# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mf1069
_database_code_depnum_ccdc_archive 'CCDC 1822229'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C22 H36 Fe2 I4 N2 P2), 0.5(C7 H8)'
_chemical_formula_sum            'C14.50 H22 Fe I2 N P'
_chemical_formula_weight         550.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   14.8284(13)
_cell_length_b                   17.0000(15)
_cell_length_c                   14.5439(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.654(2)
_cell_angle_gamma                90
_cell_volume                     3666.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.093
_cell_measurement_theta_min      2.396
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0573 before and 0.0393 after correction.
The Ratio of minimum to maximum transmission is 0.8432.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26127
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.736
_reflns_number_gt                6168
_reflns_number_total             6304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 2530 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0062P)²+35.6017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C1) = Uanis(C5) = Uanis(C4) = Uanis(C3)
Uanis(C16) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15)
Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28)
3. Others
 Sof(I3B)=Sof(I4B)=1-FVAR(1)
 Sof(I4)=Sof(I3)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C17(H17), C9(H9), C20(H20)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C28(H28), C4(H4), C25(H25), C24(H24), C16(H16), C14(H14),
 C13(H13), C26(H26), C3(H3), C15(H15), C27(H27)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C7(H7A,H7B,
 H7C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C21(H21A,H21B,
 H21C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.64345(4) 0.70104(3) 0.17353(4) 0.01718(13) Uani 1 1 d . . . . .
I2 I 0.36244(4) 0.66754(3) 0.13939(4) 0.02028(13) Uani 1 1 d . . . . .
I4 I 0.50993(12) 0.46351(14) 0.49120(16) 0.0165(8) Uani 0.75(3) 1 d . . P A 1
I3 I 0.45802(14) 1.01908(14) 0.31116(14) 0.0217(10) Uani 0.75(3) 1 d . . P A 1
Fe1 Fe 0.48588(8) 0.70862(6) 0.26279(8) 0.0107(2) Uani 1 1 d . . . . .
P2 P 0.55615(15) 0.55526(11) 0.37467(14) 0.0128(4) Uani 1 1 d . . . . .
P1 P 0.52763(16) 0.89781(12) 0.26407(15) 0.0175(5) Uani 1 1 d . . . . .
N1 N 0.4765(5) 0.8226(4) 0.3054(5) 0.0140(14) Uani 1 1 d . . . . .
N2 N 0.4863(5) 0.6267(4) 0.3637(4) 0.0121(14) Uani 1 1 d . . . . .
C1 C 0.4081(6) 0.8310(4) 0.3744(5) 0.0137(8) Uani 1 1 d . . . . .
C23 C 0.5393(7) 0.7807(5) 0.7509(6) 0.0248(9) Uani 1 1 d . . . . .
C2 C 0.3134(6) 0.8236(4) 0.3559(5) 0.0137(8) Uani 1 1 d . . . . .
H2 H 0.2862 0.8115 0.2997 0.016 Uiso 1 1 calc R . . . .
C5 C 0.4206(6) 0.8495(4) 0.4687(5) 0.0137(8) Uani 1 1 d . . . . .
H5 H 0.4756 0.8573 0.4987 0.016 Uiso 1 1 calc R . . . .
C12 C 0.4150(6) 0.6390(4) 0.4288(5) 0.0142(8) Uani 1 1 d . . . . .
C28 C 0.5732(7) 0.7719(5) 0.8375(6) 0.0248(9) Uani 1 1 d . . . . .
H28 H 0.6351 0.7737 0.8478 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3340(6) 0.8539(4) 0.5091(5) 0.0137(8) Uani 1 1 d . . . . .
H4 H 0.3226 0.8652 0.5705 0.016 Uiso 1 1 calc R . . . .
C6 C 0.5149(7) 0.8964(5) 0.1379(6) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.5357 0.8444 0.1183 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3885(7) 0.7662(5) 0.8070(6) 0.0248(9) Uani 1 1 d . . . . .
H25 H 0.3267 0.7634 0.7957 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4469(7) 0.7786(5) 0.7364(6) 0.0248(9) Uani 1 1 d . . . . .
H24 H 0.4241 0.7857 0.6772 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4654(7) 0.4614(5) 0.2506(6) 0.024(2) Uani 1 1 d . . . . .
H18A H 0.4637 0.4137 0.2859 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.4574 0.4492 0.1866 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.4180 0.4958 0.2700 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.4225(6) 0.6588(4) 0.5234(5) 0.0142(8) Uani 1 1 d . . . . .
H16 H 0.4758 0.6660 0.5566 0.017 Uiso 1 1 calc R . . . .
C14 C 0.2720(6) 0.6514(4) 0.4860(5) 0.0142(8) Uani 1 1 d . . . . .
H14 H 0.2095 0.6525 0.4907 0.017 Uiso 1 1 calc R . . . .
C13 C 0.3218(6) 0.6351(4) 0.4047(6) 0.0142(8) Uani 1 1 d . . . . .
H13 H 0.2978 0.6241 0.3467 0.017 Uiso 1 1 calc R . . . .
