7 1.471(7) . ?
C4 C5 1.382(6) . ?
C4 C13 1.476(6) . ?
C5 C6 1.496(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.388(7) . ?
C7 C8 1.397(7) . ?
C8 C9 1.391(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.398(8) . ?
C13 C14 1.405(8) . ?
C14 C15 1.378(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.519(9) . ?
C19 C21 1.541(9) . ?
C19 C22 1.543(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.531(9) . ?
C23 C26 1.540(10) . ?
C23 C25 1.555(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.531(8) . ?
C27 C30 1.532(8) . ?
C27 C29 1.540(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.523(8) . ?
C31 C34 1.534(8) . ?
C31 C33 1.545(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
N1 Fe1 N2 176.8(2) . . ?
N1 Fe1 P2 83.33(12) . . ?
N2 Fe1 P2 96.21(16) . . ?
N1 Fe1 P1 83.29(13) . . ?
N2 Fe1 P1 97.33(16) . . ?
P2 Fe1 P1 166.21(6) . . ?
C6 P1 C27 104.3(3) . . ?
C6 P1 C31 103.4(3) . . ?
C27 P1 C31 115.1(3) . . ?
C6 P1 Fe1 103.91(18) . . ?
C27 P1 Fe1 113.12(19) . . ?
C31 P1 Fe1 115.18(18) . . ?
C1 P2 C23 103.7(3) . . ?
C1 P2 C19 105.0(3) . . ?
C23 P2 C19 113.0(3) . . ?
C1 P2 Fe1 102.88(17) . . ?
C23 P2 Fe1 116.7(2) . . ?
C19 P2 Fe1 113.7(2) . . ?
C2 N1 C5 107.1(4) . . ?
C2 N1 Fe1 126.6(3) . . ?
C5 N1 Fe1 126.2(3) . . ?
N3 N2 Fe1 178.0(6) . . ?
C2 C1 P2 108.1(3) . . ?
C2 C1 H1A 110.1 . . ?
P2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C3 110.4(4) . . ?
N1 C2 C1 117.0(4) . . ?
C3 C2 C1 131.8(4) . . ?
C2 C3 C4 105.7(4) . . ?
C2 C3 C7 124.8(4) . . ?
C4 C3 C7 129.2(4) . . ?
C5 C4 C3 106.9(4) . . ?
C5 C4 C13 124.3(4) . . ?
C3 C4 C13 128.5(4) . . ?
C4 C5 N1 109.8(4) . . ?
C4 C5 C6 131.7(5) . . ?
N1 C5 C6 118.4(4) . . ?
C5 C6 P1 108.0(4) . . ?
C5 C6 H6A 110.1 . . ?
P1 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
P1 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C12 C7 C8 116.4(5) . . ?
C12 C7 C3 122.3(5) . . ?
C8 C7 C3 121.3(4) . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.8(5) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C18 C13 C14 116.5(5) . . ?
C18 C13 C4 121.5(5) . . ?
C14 C13 C4 122.0(5) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.9(6) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 C21 109.8(5) . . ?
C20 C19 C22 108.8(6) . . ?
C21 C19 C22 107.7(6) . . ?
C20 C19 P2 115.1(5) . . ?
C21 C19 P2 109.6(5) . . ?
C22 C19 P2 105.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 109.1(6) . . ?
C24 C23 C25 108.9(5) . . ?
C26 C23 C25 107.9(6) . . ?
C24 C23 P2 111.6(5) . . ?
C26 C23 P2 104.8(4) . . ?
C25 C23 P2 114.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C30 108.3(5) . . ?
C28 C27 C29 109.0(5) . . ?
C30 C27 C29 108.6(5) . . ?
C28 C27 P1 116.2(4) . . ?
C30 C27 P1 104.5(4) . . ?
C29 C27 P1 109.8(4) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 110.2(5) . . ?
C32 C31 C33 108.9(5) . . ?
C34 C31 C33 108.2(5) . . ?
C32 C31 P1 115.5(4) . . ?
C34 C31 P1 103.6(4) . . ?
C33 C31 P1 110.1(4) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C23 P2 C1 C2 135.9(4) . . . . ?
C19 P2 C1 C2 -105.3(4) . . . . ?
Fe1 P2 C1 C2 13.9(4) . . . . ?
C5 N1 C2 C3 0.0(6) . . . . ?
Fe1 N1 C2 C3 -179.4(4) . . . . ?
C5 N1 C2 C1 -171.2(5) . . . . ?
Fe1 N1 C2 C1 9.4(8) . . . . ?
P2 C1 C2 N1 -15.2(7) . . . . ?
P2 C1 C2 C3 175.9(5) . . . . ?
N1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 168.7(6) . . . . ?
N1 C2 C3 C7 -175.8(5) . . . . ?
C1 C2 C3 C7 -6.3(10) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C7 C3 C4 C5 176.0(5) . . . . ?
C2 C3 C4 C13 176.1(5) . . . . ?
C7 C3 C4 C13 -9.2(9) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C13 C4 C5 N1 -176.4(5) . . . . ?
C3 C4 C5 C6 173.4(6) . . . . ?
C13 C4 C5 C6 -1.7(10) . . . . ?
C2 N1 C5 C4 0.8(6) . . . . ?
Fe1 N1 C5 C4 -179.7(4) . . . . ?
C2 N1 C5 C6 -174.7(5) . . . . ?
Fe1 N1 C5 C6 4.8(8) . . . . ?
C4 C5 C6 P1 -179.0(5) . . . . ?
N1 C5 C6 P1 -4.7(7) . . . . ?
C27 P1 C6 C5 121.7(4) . . . . ?
C31 P1 C6 C5 -117.6(4) . . . . ?
Fe1 P1 C6 C5 3.0(5) . . . . ?
C2 C3 C7 C12 134.1(6) . . . . ?
C4 C3 C7 C12 -39.6(8) . . . . ?
C2 C3 C7 C8 -44.3(8) . . . . ?
C4 C3 C7 C8 141.9(6) . . . . ?
C12 C7 C8 C9 -2.9(8) . . . . ?
C3 C7 C8 C9 175.6(5) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C8 C9 C10 C11 2.4(9) . . . . ?
C9 C10 C11 C12 -1.0(9) . . . . ?
C8 C7 C12 C11 4.3(8) . . . . ?
C3 C7 C12 C11 -174.2(5) . . . . ?
C10 C11 C12 C7 -2.5(9) . . . . ?
C5 C4 C13 C18 -46.9(8) . . . . ?
C3 C4 C13 C18 139.1(6) . . . . ?
C5 C4 C13 C14 129.2(6) . . . . ?
C3 C4 C13 C14 -44.8(8) . . . . ?
C18 C13 C14 C15 2.0(8) . . . . ?
C4 C13 C14 C15 -174.3(5) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C14 C15 C16 C17 -2.2(10) . . . . ?
C15 C16 C17 C18 2.9(9) . . . . ?
C16 C17 C18 C13 -1.0(9) . . . . ?
C14 C13 C18 C17 -1.4(8) . . . . ?
C4 C13 C18 C17 175.0(5) . . . . ?
C1 P2 C19 C20 -67.9(6) . . . . ?
C23 P2 C19 C20 44.4(6) . . . . ?
Fe1 P2 C19 C20 -179.6(4) . . . . ?
C1 P2 C19 C21 167.8(5) . . . . ?
C23 P2 C19 C21 -79.9(5) . . . . ?
Fe1 P2 C19 C21 56.1(5) . . . . ?
C1 P2 C19 C22 52.0(5) . . . . ?
C23 P2 C19 C22 164.3(4) . . . . ?
Fe1 P2 C19 C22 -59.7(5) . . . . ?
C1 P2 C23 C24 166.5(5) . . . . ?
C19 P2 C23 C24 53.4(6) . . . . ?
Fe1 P2 C23 C24 -81.2(5) . . . . ?
C1 P2 C23 C26 -75.5(5) . . . . ?
C19 P2 C23 C26 171.4(4) . . . . ?
Fe1 P2 C23 C26 36.8(5) . . . . ?
C1 P2 C23 C25 42.4(6) . . . . ?
C19 P2 C23 C25 -70.7(5) . . . . ?
Fe1 P2 C23 C25 154.7(4) . . . . ?
C6 P1 C27 C28 55.6(5) . . . . ?
C31 P1 C27 C28 -56.9(5) . . . . ?
Fe1 P1 C27 C28 167.8(4) . . . . ?
C6 P1 C27 C30 -63.7(5) . . . . ?
C31 P1 C27 C30 -176.2(4) . . . . ?
Fe1 P1 C27 C30 48.5(4) . . . . ?
C6 P1 C27 C29 180.0(4) . . . . ?
C31 P1 C27 C29 67.5(5) . . . . ?
Fe1 P1 C27 C29 -67.8(4) . . . . ?
C6 P1 C31 C32 -56.0(5) . . . . ?
C27 P1 C31 C32 57.0(5) . . . . ?
Fe1 P1 C31 C32 -168.6(4) . . . . ?
C6 P1 C31 C34 64.6(4) . . . . ?
C27 P1 C31 C34 177.6(4) . . . . ?
Fe1 P1 C31 C34 -48.0(4) . . . . ?
C6 P1 C31 C33 -179.9(4) . . . . ?
C27 P1 C31 C33 -66.9(5) . . . . ?
Fe1 P1 C31 C33 67.5(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_20170619FeMePNPHN2BArF42nd
_database_code_depnum_ccdc_archive 'CCDC 1565342'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C116 H128 B2 F48 Fe2 N4 O P4'
_chemical_formula_moiety         'C116 H128 B2 F48 Fe2 N4 O P4'
_chemical_formula_weight         2763.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.6593(3)
_cell_length_b                   19.7786(6)
_cell_length_c                   25.3257(7)
_cell_angle_alpha                71.984(5)
_cell_angle_beta                 88.405(6)
_cell_angle_gamma                81.675(6)
_cell_volume                     6437.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46625
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2828.00
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.925

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            62882
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             29200
_reflns_number_gt                18866
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1650
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29200
_refine_ls_number_parameters     1599
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+24.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.007
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.04289(5) 0.70577(3) 0.24758(3) 0.03592(15) Uani 1 1 d . . . . .
Fe2 Fe 0.02642(5) 0.93899(3) 0.26650(3) 0.03543(15) Uani 1 1 d . . . . .
P1 P -0.10024(9) 0.66265(6) 0.29690(5) 0.0425(3) Uani 1 1 d . . . . .
P2 P 0.19073(8) 0.67205(6) 0.20226(5) 0.0381(3) Uani 1 1 d . . . . .
P3 P -0.06555(8) 1.02320(6) 0.18806(5) 0.0349(2) Uani 1 1 d . . . . .
P4 P 0.09491(10) 0.91592(6) 0.35811(5) 0.0425(3) Uani 1 1 d . . . . .
F1 F 0.3524(3) 0.00636(18) 0.17173(14) 0.0769(10) Uani 1 1 d . . . . .
F2 F 0.5008(3) -0.02975(18) 0.1978(2) 0.1062(15) Uani 1 1 d . . . . .
F3 F 0.3957(3) 0.00018(18) 0.25264(13) 0.0848(11) Uani 1 1 d . . . . .
F4 F 0.4789(6) 0.2194(4) 0.2789(2) 0.198(4) Uani 1 1 d . . . . .
F5 F 0.6086(3) 0.2318(4) 0.2415(3) 0.169(3) Uani 1 1 d . . . . .
F6 F 0.4937(6) 0.3049(3) 0.2148(2) 0.186(3) Uani 1 1 d . . . . .
F7 F 0.8091(3) 0.2864(3) 0.0625(3) 0.215(4) Uani 1 1 d . . . . .
F8 F 0.8064(4) 0.3926(3) 0.0386(3) 0.178(3) Uani 1 1 d . . . . .
F9 F 0.8429(3) 0.3422(4) -0.0144(2) 0.171(3) Uani 1 1 d . . . . .
F10 F 0.5566(4) 0.5388(3) -0.1117(3) 0.191(3) Uani 1 1 d . . . . .
F11 F 0.4559(4) 0.4869(2) -0.13352(16) 0.1100(16) Uani 1 1 d . . . . .
F12 F 0.4233(5) 0.5282(2) -0.07015(17) 0.158(3) Uani 1 1 d . . . . .
F13 F 0.0658(5) 0.3999(4) 0.0811(5) 0.254(5) Uani 1 1 d . . . . .
F14 F 0.1992(4) 0.4244(3) 0.0892(2) 0.156(3) Uani 1 1 d . . . . .
F15 F 0.1257(6) 0.4625(3) 0.0191(2) 0.201(4) Uani 1 1 d . . . . .
F16 F 0.0101(2) 0.2168(2) -0.0018(2) 0.1083(16) Uani 1 1 d . . . . .
F17 F 0.1124(3) 0.2069(2) -0.06284(15) 0.0945(13) Uani 1 1 d . . . . .
F18 F 0.1276(3) 0.13125(18) 0.01531(18) 0.0977(14) Uani 1 1 d . . . . .
F19 F 0.4892(3) 0.1744(2) -0.19066(14) 0.0959(13) Uani 1 1 d . . . . .
F20 F 0.4000(4) 0.2562(2) -0.17150(16) 0.128(2) Uani 1 1 d . . . . .
F21 F 0.3558(4) 0.1551(3) -0.15307(17) 0.157(3) Uani 1 1 d . . . . .
F22 F 0.75205(19) 0.03059(16) -0.02480(15) 0.0678(9) Uani 1 1 d . . . . .
F23 F 0.6430(2) -0.03506(15) -0.02726(15) 0.0714(10) Uani 1 1 d . . . . .
F24 F 0.6705(2) -0.01186(16) 0.04708(13) 0.0677(9) Uani 1 1 d . . . . .
F25 F 0.6167(2) 0.3530(2) 0.57226(18) 0.0935(13) Uani 1 1 d . . . . .
F26 F 0.5466(2) 0.44175(18) 0.59508(14) 0.0706(9) Uani 1 1 d . . . . .
F27 F 0.5088(3) 0.3372(3) 0.63344(15) 0.1200(18) Uani 1 1 d . . . . .
F28 F 0.1364(2) 0.5072(2) 0.49162(15) 0.0793(10) Uani 1 1 d . . . . .
F29 F 0.2382(3) 0.57321(17) 0.50509(14) 0.0733(9) Uani 1 1 d . . . . .
F30 F 0.2230(2) 0.56155(16) 0.42412(12) 0.0611(8) Uani 1 1 d . . . . .
F31 F -0.0088(3) 0.2455(3) 0.4433(3) 0.164(3) Uani 1 1 d . . . . .
F32 F -0.0080(4) 0.3400(4) 0.4627(2) 0.160(3) Uani 1 1 d . . . . .
F33 F -0.0743(3) 0.3424(3) 0.38894(19) 0.1109(15) Uani 1 1 d . . . . .
F34 F 0.1331(3) 0.4313(2) 0.22639(14) 0.0996(13) Uani 1 1 d . . . . .
F35 F 0.1843(5) 0.3262(2) 0.22822(16) 0.150(2) Uani 1 1 d . . . . .
F36 F 0.2837(4) 0.3972(3) 0.23083(15) 0.1226(18) Uani 1 1 d . . . . .
F37 F 0.5949(6) 0.4842(3) 0.3383(3) 0.220(4) Uani 1 1 d . . . . .
F38 F 0.5784(5) 0.4587(3) 0.2678(3) 0.194(4) Uani 1 1 d . . . . .
F39 F 0.7131(3) 0.4374(2) 0.3031(2) 0.1105(15) Uani 1 1 d . . . . .
F40 F 0.7649(3) 0.1774(2) 0.34049(19) 0.1060(14) Uani 1 1 d . . . . .
F41 F 0.6597(3) 0.1158(2) 0.38294(19) 0.1066(14) Uani 1 1 d . . . . .
F42 F 0.7628(4) 0.1472(3) 0.4282(2) 0.145(2) Uani 1 1 d . . . . .
F43 F 0.2382(4) 0.0335(4) 0.4581(3) 0.174(3) Uani 1 1 d . . . . .
F44 F 0.3691(4) 0.0404(2) 0.41540(19) 0.1156(17) Uani 1 1 d . . . . .
F45 F 0.3717(5) -0.0377(2) 0.49122(19) 0.153(2) Uani 1 1 d . . . . .
F46 F 0.4555(6) 0.0201(3) 0.65447(18) 0.182(3) Uani 1 1 d . . . . .
F47 F 0.4875(9) 0.1164(5) 0.6459(2) 0.294(7) Uani 1 1 d . . . . .
F48 F 0.3622(8) 0.0960(6) 0.6634(2) 0.294(7) Uani 1 1 d . . . . .
O1 O 0.9082(6) 0.3232(5) 0.2546(3) 0.167(3) Uiso 1 1 d . . . . .
N1 N -0.0196(3) 0.67561(19) 0.18783(15) 0.0375(8) Uani 1 1 d . . . . .
N2 N 0.1165(3) 1.0161(2) 0.24952(15) 0.0429(9) Uani 1 1 d . . . . .
N3 N 0.0414(3) 0.7961(2) 0.24925(15) 0.0385(8) Uani 1 1 d . . . . .
N4 N 0.0397(3) 0.8532(2) 0.25397(15) 0.0390(8) Uani 1 1 d . . . . .
C1 C -0.1644(5) 0.6425(4) 0.2416(3) 0.086(2) Uani 1 1 d . . . . .
H1A H -0.162316 0.589811 0.251607 0.103 Uiso 1 1 calc R U . . .
H1B H -0.234717 0.664042 0.240254 0.103 Uiso 1 1 calc R U . . .
C2 C -0.1228(3) 0.6689(3) 0.1852(2) 0.0477(12) Uani 1 1 d . . . . .
H2 H -0.159352 0.717712 0.166271 0.057 Uiso 1 1 calc R U . . .
C3 C -0.1294(4) 0.6234(3) 0.1486(2) 0.0471(11) Uani 1 1 d . . . . .
C4 C -0.0380(3) 0.6030(2) 0.13390(18) 0.0411(10) Uani 1 1 d . . . . .
C5 C 0.0282(3) 0.6364(2) 0.1594(2) 0.0431(11) Uani 1 1 d . . . . .
C6 C 0.1378(3) 0.6204(2) 0.16257(18) 0.0388(10) Uani 1 1 d . . . . .
H6A H 0.164408 0.632838 0.124554 0.047 Uiso 1 1 calc R U . . .
H6B H 0.157880 0.568390 0.180829 0.047 Uiso 1 1 calc R U . . .
C7 C -0.2255(4) 0.6074(4) 0.1324(3) 0.0779(19) Uani 1 1 d . . . . .
H7A H -0.262026 0.586242 0.165888 0.093 Uiso 1 1 calc R U . . .
H7B H -0.213104 0.573549 0.110951 0.093 Uiso 1 1 calc R U . . .
H7C H -0.264691 0.652017 0.109733 0.093 Uiso 1 1 calc R U . . .
C8 C -0.0034(4) 0.5535(3) 0.1010(2) 0.0511(12) Uani 1 1 d . . . . .
H8A H 0.031158 0.579116 0.068097 0.061 Uiso 1 1 calc R U . . .
H8B H -0.060532 0.536357 0.089346 0.061 Uiso 1 1 calc R U . . .
H8C H 0.041735 0.512410 0.123888 0.061 Uiso 1 1 calc R U . . .
C9 C -0.0771(5) 0.5733(3) 0.3511(3) 0.087(2) Uani 1 1 d . . . . .