C17 C 0.5566(6) 0.5018(5) 0.2654(5) 0.0157(17) Uani 1 1 d . . . . .
H17 H 0.5617 0.5416 0.2170 0.019 Uiso 1 1 calc R . . . .
C26 C 0.4221(7) 0.7578(5) 0.8952(6) 0.0248(9) Uani 1 1 d . . . . .
H26 H 0.3827 0.7506 0.9437 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2685(6) 0.8384(4) 0.4413(5) 0.0137(8) Uani 1 1 d . . . . .
H3 H 0.2065 0.8379 0.4501 0.016 Uiso 1 1 calc R . . . .
C29 C 0.6023(7) 0.7943(5) 0.6718(7) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.6287 0.8457 0.6771 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.5693 0.7906 0.6148 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.6492 0.7553 0.6731 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.3345(6) 0.6654(4) 0.5578(5) 0.0142(8) Uani 1 1 d . . . . .
H15 H 0.3200 0.6772 0.6183 0.017 Uiso 1 1 calc R . . . .
C27 C 0.5142(7) 0.7599(5) 0.9118(6) 0.0248(9) Uani 1 1 d . . . . .
H27 H 0.5370 0.7536 0.9712 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6351(7) 0.4447(6) 0.2524(6) 0.029(2) Uani 1 1 d . . . . .
H19A H 0.6910 0.4732 0.2550 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.6291 0.4193 0.1937 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.6345 0.4059 0.3003 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.6456(7) 0.9028(6) 0.2999(7) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.6787 0.8654 0.2616 0.035 Uiso 1 1 calc R . . . .
C20 C 0.6692(6) 0.5913(5) 0.4066(6) 0.0191(18) Uani 1 1 d . . . . .
H20 H 0.6963 0.6132 0.3511 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4168(8) 0.9005(6) 0.1110(7) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.3835 0.8626 0.1459 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.4101 0.8892 0.0466 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.3942 0.9523 0.1233 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.7338(7) 0.5292(6) 0.4448(7) 0.031(2) Uani 1 1 d . . . . .
H22A H 0.7138 0.5124 0.5042 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.7932 0.5511 0.4503 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.7350 0.4849 0.4039 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.5735(9) 0.9553(6) 0.0881(7) 0.042(3) Uani 1 1 d . . . . .
H8A H 0.5605 1.0073 0.1098 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.5613 0.9524 0.0233 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.6359 0.9434 0.0998 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.6911(9) 0.9839(7) 0.2879(9) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.6799 1.0029 0.2267 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.7549 0.9788 0.2981 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.6668 1.0203 0.3315 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.6602(7) 0.6589(6) 0.4765(7) 0.029(2) Uani 1 1 d . . . . .
H21A H 0.6238 0.7000 0.4503 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.7189 0.6792 0.4916 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.6322 0.6395 0.5313 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.6582(8) 0.8771(7) 0.3979(8) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.6297 0.9143 0.4379 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.7215 0.8744 0.4124 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.6315 0.8262 0.4061 0.065 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.35321(8) 0.74460(6) 0.45440(8) 0.0098(2) Uani 1 1 d . . . . .
I3B I 0.476(2) 1.0193(6) 0.3228(17) 0.096(5) Uani 0.25(3) 1 d . . P A 2
I4B I 0.5063(9) 0.4619(6) 0.4880(8) 0.061(5) Uani 0.25(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.6889(12) . ?
I2 Fe1 2.6428(13) . ?
I4 P2 2.409(3) . ?
I3 P1 2.408(3) . ?
Fe1 N1 2.040(6) . ?
Fe1 N2 2.024(6) . ?
P2 N2 1.602(7) . ?
P2 C17 1.830(8) . ?
P2 C20 1.839(9) . ?
P2 I4B 2.410(10) . ?
P1 N1 1.607(7) . ?
P1 C6 1.843(9) . ?
P1 C9 1.821(10) . ?
P1 I3B 2.368(12) . ?
N1 C1 1.440(10) . ?
N2 C12 1.443(10) . ?
C1 C2 1.433(12) . ?
C1 C5 1.417(11) . ?
C1 Fe2 2.048(8) . ?
C23 C28 1.359(13) . ?
C23 C24 1.383(14) . ?
C23 C29 1.508(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.439(11) . ?
C2 Fe2 2.046(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.422(11) . ?
C5 Fe2 2.053(8) . ?
C12 C16 1.419(11) . ?
C12 C13 1.424(12) . ?
C12 Fe2 2.051(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.413(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.401(11) . ?
C4 Fe2 2.043(8) . ?
C6 H6 0.9800 . ?
C6 C7 1.504(15) . ?
C6 C8 1.515(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.368(14) . ?
C25 C26 1.377(12) . ?
C24 H24 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.529(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.407(12) . ?
C16 Fe2 2.042(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.428(11) . ?
C14 C15 1.409(12) . ?
C14 Fe2 2.046(8) . ?
C13 H13 0.9300 . ?
C13 Fe2 2.048(8) . ?
C17 H17 0.9800 . ?
C17 C19 1.529(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(14) . ?
C3 H3 0.9300 . ?
C3 Fe2 2.038(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15 0.9300 . ?
C15 Fe2 2.039(8) . ?
C27 H27 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C11 1.546(14) . ?
C9 C10 1.500(15) . ?
C20 H20 0.9800 . ?
C20 C22 1.527(12) . ?
C20 C21 1.541(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
I2 Fe1 I1 104.98(4) . . ?
N1 Fe1 I1 104.78(19) . . ?
N1 Fe1 I2 114.1(2) . . ?
N2 Fe1 I1 108.8(2) . . ?
N2 Fe1 I2 107.9(2) . . ?
N2 Fe1 N1 115.7(3) . . ?
N2 P2 I4 111.8(3) . . ?
N2 P2 C17 107.4(4) . . ?
N2 P2 C20 111.0(4) . . ?
N2 P2 I4B 111.3(4) . . ?
C17 P2 I4 107.1(3) . . ?
C17 P2 C20 111.9(4) . . ?
C17 P2 I4B 105.7(4) . . ?
C20 P2 I4 107.7(3) . . ?
C20 P2 I4B 109.4(4) . . ?
N1 P1 I3 111.6(3) . . ?
N1 P1 C6 108.6(4) . . ?
N1 P1 C9 112.7(4) . . ?
N1 P1 I3B 113.7(4) . . ?
C6 P1 I3 104.8(3) . . ?
C6 P1 I3B 109.9(8) . . ?
C9 P1 I3 107.0(3) . . ?
C9 P1 C6 111.8(5) . . ?
C9 P1 I3B 99.9(10) . . ?
P1 N1 Fe1 127.4(4) . . ?
C1 N1 Fe1 110.8(5) . . ?
C1 N1 P1 121.4(5) . . ?
P2 N2 Fe1 126.2(4) . . ?
C12 N2 Fe1 112.3(5) . . ?
C12 N2 P2 121.5(5) . . ?
N1 C1 Fe2 127.8(5) . . ?
C2 C1 N1 123.8(7) . . ?
C2 C1 Fe2 69.4(4) . . ?
C5 C1 N1 127.6(8) . . ?
C5 C1 C2 108.6(7) . . ?
C5 C1 Fe2 70.0(4) . . ?
C28 C23 C24 119.6(9) . . ?
C28 C23 C29 119.9(9) . . ?
C24 C23 C29 120.6(8) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.5(7) . . ?
C1 C2 Fe2 69.6(4) . . ?
C3 C2 H2 126.7 . . ?
C3 C2 Fe2 69.1(4) . . ?
Fe2 C2 H2 126.2 . . ?
C1 C5 H5 126.2 . . ?
C1 C5 C4 107.7(7) . . ?
C1 C5 Fe2 69.6(4) . . ?
C4 C5 H5 126.2 . . ?
C4 C5 Fe2 69.3(4) . . ?
Fe2 C5 H5 126.5 . . ?
N2 C12 Fe2 125.3(5) . . ?
C16 C12 N2 128.3(8) . . ?
C16 C12 C13 108.4(7) . . ?
C16 C12 Fe2 69.4(5) . . ?
C13 C12 N2 123.2(7) . . ?
C13 C12 Fe2 69.6(4) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0(10) . . ?
C27 C28 H28 120.0 . . ?
C5 C4 H4 125.6 . . ?
C5 C4 Fe2 70.1(4) . . ?
C3 C4 C5 108.7(7) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 Fe2 69.7(4) . . ?
Fe2 C4 H4 126.1 . . ?
P1 C6 H6 105.8 . . ?
C7 C6 P1 110.2(6) . . ?
C7 C6 H6 105.8 . . ?
C7 C6 C8 113.8(9) . . ?
C8 C6 P1 114.5(8) . . ?
C8 C6 H6 105.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(10) . . ?
C26 C25 H25 120.3 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(9) . . ?
C25 C24 H24 119.2 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C12 C16 H16 126.3 . . ?
C12 C16 Fe2 70.1(5) . . ?
C15 C16 C12 107.5(7) . . ?
C15 C16 H16 126.3 . . ?
C15 C16 Fe2 69.7(5) . . ?
Fe2 C16 H16 125.5 . . ?
C13 C14 H14 126.2 . . ?
C13 C14 Fe2 69.7(5) . . ?
C15 C14 H14 126.2 . . ?
C15 C14 C13 107.7(8) . . ?
C15 C14 Fe2 69.6(5) . . ?
Fe2 C14 H14 126.2 . . ?
C12 C13 C14 107.2(7) . . ?
C12 C13 H13 126.4 . . ?
C12 C13 Fe2 69.8(4) . . ?
C14 C13 H13 126.4 . . ?
C14 C13 Fe2 69.5(4) . . ?
Fe2 C13 H13 125.9 . . ?
P2 C17 H17 106.5 . . ?
C18 C17 P2 109.5(6) . . ?
C18 C17 H17 106.5 . . ?
C19 C17 P2 115.7(6) . . ?
C19 C17 C18 111.7(7) . . ?
C19 C17 H17 106.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(9) . . ?
C27 C26 H26 119.8 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 Fe2 69.7(4) . . ?