C10 C -0.0350(7) 0.5839(5) 0.4033(4) 0.192(7) Uani 1 1 d . . . . .
H10A H 0.019688 0.612165 0.392860 0.231 Uiso 1 1 calc R U . . .
H10B H -0.010847 0.536915 0.429798 0.231 Uiso 1 1 calc R U . . .
H10C H -0.087144 0.609256 0.420371 0.231 Uiso 1 1 calc R U . . .
C11 C 0.0016(10) 0.5292(4) 0.3291(7) 0.304(12) Uani 1 1 d . . . . .
H11A H -0.025198 0.518057 0.297768 0.365 Uiso 1 1 calc R U . . .
H11B H 0.024597 0.484435 0.358441 0.365 Uiso 1 1 calc R U . . .
H11C H 0.057204 0.556177 0.316608 0.365 Uiso 1 1 calc R U . . .
C12 C -0.1670(5) 0.5341(3) 0.3675(3) 0.0756(18) Uani 1 1 d . . . . .
H12A H -0.147094 0.487533 0.395466 0.091 Uiso 1 1 calc R U . . .
H12B H -0.194140 0.526690 0.334606 0.091 Uiso 1 1 calc R U . . .
H12C H -0.217397 0.563046 0.382776 0.091 Uiso 1 1 calc R U . . .
C13 C -0.1932(4) 0.7271(3) 0.3190(2) 0.0508(12) Uani 1 1 d . . . . .
C14 C -0.1479(5) 0.7553(6) 0.3586(4) 0.141(4) Uani 1 1 d . . . . .
H14A H -0.139112 0.718271 0.394924 0.169 Uiso 1 1 calc R U . . .
H14B H -0.191263 0.797645 0.362309 0.169 Uiso 1 1 calc R U . . .
H14C H -0.083454 0.768830 0.345001 0.169 Uiso 1 1 calc R U . . .
C15 C -0.2168(5) 0.7906(4) 0.2651(3) 0.108(3) Uani 1 1 d . . . . .
H15A H -0.258873 0.830214 0.273648 0.130 Uiso 1 1 calc R U . . .
H15B H -0.251549 0.774938 0.238531 0.130 Uiso 1 1 calc R U . . .
H15C H -0.155069 0.806734 0.248839 0.130 Uiso 1 1 calc R U . . .
C16 C -0.2892(4) 0.7012(4) 0.3399(3) 0.0775(19) Uani 1 1 d . . . . .
H16A H -0.337199 0.741779 0.342768 0.093 Uiso 1 1 calc R U . . .
H16B H -0.278311 0.665088 0.376502 0.093 Uiso 1 1 calc R U . . .
H16C H -0.314936 0.679793 0.313955 0.093 Uiso 1 1 calc R U . . .
C17 C 0.3009(4) 0.6084(3) 0.2391(2) 0.0607(15) Uani 1 1 d . . . . .
C18 C 0.2589(5) 0.5541(3) 0.2882(2) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.226033 0.578959 0.313303 0.098 Uiso 1 1 calc R U . . .
H18B H 0.312897 0.517712 0.308324 0.098 Uiso 1 1 calc R U . . .
H18C H 0.211010 0.530764 0.274542 0.098 Uiso 1 1 calc R U . . .
C19 C 0.3693(5) 0.6486(4) 0.2615(3) 0.090(2) Uani 1 1 d . . . . .
H19A H 0.401694 0.680141 0.230517 0.108 Uiso 1 1 calc R U . . .
H19B H 0.419550 0.613845 0.286410 0.108 Uiso 1 1 calc R U . . .
H19C H 0.330250 0.677473 0.282069 0.108 Uiso 1 1 calc R U . . .
C20 C 0.3621(4) 0.5680(4) 0.2030(3) 0.0771(19) Uani 1 1 d . . . . .
H20A H 0.415883 0.534115 0.225608 0.093 Uiso 1 1 calc R U . . .
H20B H 0.389902 0.602598 0.171853 0.093 Uiso 1 1 calc R U . . .
H20C H 0.319212 0.541703 0.188770 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2291(3) 0.7513(3) 0.1468(2) 0.0451(11) Uani 1 1 d . . . . .
C22 C 0.2576(4) 0.8062(3) 0.1734(2) 0.0561(13) Uani 1 1 d . . . . .
H22A H 0.271285 0.849432 0.144137 0.067 Uiso 1 1 calc R U . . .
H22B H 0.316787 0.785132 0.197016 0.067 Uiso 1 1 calc R U . . .
H22C H 0.202883 0.819099 0.195935 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3141(4) 0.7323(3) 0.1108(2) 0.0625(15) Uani 1 1 d . . . . .
H23A H 0.375101 0.714916 0.133412 0.075 Uiso 1 1 calc R U . . .
H23B H 0.323442 0.775121 0.079962 0.075 Uiso 1 1 calc R U . . .
H23C H 0.298296 0.694736 0.096127 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1385(4) 0.7867(3) 0.1087(2) 0.0534(13) Uani 1 1 d . . . . .
H24A H 0.121778 0.753661 0.089531 0.064 Uiso 1 1 calc R U . . .
H24B H 0.153473 0.831025 0.081249 0.064 Uiso 1 1 calc R U . . .
H24C H 0.082342 0.798033 0.130940 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0076(3) 1.0992(2) 0.1753(2) 0.0458(11) Uani 1 1 d . . . . .
H25A H 0.008912 1.123879 0.134856 0.055 Uiso 1 1 calc R U . . .
H25B H -0.025360 1.134197 0.193160 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1135(4) 1.0743(2) 0.1977(2) 0.0488(12) Uani 1 1 d . . . . .
H26 H 0.152956 1.055571 0.170031 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1666(4) 1.1295(2) 0.2098(2) 0.0466(11) Uani 1 1 d . . . . .
C28 C 0.1955(3) 1.1051(2) 0.26308(19) 0.0444(11) Uani 1 1 d . . . . .
C29 C 0.1635(4) 1.0345(3) 0.28631(19) 0.0463(11) Uani 1 1 d . . . . .
C30 C 0.1723(4) 0.9894(2) 0.34485(19) 0.0528(13) Uani 1 1 d . . . . .
H30A H 0.150994 1.019515 0.369057 0.063 Uiso 1 1 calc R U . . .
H30B H 0.242416 0.968476 0.354076 0.063 Uiso 1 1 calc R U . . .
C31 C 0.1820(4) 1.1978(3) 0.1661(2) 0.0592(14) Uani 1 1 d . . . . .
H31A H 0.227436 1.222307 0.180488 0.071 Uiso 1 1 calc R U . . .
H31B H 0.118349 1.229026 0.156147 0.071 Uiso 1 1 calc R U . . .
H31C H 0.210196 1.186939 0.133194 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2500(4) 1.1399(3) 0.2961(2) 0.0568(14) Uani 1 1 d . . . . .
H32A H 0.206469 1.151244 0.324565 0.068 Uiso 1 1 calc R U . . .
H32B H 0.270327 1.184208 0.271294 0.068 Uiso 1 1 calc R U . . .
H32C H 0.308721 1.106879 0.314030 0.068 Uiso 1 1 calc R U . . .
C33 C -0.0565(3) 0.9982(3) 0.12252(19) 0.0438(11) Uani 1 1 d . . . . .
C34 C 0.0547(4) 0.9823(3) 0.1121(2) 0.0556(13) Uani 1 1 d . . . . .
H34A H 0.063833 0.962350 0.081036 0.067 Uiso 1 1 calc R U . . .
H34B H 0.087317 0.947534 0.145512 0.067 Uiso 1 1 calc R U . . .
H34C H 0.083923 1.026872 0.102976 0.067 Uiso 1 1 calc R U . . .
C35 C -0.1036(4) 1.0577(3) 0.0713(2) 0.0595(14) Uani 1 1 d . . . . .
H35A H -0.175724 1.063911 0.074733 0.071 Uiso 1 1 calc R U . . .
H35B H -0.085771 1.044242 0.037753 0.071 Uiso 1 1 calc R U . . .
H35C H -0.079285 1.102835 0.068708 0.071 Uiso 1 1 calc R U . . .
C36 C -0.1023(4) 0.9297(3) 0.1299(2) 0.0539(13) Uani 1 1 d . . . . .
H36A H -0.089126 0.913663 0.097134 0.065 Uiso 1 1 calc R U . . .
H36B H -0.173920 0.939581 0.134392 0.065 Uiso 1 1 calc R U . . .
H36C H -0.073166 0.892048 0.162950 0.065 Uiso 1 1 calc R U . . .
C37 C -0.1935(3) 1.0655(3) 0.1986(2) 0.0511(12) Uani 1 1 d . . . . .
C38 C -0.1941(4) 1.0710(4) 0.2573(3) 0.0750(18) Uani 1 1 d . . . . .
H38A H -0.178246 1.022925 0.284053 0.090 Uiso 1 1 calc R U . . .
H38B H -0.259740 1.092972 0.265024 0.090 Uiso 1 1 calc R U . . .
H38C H -0.144578 1.100817 0.260715 0.090 Uiso 1 1 calc R U . . .
C39 C -0.2245(4) 1.1415(3) 0.1587(3) 0.0784(19) Uani 1 1 d . . . . .
H39A H -0.290626 1.160514 0.168230 0.094 Uiso 1 1 calc R U . . .
H39B H -0.225661 1.139680 0.120497 0.094 Uiso 1 1 calc R U . . .
H39C H -0.177090 1.172810 0.161938 0.094 Uiso 1 1 calc R U . . .
C40 C -0.2680(4) 1.0171(4) 0.1959(3) 0.0809(19) Uani 1 1 d . . . . .
H40A H -0.330615 1.032387 0.211514 0.097 Uiso 1 1 calc R U . . .
H40B H -0.242752 0.967411 0.217211 0.097 Uiso 1 1 calc R U . . .
H40C H -0.278989 1.020085 0.157074 0.097 Uiso 1 1 calc R U . . .
C41 C 0.1883(4) 0.8330(3) 0.3827(2) 0.0510(12) Uani 1 1 d . . . . .
C42 C 0.2567(5) 0.8302(3) 0.4312(3) 0.080(2) Uani 1 1 d . . . . .
H42A H 0.308704 0.788717 0.437648 0.095 Uiso 1 1 calc R U . . .
H42B H 0.217702 0.825800 0.464907 0.095 Uiso 1 1 calc R U . . .
H42C H 0.286879 0.874383 0.421891 0.095 Uiso 1 1 calc R U . . .
C43 C 0.2542(4) 0.8329(3) 0.3326(3) 0.0705(17) Uani 1 1 d . . . . .
H43A H 0.213151 0.833947 0.301135 0.085 Uiso 1 1 calc R U . . .
H43B H 0.303137 0.789372 0.342229 0.085 Uiso 1 1 calc R U . . .
H43C H 0.288293 0.875323 0.322429 0.085 Uiso 1 1 calc R U . . .
C44 C 0.1364(4) 0.7664(3) 0.3976(3) 0.0679(16) Uani 1 1 d . . . . .
H44A H 0.185751 0.723566 0.402847 0.082 Uiso 1 1 calc R U . . .
H44B H 0.090268 0.770301 0.367494 0.082 Uiso 1 1 calc R U . . .
H44C H 0.099852 0.762656 0.431986 0.082 Uiso 1 1 calc R U . . .
C45 C 0.0082(4) 0.9296(3) 0.4140(2) 0.0537(13) Uani 1 1 d . . . . .
C46 C 0.0566(5) 0.9149(3) 0.4714(2) 0.0695(16) Uani 1 1 d . . . . .
H46A H 0.007664 0.929688 0.496253 0.083 Uiso 1 1 calc R U . . .
H46B H 0.112224 0.942149 0.467589 0.083 Uiso 1 1 calc R U . . .
H46C H 0.080575 0.863451 0.487034 0.083 Uiso 1 1 calc R U . . .
C47 C -0.0382(6) 1.0085(3) 0.3940(3) 0.090(2) Uani 1 1 d . . . . .
H47A H -0.092658 1.016621 0.418350 0.108 Uiso 1 1 calc R U . . .
H47B H -0.063730 1.020544 0.355909 0.108 Uiso 1 1 calc R U . . .
H47C H 0.011921 1.038906 0.394882 0.108 Uiso 1 1 calc R U . . .
C48 C -0.0709(4) 0.8817(4) 0.4189(3) 0.080(2) Uani 1 1 d . . . . .
H48A H -0.103080 0.892199 0.382538 0.096 Uiso 1 1 calc R U . . .
H48B H -0.120224 0.890554 0.445665 0.096 Uiso 1 1 calc R U . . .
H48C H -0.040420 0.831225 0.431530 0.096 Uiso 1 1 calc R U . . .
C49 C 0.4703(3) 0.1968(2) 0.09880(17) 0.0328(9) Uani 1 1 d . . . . .
C50 C 0.4465(3) 0.1276(2) 0.12187(17) 0.0361(9) Uani 1 1 d . . . . .
H50 H 0.429398 0.102641 0.097686 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4468(3) 0.0936(2) 0.17896(18) 0.0379(10) Uani 1 1 d . . . . .
C52 C 0.4717(3) 0.1285(3) 0.21544(19) 0.0432(11) Uani 1 1 d . . . . .
H52 H 0.474094 0.105270 0.254397 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4930(3) 0.1979(2) 0.19372(19) 0.0403(10) Uani 1 1 d . . . . .
C54 C 0.4926(3) 0.2311(2) 0.13697(18) 0.0370(9) Uani 1 1 d . . . . .
H54 H 0.507974 0.278683 0.123352 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4247(4) 0.0183(3) 0.2002(2) 0.0518(12) Uani 1 1 d . . . . .
C56 C 0.5183(4) 0.2366(3) 0.2324(2) 0.0546(13) Uani 1 1 d . . . . .
C57 C 0.5190(3) 0.3057(2) 0.01030(17) 0.0348(9) Uani 1 1 d . . . . .
C58 C 0.6180(3) 0.2981(2) 0.02680(18) 0.0386(10) Uani 1 1 d . . . . .
H58 H 0.646393 0.254353 0.053083 0.046 Uiso 1 1 calc R U . . .
C59 C 0.6761(3) 0.3521(3) 0.0061(2) 0.0443(11) Uani 1 1 d . . . . .
C60 C 0.6378(4) 0.4165(3) -0.0323(2) 0.0492(12) Uani 1 1 d . . . . .
H60 H 0.677625 0.453577 -0.046420 0.059 Uiso 1 1 calc R U . . .
C61 C 0.5409(4) 0.4258(2) -0.04966(19) 0.0461(11) Uani 1 1 d . . . . .
C62 C 0.4831(3) 0.3712(2) -0.02868(18) 0.0417(10) Uani 1 1 d . . . . .
H62 H 0.416417 0.378907 -0.041462 0.050 Uiso 1 1 calc R U . . .
C63 C 0.7808(4) 0.3402(4) 0.0250(3) 0.0658(16) Uani 1 1 d . . . . .
C64 C 0.4953(5) 0.4948(3) -0.0899(2) 0.0663(16) Uani 1 1 d . . . . .
C65 C 0.3353(3) 0.2649(2) 0.02533(17) 0.0331(9) Uani 1 1 d . . . . .
C66 C 0.2908(3) 0.3238(2) 0.04105(18) 0.0379(10) Uani 1 1 d . . . . .
H66 H 0.331688 0.351442 0.053018 0.045 Uiso 1 1 calc R U . . .
C67 C 0.1894(3) 0.3432(2) 0.03977(18) 0.0390(10) Uani 1 1 d . . . . .
C68 C 0.1266(3) 0.3048(2) 0.02296(18) 0.0417(10) Uani 1 1 d . . . . .
H68 H 0.056941 0.318756 0.021500 0.050 Uiso 1 1 calc R U . . .
C69 C 0.1681(3) 0.2453(2) 0.00834(17) 0.0363(9) Uani 1 1 d . . . . .
C70 C 0.2701(3) 0.2257(2) 0.00986(17) 0.0336(9) Uani 1 1 d . . . . .
H70 H 0.296538 0.184222 0.000020 0.040 Uiso 1 1 calc R U . . .
C71 C 0.1462(4) 0.4063(3) 0.0569(3) 0.0600(15) Uani 1 1 d . . . . .
C72 C 0.1046(3) 0.2007(3) -0.0093(2) 0.0479(12) Uani 1 1 d . . . . .
C73 C 0.4904(3) 0.1863(2) -0.00641(17) 0.0326(9) Uani 1 1 d . . . . .
C74 C 0.4532(3) 0.2059(2) -0.06067(17) 0.0353(9) Uani 1 1 d . . . . .
H74 H 0.408274 0.249152 -0.073907 0.042 Uiso 1 1 calc R U . . .
C75 C 0.4783(3) 0.1655(2) -0.09595(18) 0.0374(9) Uani 1 1 d . . . . .
C76 C 0.5450(3) 0.1027(2) -0.07859(18) 0.0374(10) Uani 1 1 d . . . . .
H76 H 0.561853 0.074200 -0.102459 0.045 Uiso 1 1 calc R U . . .
C77 C 0.5864(3) 0.0825(2) -0.02571(17) 0.0327(9) Uani 1 1 d . . . . .
C78 C 0.5595(3) 0.1236(2) 0.00956(17) 0.0323(9) Uani 1 1 d . . . . .
H78 H 0.589022 0.108653 0.045622 0.039 Uiso 1 1 calc R U . . .
C79 C 0.4302(4) 0.1881(3) -0.1522(2) 0.0541(13) Uani 1 1 d . . . . .
C80 C 0.6616(3) 0.0166(2) -0.0079(2) 0.0413(10) Uani 1 1 d . . . . .
C81 C 0.3734(3) 0.3489(2) 0.47711(18) 0.0429(10) Uani 1 1 d . . . . .
C82 C 0.4492(3) 0.3439(2) 0.51475(18) 0.0424(10) Uani 1 1 d . . . . .
H82 H 0.501322 0.304722 0.521574 0.051 Uiso 1 1 calc R U . . .
C83 C 0.4510(3) 0.3943(2) 0.54248(18) 0.0416(10) Uani 1 1 d . . . . .
C84 C 0.3794(3) 0.4541(2) 0.53192(18) 0.0413(10) Uani 1 1 d . . . . .
H84 H 0.380974 0.488868 0.550541 0.050 Uiso 1 1 calc R U . . .
C85 C 0.3055(3) 0.4617(2) 0.49345(18) 0.0409(10) Uani 1 1 d . . . . .
C86 C 0.3024(3) 0.4098(2) 0.46740(18) 0.0426(10) Uani 1 1 d . . . . .
H86 H 0.249708 0.415973 0.441873 0.051 Uiso 1 1 calc R U . . .
C87 C 0.5301(4) 0.3820(3) 0.5856(2) 0.0519(12) Uani 1 1 d . . . . .
C88 C 0.2274(4) 0.5261(3) 0.4787(2) 0.0541(13) Uani 1 1 d . . . . .
C89 C 0.2799(4) 0.3094(2) 0.40172(19) 0.0440(11) Uani 1 1 d . . . . .
C90 C 0.1867(4) 0.3029(3) 0.4253(2) 0.0526(13) Uani 1 1 d . . . . .
H90 H 0.182273 0.286006 0.464568 0.063 Uiso 1 1 calc R U . . .
C91 C 0.1000(4) 0.3203(3) 0.3932(2) 0.0556(13) Uani 1 1 d . . . . .