C4 C3 C2 108.5(7) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 Fe2 70.1(5) . . ?
Fe2 C3 H3 126.1 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C15 C14 109.2(7) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 Fe2 69.9(5) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 Fe2 70.1(4) . . ?
Fe2 C15 H15 126.2 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.1(8) . . ?
C26 C27 H27 120.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C9 H9 107.0 . . ?
C11 C9 P1 115.4(8) . . ?
C11 C9 H9 107.0 . . ?
C10 C9 P1 111.5(7) . . ?
C10 C9 H9 107.0 . . ?
C10 C9 C11 108.4(9) . . ?
P2 C20 H20 107.5 . . ?
C22 C20 P2 115.3(7) . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 109.5(7) . . ?
C21 C20 P2 109.3(6) . . ?
C21 C20 H20 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 Fe2 C5 40.4(3) . . ?
C1 Fe2 C12 110.1(3) . . ?
C2 Fe2 C1 41.0(3) . . ?
C2 Fe2 C5 68.7(3) . . ?
C2 Fe2 C12 125.0(3) . . ?
C2 Fe2 C14 120.0(3) . . ?
C2 Fe2 C13 106.6(3) . . ?
C12 Fe2 C5 124.1(3) . . ?
C4 Fe2 C1 68.1(3) . . ?
C4 Fe2 C2 68.6(3) . . ?
C4 Fe2 C5 40.6(3) . . ?
C4 Fe2 C12 158.6(3) . . ?
C4 Fe2 C14 122.1(3) . . ?
C4 Fe2 C13 158.7(3) . . ?
C16 Fe2 C1 126.2(3) . . ?
C16 Fe2 C2 162.4(3) . . ?
C16 Fe2 C5 109.2(3) . . ?
C16 Fe2 C12 40.6(3) . . ?
C16 Fe2 C4 122.0(3) . . ?
C16 Fe2 C14 68.3(3) . . ?
C16 Fe2 C13 68.6(3) . . ?
C14 Fe2 C1 157.2(3) . . ?
C14 Fe2 C5 159.6(3) . . ?
C14 Fe2 C12 68.2(3) . . ?
C14 Fe2 C13 40.8(3) . . ?
C13 Fe2 C1 122.7(3) . . ?
C13 Fe2 C5 158.9(3) . . ?
C13 Fe2 C12 40.6(3) . . ?
C3 Fe2 C1 68.6(3) . . ?
C3 Fe2 C2 41.3(3) . . ?
C3 Fe2 C5 68.2(3) . . ?
C3 Fe2 C12 160.8(3) . . ?
C3 Fe2 C4 40.2(3) . . ?
C3 Fe2 C16 155.7(3) . . ?
C3 Fe2 C14 105.3(3) . . ?
C3 Fe2 C13 122.7(3) . . ?
C3 Fe2 C15 119.8(3) . . ?
C15 Fe2 C1 161.9(3) . . ?
C15 Fe2 C2 155.4(3) . . ?
C15 Fe2 C5 124.7(3) . . ?
C15 Fe2 C12 67.7(3) . . ?
C15 Fe2 C4 107.0(3) . . ?
C15 Fe2 C16 40.3(3) . . ?
C15 Fe2 C14 40.4(3) . . ?
C15 Fe2 C13 68.2(3) . . ?

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
I4 P2 N2 Fe1 -170.1(3) . . . . ?
I4 P2 N2 C12 10.4(7) . . . . ?
I4 P2 C17 C18 52.6(6) . . . . ?
I4 P2 C17 C19 -74.7(7) . . . . ?
I4 P2 C20 C22 40.8(7) . . . . ?
I4 P2 C20 C21 -83.0(6) . . . . ?
I3 P1 N1 Fe1 163.2(4) . . . . ?
I3 P1 N1 C1 -9.9(7) . . . . ?
I3 P1 C6 C7 -58.7(7) . . . . ?
I3 P1 C6 C8 71.1(8) . . . . ?
I3 P1 C9 C11 -39.4(8) . . . . ?
I3 P1 C9 C10 84.9(7) . . . . ?
Fe1 N1 C1 C2 -69.8(8) . . . . ?
Fe1 N1 C1 C5 112.2(8) . . . . ?
Fe1 N1 C1 Fe2 19.3(9) . . . . ?
Fe1 N2 C12 C16 -114.8(8) . . . . ?
Fe1 N2 C12 C13 63.1(8) . . . . ?
Fe1 N2 C12 Fe2 -24.2(8) . . . . ?
P2 N2 C12 C16 64.7(10) . . . . ?
P2 N2 C12 C13 -117.3(8) . . . . ?
P2 N2 C12 Fe2 155.3(5) . . . . ?
P1 N1 C1 C2 104.3(8) . . . . ?
P1 N1 C1 C5 -73.7(10) . . . . ?
P1 N1 C1 Fe2 -166.6(5) . . . . ?
N1 P1 C6 C7 60.7(7) . . . . ?
N1 P1 C6 C8 -169.5(7) . . . . ?
N1 P1 C9 C11 -162.5(7) . . . . ?
N1 P1 C9 C10 -38.2(8) . . . . ?
N1 C1 C2 C3 -178.1(7) . . . . ?
N1 C1 C2 Fe2 122.4(7) . . . . ?
N1 C1 C5 C4 178.1(7) . . . . ?
N1 C1 C5 Fe2 -122.8(8) . . . . ?
N2 P2 C17 C18 -67.6(6) . . . . ?
N2 P2 C17 C19 165.1(7) . . . . ?
N2 P2 C20 C22 163.6(6) . . . . ?
N2 P2 C20 C21 39.7(7) . . . . ?
N2 C12 C16 C15 179.3(7) . . . . ?
N2 C12 C16 Fe2 119.4(8) . . . . ?
N2 C12 C13 C14 -179.3(7) . . . . ?
N2 C12 C13 Fe2 -119.6(7) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C2 C3 Fe2 -59.8(5) . . . . ?
C1 C5 C4 C3 0.0(8) . . . . ?
C1 C5 C4 Fe2 59.2(5) . . . . ?
C23 C28 C27 C26 -0.3(13) . . . . ?
C2 C1 C5 C4 -0.2(8) . . . . ?
C2 C1 C5 Fe2 58.9(5) . . . . ?
C5 C1 C2 C3 0.3(8) . . . . ?
C5 C1 C2 Fe2 -59.2(5) . . . . ?
C5 C4 C3 C2 0.1(8) . . . . ?
C5 C4 C3 Fe2 59.4(5) . . . . ?
C12 C16 C15 C14 -0.9(9) . . . . ?
C12 C16 C15 Fe2 -60.2(5) . . . . ?
C28 C23 C24 C25 -1.3(14) . . . . ?
C6 P1 N1 Fe1 48.1(6) . . . . ?
C6 P1 N1 C1 -125.0(7) . . . . ?
C6 P1 C9 C11 74.8(9) . . . . ?
C6 P1 C9 C10 -160.9(7) . . . . ?
C25 C26 C27 C28 0.8(13) . . . . ?
C24 C23 C28 C27 0.6(14) . . . . ?
C24 C25 C26 C27 -1.6(13) . . . . ?
C16 C12 C13 C14 -1.0(9) . . . . ?
C16 C12 C13 Fe2 58.7(5) . . . . ?
C13 C12 C16 C15 1.2(9) . . . . ?
C13 C12 C16 Fe2 -58.8(5) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C13 C14 C15 Fe2 59.5(5) . . . . ?
C17 P2 N2 Fe1 -53.0(6) . . . . ?
C17 P2 N2 C12 127.5(7) . . . . ?
C17 P2 C20 C22 -76.5(7) . . . . ?
C17 P2 C20 C21 159.6(6) . . . . ?
C26 C25 C24 C23 1.8(14) . . . . ?
C29 C23 C28 C27 179.4(8) . . . . ?
C29 C23 C24 C25 179.9(9) . . . . ?
C15 C14 C13 C12 0.4(9) . . . . ?
C15 C14 C13 Fe2 -59.4(5) . . . . ?
C9 P1 N1 Fe1 -76.4(6) . . . . ?
C9 P1 N1 C1 110.5(7) . . . . ?
C9 P1 C6 C7 -174.3(6) . . . . ?
C9 P1 C6 C8 -44.5(9) . . . . ?
C20 P2 N2 Fe1 69.6(5) . . . . ?
C20 P2 N2 C12 -109.9(7) . . . . ?
C20 P2 C17 C18 170.3(6) . . . . ?
C20 P2 C17 C19 43.1(8) . . . . ?
Fe2 C1 C2 C3 59.5(5) . . . . ?
Fe2 C1 C5 C4 -59.1(5) . . . . ?
Fe2 C2 C3 C4 59.6(5) . . . . ?
Fe2 C5 C4 C3 -59.2(5) . . . . ?
Fe2 C12 C16 C15 60.0(5) . . . . ?
Fe2 C12 C13 C14 -59.7(5) . . . . ?
Fe2 C4 C3 C2 -59.3(5) . . . . ?
Fe2 C16 C15 C14 59.2(5) . . . . ?
Fe2 C14 C13 C12 59.8(5) . . . . ?
Fe2 C14 C15 C16 -59.2(5) . . . . ?
I3B P1 N1 Fe1 170.8(11) . . . . ?
I3B P1 N1 C1 -2.2(12) . . . . ?
I3B P1 C6 C7 -64.3(10) . . . . ?
I3B P1 C6 C8 65.5(11) . . . . ?
I3B P1 C9 C11 -41.5(9) . . . . ?
I3B P1 C9 C10 82.8(8) . . . . ?
I4B P2 N2 Fe1 -168.2(5) . . . . ?
I4B P2 N2 C12 12.3(8) . . . . ?
I4B P2 C17 C18 51.3(7) . . . . ?
I4B P2 C17 C19 -75.9(8) . . . . ?
I4B P2 C20 C22 40.3(7) . . . . ?