C92 C 0.1038(4) 0.3441(3) 0.3358(2) 0.0539(13) Uani 1 1 d . . . . .
H92 H 0.045149 0.355802 0.313630 0.065 Uiso 1 1 calc R U . . .
C93 C 0.1955(4) 0.3505(2) 0.3119(2) 0.0503(12) Uani 1 1 d . . . . .
C94 C 0.2824(4) 0.3333(2) 0.34414(19) 0.0457(11) Uani 1 1 d . . . . .
H94 H 0.344280 0.338166 0.326308 0.055 Uiso 1 1 calc R U . . .
C95 C 0.0025(5) 0.3121(4) 0.4220(3) 0.0777(19) Uani 1 1 d . . . . .
C96 C 0.1986(5) 0.3749(3) 0.2502(2) 0.0661(16) Uani 1 1 d . . . . .
C97 C 0.4810(4) 0.2920(2) 0.40953(18) 0.0443(11) Uani 1 1 d . . . . .
C98 C 0.5086(4) 0.3577(3) 0.3785(2) 0.0491(12) Uani 1 1 d . . . . .
H98 H 0.465339 0.400394 0.377297 0.059 Uiso 1 1 calc R U . . .
C99 C 0.5959(4) 0.3640(3) 0.3494(2) 0.0513(12) Uani 1 1 d . . . . .
C100 C 0.6613(4) 0.3026(3) 0.3504(2) 0.0539(13) Uani 1 1 d . . . . .
H100 H 0.721537 0.306036 0.330706 0.065 Uiso 1 1 calc R U . . .
C101 C 0.6364(4) 0.2368(3) 0.3807(2) 0.0521(12) Uani 1 1 d . . . . .
C102 C 0.5486(4) 0.2317(3) 0.4098(2) 0.0509(12) Uani 1 1 d . . . . .
H102 H 0.534035 0.185441 0.430663 0.061 Uiso 1 1 calc R U . . .
C103 C 0.6210(5) 0.4352(3) 0.3167(4) 0.081(2) Uani 1 1 d . . . . .
C104 C 0.7059(5) 0.1701(4) 0.3840(3) 0.0753(18) Uani 1 1 d . . . . .
C105 C 0.3737(4) 0.2068(3) 0.4855(2) 0.0472(11) Uani 1 1 d . . . . .
C106 C 0.3540(4) 0.1545(3) 0.4624(2) 0.0598(14) Uani 1 1 d . . . . .
H106 H 0.338222 0.168678 0.423848 0.072 Uiso 1 1 calc R U . . .
C107 C 0.3564(4) 0.0827(3) 0.4930(2) 0.0609(15) Uani 1 1 d . . . . .
C108 C 0.3787(4) 0.0596(3) 0.5491(2) 0.0596(14) Uani 1 1 d . . . . .
H108 H 0.380014 0.010588 0.570421 0.072 Uiso 1 1 calc R U . . .
C109 C 0.3992(4) 0.1097(3) 0.5730(2) 0.0511(12) Uani 1 1 d . . . . .
C110 C 0.3958(4) 0.1818(3) 0.5422(2) 0.0482(12) Uani 1 1 d . . . . .
H110 H 0.408838 0.214988 0.560493 0.058 Uiso 1 1 calc R U . . .
C111 C 0.3314(7) 0.0301(3) 0.4650(3) 0.097(3) Uani 1 1 d . . . . .
C112 C 0.4254(7) 0.0843(3) 0.6327(2) 0.080(2) Uani 1 1 d . . . . .
C113 C 0.9811(7) 0.2100(5) 0.3023(4) 0.120(3) Uiso 1 1 d . . . . .
H11D H 0.938809 0.214019 0.333411 0.144 Uiso 1 1 calc R U . . .
H11E H 1.044553 0.225787 0.306098 0.144 Uiso 1 1 calc R U . . .
H11F H 0.992501 0.159868 0.302428 0.144 Uiso 1 1 calc R U . . .
C114 C 0.9296(8) 0.2577(6) 0.2471(5) 0.151(4) Uiso 1 1 d . . . . .
H11G H 0.974313 0.259542 0.215401 0.181 Uiso 1 1 calc R U . . .
H11H H 0.868597 0.239776 0.240429 0.181 Uiso 1 1 calc R U . . .
C115 C 0.8721(12) 0.3884(8) 0.1981(6) 0.217(6) Uiso 1 1 d . . . . .
H11I H 0.864357 0.435472 0.205029 0.260 Uiso 1 1 calc R U . . .
H11J H 0.920448 0.388975 0.168151 0.260 Uiso 1 1 calc R U . . .
C116 C 0.7820(15) 0.3741(11) 0.1837(9) 0.318(11) Uiso 1 1 d . . . . .
H11K H 0.736479 0.370859 0.214684 0.381 Uiso 1 1 calc R U . . .
H11L H 0.791689 0.328497 0.175246 0.381 Uiso 1 1 calc R U . . .
H11M H 0.754079 0.412860 0.150936 0.381 Uiso 1 1 calc R U . . .
B1 B 0.4557(3) 0.2381(2) 0.0323(2) 0.0329(10) Uani 1 1 d . . . . .
B2 B 0.3766(4) 0.2893(3) 0.4437(2) 0.0446(12) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.797(4) . ?
Fe1 N1 2.038(3) . ?
Fe1 P2 2.4072(13) . ?
Fe1 P1 2.4080(13) . ?
Fe2 N4 1.803(4) . ?
Fe2 N2 2.032(4) . ?
Fe2 P3 2.4053(12) . ?
Fe2 P4 2.4100(13) . ?
P1 C1 1.844(6) . ?
P1 C9 1.863(6) . ?
P1 C13 1.866(5) . ?
P2 C6 1.861(4) . ?
P2 C17 1.877(5) . ?
P2 C21 1.882(5) . ?
P3 C25 1.864(5) . ?
P3 C33 1.869(5) . ?
P3 C37 1.874(5) . ?
P4 C30 1.863(5) . ?
P4 C41 1.874(5) . ?
P4 C45 1.879(5) . ?
F1 C55 1.328(6) . ?
F2 C55 1.316(6) . ?
F3 C55 1.329(6) . ?
F4 C56 1.250(7) . ?
F5 C56 1.245(6) . ?
F6 C56 1.281(7) . ?
F7 C63 1.209(7) . ?
F8 C63 1.284(7) . ?
F9 C63 1.286(7) . ?
F10 C64 1.285(7) . ?
F11 C64 1.304(7) . ?
F12 C64 1.281(7) . ?
F13 C71 1.247(7) . ?
F14 C71 1.268(6) . ?
F15 C71 1.224(7) . ?
F16 C72 1.307(5) . ?
F17 C72 1.326(6) . ?
F18 C72 1.315(6) . ?
F19 C79 1.314(6) . ?
F20 C79 1.291(6) . ?
F21 C79 1.290(7) . ?
F22 C80 1.335(5) . ?
F23 C80 1.320(5) . ?
F24 C80 1.332(5) . ?
F25 C87 1.320(6) . ?
F26 C87 1.327(6) . ?
F27 C87 1.314(6) . ?
F28 C88 1.352(6) . ?
F29 C88 1.328(6) . ?
F30 C88 1.342(6) . ?
F31 C95 1.290(8) . ?
F32 C95 1.307(8) . ?
F33 C95 1.310(7) . ?
F34 C96 1.315(6) . ?
F35 C96 1.292(7) . ?
F36 C96 1.330(7) . ?
F37 C103 1.258(8) . ?
F38 C103 1.302(9) . ?
F39 C103 1.300(7) . ?
F40 C104 1.330(7) . ?
F41 C104 1.331(8) . ?
F42 C104 1.302(7) . ?
F43 C111 1.279(10) . ?
F44 C111 1.312(9) . ?
F45 C111 1.341(8) . ?
F46 C112 1.230(7) . ?
F47 C112 1.240(8) . ?
F48 C112 1.189(10) . ?
O1 C114 1.357(11) . ?
O1 C115 1.635(15) . ?
N1 C5 1.310(5) . ?
N1 C2 1.440(6) . ?
N2 C29 1.313(6) . ?
N2 C26 1.450(6) . ?
N3 N4 1.170(5) . ?
C1 C2 1.489(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.490(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.334(6) . ?
C3 C7 1.491(7) . ?
C4 C5 1.463(6) . ?
C4 C8 1.493(6) . ?
C5 C6 1.483(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.491(10) . ?
C9 C12 1.525(8) . ?
C9 C10 1.538(13) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.478(8) . ?
C13 C16 1.501(7) . ?
C13 C15 1.546(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.531(9) . ?
C17 C19 1.533(8) . ?
C17 C20 1.545(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.532(6) . ?
C21 C24 1.533(7) . ?
C21 C22 1.541(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.525(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.503(6) . ?
C26 H26 1.0000 . ?
C27 C28 1.335(6) . ?
C27 C31 1.496(6) . ?
C28 C29 1.464(6) . ?
C28 C32 1.506(6) . ?
C29 C30 1.472(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.530(6) . ?
C33 C35 1.538(6) . ?
C33 C34 1.539(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.511(8) . ?
C37 C38 1.525(8) . ?
C37 C39 1.537(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.525(7) . ?
C41 C43 1.535(8) . ?
C41 C42 1.547(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.515(8) . ?
C45 C47 1.528(7) . ?
C45 C46 1.542(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.394(6) . ?
C49 C54 1.403(6) . ?
C49 B1 1.632(6) . ?
C50 C51 1.393(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(6) . ?
C51 C55 1.492(7) . ?
C52 C53 1.383(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(6) . ?
C53 C56 1.491(6) . ?
C54 H54 0.9500 . ?
C57 C62 1.395(6) . ?
C57 C58 1.401(6) . ?
C57 B1 1.639(6) . ?
C58 C59 1.387(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(7) . ?
C59 C63 1.482(7) . ?
C60 C61 1.375(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.393(6) . ?
C61 C64 1.489(7) . ?
C62 H62 0.9500 . ?
C65 C66 1.397(5) . ?
C65 C70 1.398(6) . ?
C65 B1 1.651(6) . ?
C66 C67 1.382(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(6) . ?
C67 C71 1.484(6) . ?
C68 C69 1.381(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(5) . ?
C69 C72 1.490(6) . ?
C70 H70 0.9500 . ?
C73 C74 1.396(6) . ?
C73 C78 1.402(5) . ?
C73 B1 1.641(6) . ?
C74 C75 1.378(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(6) . ?
C75 C79 1.495(6) . ?
C76 C77 1.385(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.392(5) . ?
C77 C80 1.494(6) . ?
C78 H78 0.9500 . ?
C81 C86 1.394(6) . ?
C81 C82 1.399(6) . ?
C81 B2 1.644(7) . ?
C82 C83 1.388(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.381(6) . ?
C83 C87 1.499(6) . ?
C84 C85 1.382(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(6) . ?
C85 C88 1.494(7) . ?
C86 H86 0.9500 . ?
C89 C94 1.388(6) . ?
C89 C90 1.396(7) . ?
C89 B2 1.643(7) . ?
C90 C91 1.395(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.383(7) . ?
C91 C95 1.507(8) . ?
C92 C93 1.382(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.399(7) . ?
C93 C96 1.487(7) . ?
C94 H94 0.9500 . ?
C97 C98 1.394(7) . ?
C97 C102 1.397(6) . ?
C97 B2 1.646(8) . ?
C98 C99 1.385(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.394(7) . ?
C99 C103 1.479(8) . ?
C100 C101 1.375(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.390(7) . ?
C101 C104 1.491(7) . ?
C102 H102 0.9500 . ?
C105 C110 1.394(6) . ?
C105 C106 1.397(7) . ?
C105 B2 1.654(7) . ?
C106 C107 1.387(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.378(7) . ?
C107 C111 1.508(8) . ?
C108 C109 1.376(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.391(7) . ?
C109 C112 1.476(7) . ?
C110 H110 0.9500 . ?
C113 C114 1.545(12) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C115 C116 1.38(2) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 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
N3 Fe1 N1 126.45(15) . . ?
N3 Fe1 P2 108.83(12) . . ?
N1 Fe1 P2 80.77(10) . . ?
N3 Fe1 P1 106.91(12) . . ?
N1 Fe1 P1 80.83(11) . . ?
P2 Fe1 P1 144.11(5) . . ?
N4 Fe2 N2 131.42(16) . . ?
N4 Fe2 P3 105.94(12) . . ?
N2 Fe2 P3 82.29(11) . . ?
N4 Fe2 P4 106.07(12) . . ?
N2 Fe2 P4 80.54(11) . . ?
P3 Fe2 P4 147.57(5) . . ?
C1 P1 C9 102.4(4) . . ?
C1 P1 C13 104.3(3) . . ?
C9 P1 C13 112.2(3) . . ?
C1 P1 Fe1 100.19(18) . . ?
C9 P1 Fe1 115.86(19) . . ?
C13 P1 Fe1 118.71(17) . . ?
C6 P2 C17 103.2(2) . . ?
C6 P2 C21 103.9(2) . . ?
C17 P2 C21 111.5(3) . . ?
C6 P2 Fe1 98.74(14) . . ?
C17 P2 Fe1 124.41(19) . . ?
C21 P2 Fe1 111.63(15) . . ?
C25 P3 C33 104.9(2) . . ?
C25 P3 C37 102.8(2) . . ?
C33 P3 C37 112.2(2) . . ?
C25 P3 Fe2 99.28(15) . . ?
C33 P3 Fe2 115.53(15) . . ?
C37 P3 Fe2 119.14(17) . . ?
C30 P4 C41 102.7(2) . . ?
C30 P4 C45 104.6(2) . . ?
C41 P4 C45 113.1(2) . . ?
C30 P4 Fe2 100.58(15) . . ?
C41 P4 Fe2 115.06(16) . . ?
C45 P4 Fe2 117.92(17) . . ?
C114 O1 C115 114.1(10) . . ?
C5 N1 C2 107.0(4) . . ?
C5 N1 Fe1 124.7(3) . . ?
C2 N1 Fe1 124.4(3) . . ?
C29 N2 C26 107.3(4) . . ?
C29 N2 Fe2 125.9(3) . . ?
C26 N2 Fe2 124.0(3) . . ?
N4 N3 Fe1 175.7(3) . . ?
N3 N4 Fe2 173.8(4) . . ?
C2 C1 P1 115.0(4) . . ?
C2 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 111.6(4) . . ?
N1 C2 C3 105.9(4) . . ?
C1 C2 C3 115.7(4) . . ?
N1 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C7 129.0(4) . . ?
C2 C3 C7 122.6(4) . . ?
C3 C4 C5 106.2(4) . . ?
C3 C4 C8 129.7(4) . . ?
C5 C4 C8 124.0(4) . . ?
N1 C5 C4 112.5(4) . . ?
N1 C5 C6 120.6(4) . . ?
C4 C5 C6 126.2(4) . . ?
C5 C6 P2 111.2(3) . . ?
C5 C6 H6A 109.4 . . ?
P2 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
P2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C12 110.3(7) . . ?
C11 C9 C10 107.9(10) . . ?
C12 C9 C10 108.7(6) . . ?
C11 C9 P1 106.1(6) . . ?
C12 C9 P1 115.6(5) . . ?
C10 C9 P1 108.1(5) . . ?
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 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 111.5(6) . . ?
C14 C13 C15 106.9(7) . . ?
C16 C13 C15 107.3(5) . . ?
C14 C13 P1 110.5(4) . . ?
C16 C13 P1 116.3(4) . . ?
C15 C13 P1 103.6(4) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 108.7(5) . . ?
C18 C17 C20 109.2(5) . . ?
C19 C17 C20 108.8(5) . . ?
C18 C17 P2 105.4(4) . . ?
C19 C17 P2 110.3(4) . . ?
C20 C17 P2 114.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 107.9(4) . . ?
C23 C21 C22 109.3(4) . . ?
C24 C21 C22 108.2(4) . . ?
C23 C21 P2 114.5(4) . . ?
C24 C21 P2 106.9(3) . . ?
C22 C21 P2 109.8(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 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P3 112.4(3) . . ?
C26 C25 H25A 109.1 . . ?
P3 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
P3 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
N2 C26 C27 105.4(4) . . ?
N2 C26 C25 110.6(4) . . ?
C27 C26 C25 116.7(4) . . ?
N2 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C25 C26 H26 107.9 . . ?
C28 C27 C31 129.6(4) . . ?
C28 C27 C26 108.1(4) . . ?
C31 C27 C26 122.3(4) . . ?
C27 C28 C29 106.8(4) . . ?
C27 C28 C32 129.5(4) . . ?
C29 C28 C32 123.7(4) . . ?
N2 C29 C28 112.4(4) . . ?
N2 C29 C30 121.1(4) . . ?
C28 C29 C30 126.3(4) . . ?
C29 C30 P4 110.8(3) . . ?
C29 C30 H30A 109.5 . . ?
P4 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
P4 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 109.5(4) . . ?
C36 C33 C34 108.3(4) . . ?
C35 C33 C34 108.1(4) . . ?
C36 C33 P3 110.4(3) . . ?
C35 C33 P3 114.2(3) . . ?
C34 C33 P3 106.1(3) . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C38 107.7(5) . . ?
C40 C37 C39 110.3(5) . . ?
C38 C37 C39 107.5(5) . . ?
C40 C37 P3 110.2(4) . . ?
C38 C37 P3 106.2(3) . . ?
C39 C37 P3 114.7(4) . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C43 108.3(5) . . ?
C44 C41 C42 110.3(5) . . ?
C43 C41 C42 107.4(5) . . ?
C44 C41 P4 109.9(4) . . ?
C43 C41 P4 105.3(3) . . ?
C42 C41 P4 115.3(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C47 110.0(5) . . ?
C48 C45 C46 109.6(5) . . ?
C47 C45 C46 107.8(5) . . ?
C48 C45 P4 107.7(4) . . ?
C47 C45 P4 106.1(4) . . ?
C46 C45 P4 115.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 115.6(4) . . ?
C50 C49 B1 120.8(4) . . ?
C54 C49 B1 123.0(4) . . ?
C51 C50 C49 122.7(4) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 C55 120.5(4) . . ?
C50 C51 C55 119.3(4) . . ?
C53 C52 C51 118.4(4) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 C56 120.1(4) . . ?
C52 C53 C56 119.0(4) . . ?
C53 C54 C49 122.3(4) . . ?
C53 C54 H54 118.8 . . ?
C49 C54 H54 118.8 . . ?
F2 C55 F1 105.3(5) . . ?
F2 C55 F3 106.4(4) . . ?
F1 C55 F3 105.2(4) . . ?
F2 C55 C51 113.2(4) . . ?
F1 C55 C51 112.9(4) . . ?
F3 C55 C51 113.2(4) . . ?
F5 C56 F4 106.3(6) . . ?
F5 C56 F6 101.1(6) . . ?
F4 C56 F6 102.9(6) . . ?
F5 C56 C53 114.6(4) . . ?
F4 C56 C53 115.5(5) . . ?
F6 C56 C53 114.8(5) . . ?
C62 C57 C58 115.3(4) . . ?
C62 C57 B1 124.0(4) . . ?
C58 C57 B1 120.5(4) . . ?
C59 C58 C57 122.4(4) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 C63 119.8(5) . . ?
C58 C59 C63 119.5(5) . . ?
C61 C60 C59 118.6(4) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C60 C61 C62 120.3(4) . . ?
C60 C61 C64 120.7(5) . . ?
C62 C61 C64 118.9(5) . . ?
C61 C62 C57 122.7(4) . . ?
C61 C62 H62 118.6 . . ?
C57 C62 H62 118.6 . . ?
F7 C63 F8 106.2(7) . . ?
F7 C63 F9 106.3(7) . . ?
F8 C63 F9 96.7(6) . . ?
F7 C63 C59 118.0(5) . . ?
F8 C63 C59 113.8(6) . . ?
F9 C63 C59 113.4(5) . . ?
F12 C64 F10 108.4(6) . . ?
F12 C64 F11 103.2(6) . . ?
F10 C64 F11 102.1(6) . . ?
F12 C64 C61 113.9(5) . . ?
F10 C64 C61 114.5(6) . . ?
F11 C64 C61 113.4(5) . . ?
C66 C65 C70 115.5(4) . . ?
C66 C65 B1 121.6(4) . . ?
C70 C65 B1 122.5(3) . . ?
C67 C66 C65 122.2(4) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C68 C67 C66 121.2(4) . . ?
C68 C67 C71 118.9(4) . . ?
C66 C67 C71 119.9(4) . . ?
C67 C68 C69 118.0(4) . . ?
C67 C68 H68 121.0 . . ?
C69 C68 H68 121.0 . . ?
C68 C69 C70 120.7(4) . . ?
C68 C69 C72 120.7(4) . . ?
C70 C69 C72 118.6(4) . . ?
C69 C70 C65 122.4(4) . . ?
C69 C70 H70 118.8 . . ?
C65 C70 H70 118.8 . . ?
F15 C71 F13 102.1(7) . . ?
F15 C71 F14 102.5(6) . . ?
F13 C71 F14 104.2(7) . . ?
F15 C71 C67 115.5(5) . . ?
F13 C71 C67 114.4(5) . . ?
F14 C71 C67 116.3(4) . . ?
F16 C72 F18 106.7(5) . . ?
F16 C72 F17 105.1(4) . . ?
F18 C72 F17 103.4(4) . . ?
F16 C72 C69 114.1(4) . . ?
F18 C72 C69 113.9(4) . . ?
F17 C72 C69 112.6(4) . . ?
C74 C73 C78 115.4(4) . . ?
C74 C73 B1 119.4(4) . . ?
C78 C73 B1 125.2(4) . . ?
C75 C74 C73 123.2(4) . . ?
C75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
C74 C75 C76 120.2(4) . . ?
C74 C75 C79 119.6(4) . . ?
C76 C75 C79 120.1(4) . . ?
C77 C76 C75 118.6(4) . . ?
C77 C76 H76 120.7 . . ?
C75 C76 H76 120.7 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 C80 118.6(4) . . ?
C78 C77 C80 120.9(4) . . ?
C77 C78 C73 122.1(4) . . ?
C77 C78 H78 118.9 . . ?
C73 C78 H78 118.9 . . ?
F21 C79 F20 107.7(5) . . ?
F21 C79 F19 104.7(5) . . ?
F20 C79 F19 104.1(5) . . ?
F21 C79 C75 112.2(5) . . ?
F20 C79 C75 113.8(4) . . ?
F19 C79 C75 113.6(4) . . ?
F23 C80 F24 106.6(4) . . ?
F23 C80 F22 106.5(4) . . ?
F24 C80 F22 104.9(4) . . ?
F23 C80 C77 113.4(4) . . ?
F24 C80 C77 113.1(4) . . ?
F22 C80 C77 111.7(4) . . ?
C86 C81 C82 115.2(4) . . ?
C86 C81 B2 124.0(4) . . ?
C82 C81 B2 120.5(4) . . ?
C83 C82 C81 122.4(4) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C84 C83 C82 120.9(4) . . ?
C84 C83 C87 120.1(4) . . ?
C82 C83 C87 119.0(4) . . ?
C83 C84 C85 118.0(4) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
C84 C85 C86 120.6(4) . . ?
C84 C85 C88 120.9(4) . . ?
C86 C85 C88 118.4(4) . . ?
C85 C86 C81 122.8(4) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
F27 C87 F25 105.2(5) . . ?
F27 C87 F26 107.3(5) . . ?
F25 C87 F26 105.6(4) . . ?
F27 C87 C83 111.9(4) . . ?
F25 C87 C83 113.0(4) . . ?
F26 C87 C83 113.3(4) . . ?
F29 C88 F30 107.4(4) . . ?
F29 C88 F28 106.0(4) . . ?
F30 C88 F28 105.4(4) . . ?
F29 C88 C85 113.7(4) . . ?
F30 C88 C85 112.6(4) . . ?
F28 C88 C85 111.2(4) . . ?
C94 C89 C90 116.5(4) . . ?
C94 C89 B2 125.4(5) . . ?
C90 C89 B2 118.1(4) . . ?
C91 C90 C89 122.4(5) . . ?
C91 C90 H90 118.8 . . ?
C89 C90 H90 118.8 . . ?
C92 C91 C90 120.4(5) . . ?
C92 C91 C95 120.7(5) . . ?
C90 C91 C95 118.9(5) . . ?
C93 C92 C91 117.9(5) . . ?
C93 C92 H92 121.0 . . ?
C91 C92 H92 121.0 . . ?
C92 C93 C94 121.6(5) . . ?
C92 C93 C96 117.3(5) . . ?
C94 C93 C96 121.1(5) . . ?
C89 C94 C93 121.2(5) . . ?
C89 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
F31 C95 F32 106.1(7) . . ?
F31 C95 F33 106.0(6) . . ?
F32 C95 F33 105.5(7) . . ?
F31 C95 C91 111.8(6) . . ?
F32 C95 C91 113.4(6) . . ?
F33 C95 C91 113.4(6) . . ?
F35 C96 F34 105.9(5) . . ?
F35 C96 F36 106.9(6) . . ?
F34 C96 F36 102.5(5) . . ?
F35 C96 C93 113.5(5) . . ?
F34 C96 C93 114.1(5) . . ?
F36 C96 C93 113.1(5) . . ?
C98 C97 C102 115.2(5) . . ?
C98 C97 B2 120.2(4) . . ?
C102 C97 B2 124.6(4) . . ?
C99 C98 C97 123.3(5) . . ?
C99 C98 H98 118.4 . . ?
C97 C98 H98 118.4 . . ?
C98 C99 C100 120.0(5) . . ?
C98 C99 C103 121.0(5) . . ?
C100 C99 C103 119.1(5) . . ?
C101 C100 C99 118.2(5) . . ?
C101 C100 H100 120.9 . . ?
C99 C100 H100 120.9 . . ?
C100 C101 C102 121.0(5) . . ?
C100 C101 C104 119.7(5) . . ?
C102 C101 C104 119.3(5) . . ?
C101 C102 C97 122.4(5) . . ?
C101 C102 H102 118.8 . . ?
C97 C102 H102 118.8 . . ?
F37 C103 F39 107.5(7) . . ?
F37 C103 F38 104.6(7) . . ?
F39 C103 F38 100.4(7) . . ?
F37 C103 C99 114.4(6) . . ?
F39 C103 C99 116.0(5) . . ?
F38 C103 C99 112.3(6) . . ?
F42 C104 F41 106.8(6) . . ?
F42 C104 F40 106.9(6) . . ?
F41 C104 F40 102.6(5) . . ?
F42 C104 C101 113.8(5) . . ?
F41 C104 C101 112.8(6) . . ?
F40 C104 C101 113.0(5) . . ?
C110 C105 C106 115.0(4) . . ?
C110 C105 B2 126.4(4) . . ?
C106 C105 B2 118.4(4) . . ?
C107 C106 C105 123.1(5) . . ?
C107 C106 H106 118.4 . . ?
C105 C106 H106 118.4 . . ?
C108 C107 C106 120.6(5) . . ?
C108 C107 C111 119.8(5) . . ?
C106 C107 C111 119.6(5) . . ?
C109 C108 C107 117.7(5) . . ?
C109 C108 H108 121.1 . . ?
C107 C108 H108 121.1 . . ?
C108 C109 C110 121.5(4) . . ?
C108 C109 C112 117.5(5) . . ?
C110 C109 C112 121.0(5) . . ?
C109 C110 C105 122.0(5) . . ?
C109 C110 H110 119.0 . . ?
C105 C110 H110 119.0 . . ?
F43 C111 F44 105.5(6) . . ?
F43 C111 F45 110.2(7) . . ?
F44 C111 F45 101.6(7) . . ?
F43 C111 C107 112.7(8) . . ?
F44 C111 C107 113.2(6) . . ?
F45 C111 C107 112.8(5) . . ?
F48 C112 F46 102.6(8) . . ?
F48 C112 F47 97.5(8) . . ?
F46 C112 F47 105.1(8) . . ?
F48 C112 C109 116.4(7) . . ?
F46 C112 C109 118.5(5) . . ?
F47 C112 C109 114.0(7) . . ?
C114 C113 H11D 109.5 . . ?
C114 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C114 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
O1 C114 C113 103.6(9) . . ?
O1 C114 H11G 111.0 . . ?
C113 C114 H11G 111.0 . . ?
O1 C114 H11H 111.0 . . ?
C113 C114 H11H 111.0 . . ?
H11G C114 H11H 109.0 . . ?
C116 C115 O1 105.1(14) . . ?
C116 C115 H11I 110.7 . . ?
O1 C115 H11I 110.7 . . ?
C116 C115 H11J 110.7 . . ?
O1 C115 H11J 110.7 . . ?
H11I C115 H11J 108.8 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C49 B1 C57 113.1(3) . . ?
C49 B1 C73 113.6(3) . . ?
C57 B1 C73 105.3(3) . . ?
C49 B1 C65 103.0(3) . . ?
C57 B1 C65 111.9(3) . . ?
C73 B1 C65 110.1(3) . . ?
C89 B2 C81 109.8(4) . . ?
C89 B2 C97 111.8(4) . . ?
C81 B2 C97 106.2(4) . . ?
C89 B2 C105 106.7(4) . . ?
C81 B2 C105 113.1(4) . . ?
C97 B2 C105 109.3(4) . . ?

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
C9 P1 C1 C2 -129.5(5) . . . . ?
C13 P1 C1 C2 113.4(5) . . . . ?
Fe1 P1 C1 C2 -9.9(6) . . . . ?
C5 N1 C2 C1 123.6(5) . . . . ?
Fe1 N1 C2 C1 -34.7(6) . . . . ?
C5 N1 C2 C3 -3.1(5) . . . . ?
Fe1 N1 C2 C3 -161.4(3) . . . . ?
P1 C1 C2 N1 25.8(7) . . . . ?
P1 C1 C2 C3 147.0(4) . . . . ?
N1 C2 C3 C4 2.9(6) . . . . ?
C1 C2 C3 C4 -121.3(5) . . . . ?
N1 C2 C3 C7 -176.1(5) . . . . ?
C1 C2 C3 C7 59.7(8) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C7 C3 C4 C5 177.4(6) . . . . ?
C2 C3 C4 C8 175.4(5) . . . . ?
C7 C3 C4 C8 -5.7(10) . . . . ?
C2 N1 C5 C4 2.3(5) . . . . ?
Fe1 N1 C5 C4 160.5(3) . . . . ?
C2 N1 C5 C6 -168.3(4) . . . . ?
Fe1 N1 C5 C6 -10.1(6) . . . . ?
C3 C4 C5 N1 -0.5(6) . . . . ?
C8 C4 C5 N1 -177.6(4) . . . . ?
C3 C4 C5 C6 169.5(5) . . . . ?
C8 C4 C5 C6 -7.7(8) . . . . ?
N1 C5 C6 P2 -7.5(6) . . . . ?
C4 C5 C6 P2 -176.8(4) . . . . ?
C17 P2 C6 C5 145.2(4) . . . . ?
C21 P2 C6 C5 -98.4(4) . . . . ?
Fe1 P2 C6 C5 16.6(3) . . . . ?
C1 P1 C9 C11 71.5(9) . . . . ?
C13 P1 C9 C11 -177.1(9) . . . . ?
Fe1 P1 C9 C11 -36.4(10) . . . . ?
C1 P1 C9 C12 -51.0(6) . . . . ?
C13 P1 C9 C12 60.3(6) . . . . ?
Fe1 P1 C9 C12 -159.0(4) . . . . ?
C1 P1 C9 C10 -173.0(6) . . . . ?
C13 P1 C9 C10 -61.7(6) . . . . ?
Fe1 P1 C9 C10 79.0(6) . . . . ?
C1 P1 C13 C14 -173.0(6) . . . . ?
C9 P1 C13 C14 76.9(6) . . . . ?
Fe1 P1 C13 C14 -62.6(6) . . . . ?
C1 P1 C13 C16 58.6(5) . . . . ?
C9 P1 C13 C16 -51.5(6) . . . . ?
Fe1 P1 C13 C16 169.0(4) . . . . ?
C1 P1 C13 C15 -58.8(5) . . . . ?
C9 P1 C13 C15 -168.9(5) . . . . ?
Fe1 P1 C13 C15 51.6(5) . . . . ?
C6 P2 C17 C18 -77.8(4) . . . . ?
C21 P2 C17 C18 171.2(4) . . . . ?
Fe1 P2 C17 C18 32.7(4) . . . . ?
C6 P2 C17 C19 165.0(4) . . . . ?
C21 P2 C17 C19 54.1(5) . . . . ?
Fe1 P2 C17 C19 -84.5(5) . . . . ?
C6 P2 C17 C20 42.2(5) . . . . ?
C21 P2 C17 C20 -68.8(5) . . . . ?
Fe1 P2 C17 C20 152.6(4) . . . . ?
C6 P2 C21 C23 -66.6(4) . . . . ?
C17 P2 C21 C23 43.9(4) . . . . ?
Fe1 P2 C21 C23 -172.0(3) . . . . ?
C6 P2 C21 C24 52.8(3) . . . . ?
C17 P2 C21 C24 163.3(3) . . . . ?
Fe1 P2 C21 C24 -52.6(3) . . . . ?
C6 P2 C21 C22 170.0(3) . . . . ?
C17 P2 C21 C22 -79.5(4) . . . . ?
Fe1 P2 C21 C22 64.6(4) . . . . ?
C33 P3 C25 C26 -95.7(4) . . . . ?
C37 P3 C25 C26 146.9(4) . . . . ?
Fe2 P3 C25 C26 24.0(4) . . . . ?
C29 N2 C26 C27 0.3(5) . . . . ?
Fe2 N2 C26 C27 162.3(3) . . . . ?
C29 N2 C26 C25 -126.7(4) . . . . ?
Fe2 N2 C26 C25 35.3(5) . . . . ?
P3 C25 C26 N2 -36.9(5) . . . . ?
P3 C25 C26 C27 -157.4(4) . . . . ?
N2 C26 C27 C28 -0.6(6) . . . . ?
C25 C26 C27 C28 122.6(5) . . . . ?
N2 C26 C27 C31 178.4(5) . . . . ?
C25 C26 C27 C31 -58.3(7) . . . . ?
C31 C27 C28 C29 -178.3(5) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C31 C27 C28 C32 2.0(10) . . . . ?
C26 C27 C28 C32 -179.1(5) . . . . ?
C26 N2 C29 C28 0.1(6) . . . . ?
Fe2 N2 C29 C28 -161.5(3) . . . . ?
C26 N2 C29 C30 174.9(5) . . . . ?
Fe2 N2 C29 C30 13.4(7) . . . . ?
C27 C28 C29 N2 -0.5(6) . . . . ?
C32 C28 C29 N2 179.3(5) . . . . ?
C27 C28 C29 C30 -175.0(5) . . . . ?
C32 C28 C29 C30 4.7(8) . . . . ?
N2 C29 C30 P4 -8.1(7) . . . . ?
C28 C29 C30 P4 166.0(4) . . . . ?
C41 P4 C30 C29 120.0(4) . . . . ?
C45 P4 C30 C29 -121.7(4) . . . . ?
Fe2 P4 C30 C29 1.1(4) . . . . ?
C25 P3 C33 C36 172.6(3) . . . . ?
C37 P3 C33 C36 -76.6(4) . . . . ?
Fe2 P3 C33 C36 64.4(4) . . . . ?
C25 P3 C33 C35 -63.5(4) . . . . ?
C37 P3 C33 C35 47.3(4) . . . . ?
Fe2 P3 C33 C35 -171.7(3) . . . . ?
C25 P3 C33 C34 55.5(4) . . . . ?
C37 P3 C33 C34 166.3(3) . . . . ?
Fe2 P3 C33 C34 -52.7(4) . . . . ?
C25 P3 C37 C40 166.4(4) . . . . ?
C33 P3 C37 C40 54.2(5) . . . . ?
Fe2 P3 C37 C40 -85.2(4) . . . . ?
C25 P3 C37 C38 -77.3(4) . . . . ?
C33 P3 C37 C38 170.6(4) . . . . ?
Fe2 P3 C37 C38 31.1(4) . . . . ?
C25 P3 C37 C39 41.2(5) . . . . ?
C33 P3 C37 C39 -70.9(5) . . . . ?
Fe2 P3 C37 C39 149.6(4) . . . . ?
C30 P4 C41 C44 178.1(4) . . . . ?
C45 P4 C41 C44 65.9(4) . . . . ?
Fe2 P4 C41 C44 -73.7(4) . . . . ?
C30 P4 C41 C43 -65.5(4) . . . . ?
C45 P4 C41 C43 -177.7(3) . . . . ?
Fe2 P4 C41 C43 42.8(4) . . . . ?
C30 P4 C41 C42 52.7(5) . . . . ?
C45 P4 C41 C42 -59.5(5) . . . . ?
Fe2 P4 C41 C42 160.9(4) . . . . ?
C30 P4 C45 C48 168.6(4) . . . . ?
C41 P4 C45 C48 -80.4(4) . . . . ?
Fe2 P4 C45 C48 57.9(4) . . . . ?
C30 P4 C45 C47 50.7(5) . . . . ?
C41 P4 C45 C47 161.8(4) . . . . ?
Fe2 P4 C45 C47 -59.9(4) . . . . ?
C30 P4 C45 C46 -68.6(4) . . . . ?
C41 P4 C45 C46 42.4(5) . . . . ?
Fe2 P4 C45 C46 -179.3(3) . . . . ?
C54 C49 C50 C51 -1.4(6) . . . . ?
B1 C49 C50 C51 -172.3(4) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C49 C50 C51 C55 -177.4(4) . . . . ?
C50 C51 C52 C53 1.9(6) . . . . ?
C55 C51 C52 C53 179.1(4) . . . . ?
C51 C52 C53 C54 -2.0(6) . . . . ?
C51 C52 C53 C56 179.0(4) . . . . ?
C52 C53 C54 C49 0.4(6) . . . . ?
C56 C53 C54 C49 179.4(4) . . . . ?
C50 C49 C54 C53 1.3(6) . . . . ?
B1 C49 C54 C53 172.0(4) . . . . ?
C52 C51 C55 F2 -97.7(6) . . . . ?
C50 C51 C55 F2 79.5(6) . . . . ?
C52 C51 C55 F1 142.8(4) . . . . ?
C50 C51 C55 F1 -40.0(6) . . . . ?
C52 C51 C55 F3 23.5(6) . . . . ?
C50 C51 C55 F3 -159.4(4) . . . . ?
C54 C53 C56 F5 -85.1(7) . . . . ?
C52 C53 C56 F5 93.9(7) . . . . ?
C54 C53 C56 F4 150.9(6) . . . . ?
C52 C53 C56 F4 -30.2(8) . . . . ?
C54 C53 C56 F6 31.3(8) . . . . ?