I4B P2 C20 C21 -83.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mf1230
_database_code_depnum_ccdc_archive 'CCDC 1822231'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C34 H46 Fe2 N4 P2)'
_chemical_formula_sum            'C68 H92 Fe4 N8 P4'
_chemical_formula_weight         1368.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6777(7)
_cell_length_b                   13.5134(6)
_cell_length_c                   17.7979(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.0140(10)
_cell_angle_gamma                90
_cell_volume                     3281.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.295
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0427 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.9067.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.818
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6415
_reflns_number_total             7523
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.46226(2) 0.53450(2) 0.68208(2) 0.01116(6) Uani 1 1 d . . . . .
Fe2 Fe 0.43935(2) 0.82149(2) 0.62624(2) 0.01164(6) Uani 1 1 d . . . . .
P2 P 0.29219(3) 0.51396(3) 0.59408(2) 0.01017(9) Uani 1 1 d . . . . .
P1 P 0.59977(3) 0.60200(3) 0.78733(2) 0.01182(9) Uani 1 1 d . . . . .
N1 N 0.55257(10) 0.65213(9) 0.71085(7) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.35970(10) 0.60913(9) 0.61504(7) 0.0123(3) Uani 1 1 d . . . . .
N4 N 0.36257(10) 0.43100(9) 0.63648(8) 0.0134(3) Uani 1 1 d . . . . .
N3 N 0.55746(10) 0.49104(10) 0.77102(8) 0.0135(3) Uani 1 1 d . . . . .
C6 C 0.34140(12) 0.70922(11) 0.59801(9) 0.0122(3) Uani 1 1 d . . . . .
C30 C 0.46198(13) 0.28456(12) 0.63683(9) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.55279(12) 0.75216(11) 0.68899(9) 0.0129(3) Uani 1 1 d . . . . .
C5 C 0.58441(12) 0.78816(12) 0.61914(10) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.37115(13) 0.75959(12) 0.53230(9) 0.0151(3) Uani 1 1 d . . . . .
C29 C 0.37104(12) 0.33001(11) 0.62022(9) 0.0126(3) Uani 1 1 d . . . . .
C9 C 0.34464(14) 0.86130(12) 0.53791(10) 0.0182(4) Uani 1 1 d . . . . .
C32 C 0.39981(14) 0.12730(12) 0.59036(10) 0.0170(4) Uani 1 1 d . . . . .
C20 C 0.27077(13) 0.49245(12) 0.49283(9) 0.0143(3) Uani 1 1 d . . . . .
C31 C 0.47614(14) 0.18478(12) 0.62212(10) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.17213(13) 0.53048(12) 0.63096(9) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.51631(13) 0.83534(12) 0.72849(10) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.29808(12) 0.78187(12) 0.64420(10) 0.0147(3) Uani 1 1 d . . . . .
C8 C 0.29960(13) 0.87496(12) 0.60676(10) 0.0178(4) Uani 1 1 d . . . . .
C23 C 0.56127(12) 0.40816(12) 0.81876(9) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.52785(13) 0.92160(12) 0.68401(10) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.73321(13) 0.61480(12) 0.79629(9) 0.0153(3) Uani 1 1 d . . . . .
C28 C 0.47502(14) 0.35583(13) 0.82779(10) 0.0193(4) Uani 1 1 d . . . . .
C33 C 0.30956(14) 0.17055(12) 0.57429(10) 0.0187(4) Uani 1 1 d . . . . .
C25 C 0.64705(15) 0.28737(13) 0.89979(10) 0.0211(4) Uani 1 1 d . . . . .
C34 C 0.29486(14) 0.27073(12) 0.58933(10) 0.0174(3) Uani 1 1 d . . . . .
C24 C 0.64796(14) 0.37217(13) 0.85543(10) 0.0175(4) Uani 1 1 d . . . . .
C19 C 0.09427(14) 0.45347(14) 0.60660(11) 0.0217(4) Uani 1 1 d . . . . .
C11 C 0.55523(14) 0.65446(14) 0.87340(10) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.20475(14) 0.57300(14) 0.45562(10) 0.0189(4) Uani 1 1 d . . . . .
C16 C 0.77674(15) 0.56957(15) 0.72740(11) 0.0211(4) Uani 1 1 d . . . . .
C13 C 0.44380(15) 0.64605(16) 0.87199(11) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.76101(15) 0.72495(14) 0.80502(13) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.37019(14) 0.48687(15) 0.45841(10) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.56120(16) 0.23680(14) 0.90823(11) 0.0248(4) Uani 1 1 d . . . . .
C27 C 0.47494(16) 0.27148(14) 0.87189(11) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.18255(17) 0.54070(17) 0.71675(11) 0.0277(4) Uani 1 1 d . . . . .
C12 C 0.60355(18) 0.60790(18) 0.94537(11) 0.0307(5) Uani 1 1 d . . . . .
C4 C 0.56930(13) 0.89270(12) 0.61643(11) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.1530(13) 0.5927(14) 0.6103(10) 0.011(4) Uiso 1 1 d . . . . .
H7 H 0.2762(13) 0.7658(13) 0.6917(10) 0.012(4) Uiso 1 1 d . . . . .
H14 H 0.7551(14) 0.5794(14) 0.8398(10) 0.014(5) Uiso 1 1 d . . . . .