C52 C53 C56 F6 -149.7(6) . . . . ?
C62 C57 C58 C59 0.5(6) . . . . ?
B1 C57 C58 C59 175.4(4) . . . . ?
C57 C58 C59 C60 -0.2(7) . . . . ?
C57 C58 C59 C63 -179.4(5) . . . . ?
C58 C59 C60 C61 -0.1(7) . . . . ?
C63 C59 C60 C61 179.1(5) . . . . ?
C59 C60 C61 C62 0.1(7) . . . . ?
C59 C60 C61 C64 178.4(5) . . . . ?
C60 C61 C62 C57 0.2(7) . . . . ?
C64 C61 C62 C57 -178.1(4) . . . . ?
C58 C57 C62 C61 -0.5(6) . . . . ?
B1 C57 C62 C61 -175.2(4) . . . . ?
C60 C59 C63 F7 172.9(7) . . . . ?
C58 C59 C63 F7 -8.0(10) . . . . ?
C60 C59 C63 F8 47.5(8) . . . . ?
C58 C59 C63 F8 -133.4(6) . . . . ?
C60 C59 C63 F9 -61.9(8) . . . . ?
C58 C59 C63 F9 117.3(7) . . . . ?
C60 C61 C64 F12 -116.5(7) . . . . ?
C62 C61 C64 F12 61.8(8) . . . . ?
C60 C61 C64 F10 9.1(9) . . . . ?
C62 C61 C64 F10 -172.6(6) . . . . ?
C60 C61 C64 F11 125.8(6) . . . . ?
C62 C61 C64 F11 -55.9(7) . . . . ?
C70 C65 C66 C67 -1.9(6) . . . . ?
B1 C65 C66 C67 -174.5(4) . . . . ?
C65 C66 C67 C68 0.3(7) . . . . ?
C65 C66 C67 C71 -180.0(5) . . . . ?
C66 C67 C68 C69 1.1(7) . . . . ?
C71 C67 C68 C69 -178.6(4) . . . . ?
C67 C68 C69 C70 -0.9(6) . . . . ?
C67 C68 C69 C72 179.0(4) . . . . ?
C68 C69 C70 C65 -0.8(6) . . . . ?
C72 C69 C70 C65 179.3(4) . . . . ?
C66 C65 C70 C69 2.1(6) . . . . ?
B1 C65 C70 C69 174.7(4) . . . . ?
C68 C67 C71 F15 -83.5(8) . . . . ?
C66 C67 C71 F15 96.8(7) . . . . ?
C68 C67 C71 F13 34.6(9) . . . . ?
C66 C67 C71 F13 -145.1(7) . . . . ?
C68 C67 C71 F14 156.3(6) . . . . ?
C66 C67 C71 F14 -23.5(8) . . . . ?
C68 C69 C72 F16 -9.3(7) . . . . ?
C70 C69 C72 F16 170.6(4) . . . . ?
C68 C69 C72 F18 -132.2(5) . . . . ?
C70 C69 C72 F18 47.7(6) . . . . ?
C68 C69 C72 F17 110.5(5) . . . . ?
C70 C69 C72 F17 -69.6(6) . . . . ?
C78 C73 C74 C75 2.7(6) . . . . ?
B1 C73 C74 C75 -180.0(4) . . . . ?
C73 C74 C75 C76 -1.2(7) . . . . ?
C73 C74 C75 C79 176.3(4) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C79 C75 C76 C77 -178.5(4) . . . . ?
C75 C76 C77 C78 1.6(6) . . . . ?
C75 C76 C77 C80 -177.3(4) . . . . ?
C76 C77 C78 C73 0.1(6) . . . . ?
C80 C77 C78 C73 178.9(4) . . . . ?
C74 C73 C78 C77 -2.1(6) . . . . ?
B1 C73 C78 C77 -179.3(4) . . . . ?
C74 C75 C79 F21 -96.2(6) . . . . ?
C76 C75 C79 F21 81.2(6) . . . . ?
C74 C75 C79 F20 26.4(7) . . . . ?
C76 C75 C79 F20 -156.2(5) . . . . ?
C74 C75 C79 F19 145.3(5) . . . . ?
C76 C75 C79 F19 -37.3(7) . . . . ?
C76 C77 C80 F23 -36.3(6) . . . . ?
C78 C77 C80 F23 144.9(4) . . . . ?
C76 C77 C80 F24 -157.8(4) . . . . ?
C78 C77 C80 F24 23.3(6) . . . . ?
C76 C77 C80 F22 84.1(5) . . . . ?
C78 C77 C80 F22 -94.7(5) . . . . ?
C86 C81 C82 C83 3.0(7) . . . . ?
B2 C81 C82 C83 177.9(4) . . . . ?
C81 C82 C83 C84 -3.1(7) . . . . ?
C81 C82 C83 C87 175.0(4) . . . . ?
C82 C83 C84 C85 0.7(7) . . . . ?
C87 C83 C84 C85 -177.3(4) . . . . ?
C83 C84 C85 C86 1.6(7) . . . . ?
C83 C84 C85 C88 -178.2(4) . . . . ?
C84 C85 C86 C81 -1.6(7) . . . . ?
C88 C85 C86 C81 178.1(4) . . . . ?
C82 C81 C86 C85 -0.6(7) . . . . ?
B2 C81 C86 C85 -175.4(4) . . . . ?
C84 C83 C87 F27 97.3(6) . . . . ?
C82 C83 C87 F27 -80.8(6) . . . . ?
C84 C83 C87 F25 -144.2(5) . . . . ?
C82 C83 C87 F25 37.7(6) . . . . ?
C84 C83 C87 F26 -24.1(7) . . . . ?
C82 C83 C87 F26 157.8(4) . . . . ?
C84 C85 C88 F29 1.1(7) . . . . ?
C86 C85 C88 F29 -178.7(4) . . . . ?
C84 C85 C88 F30 123.5(5) . . . . ?
C86 C85 C88 F30 -56.3(6) . . . . ?
C84 C85 C88 F28 -118.5(5) . . . . ?
C86 C85 C88 F28 61.8(6) . . . . ?
C94 C89 C90 C91 -0.8(7) . . . . ?
B2 C89 C90 C91 178.4(5) . . . . ?
C89 C90 C91 C92 0.8(8) . . . . ?
C89 C90 C91 C95 -179.7(5) . . . . ?
C90 C91 C92 C93 -0.5(7) . . . . ?
C95 C91 C92 C93 -180.0(5) . . . . ?
C91 C92 C93 C94 0.2(7) . . . . ?
C91 C92 C93 C96 178.9(5) . . . . ?
C90 C89 C94 C93 0.5(7) . . . . ?
B2 C89 C94 C93 -178.6(4) . . . . ?
C92 C93 C94 C89 -0.2(7) . . . . ?
C96 C93 C94 C89 -178.9(5) . . . . ?
C92 C91 C95 F31 107.1(7) . . . . ?
C90 C91 C95 F31 -72.4(8) . . . . ?
C92 C91 C95 F32 -132.9(6) . . . . ?
C90 C91 C95 F32 47.5(8) . . . . ?
C92 C91 C95 F33 -12.7(9) . . . . ?
C90 C91 C95 F33 167.8(6) . . . . ?
C92 C93 C96 F35 -74.4(7) . . . . ?
C94 C93 C96 F35 104.3(7) . . . . ?
C92 C93 C96 F34 46.9(7) . . . . ?
C94 C93 C96 F34 -134.3(5) . . . . ?
C92 C93 C96 F36 163.6(5) . . . . ?
C94 C93 C96 F36 -17.7(8) . . . . ?
C102 C97 C98 C99 0.5(7) . . . . ?
B2 C97 C98 C99 179.1(4) . . . . ?
C97 C98 C99 C100 -0.2(8) . . . . ?
C97 C98 C99 C103 179.4(6) . . . . ?
C98 C99 C100 C101 0.1(7) . . . . ?
C103 C99 C100 C101 -179.5(6) . . . . ?
C99 C100 C101 C102 -0.4(7) . . . . ?
C99 C100 C101 C104 -178.2(5) . . . . ?
C100 C101 C102 C97 0.8(7) . . . . ?
C104 C101 C102 C97 178.6(5) . . . . ?
C98 C97 C102 C101 -0.8(7) . . . . ?
B2 C97 C102 C101 -179.3(4) . . . . ?
C98 C99 C103 F37 36.6(10) . . . . ?
C100 C99 C103 F37 -143.9(7) . . . . ?
C98 C99 C103 F39 162.8(6) . . . . ?
C100 C99 C103 F39 -17.7(10) . . . . ?
C98 C99 C103 F38 -82.5(8) . . . . ?
C100 C99 C103 F38 97.1(7) . . . . ?
C100 C101 C104 F42 96.0(7) . . . . ?
C102 C101 C104 F42 -81.8(8) . . . . ?
C100 C101 C104 F41 -142.0(6) . . . . ?
C102 C101 C104 F41 40.1(8) . . . . ?
C100 C101 C104 F40 -26.2(8) . . . . ?
C102 C101 C104 F40 155.9(5) . . . . ?
C110 C105 C106 C107 -0.3(8) . . . . ?
B2 C105 C106 C107 175.6(5) . . . . ?
C105 C106 C107 C108 0.1(10) . . . . ?
C105 C106 C107 C111 178.4(7) . . . . ?
C106 C107 C108 C109 -0.5(9) . . . . ?
C111 C107 C108 C109 -178.8(7) . . . . ?
C107 C108 C109 C110 1.2(9) . . . . ?
C107 C108 C109 C112 -178.6(6) . . . . ?
C108 C109 C110 C105 -1.4(8) . . . . ?
C112 C109 C110 C105 178.3(6) . . . . ?
C106 C105 C110 C109 1.0(8) . . . . ?
B2 C105 C110 C109 -174.5(5) . . . . ?
C108 C107 C111 F43 99.8(8) . . . . ?
C106 C107 C111 F43 -78.5(9) . . . . ?
C108 C107 C111 F44 -140.5(6) . . . . ?
C106 C107 C111 F44 41.2(10) . . . . ?
C108 C107 C111 F45 -25.9(11) . . . . ?
C106 C107 C111 F45 155.8(7) . . . . ?
C108 C109 C112 F48 -102.5(10) . . . . ?
C110 C109 C112 F48 77.8(11) . . . . ?
C108 C109 C112 F46 20.6(11) . . . . ?
C110 C109 C112 F46 -159.1(8) . . . . ?
C108 C109 C112 F47 145.2(10) . . . . ?
C110 C109 C112 F47 -34.6(12) . . . . ?
C115 O1 C114 C113 168.8(9) . . . . ?
C114 O1 C115 C116 66.4(16) . . . . ?
C50 C49 B1 C57 -161.6(4) . . . . ?
C54 C49 B1 C57 28.2(5) . . . . ?
C50 C49 B1 C73 -41.6(5) . . . . ?
C54 C49 B1 C73 148.1(4) . . . . ?
C50 C49 B1 C65 77.5(4) . . . . ?
C54 C49 B1 C65 -92.8(4) . . . . ?
C62 C57 B1 C49 -139.9(4) . . . . ?
C58 C57 B1 C49 45.6(5) . . . . ?
C62 C57 B1 C73 95.4(4) . . . . ?
C58 C57 B1 C73 -79.0(5) . . . . ?
C62 C57 B1 C65 -24.2(6) . . . . ?
C58 C57 B1 C65 161.4(4) . . . . ?
C74 C73 B1 C49 158.7(4) . . . . ?
C78 C73 B1 C49 -24.3(6) . . . . ?
C74 C73 B1 C57 -77.1(4) . . . . ?
C78 C73 B1 C57 100.0(5) . . . . ?
C74 C73 B1 C65 43.7(5) . . . . ?
C78 C73 B1 C65 -139.2(4) . . . . ?
C66 C65 B1 C49 76.2(5) . . . . ?
C70 C65 B1 C49 -95.9(4) . . . . ?
C66 C65 B1 C57 -45.5(5) . . . . ?
C70 C65 B1 C57 142.3(4) . . . . ?
C66 C65 B1 C73 -162.3(4) . . . . ?
C70 C65 B1 C73 25.6(5) . . . . ?
C94 C89 B2 C81 111.1(5) . . . . ?
C90 C89 B2 C81 -68.0(5) . . . . ?
C94 C89 B2 C97 -6.6(6) . . . . ?
C90 C89 B2 C97 174.3(4) . . . . ?
C94 C89 B2 C105 -126.0(5) . . . . ?
C90 C89 B2 C105 54.9(6) . . . . ?
C86 C81 B2 C89 -4.5(7) . . . . ?
C82 C81 B2 C89 -178.9(4) . . . . ?
C86 C81 B2 C97 116.7(5) . . . . ?
C82 C81 B2 C97 -57.8(5) . . . . ?
C86 C81 B2 C105 -123.5(5) . . . . ?
C82 C81 B2 C105 62.0(6) . . . . ?
C98 C97 B2 C89 72.7(5) . . . . ?
C102 C97 B2 C89 -108.9(5) . . . . ?
C98 C97 B2 C81 -47.2(5) . . . . ?
C102 C97 B2 C81 131.3(4) . . . . ?
C98 C97 B2 C105 -169.4(4) . . . . ?
C102 C97 B2 C105 9.0(6) . . . . ?
C110 C105 B2 C89 -139.5(5) . . . . ?
C106 C105 B2 C89 45.1(6) . . . . ?
C110 C105 B2 C81 -18.6(7) . . . . ?
C106 C105 B2 C81 166.0(5) . . . . ?
C110 C105 B2 C97 99.4(6) . . . . ?
C106 C105 B2 C97 -75.9(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_20170623FePNPN2BArF4
_database_code_depnum_ccdc_archive 'CCDC 1565341'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H55 B F24 Fe N3 P2'
_chemical_formula_moiety         'C54 H55 B F24 Fe N3 P2'
_chemical_formula_weight         1330.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2583(15)
_cell_length_b                   12.4893(14)
_cell_length_c                   21.819(3)
_cell_angle_alpha                87.436(6)
_cell_angle_beta                 73.611(5)
_cell_angle_gamma                88.777(6)
_cell_volume                     3201.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13530
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1354.00
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.981

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28949
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14219
_reflns_number_gt                4665
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2876
_refine_ls_R_factor_gt           0.1199
_refine_ls_wR_factor_ref         0.2333
_refine_ls_wR_factor_gt          0.1878
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14219
_refine_ls_number_parameters     776
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+9.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.34004(11) 0.27795(9) 0.27455(5) 0.0523(4) Uani 1 1 d . . . . .
P1 P 0.3097(2) 0.32501(18) 0.17925(10) 0.0624(7) Uani 1 1 d . . . . .
P2 P 0.34509(19) 0.19723(15) 0.36852(9) 0.0454(5) Uani 1 1 d . . . . .
F1 F 1.0982(8) 0.7563(6) 0.4079(5) 0.188(5) Uani 1 1 d . . . . .
F2 F 1.1846(6) 0.6441(11) 0.3538(4) 0.224(6) Uani 1 1 d . . . . .
F3 F 1.1026(6) 0.6091(6) 0.4433(4) 0.149(3) Uani 1 1 d . . . . .
F4 F 0.8010(5) 0.3697(4) 0.4427(3) 0.0956(19) Uani 1 1 d . . . . .
F5 F 0.6595(5) 0.4401(4) 0.4181(3) 0.0863(17) Uani 1 1 d . . . . .
F6 F 0.7852(5) 0.3585(4) 0.3488(3) 0.0889(17) Uani 1 1 d . . . . .
F7 F 0.8856(8) 0.4418(6) 0.0825(3) 0.142(3) Uani 1 1 d . . . . .
F8 F 0.7374(12) 0.5746(9) 0.0804(6) 0.120(4) Uiso 0.6 1 d . . P . .
F9 F 0.8809(10) 0.5563(7) 0.0095(5) 0.084(3) Uiso 0.6 1 d . . P . .
F10 F 1.1956(7) 0.8608(8) 0.0900(4) 0.181(4) Uani 1 1 d . . . . .
F11 F 1.2463(7) 0.7062(7) 0.0717(5) 0.185(4) Uani 1 1 d . . . . .
F12 F 1.1871(8) 0.7925(8) 0.0078(3) 0.183(4) Uani 1 1 d . . . . .
F13 F 0.7973(8) 1.1467(5) 0.1456(3) 0.147(3) Uani 1 1 d . . . . .
F14 F 0.9642(8) 1.1853(7) 0.1422(4) 0.159(3) Uani 1 1 d . . . . .
F15 F 0.8321(8) 1.2671(5) 0.2007(3) 0.162(3) Uani 1 1 d . . . . .
F16 F 0.9486(5) 1.1726(4) 0.3956(3) 0.0963(19) Uani 1 1 d . . . . .
F17 F 0.9438(5) 1.0123(4) 0.4277(2) 0.0829(16) Uani 1 1 d . . . . .
F18 F 0.7912(6) 1.1012(5) 0.4431(3) 0.109(2) Uani 1 1 d . . . . .
F19 F 0.5112(7) 0.7686(7) 0.1352(3) 0.152(3) Uani 1 1 d . . . . .
F20 F 0.3475(6) 0.7808(5) 0.2029(3) 0.113(2) Uani 1 1 d . . . . .
F21 F 0.4482(6) 0.9179(6) 0.1740(3) 0.123(2) Uani 1 1 d . . . . .
F22 F 0.3163(6) 0.7925(5) 0.4304(3) 0.110(2) Uani 1 1 d . . . . .
F23 F 0.3831(7) 0.6403(5) 0.4290(3) 0.144(3) Uani 1 1 d . . . . .
F24 F 0.4562(5) 0.7660(5) 0.4634(2) 0.105(2) Uani 1 1 d . . . . .
F25 F 0.7408(16) 0.4858(12) 0.1248(8) 0.100(5) Uiso 0.4 1 d . . P . .
F26 F 0.8165(17) 0.5402(12) 0.0345(9) 0.092(5) Uiso 0.4 1 d . . P . .
N1 N 0.2590(5) 0.1500(5) 0.2674(3) 0.0472(17) Uani 1 1 d . . . . .
N2 N 0.4169(8) 0.3940(6) 0.2796(3) 0.079(2) Uani 1 1 d . . . . .
N3 N 0.4711(9) 0.4667(7) 0.2817(4) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.2546(8) 0.1974(6) 0.1580(4) 0.068(3) Uani 1 1 d . . . . .
H1A H 0.184185 0.211425 0.145083 0.082 Uiso 1 1 calc R U . . .
H1B H 0.311834 0.164636 0.122092 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2306(7) 0.1241(7) 0.2169(4) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.1772(7) 0.0208(6) 0.2256(4) 0.059(2) Uani 1 1 d . . . . .
H3A H 0.221944 -0.030587 0.194781 0.071 Uiso 1 1 calc R U . . .
H3B H 0.098953 0.026078 0.221375 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1772(7) -0.0095(6) 0.2905(4) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.146705 -0.073709 0.313311 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2267(7) 0.0674(5) 0.3128(4) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.2437(8) 0.0838(6) 0.3773(4) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.275083 0.017768 0.392955 0.077 Uiso 1 1 calc R U . . .
H6B H 0.170158 0.101102 0.408509 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4337(11) 0.3559(10) 0.1099(4) 0.094(4) Uani 1 1 d . . . . .
C8 C 0.5280(10) 0.2822(11) 0.1178(5) 0.124(5) Uani 1 1 d . . . . .
H8A H 0.535110 0.286420 0.161286 0.149 Uiso 1 1 calc R U . . .
H8B H 0.599637 0.303730 0.086850 0.149 Uiso 1 1 calc R U . . .
H8C H 0.510468 0.208415 0.110597 0.149 Uiso 1 1 calc R U . . .
C9 C 0.4091(11) 0.3443(10) 0.0450(4) 0.117(4) Uani 1 1 d . . . . .
H9A H 0.384507 0.270960 0.042172 0.141 Uiso 1 1 calc R U . . .
H9B H 0.478232 0.359516 0.010320 0.141 Uiso 1 1 calc R U . . .
H9C H 0.348847 0.394920 0.041422 0.141 Uiso 1 1 calc R U . . .
C10 C 0.4670(11) 0.4714(11) 0.1117(5) 0.124(5) Uani 1 1 d . . . . .
H10A H 0.519318 0.493637 0.070318 0.148 Uiso 1 1 calc R U . . .
H10B H 0.504430 0.478440 0.145445 0.148 Uiso 1 1 calc R U . . .
H10C H 0.398756 0.517092 0.120342 0.148 Uiso 1 1 calc R U . . .
C11 C 0.1853(10) 0.4211(7) 0.1889(5) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.0886(9) 0.3691(8) 0.2421(5) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.019134 0.412477 0.247582 0.113 Uiso 1 1 calc R U . . .
H12B H 0.109753 0.364966 0.282183 0.113 Uiso 1 1 calc R U . . .
H12C H 0.075141 0.296812 0.230258 0.113 Uiso 1 1 calc R U . . .
C13 C 0.1508(10) 0.4397(8) 0.1269(5) 0.103(4) Uani 1 1 d . . . . .
H13A H 0.207400 0.484956 0.096640 0.124 Uiso 1 1 calc R U . . .
H13B H 0.076276 0.475388 0.136322 0.124 Uiso 1 1 calc R U . . .
H13C H 0.146749 0.370672 0.108017 0.124 Uiso 1 1 calc R U . . .
C14 C 0.2152(12) 0.5250(8) 0.2123(6) 0.121(5) Uani 1 1 d . . . . .
H14A H 0.248820 0.510124 0.247623 0.145 Uiso 1 1 calc R U . . .
H14B H 0.146282 0.568844 0.227280 0.145 Uiso 1 1 calc R U . . .
H14C H 0.269986 0.563816 0.177314 0.145 Uiso 1 1 calc R U . . .
C15 C 0.4818(7) 0.1280(6) 0.3652(4) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.4851(8) 0.0580(7) 0.4223(4) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.553940 0.013254 0.411662 0.089 Uiso 1 1 calc R U . . .
H16B H 0.417899 0.012145 0.434631 0.089 Uiso 1 1 calc R U . . .
H16C H 0.485505 0.103023 0.457874 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5115(8) 0.0641(7) 0.3043(4) 0.070(3) Uani 1 1 d . . . . .
H17A H 0.454419 0.008502 0.308330 0.084 Uiso 1 1 calc R U . . .
H17B H 0.586590 0.030485 0.298231 0.084 Uiso 1 1 calc R U . . .
H17C H 0.512533 0.112369 0.267526 0.084 Uiso 1 1 calc R U . . .
C18 C 0.5790(8) 0.2150(8) 0.3543(5) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.652900 0.178832 0.347480 0.111 Uiso 1 1 calc R U . . .
H18B H 0.564501 0.258639 0.392106 0.111 Uiso 1 1 calc R U . . .
H18C H 0.579324 0.261266 0.316796 0.111 Uiso 1 1 calc R U . . .
C19 C 0.2822(7) 0.2747(6) 0.4419(4) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.2524(9) 0.2025(7) 0.5029(4) 0.070(3) Uani 1 1 d . . . . .
H20A H 0.200409 0.146306 0.498937 0.084 Uiso 1 1 calc R U . . .
H20B H 0.215633 0.245482 0.539674 0.084 Uiso 1 1 calc R U . . .
H20C H 0.321989 0.169464 0.508974 0.084 Uiso 1 1 calc R U . . .
C21 C 0.1778(9) 0.3282(7) 0.4324(4) 0.083(3) Uani 1 1 d . . . . .
H21A H 0.139156 0.367301 0.470535 0.099 Uiso 1 1 calc R U . . .
H21B H 0.126683 0.273942 0.425125 0.099 Uiso 1 1 calc R U . . .
H21C H 0.199048 0.378400 0.395230 0.099 Uiso 1 1 calc R U . . .
C22 C 0.3658(9) 0.3601(7) 0.4475(4) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.327033 0.410366 0.480040 0.094 Uiso 1 1 calc R U . . .
H22B H 0.394485 0.399066 0.406230 0.094 Uiso 1 1 calc R U . . .
H22C H 0.429476 0.325739 0.459834 0.094 Uiso 1 1 calc R U . . .
C23 C 0.8582(6) 0.6934(5) 0.3142(3) 0.0380(18) Uani 1 1 d . . . . .
C24 C 0.9538(6) 0.7070(6) 0.3330(3) 0.0429(19) Uani 1 1 d . . . . .
H24 H 0.996840 0.769958 0.317771 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9915(7) 0.6378(6) 0.3714(3) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.9339(7) 0.5436(5) 0.3941(3) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.959706 0.493362 0.421038 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8351(7) 0.5259(5) 0.3754(3) 0.0421(19) Uani 1 1 d . . . . .
C28 C 0.7990(7) 0.5977(6) 0.3361(3) 0.0444(19) Uani 1 1 d . . . . .
H28 H 0.733043 0.582784 0.323480 0.053 Uiso 1 1 calc R U . . .
C29 C 1.0931(8) 0.6588(7) 0.3945(5) 0.058(2) Uani 1 1 d . . . . .
C30 C 0.7710(9) 0.4257(6) 0.3972(5) 0.062(2) Uani 1 1 d . . . . .
C31 C 0.8836(8) 0.7382(6) 0.1934(3) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.8363(8) 0.6575(6) 0.1657(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.764013 0.629296 0.188091 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8909(10) 0.6201(8) 0.1086(5) 0.075(3) Uani 1 1 d . . . . .
C34 C 0.9991(12) 0.6647(9) 0.0743(4) 0.091(4) Uani 1 1 d . . . . .
H34 H 1.036550 0.642867 0.032398 0.109 Uiso 1 1 calc R U . . .
C35 C 1.0471(9) 0.7375(7) 0.1020(4) 0.062(3) Uani 1 1 d . . . . .
C36 C 0.9890(8) 0.7762(6) 0.1592(4) 0.059(2) Uani 1 1 d . . . . .
H36 H 1.022061 0.831403 0.176432 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8340(14) 0.5313(13) 0.0834(7) 0.118(5) Uani 1 1 d . . . . .
C38 C 1.1689(14) 0.7762(10) 0.0706(6) 0.114(5) Uani 1 1 d . . . . .
C39 C 0.8447(7) 0.9049(6) 0.2746(3) 0.047(2) Uani 1 1 d . . . . .
C40 C 0.8444(7) 0.9832(6) 0.2263(4) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.833973 0.961439 0.187208 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8590(7) 1.0922(6) 0.2340(4) 0.054(2) Uani 1 1 d . . . . .
C42 C 0.8779(7) 1.1245(6) 0.2890(4) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.892020 1.197831 0.293335 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8764(7) 1.0504(6) 0.3388(4) 0.053(2) Uani 1 1 d . . . . .
C44 C 0.8562(7) 0.9416(5) 0.3307(3) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.850282 0.891737 0.365609 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8589(12) 1.1680(8) 0.1817(5) 0.083(3) Uani 1 1 d . . . . .
C46 C 0.8902(9) 1.0844(6) 0.3993(4) 0.056(2) Uani 1 1 d . . . . .
C47 C 0.6759(7) 0.7771(5) 0.2780(4) 0.0411(19) Uani 1 1 d . . . . .
C48 C 0.6233(8) 0.7946(6) 0.2319(4) 0.051(2) Uani 1 1 d . . . . .
H48 H 0.669166 0.808403 0.189361 0.061 Uiso 1 1 calc R U . . .
C49 C 0.5059(9) 0.7937(6) 0.2428(4) 0.056(2) Uani 1 1 d . . . . .
C50 C 0.4394(8) 0.7750(6) 0.3021(4) 0.053(2) Uani 1 1 d . . . . .
H50 H 0.359305 0.772038 0.309381 0.064 Uiso 1 1 calc R U . . .
C51 C 0.4841(8) 0.7599(6) 0.3526(4) 0.048(2) Uani 1 1 d . . . . .
C52 C 0.6019(8) 0.7621(5) 0.3397(3) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.633897 0.752946 0.374492 0.055 Uiso 1 1 calc R U . . .
C53 C 0.4585(11) 0.8153(10) 0.1881(5) 0.084(3) Uani 1 1 d . . . . .
C54 C 0.4141(9) 0.7379(8) 0.4173(5) 0.068(3) Uani 1 1 d . . . . .
B1 B 0.8151(9) 0.7790(6) 0.2651(4) 0.048(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.770(9) . ?
Fe1 N1 1.935(6) . ?
Fe1 P2 2.260(2) . ?
Fe1 P1 2.264(2) . ?
P1 C7 1.851(11) . ?
P1 C1 1.871(8) . ?
P1 C11 1.890(11) . ?
P2 C15 1.854(9) . ?
P2 C19 1.872(8) . ?
P2 C6 1.872(7) . ?
F1 C29 1.272(9) . ?
F2 C29 1.235(10) . ?
F3 C29 1.241(9) . ?
F4 C30 1.320(9) . ?
F5 C30 1.325(10) . ?
F6 C30 1.349(9) . ?
F7 C37 1.271(14) . ?
F8 F26 1.27(2) . ?
F8 C37 1.308(17) . ?
F8 F25 1.448(18) . ?
F9 F26 0.845(19) . ?
F9 C37 1.570(17) . ?
F10 C38 1.239(12) . ?
F11 C38 1.281(14) . ?
F12 C38 1.334(13) . ?
F13 C45 1.274(12) . ?
F14 C45 1.351(13) . ?
F15 C45 1.328(10) . ?
F16 C46 1.313(9) . ?
F17 C46 1.334(9) . ?
F18 C46 1.335(10) . ?
F19 C53 1.310(11) . ?
F20 C53 1.381(12) . ?
F21 C53 1.316(11) . ?
F22 C54 1.332(10) . ?
F23 C54 1.278(10) . ?
F24 C54 1.315(9) . ?
F25 C37 1.36(2) . ?
F26 C37 1.146(17) . ?
N1 C2 1.301(8) . ?
N1 C5 1.382(9) . ?
N2 N3 1.146(9) . ?
C1 C2 1.507(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.439(11) . ?
C3 C4 1.449(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.327(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.505(15) . ?
C7 C10 1.513(14) . ?
C7 C9 1.541(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.504(12) . ?
C11 C13 1.536(11) . ?
C11 C12 1.537(13) . ?
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 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.499(10) . ?
C15 C17 1.529(10) . ?
C15 C18 1.590(12) . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.492(11) . ?
C19 C22 1.527(11) . ?
C19 C20 1.533(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.362(9) . ?
C23 C28 1.404(9) . ?
C23 B1 1.662(11) . ?
C24 C25 1.341(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(10) . ?
C25 C29 1.502(11) . ?
C26 C27 1.407(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(9) . ?
C27 C30 1.479(10) . ?
C28 H28 0.9500 . ?
C31 C36 1.378(11) . ?
C31 C32 1.413(10) . ?
C31 B1 1.650(11) . ?
C32 C33 1.337(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.436(14) . ?
C33 C37 1.524(16) . ?
C34 C35 1.345(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(11) . ?
C35 C38 1.535(16) . ?
C36 H36 0.9500 . ?
C39 C44 1.369(9) . ?
C39 C40 1.406(9) . ?
C39 B1 1.657(11) . ?
C40 C41 1.400(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(10) . ?
C41 C45 1.450(12) . ?
C42 C43 1.393(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.414(10) . ?
C43 C46 1.459(10) . ?
C44 H44 0.9500 . ?
C47 C48 1.346(9) . ?
C47 C52 1.402(10) . ?
C47 B1 1.650(12) . ?
C48 C49 1.392(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.333(10) . ?
C49 C53 1.480(12) . ?
C50 C51 1.366(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(10) . ?
C51 C54 1.449(12) . ?
C52 H52 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
N2 Fe1 N1 178.6(4) . . ?
N2 Fe1 P2 97.5(2) . . ?
N1 Fe1 P2 83.04(18) . . ?
N2 Fe1 P1 96.1(2) . . ?
N1 Fe1 P1 83.43(19) . . ?
P2 Fe1 P1 166.43(9) . . ?
C7 P1 C1 103.5(5) . . ?
C7 P1 C11 115.1(5) . . ?
C1 P1 C11 103.5(4) . . ?
C7 P1 Fe1 118.8(4) . . ?
C1 P1 Fe1 101.8(3) . . ?
C11 P1 Fe1 111.5(3) . . ?
C15 P2 C19 115.4(4) . . ?
C15 P2 C6 103.1(4) . . ?
C19 P2 C6 103.2(4) . . ?
C15 P2 Fe1 113.6(3) . . ?
C19 P2 Fe1 116.3(3) . . ?
C6 P2 Fe1 102.5(3) . . ?
F26 F8 C37 52.9(10) . . ?
F26 F8 F25 96.0(13) . . ?
C37 F8 F25 58.8(10) . . ?
F26 F9 C37 45.3(14) . . ?
C37 F25 F8 55.5(10) . . ?
F9 F26 C37 103(2) . . ?
F9 F26 F8 143(2) . . ?
C37 F26 F8 65.4(13) . . ?
C2 N1 C5 107.8(6) . . ?
C2 N1 Fe1 125.5(6) . . ?
C5 N1 Fe1 126.7(5) . . ?
N3 N2 Fe1 177.0(10) . . ?
C2 C1 P1 106.6(5) . . ?
C2 C1 H1A 110.4 . . ?
P1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N1 C2 C3 111.8(7) . . ?
N1 C2 C1 121.2(8) . . ?
C3 C2 C1 127.0(7) . . ?
C2 C3 C4 101.5(6) . . ?
C2 C3 H3A 111.5 . . ?
C4 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
C4 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 C3 108.7(7) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
C4 C5 N1 110.2(6) . . ?
C4 C5 C6 132.6(7) . . ?
N1 C5 C6 117.0(6) . . ?
C5 C6 P2 107.8(5) . . ?
C5 C6 H6A 110.1 . . ?
P2 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
P2 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 C10 110.1(11) . . ?
C8 C7 C9 112.2(10) . . ?
C10 C7 C9 106.3(9) . . ?
C8 C7 P1 105.9(7) . . ?
C10 C7 P1 109.0(8) . . ?
C9 C7 P1 113.3(8) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 111.0(8) . . ?
C14 C11 C12 108.2(9) . . ?
C13 C11 C12 111.2(9) . . ?
C14 C11 P1 108.8(7) . . ?
C13 C11 P1 112.4(7) . . ?
C12 C11 P1 105.0(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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 111.2(7) . . ?
C16 C15 C18 107.9(7) . . ?
C17 C15 C18 105.7(7) . . ?
C16 C15 P2 116.5(6) . . ?
C17 C15 P2 106.0(5) . . ?
C18 C15 P2 109.0(6) . . ?
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 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 109.2(7) . . ?
C21 C19 C20 110.5(8) . . ?
C22 C19 C20 109.2(6) . . ?
C21 C19 P2 106.0(5) . . ?
C22 C19 P2 109.6(6) . . ?
C20 C19 P2 112.2(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 115.8(7) . . ?
C24 C23 B1 123.7(7) . . ?
C28 C23 B1 120.4(6) . . ?
C25 C24 C23 124.6(7) . . ?
C25 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 C29 123.1(7) . . ?
C26 C25 C29 116.3(7) . . ?
C25 C26 C27 116.7(6) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
C28 C27 C26 121.4(6) . . ?
C28 C27 C30 119.3(7) . . ?
C26 C27 C30 119.2(7) . . ?
C27 C28 C23 120.9(7) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
F2 C29 F3 104.8(10) . . ?
F2 C29 F1 103.2(10) . . ?
F3 C29 F1 103.0(8) . . ?
F2 C29 C25 113.4(8) . . ?
F3 C29 C25 118.7(8) . . ?
F1 C29 C25 112.2(8) . . ?
F4 C30 F5 106.5(8) . . ?
F4 C30 F6 105.4(7) . . ?
F5 C30 F6 104.3(7) . . ?
F4 C30 C27 114.8(8) . . ?
F5 C30 C27 113.9(7) . . ?
F6 C30 C27 111.1(8) . . ?
C36 C31 C32 117.1(7) . . ?
C36 C31 B1 123.1(7) . . ?
C32 C31 B1 119.8(8) . . ?
C33 C32 C31 121.5(10) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.9(9) . . ?
C32 C33 C37 117.6(12) . . ?
C34 C33 C37 123.5(11) . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.1(10) . . ?
C34 C35 C38 121.1(10) . . ?
C36 C35 C38 118.7(9) . . ?
C35 C36 C31 122.4(8) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
F26 C37 F7 104.7(13) . . ?
F26 C37 F8 61.7(12) . . ?
F7 C37 F8 142.6(15) . . ?
F26 C37 F25 107.3(17) . . ?
F7 C37 F25 88.7(15) . . ?
F8 C37 F25 65.8(12) . . ?
F26 C37 C33 121.4(17) . . ?
F7 C37 C33 112.5(11) . . ?
F8 C37 C33 103.6(11) . . ?
F25 C37 C33 116.9(11) . . ?
F26 C37 F9 31.6(11) . . ?
F7 C37 F9 95.0(9) . . ?
F8 C37 F9 87.8(11) . . ?
F25 C37 F9 138.1(13) . . ?
C33 C37 F9 100.1(12) . . ?
F10 C38 F11 107.9(16) . . ?
F10 C38 F12 105.6(10) . . ?
F11 C38 F12 100.5(9) . . ?
F10 C38 C35 116.2(9) . . ?
F11 C38 C35 114.5(9) . . ?
F12 C38 C35 110.6(13) . . ?
C44 C39 C40 116.2(7) . . ?
C44 C39 B1 123.7(7) . . ?
C40 C39 B1 119.7(6) . . ?
C41 C40 C39 122.2(7) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 C45 121.3(8) . . ?
C40 C41 C45 118.9(8) . . ?
C41 C42 C43 120.3(7) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 118.5(7) . . ?
C42 C43 C46 121.0(7) . . ?
C44 C43 C46 120.5(7) . . ?
C39 C44 C43 122.9(7) . . ?
C39 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
F13 C45 F15 106.9(10) . . ?
F13 C45 F14 105.7(10) . . ?
F15 C45 F14 99.4(10) . . ?
F13 C45 C41 117.6(10) . . ?
F15 C45 C41 113.0(9) . . ?
F14 C45 C41 112.5(10) . . ?
F16 C46 F17 104.1(7) . . ?
F16 C46 F18 105.7(7) . . ?
F17 C46 F18 104.2(7) . . ?
F16 C46 C43 115.3(8) . . ?
F17 C46 C43 113.6(7) . . ?
F18 C46 C43 113.0(7) . . ?
C48 C47 C52 114.3(8) . . ?
C48 C47 B1 124.0(7) . . ?
C52 C47 B1 121.6(7) . . ?
C47 C48 C49 123.9(8) . . ?