H9 H 0.3555(15) 0.9107(15) 0.5020(12) 0.027(6) Uiso 1 1 d . . . . .
H10 H 0.4049(14) 0.7315(13) 0.4921(10) 0.015(5) Uiso 1 1 d . . . . .
H4 H 0.5823(15) 0.9332(15) 0.5762(12) 0.025(5) Uiso 1 1 d . . . . .
H32 H 0.4110(15) 0.0596(15) 0.5792(11) 0.025(5) Uiso 1 1 d . . . . .
H2 H 0.4895(14) 0.8314(14) 0.7741(11) 0.018(5) Uiso 1 1 d . . . . .
H28 H 0.4188(16) 0.3770(14) 0.8023(11) 0.020(5) Uiso 1 1 d . . . . .
H5 H 0.6081(14) 0.7482(14) 0.5802(10) 0.014(5) Uiso 1 1 d . . . . .
H13A H 0.4241(16) 0.5776(16) 0.8744(11) 0.027(6) Uiso 1 1 d . . . . .
H25 H 0.7024(16) 0.2636(16) 0.9224(12) 0.027(6) Uiso 1 1 d . . . . .
H11 H 0.5744(15) 0.7203(16) 0.8709(11) 0.023(5) Uiso 1 1 d . . . . .
H27 H 0.4164(17) 0.2399(16) 0.8774(12) 0.031(6) Uiso 1 1 d . . . . .
H30 H 0.5136(16) 0.3242(15) 0.6578(11) 0.026(5) Uiso 1 1 d . . . . .
H34 H 0.2318(16) 0.2984(15) 0.5792(11) 0.021(5) Uiso 1 1 d . . . . .
H21A H 0.1404(16) 0.5757(15) 0.4748(11) 0.023(5) Uiso 1 1 d . . . . .
H8 H 0.2779(16) 0.9360(16) 0.6236(12) 0.027(5) Uiso 1 1 d . . . . .
H21B H 0.2326(15) 0.6384(16) 0.4649(11) 0.023(5) Uiso 1 1 d . . . . .
H15A H 0.8275(17) 0.7299(15) 0.8010(11) 0.028(6) Uiso 1 1 d . . . . .
H16A H 0.7560(16) 0.6031(15) 0.6813(12) 0.026(5) Uiso 1 1 d . . . . .
H24 H 0.7075(16) 0.4043(15) 0.8496(11) 0.021(5) Uiso 1 1 d . . . . .
H20 H 0.2390(15) 0.4291(15) 0.4879(11) 0.021(5) Uiso 1 1 d . . . . .
H18A H 0.2362(17) 0.5857(16) 0.7334(12) 0.031(6) Uiso 1 1 d . . . . .
H33 H 0.2581(15) 0.1349(15) 0.5538(11) 0.021(5) Uiso 1 1 d . . . . .
H15B H 0.7270(16) 0.7633(15) 0.7659(12) 0.026(5) Uiso 1 1 d . . . . .
H21C H 0.1989(16) 0.5635(15) 0.4032(12) 0.027(5) Uiso 1 1 d . . . . .
H13B H 0.4096(16) 0.6738(15) 0.8268(12) 0.028(6) Uiso 1 1 d . . . . .
H16B H 0.8461(17) 0.5731(15) 0.7306(11) 0.027(6) Uiso 1 1 d . . . . .
H19A H 0.0325(16) 0.4720(15) 0.6238(11) 0.025(5) Uiso 1 1 d . . . . .
H22A H 0.4053(16) 0.5506(16) 0.4657(11) 0.024(5) Uiso 1 1 d . . . . .
H19B H 0.0860(16) 0.4452(16) 0.5522(13) 0.032(6) Uiso 1 1 d . . . . .
H31 H 0.5410(17) 0.1550(16) 0.6326(11) 0.030(6) Uiso 1 1 d . . . . .
H12A H 0.5777(17) 0.6362(17) 0.9886(13) 0.037(6) Uiso 1 1 d . . . . .
H26 H 0.5600(17) 0.1813(17) 0.9368(13) 0.038(6) Uiso 1 1 d . . . . .
H16C H 0.7590(16) 0.5018(17) 0.7199(12) 0.029(6) Uiso 1 1 d . . . . .
H3 H 0.5102(16) 0.9859(16) 0.6975(12) 0.027(6) Uiso 1 1 d . . . . .
H13C H 0.4218(17) 0.6795(16) 0.9173(13) 0.039(6) Uiso 1 1 d . . . . .
H22B H 0.4088(17) 0.4312(16) 0.4816(12) 0.031(6) Uiso 1 1 d . . . . .
H22C H 0.3619(16) 0.4748(16) 0.4055(13) 0.032(6) Uiso 1 1 d . . . . .
H15C H 0.7459(17) 0.7498(16) 0.8541(13) 0.033(6) Uiso 1 1 d . . . . .
H12B H 0.6715(19) 0.6180(17) 0.9495(13) 0.040(7) Uiso 1 1 d . . . . .
H12C H 0.5907(17) 0.5373(18) 0.9471(13) 0.036(6) Uiso 1 1 d . . . . .