C47 C48 H48 118.0 . . ?
C49 C48 H48 118.0 . . ?
C50 C49 C48 119.3(8) . . ?
C50 C49 C53 122.0(10) . . ?
C48 C49 C53 118.7(9) . . ?
C49 C50 C51 121.3(9) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 117.6(8) . . ?
C50 C51 C54 122.5(9) . . ?
C52 C51 C54 119.8(8) . . ?
C51 C52 C47 123.4(7) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
F19 C53 F21 107.8(10) . . ?
F19 C53 F20 105.2(9) . . ?
F21 C53 F20 102.2(9) . . ?
F19 C53 C49 115.9(9) . . ?
F21 C53 C49 113.9(9) . . ?
F20 C53 C49 110.6(10) . . ?
F23 C54 F24 107.5(8) . . ?
F23 C54 F22 103.6(9) . . ?
F24 C54 F22 101.8(8) . . ?
F23 C54 C51 114.0(8) . . ?
F24 C54 C51 116.3(9) . . ?
F22 C54 C51 112.3(8) . . ?
C47 B1 C31 112.2(6) . . ?
C47 B1 C39 105.0(6) . . ?
C31 B1 C39 111.9(7) . . ?
C47 B1 C23 112.0(6) . . ?
C31 B1 C23 103.5(6) . . ?
C39 B1 C23 112.5(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
F26 F8 F25 C37 39.3(11) . . . . ?
C37 F9 F26 F8 66(3) . . . . ?
C37 F8 F26 F9 -79(4) . . . . ?
F25 F8 F26 F9 -122(4) . . . . ?
F25 F8 F26 C37 -42.8(13) . . . . ?
C7 P1 C1 C2 134.8(7) . . . . ?
C11 P1 C1 C2 -104.8(7) . . . . ?
Fe1 P1 C1 C2 11.0(6) . . . . ?
C5 N1 C2 C3 -0.3(9) . . . . ?
Fe1 N1 C2 C3 176.4(5) . . . . ?
C5 N1 C2 C1 -179.8(8) . . . . ?
Fe1 N1 C2 C1 -3.1(11) . . . . ?
P1 C1 C2 N1 -6.8(10) . . . . ?
P1 C1 C2 C3 173.8(7) . . . . ?
N1 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C4 -179.6(8) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 N1 1.1(10) . . . . ?
C3 C4 C5 C6 175.2(9) . . . . ?
C2 N1 C5 C4 -0.6(9) . . . . ?
Fe1 N1 C5 C4 -177.2(6) . . . . ?
C2 N1 C5 C6 -175.6(7) . . . . ?
Fe1 N1 C5 C6 7.7(10) . . . . ?
C4 C5 C6 P2 169.4(8) . . . . ?
N1 C5 C6 P2 -16.9(9) . . . . ?
C15 P2 C6 C5 -100.8(6) . . . . ?
C19 P2 C6 C5 138.7(6) . . . . ?
Fe1 P2 C6 C5 17.4(6) . . . . ?
C1 P1 C7 C8 -77.2(8) . . . . ?
C11 P1 C7 C8 170.6(7) . . . . ?
Fe1 P1 C7 C8 34.5(9) . . . . ?
C1 P1 C7 C10 164.4(8) . . . . ?
C11 P1 C7 C10 52.2(9) . . . . ?
Fe1 P1 C7 C10 -83.8(9) . . . . ?
C1 P1 C7 C9 46.2(10) . . . . ?
C11 P1 C7 C9 -66.0(10) . . . . ?
Fe1 P1 C7 C9 158.0(7) . . . . ?
C7 P1 C11 C14 -73.1(8) . . . . ?
C1 P1 C11 C14 174.7(7) . . . . ?
Fe1 P1 C11 C14 66.0(8) . . . . ?
C7 P1 C11 C13 50.3(9) . . . . ?
C1 P1 C11 C13 -61.9(8) . . . . ?
Fe1 P1 C11 C13 -170.6(6) . . . . ?
C7 P1 C11 C12 171.3(6) . . . . ?
C1 P1 C11 C12 59.1(7) . . . . ?
Fe1 P1 C11 C12 -49.6(7) . . . . ?
C19 P2 C15 C16 51.5(7) . . . . ?
C6 P2 C15 C16 -60.3(6) . . . . ?
Fe1 P2 C15 C16 -170.4(5) . . . . ?
C19 P2 C15 C17 175.8(5) . . . . ?
C6 P2 C15 C17 64.0(6) . . . . ?
Fe1 P2 C15 C17 -46.1(6) . . . . ?
C19 P2 C15 C18 -70.8(7) . . . . ?
C6 P2 C15 C18 177.4(6) . . . . ?
Fe1 P2 C15 C18 67.3(6) . . . . ?
C15 P2 C19 C21 176.7(6) . . . . ?
C6 P2 C19 C21 -71.6(7) . . . . ?
Fe1 P2 C19 C21 39.8(7) . . . . ?
C15 P2 C19 C22 58.9(7) . . . . ?
C6 P2 C19 C22 170.6(6) . . . . ?
Fe1 P2 C19 C22 -78.0(6) . . . . ?
C15 P2 C19 C20 -62.6(7) . . . . ?
C6 P2 C19 C20 49.1(7) . . . . ?
Fe1 P2 C19 C20 160.5(5) . . . . ?
C28 C23 C24 C25 -1.9(11) . . . . ?
B1 C23 C24 C25 -178.4(7) . . . . ?
C23 C24 C25 C26 1.2(12) . . . . ?
C23 C24 C25 C29 -175.9(8) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
C29 C25 C26 C27 176.7(7) . . . . ?
C25 C26 C27 C28 0.7(11) . . . . ?
C25 C26 C27 C30 178.9(7) . . . . ?
C26 C27 C28 C23 -1.5(11) . . . . ?
C30 C27 C28 C23 -179.7(7) . . . . ?
C24 C23 C28 C27 2.0(10) . . . . ?
B1 C23 C28 C27 178.6(7) . . . . ?
C24 C25 C29 F2 -77.7(12) . . . . ?
C26 C25 C29 F2 105.1(11) . . . . ?
C24 C25 C29 F3 158.7(9) . . . . ?
C26 C25 C29 F3 -18.5(13) . . . . ?
C24 C25 C29 F1 38.7(13) . . . . ?
C26 C25 C29 F1 -138.5(9) . . . . ?
C28 C27 C30 F4 -169.7(7) . . . . ?
C26 C27 C30 F4 12.1(12) . . . . ?
C28 C27 C30 F5 -46.5(11) . . . . ?
C26 C27 C30 F5 135.2(8) . . . . ?
C28 C27 C30 F6 70.9(10) . . . . ?
C26 C27 C30 F6 -107.3(9) . . . . ?
C36 C31 C32 C33 -0.4(11) . . . . ?
B1 C31 C32 C33 -177.9(7) . . . . ?
C31 C32 C33 C34 -1.3(13) . . . . ?
C31 C32 C33 C37 178.7(9) . . . . ?
C32 C33 C34 C35 4.6(13) . . . . ?
C37 C33 C34 C35 -175.3(10) . . . . ?
C33 C34 C35 C36 -6.2(13) . . . . ?
C33 C34 C35 C38 172.0(10) . . . . ?
C34 C35 C36 C31 4.6(13) . . . . ?
C38 C35 C36 C31 -173.7(9) . . . . ?
C32 C31 C36 C35 -1.2(12) . . . . ?
B1 C31 C36 C35 176.2(7) . . . . ?
F9 F26 C37 F7 -75(2) . . . . ?
F8 F26 C37 F7 142.3(17) . . . . ?
F9 F26 C37 F8 142(2) . . . . ?
F9 F26 C37 F25 -168.6(17) . . . . ?
F8 F26 C37 F25 49.0(14) . . . . ?
F9 F26 C37 C33 53(2) . . . . ?
F8 F26 C37 C33 -89.1(17) . . . . ?
F8 F26 C37 F9 -142(2) . . . . ?
F25 F8 C37 F26 127.8(15) . . . . ?
F26 F8 C37 F7 -77(2) . . . . ?
F25 F8 C37 F7 51(2) . . . . ?
F26 F8 C37 F25 -127.8(15) . . . . ?
F26 F8 C37 C33 118.6(17) . . . . ?
F25 F8 C37 C33 -113.6(12) . . . . ?
F26 F8 C37 F9 18.7(11) . . . . ?
F25 F8 C37 F9 146.5(11) . . . . ?
F8 F25 C37 F26 -46.8(14) . . . . ?
F8 F25 C37 F7 -151.8(11) . . . . ?
F8 F25 C37 C33 93.5(14) . . . . ?
F8 F25 C37 F9 -55.7(19) . . . . ?
C32 C33 C37 F26 124.6(18) . . . . ?
C34 C33 C37 F26 -55(2) . . . . ?
C32 C33 C37 F7 -110.3(13) . . . . ?
C34 C33 C37 F7 69.7(16) . . . . ?
C32 C33 C37 F8 59.7(15) . . . . ?
C34 C33 C37 F8 -120.4(12) . . . . ?
C32 C33 C37 F25 -9.8(19) . . . . ?
C34 C33 C37 F25 170.2(13) . . . . ?
C32 C33 C37 F9 149.9(9) . . . . ?
C34 C33 C37 F9 -30.2(14) . . . . ?
F26 F9 C37 F7 110(2) . . . . ?
F26 F9 C37 F8 -32.5(18) . . . . ?
F26 F9 C37 F25 16(2) . . . . ?
F26 F9 C37 C33 -136(2) . . . . ?
C34 C35 C38 F10 162.3(12) . . . . ?
C36 C35 C38 F10 -19.4(17) . . . . ?
C34 C35 C38 F11 -70.8(16) . . . . ?
C36 C35 C38 F11 107.5(12) . . . . ?
C34 C35 C38 F12 41.9(14) . . . . ?
C36 C35 C38 F12 -139.8(9) . . . . ?
C44 C39 C40 C41 2.2(12) . . . . ?
B1 C39 C40 C41 174.3(8) . . . . ?
C39 C40 C41 C42 2.2(13) . . . . ?
C39 C40 C41 C45 179.3(9) . . . . ?
C40 C41 C42 C43 -3.5(12) . . . . ?
C45 C41 C42 C43 179.4(10) . . . . ?
C41 C42 C43 C44 0.6(12) . . . . ?
C41 C42 C43 C46 -176.6(8) . . . . ?
C40 C39 C44 C43 -5.3(12) . . . . ?
B1 C39 C44 C43 -177.1(8) . . . . ?
C42 C43 C44 C39 4.1(12) . . . . ?
C46 C43 C44 C39 -178.8(8) . . . . ?
C42 C41 C45 F13 -151.1(10) . . . . ?
C40 C41 C45 F13 31.8(15) . . . . ?
C42 C41 C45 F15 -25.9(15) . . . . ?
C40 C41 C45 F15 157.0(10) . . . . ?
C42 C41 C45 F14 85.8(11) . . . . ?
C40 C41 C45 F14 -91.3(12) . . . . ?
C42 C43 C46 F16 -27.3(12) . . . . ?
C44 C43 C46 F16 155.6(8) . . . . ?
C42 C43 C46 F17 -147.3(8) . . . . ?
C44 C43 C46 F17 35.6(12) . . . . ?
C42 C43 C46 F18 94.3(10) . . . . ?
C44 C43 C46 F18 -82.8(10) . . . . ?
C52 C47 C48 C49 -2.7(10) . . . . ?
B1 C47 C48 C49 -179.5(7) . . . . ?
C47 C48 C49 C50 0.3(12) . . . . ?
C47 C48 C49 C53 179.4(8) . . . . ?
C48 C49 C50 C51 2.0(11) . . . . ?
C53 C49 C50 C51 -177.0(8) . . . . ?
C49 C50 C51 C52 -1.6(11) . . . . ?
C49 C50 C51 C54 -179.1(8) . . . . ?
C50 C51 C52 C47 -1.1(10) . . . . ?
C54 C51 C52 C47 176.5(7) . . . . ?
C48 C47 C52 C51 3.1(10) . . . . ?
B1 C47 C52 C51 -180.0(6) . . . . ?
C50 C49 C53 F19 -138.2(11) . . . . ?
C48 C49 C53 F19 42.7(14) . . . . ?
C50 C49 C53 F21 95.8(12) . . . . ?
C48 C49 C53 F21 -83.3(12) . . . . ?
C50 C49 C53 F20 -18.7(13) . . . . ?
C48 C49 C53 F20 162.3(8) . . . . ?
C50 C51 C54 F23 80.0(11) . . . . ?
C52 C51 C54 F23 -97.5(10) . . . . ?
C50 C51 C54 F24 -154.1(8) . . . . ?
C52 C51 C54 F24 28.4(12) . . . . ?
C50 C51 C54 F22 -37.4(12) . . . . ?
C52 C51 C54 F22 145.1(8) . . . . ?
C48 C47 B1 C31 -31.7(9) . . . . ?
C52 C47 B1 C31 151.7(6) . . . . ?
C48 C47 B1 C39 90.1(8) . . . . ?
C52 C47 B1 C39 -86.5(7) . . . . ?
C48 C47 B1 C23 -147.5(6) . . . . ?
C52 C47 B1 C23 35.8(8) . . . . ?
C36 C31 B1 C47 148.6(7) . . . . ?
C32 C31 B1 C47 -34.1(9) . . . . ?
C36 C31 B1 C39 30.8(10) . . . . ?
C32 C31 B1 C39 -151.9(7) . . . . ?
C36 C31 B1 C23 -90.6(8) . . . . ?
C32 C31 B1 C23 86.8(8) . . . . ?
C44 C39 B1 C47 95.5(8) . . . . ?
C40 C39 B1 C47 -76.0(9) . . . . ?
C44 C39 B1 C31 -142.6(8) . . . . ?
C40 C39 B1 C31 45.9(10) . . . . ?
C44 C39 B1 C23 -26.5(11) . . . . ?
C40 C39 B1 C23 162.0(7) . . . . ?
C24 C23 B1 C47 -152.1(7) . . . . ?
C28 C23 B1 C47 31.5(9) . . . . ?
C24 C23 B1 C31 86.9(8) . . . . ?
C28 C23 B1 C31 -89.5(8) . . . . ?
C24 C23 B1 C39 -34.1(10) . . . . ?
C28 C23 B1 C39 149.5(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 0.000 0.000 296 91 ' '
2 0.283 0.550 0.755 7 0 ' '
3 0.716 0.450 0.245 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_FeMe-PNPN2
_database_code_depnum_ccdc_archive 'CCDC 1552143'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H46 Fe N3 P2'
_chemical_formula_moiety         'C24 H46 Fe N3 P2'
_chemical_formula_weight         494.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9977(9)
_cell_length_b                   30.408(4)
_cell_length_c                   11.7607(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.780(8)
_cell_angle_gamma                90.0000
_cell_volume                     2738.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11132
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.66
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068.00
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  0.960

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24101
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6281
_reflns_number_gt                4216
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1180
_refine_ls_wR_factor_ref         0.2874
_refine_ls_wR_factor_gt          0.2636
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6281
_refine_ls_number_parameters     285
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+43.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21553(14) 0.14256(4) 0.69234(10) 0.0327(3) Uani 1 1 d . . . . .
P1 P 0.0337(3) 0.15602(7) 0.50968(19) 0.0342(5) Uani 1 1 d . . . . .
P2 P 0.3697(3) 0.11064(7) 0.86480(18) 0.0328(5) Uani 1 1 d . . . . .
N1 N 0.0754(8) 0.0910(2) 0.6809(6) 0.0362(15) Uani 1 1 d . . . . .
N2 N 0.3378(9) 0.1913(2) 0.7046(6) 0.0385(16) Uani 1 1 d . . . . .
N3 N 0.4149(10) 0.2230(3) 0.7113(7) 0.0480(18) Uani 1 1 d . . . . .
C1 C -0.0945(11) 0.1044(3) 0.4722(8) 0.043(2) Uani 1 1 d . . . . .
H1A H -0.220906 0.111133 0.444542 0.052 Uiso 1 1 calc R U . . .
H1B H -0.062214 0.088558 0.408065 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0547(10) 0.0767(3) 0.5815(7) 0.0361(17) Uani 1 1 d . . . . .
C3 C -0.1151(10) 0.0360(3) 0.6021(8) 0.0379(18) Uani 1 1 d . . . . .
C4 C -0.0183(11) 0.0242(3) 0.7228(8) 0.0409(19) Uani 1 1 d . . . . .
C5 C 0.0929(10) 0.0583(3) 0.7646(7) 0.0344(17) Uani 1 1 d . . . . .
C6 C 0.2249(11) 0.0659(3) 0.8834(8) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.293295 0.038764 0.910471 0.051 Uiso 1 1 calc R U . . .
H6B H 0.165245 0.074142 0.943243 0.051 Uiso 1 1 calc R U . . .
C7 C -0.2472(12) 0.0088(3) 0.5150(9) 0.049(2) Uani 1 1 d . . . . .
H7A H -0.187975 -0.010465 0.472119 0.059 Uiso 1 1 calc R U . . .
H7B H -0.328545 0.028106 0.458470 0.059 Uiso 1 1 calc R U . . .
H7C H -0.311864 -0.009115 0.557332 0.059 Uiso 1 1 calc R U . . .
C8 C -0.0382(12) -0.0174(3) 0.7833(9) 0.050(2) Uani 1 1 d . . . . .
H8A H -0.017547 -0.011834 0.868358 0.060 Uiso 1 1 calc R U . . .
H8B H 0.046590 -0.038984 0.772115 0.060 Uiso 1 1 calc R U . . .
H8C H -0.156739 -0.028818 0.749516 0.060 Uiso 1 1 calc R U . . .
C9 C -0.1326(10) 0.1998(3) 0.5023(8) 0.043(2) Uani 1 1 d . . . . .
C10 C -0.2637(12) 0.2068(4) 0.3810(10) 0.061(3) Uani 1 1 d . . . . .
H10A H -0.314253 0.178478 0.348958 0.073 Uiso 1 1 calc R U . . .
H10B H -0.204612 0.220007 0.327005 0.073 Uiso 1 1 calc R U . . .
H10C H -0.356804 0.226505 0.388861 0.073 Uiso 1 1 calc R U . . .
C11 C -0.0421(12) 0.2435(3) 0.5442(10) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.016934 0.253822 0.486820 0.074 Uiso 1 1 calc R U . . .
H11B H 0.044081 0.239502 0.621893 0.074 Uiso 1 1 calc R U . . .
H11C H -0.128981 0.265314 0.550953 0.074 Uiso 1 1 calc R U . . .
C12 C -0.2290(13) 0.1857(4) 0.5927(11) 0.074(4) Uani 1 1 d . . . . .
H12A H -0.298419 0.159269 0.563582 0.089 Uiso 1 1 calc R U . . .
H12B H -0.306308 0.209472 0.602541 0.089 Uiso 1 1 calc R U . . .
H12C H -0.143547 0.179315 0.669235 0.089 Uiso 1 1 calc R U . . .
C13 C 0.1405(11) 0.1607(3) 0.3876(8) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.0182(14) 0.1519(3) 0.2617(8) 0.056(2) Uani 1 1 d . . . . .
H14A H -0.071266 0.174891 0.240519 0.067 Uiso 1 1 calc R U . . .
H14B H -0.038087 0.123176 0.260090 0.067 Uiso 1 1 calc R U . . .
H14C H 0.086360 0.151996 0.204532 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2251(13) 0.2058(4) 0.3888(9) 0.059(3) Uani 1 1 d . . . . .
H15A H 0.298325 0.205579 0.334823 0.070 Uiso 1 1 calc R U . . .
H15B H 0.297240 0.212602 0.469466 0.070 Uiso 1 1 calc R U . . .
H15C H 0.133860 0.228213 0.362745 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2836(13) 0.1257(4) 0.4181(9) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.230550 0.096605 0.417684 0.076 Uiso 1 1 calc R U . . .
H16B H 0.363441 0.131597 0.497107 0.076 Uiso 1 1 calc R U . . .
H16C H 0.348688 0.126365 0.359150 0.076 Uiso 1 1 calc R U . . .
C17 C 0.4129(12) 0.1422(3) 1.0074(8) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.4557(13) 0.1149(3) 1.1208(8) 0.056(2) Uani 1 1 d . . . . .
H18A H 0.567177 0.099656 1.131187 0.067 Uiso 1 1 calc R U . . .
H18B H 0.363077 0.093145 1.115079 0.067 Uiso 1 1 calc R U . . .
H18C H 0.464397 0.134166 1.188963 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5602(14) 0.1755(4) 1.0163(9) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.564325 0.196355 1.080627 0.072 Uiso 1 1 calc R U . . .
H19B H 0.538342 0.191543 0.941081 0.072 Uiso 1 1 calc R U . . .
H19C H 0.671911 0.159965 1.032780 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2474(14) 0.1683(4) 0.9960(9) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.149752 0.147973 0.989046 0.073 Uiso 1 1 calc R U . . .
H20B H 0.222731 0.186873 0.925000 0.073 Uiso 1 1 calc R U . . .
H20C H 0.262598 0.186786 1.066404 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5698(11) 0.0822(3) 0.8472(9) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.6795(13) 0.0581(4) 0.9605(9) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.723292 0.079497 1.024441 0.076 Uiso 1 1 calc R U . . .
H22B H 0.778241 0.043154 0.943539 0.076 Uiso 1 1 calc R U . . .
H22C H 0.606212 0.036367 0.985021 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6845(14) 0.1157(4) 0.8092(11) 0.068(3) Uani 1 1 d . . . . .
H23A H 0.612526 0.133564 0.743880 0.082 Uiso 1 1 calc R U . . .
H23B H 0.774328 0.100365 0.782722 0.082 Uiso 1 1 calc R U . . .
H23C H 0.740489 0.134824 0.876541 0.082 Uiso 1 1 calc R U . . .
C24 C 0.5018(14) 0.0479(4) 0.7477(10) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.600792 0.034813 0.726620 0.077 Uiso 1 1 calc R U . . .
H24B H 0.423969 0.062334 0.677809 0.077 Uiso 1 1 calc R U . . .
H24C H 0.437623 0.024867 0.775634 0.077 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.758(7) . ?
Fe1 N1 1.909(7) . ?
Fe1 P1 2.257(2) . ?
Fe1 P2 2.266(2) . ?
P1 C1 1.857(8) . ?
P1 C9 1.867(9) . ?
P1 C13 1.876(8) . ?
P2 C6 1.841(8) . ?
P2 C17 1.876(9) . ?
P2 C21 1.882(8) . ?
N1 C5 1.377(10) . ?
N1 C2 1.392(10) . ?
N2 N3 1.136(9) . ?
C1 C2 1.492(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.374(11) . ?
C3 C4 1.452(12) . ?
C3 C7 1.492(12) . ?
C4 C5 1.362(11) . ?
C4 C8 1.483(12) . ?
C5 C6 1.506(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.522(13) . ?
C9 C11 1.525(13) . ?
C9 C12 1.544(12) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.528(13) . ?
C13 C16 1.529(13) . ?
C13 C14 1.544(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.514(13) . ?
C17 C18 1.525(12) . ?
C17 C19 1.534(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.522(13) . ?
C21 C24 1.543(13) . ?
C21 C22 1.552(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 177.6(3) . . ?
N2 Fe1 P1 96.6(2) . . ?
N1 Fe1 P1 83.0(2) . . ?
N2 Fe1 P2 98.1(2) . . ?
N1 Fe1 P2 82.4(2) . . ?
P1 Fe1 P2 164.69(9) . . ?
C1 P1 C9 104.8(4) . . ?
C1 P1 C13 103.0(4) . . ?
C9 P1 C13 112.7(4) . . ?
C1 P1 Fe1 103.4(3) . . ?
C9 P1 Fe1 115.4(3) . . ?
C13 P1 Fe1 115.6(3) . . ?
C6 P2 C17 103.4(4) . . ?
C6 P2 C21 104.9(4) . . ?
C17 P2 C21 113.0(4) . . ?
C6 P2 Fe1 103.0(3) . . ?
C17 P2 Fe1 119.5(3) . . ?
C21 P2 Fe1 111.0(3) . . ?
C5 N1 C2 105.8(6) . . ?
C5 N1 Fe1 127.3(5) . . ?
C2 N1 Fe1 126.7(5) . . ?
N3 N2 Fe1 179.0(8) . . ?
C2 C1 P1 107.9(6) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 N1 110.4(7) . . ?
C3 C2 C1 131.4(8) . . ?
N1 C2 C1 118.0(7) . . ?
C2 C3 C4 106.2(7) . . ?
C2 C3 C7 126.4(8) . . ?
C4 C3 C7 127.3(8) . . ?
C5 C4 C3 105.8(7) . . ?
C5 C4 C8 128.7(8) . . ?
C3 C4 C8 125.4(8) . . ?
C4 C5 N1 111.8(7) . . ?
C4 C5 C6 131.3(7) . . ?
N1 C5 C6 116.9(7) . . ?
C5 C6 P2 107.4(6) . . ?
C5 C6 H6A 110.2 . . ?
P2 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
P2 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 108.4(8) . . ?
C10 C9 C12 109.8(8) . . ?
C11 C9 C12 107.7(8) . . ?
C10 C9 P1 115.6(6) . . ?
C11 C9 P1 109.9(6) . . ?
C12 C9 P1 105.0(7) . . ?
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 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 108.9(8) . . ?
C15 C13 C14 108.7(8) . . ?
C16 C13 C14 109.2(8) . . ?
C15 C13 P1 111.1(6) . . ?
C16 C13 P1 104.0(6) . . ?
C14 C13 P1 114.7(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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 109.5(7) . . ?
C20 C17 C19 107.2(8) . . ?
C18 C17 C19 109.1(8) . . ?
C20 C17 P2 104.9(7) . . ?
C18 C17 P2 116.0(7) . . ?
C19 C17 P2 109.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 109.9(9) . . ?
C23 C21 C22 109.2(8) . . ?
C24 C21 C22 108.6(8) . . ?
C23 C21 P2 109.2(7) . . ?
C24 C21 P2 105.6(6) . . ?
C22 C21 P2 114.2(7) . . ?
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 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C9 P1 C1 C2 -111.5(6) . . . . ?
C13 P1 C1 C2 130.5(6) . . . . ?
Fe1 P1 C1 C2 9.8(6) . . . . ?
C5 N1 C2 C3 -0.7(9) . . . . ?
Fe1 N1 C2 C3 173.7(5) . . . . ?
C5 N1 C2 C1 -176.0(7) . . . . ?
Fe1 N1 C2 C1 -1.6(10) . . . . ?
P1 C1 C2 C3 179.4(7) . . . . ?
P1 C1 C2 N1 -6.4(9) . . . . ?
N1 C2 C3 C4 0.7(9) . . . . ?
C1 C2 C3 C4 175.3(8) . . . . ?
N1 C2 C3 C7 -176.5(7) . . . . ?
C1 C2 C3 C7 -1.9(14) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C7 C3 C4 C5 176.7(8) . . . . ?
C2 C3 C4 C8 -179.2(8) . . . . ?
C7 C3 C4 C8 -2.0(13) . . . . ?
C3 C4 C5 N1 0.1(9) . . . . ?
C8 C4 C5 N1 178.7(8) . . . . ?
C3 C4 C5 C6 179.2(8) . . . . ?
C8 C4 C5 C6 -2.2(15) . . . . ?
C2 N1 C5 C4 0.3(9) . . . . ?
Fe1 N1 C5 C4 -174.0(6) . . . . ?
C2 N1 C5 C6 -178.9(7) . . . . ?
Fe1 N1 C5 C6 6.7(10) . . . . ?
C4 C5 C6 P2 164.5(7) . . . . ?
N1 C5 C6 P2 -16.4(9) . . . . ?
C17 P2 C6 C5 142.5(6) . . . . ?
C21 P2 C6 C5 -98.8(6) . . . . ?
Fe1 P2 C6 C5 17.4(6) . . . . ?
C1 P1 C9 C10 -62.8(8) . . . . ?
C13 P1 C9 C10 48.4(8) . . . . ?
Fe1 P1 C9 C10 -175.8(6) . . . . ?
C1 P1 C9 C11 174.0(7) . . . . ?
C13 P1 C9 C11 -74.7(7) . . . . ?
Fe1 P1 C9 C11 61.0(7) . . . . ?
C1 P1 C9 C12 58.4(7) . . . . ?
C13 P1 C9 C12 169.6(7) . . . . ?
Fe1 P1 C9 C12 -54.7(7) . . . . ?
C1 P1 C13 C15 169.2(7) . . . . ?
C9 P1 C13 C15 56.8(8) . . . . ?
Fe1 P1 C13 C15 -78.8(7) . . . . ?
C1 P1 C13 C16 -73.8(7) . . . . ?
C9 P1 C13 C16 173.8(6) . . . . ?
Fe1 P1 C13 C16 38.2(7) . . . . ?
C1 P1 C13 C14 45.4(8) . . . . ?
C9 P1 C13 C14 -67.0(8) . . . . ?
Fe1 P1 C13 C14 157.4(6) . . . . ?
C6 P2 C17 C20 -76.0(7) . . . . ?
C21 P2 C17 C20 171.1(6) . . . . ?
Fe1 P2 C17 C20 37.6(7) . . . . ?
C6 P2 C17 C18 44.9(8) . . . . ?
C21 P2 C17 C18 -68.0(8) . . . . ?
Fe1 P2 C17 C18 158.5(6) . . . . ?
C6 P2 C17 C19 169.1(7) . . . . ?
C21 P2 C17 C19 56.2(8) . . . . ?
Fe1 P2 C17 C19 -77.3(7) . . . . ?
C6 P2 C21 C23 170.0(7) . . . . ?
C17 P2 C21 C23 -78.1(8) . . . . ?
Fe1 P2 C21 C23 59.4(8) . . . . ?
C6 P2 C21 C24 51.9(8) . . . . ?
C17 P2 C21 C24 163.8(7) . . . . ?
Fe1 P2 C21 C24 -58.7(7) . . . . ?
C6 P2 C21 C22 -67.5(8) . . . . ?
C17 P2 C21 C22 44.5(9) . . . . ?
Fe1 P2 C21 C22 -178.0(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_20170708FeMePNPH
_database_code_depnum_ccdc_archive 'CCDC 1565343'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H47 Fe N P2'
_chemical_formula_moiety         'C24 H47 Fe N P2'
_chemical_formula_weight         467.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   13.1139(15)
_cell_length_b                   19.901(2)
_cell_length_c                   11.5419(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.595(8)
_cell_angle_gamma                90.0000
_cell_volume                     2716.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7484
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016.00
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_T_max  0.921

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12228
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3111
_reflns_number_gt                2219
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1300
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         3111
_refine_ls_number_parameters     137
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+19.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.14654(5) 0.250000 0.0322(3) Uani 1 2 d S T P . .
P1 P 0.36243(10) 0.15893(6) 0.31359(11) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.500000 0.2423(2) 0.250000 0.0321(12) Uani 1 2 d S T P . .
C1 C 0.3633(4) 0.2508(2) 0.3445(4) 0.0381(11) Uani 1 1 d . . . . .
H1A H 0.285361 0.268897 0.303553 0.046 Uiso 1 1 calc R U . . .
H1B H 0.395060 0.259541 0.437999 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4354(4) 0.2836(2) 0.2882(4) 0.0340(10) Uani 1 1 d . . . . .
C3 C 0.4583(4) 0.3499(2) 0.2744(4) 0.0379(10) Uani 1 1 d . . . . .
C4 C 0.4046(4) 0.4107(2) 0.3022(5) 0.0514(13) Uani 1 1 d . . . . .
H4A H 0.356266 0.396636 0.342971 0.062 Uiso 1 1 calc R U . . .
H4B H 0.358863 0.434148 0.221630 0.062 Uiso 1 1 calc R U . . .
H4C H 0.463728 0.440883 0.359955 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3829(4) 0.1197(2) 0.4701(4) 0.0421(12) Uani 1 1 d . . . . .
C6 C 0.5100(4) 0.1304(3) 0.5593(5) 0.0588(15) Uani 1 1 d . . . . .
H6A H 0.555643 0.110141 0.520109 0.071 Uiso 1 1 calc R U . . .
H6B H 0.528574 0.109180 0.642664 0.071 Uiso 1 1 calc R U . . .
H6C H 0.526020 0.178634 0.571575 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3587(5) 0.0444(2) 0.4526(5) 0.0556(14) Uani 1 1 d . . . . .
H7A H 0.394538 0.025336 0.401088 0.067 Uiso 1 1 calc R U . . .
H7B H 0.276803 0.037062 0.408576 0.067 Uiso 1 1 calc R U . . .
H7C H 0.389082 0.022468 0.536863 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3129(5) 0.1514(3) 0.5340(5) 0.0624(16) Uani 1 1 d . . . . .
H8A H 0.329685 0.128478 0.615333 0.075 Uiso 1 1 calc R U . . .
H8B H 0.232155 0.146905 0.476754 0.075 Uiso 1 1 calc R U . . .
H8C H 0.332173 0.199153 0.550455 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2184(4) 0.1423(2) 0.1816(4) 0.0395(11) Uani 1 1 d . . . . .
C10 C 0.2085(4) 0.1905(3) 0.0735(5) 0.0559(14) Uani 1 1 d . . . . .
H10A H 0.137413 0.181895 -0.002515 0.067 Uiso 1 1 calc R U . . .
H10B H 0.272222 0.183337 0.051978 0.067 Uiso 1 1 calc R U . . .
H10C H 0.209352 0.236972 0.101882 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2141(5) 0.0703(3) 0.1303(5) 0.0587(15) Uani 1 1 d . . . . .
H11A H 0.279396 0.062806 0.111804 0.070 Uiso 1 1 calc R U . . .
H11B H 0.144237 0.064308 0.051524 0.070 Uiso 1 1 calc R U . . .
H11C H 0.215776 0.037907 0.195170 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1188(4) 0.1529(3) 0.2160(5) 0.0621(16) Uani 1 1 d . . . . .
H12A H 0.125665 0.197062 0.256378 0.075 Uiso 1 1 calc R U . . .
H12B H 0.119579 0.117785 0.275786 0.075 Uiso 1 1 calc R U . . .
H12C H 0.047677 0.150752 0.137706 0.075 Uiso 1 1 calc R U . . .
H2 H 0.500000 0.059(3) 0.250000 0.025(14) Uiso 1 2 d S . P . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.906(5) . ?
Fe1 P1 2.2356(11) . ?
Fe1 P1 2.2356(11) 2_655 ?
Fe1 H2 1.74(5) . ?
P1 C1 1.862(4) . ?
P1 C9 1.874(4) . ?
P1 C5 1.878(5) . ?
N1 C2 1.382(5) 2_655 ?
N1 C2 1.382(5) . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.377(6) . ?
C3 C3 1.430(8) 2_655 ?
C3 C4 1.502(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.526(7) . ?
C5 C8 1.540(6) . ?
C5 C6 1.549(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.533(6) . ?
C9 C12 1.535(6) . ?
C9 C11 1.543(7) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Fe1 P1 83.67(4) . . ?
N1 Fe1 P1 83.67(4) . 2_655 ?
P1 Fe1 P1 167.34(7) . 2_655 ?
N1 Fe1 H2 180.0 . . ?
P1 Fe1 H2 96.33(4) . . ?
P1 Fe1 H2 96.33(4) 2_655 . ?
C1 P1 C9 104.4(2) . . ?
C1 P1 C5 103.7(2) . . ?
C9 P1 C5 112.6(2) . . ?
C1 P1 Fe1 103.43(15) . . ?
C9 P1 Fe1 112.73(15) . . ?
C5 P1 Fe1 118.03(15) . . ?
C2 N1 C2 107.0(5) 2_655 . ?
C2 N1 Fe1 126.5(2) 2_655 . ?
C2 N1 Fe1 126.5(2) . . ?
C2 C1 P1 107.2(3) . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C3 C2 N1 109.8(4) . . ?
C3 C2 C1 132.3(4) . . ?
N1 C2 C1 117.7(4) . . ?
C2 C3 C3 106.7(3) . 2_655 ?
C2 C3 C4 126.9(4) . . ?
C3 C3 C4 126.3(3) 2_655 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C8 109.5(4) . . ?
C7 C5 C6 109.0(4) . . ?
C8 C5 C6 108.5(4) . . ?
C7 C5 P1 110.2(3) . . ?
C8 C5 P1 115.0(3) . . ?
C6 C5 P1 104.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C12 110.0(4) . . ?
C10 C9 C11 107.0(4) . . ?
C12 C9 C11 109.4(4) . . ?
C10 C9 P1 104.7(3) . . ?
C12 C9 P1 115.9(3) . . ?
C11 C9 P1 109.5(3) . . ?
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 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C9 P1 C1 C2 -105.8(3) . . . . ?
C5 P1 C1 C2 136.1(3) . . . . ?
Fe1 P1 C1 C2 12.4(3) . . . . ?
C2 N1 C2 C3 0.1(2) 2_655 . . . ?
Fe1 N1 C2 C3 -179.9(2) . . . . ?
C2 N1 C2 C1 -175.3(5) 2_655 . . . ?
Fe1 N1 C2 C1 4.7(5) . . . . ?
P1 C1 C2 C3 174.3(4) . . . . ?
P1 C1 C2 N1 -11.6(5) . . . . ?
N1 C2 C3 C3 -0.2(6) . . . 2_655 ?
C1 C2 C3 C3 174.3(5) . . . 2_655 ?
N1 C2 C3 C4 178.5(4) . . . . ?
C1 C2 C3 C4 -7.0(8) . . . . ?
C1 P1 C5 C7 167.7(3) . . . . ?
C9 P1 C5 C7 55.4(4) . . . . ?
Fe1 P1 C5 C7 -78.6(4) . . . . ?
C1 P1 C5 C8 43.4(4) . . . . ?
C9 P1 C5 C8 -69.0(4) . . . . ?
Fe1 P1 C5 C8 157.0(3) . . . . ?
C1 P1 C5 C6 -75.4(4) . . . . ?
C9 P1 C5 C6 172.3(3) . . . . ?
Fe1 P1 C5 C6 38.2(4) . . . . ?
C1 P1 C9 C10 55.6(4) . . . . ?
C5 P1 C9 C10 167.5(3) . . . . ?
Fe1 P1 C9 C10 -56.0(4) . . . . ?
C1 P1 C9 C12 -65.7(4) . . . . ?
C5 P1 C9 C12 46.2(5) . . . . ?
Fe1 P1 C9 C12 -177.3(3) . . . . ?
C1 P1 C9 C11 170.0(3) . . . . ?
C5 P1 C9 C11 -78.1(4) . . . . ?
Fe1 P1 C9 C11 58.4(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