H18B H 0.1225(18) 0.5653(17) 0.7354(13) 0.038(6) Uiso 1 1 d . . . . .
H19C H 0.1116(17) 0.3856(17) 0.6290(12) 0.035(6) Uiso 1 1 d . . . . .
H18C H 0.1950(17) 0.4774(17) 0.7403(13) 0.034(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.7260(5) . ?
Fe1 P1 2.7175(5) . ?
Fe1 N1 2.0558(14) . ?
Fe1 N2 2.0432(14) . ?
Fe1 N4 2.0783(14) . ?
Fe1 N3 2.0633(14) . ?
Fe2 C6 2.0627(16) . ?
Fe2 C1 2.0713(16) . ?
Fe2 C5 2.0471(17) . ?
Fe2 C10 2.0365(16) . ?
Fe2 C9 2.0380(17) . ?
Fe2 C2 2.0462(17) . ?
Fe2 C7 2.0516(17) . ?
Fe2 C8 2.0502(18) . ?
Fe2 C3 2.0442(17) . ?
Fe2 C4 2.0394(18) . ?
P2 N2 1.6117(14) . ?
P2 N4 1.6282(14) . ?
P2 C20 1.8287(16) . ?
P2 C17 1.8244(17) . ?
P1 N1 1.6141(14) . ?
P1 N3 1.6260(14) . ?
P1 C14 1.8292(18) . ?
P1 C11 1.8306(17) . ?
N1 C1 1.407(2) . ?
N2 C6 1.4047(19) . ?
N4 C29 1.4015(19) . ?
N3 C23 1.405(2) . ?
C6 C10 1.436(2) . ?
C6 C7 1.435(2) . ?
C30 C29 1.400(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.94(2) . ?
C1 C5 1.430(2) . ?
C1 C2 1.434(2) . ?
C5 C4 1.428(2) . ?
C5 H5 0.953(19) . ?
C10 C9 1.427(2) . ?
C10 H10 0.956(19) . ?
C29 C34 1.396(2) . ?
C9 C8 1.422(3) . ?
C9 H9 0.94(2) . ?
C32 C31 1.389(2) . ?
C32 C33 1.378(3) . ?
C32 H32 0.95(2) . ?
C20 C21 1.535(2) . ?
C20 C22 1.532(2) . ?
C20 H20 0.96(2) . ?
C31 H31 0.98(2) . ?
C17 C19 1.530(2) . ?
C17 C18 1.530(2) . ?
C17 H17 0.947(18) . ?
C2 C3 1.424(2) . ?
C2 H2 0.915(19) . ?
C7 C8 1.424(2) . ?
C7 H7 0.941(18) . ?
C8 H8 0.93(2) . ?
C23 C28 1.394(2) . ?
C23 C24 1.400(2) . ?
C3 C4 1.420(3) . ?
C3 H3 0.94(2) . ?
C14 C16 1.528(2) . ?
C14 C15 1.541(2) . ?
C14 H14 0.941(19) . ?
C28 C27 1.384(2) . ?
C28 H28 0.91(2) . ?
C33 C34 1.397(2) . ?
C33 H33 0.91(2) . ?
C25 C24 1.392(2) . ?
C25 C26 1.376(3) . ?
C25 H25 0.89(2) . ?
C34 H34 0.95(2) . ?
C24 H24 0.93(2) . ?
C19 H19A 0.95(2) . ?
C19 H19B 0.97(2) . ?
C19 H19C 1.02(2) . ?
C11 C13 1.527(3) . ?
C11 C12 1.535(3) . ?
C11 H11 0.93(2) . ?
C21 H21A 0.97(2) . ?
C21 H21B 0.97(2) . ?
C21 H21C 0.94(2) . ?
C16 H16A 0.96(2) . ?
C16 H16B 0.95(2) . ?
C16 H16C 0.95(2) . ?
C13 H13A 0.97(2) . ?
C13 H13B 0.98(2) . ?
C13 H13C 0.99(2) . ?
C15 H15A 0.92(2) . ?
C15 H15B 0.96(2) . ?
C15 H15C 0.97(2) . ?
C22 H22A 0.99(2) . ?
C22 H22B 0.99(2) . ?
C22 H22C 0.95(2) . ?
C26 C27 1.387(3) . ?
C26 H26 0.91(2) . ?
C27 H27 0.92(2) . ?
C18 H18A 0.98(2) . ?
C18 H18B 0.97(2) . ?
C18 H18C 0.96(2) . ?
C12 H12A 0.95(2) . ?
C12 H12B 0.94(3) . ?
C12 H12C 0.97(2) . ?
C4 H4 0.93(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 162.136(15) . . ?
N1 Fe1 P2 134.07(4) . . ?
N1 Fe1 P1 36.29(4) . . ?
N1 Fe1 N4 169.73(5) . . ?
N1 Fe1 N3 72.13(5) . . ?
N2 Fe1 P2 36.03(4) . . ?
N2 Fe1 P1 130.59(4) . . ?
N2 Fe1 N1 98.03(5) . . ?
N2 Fe1 N4 72.50(5) . . ?
N2 Fe1 N3 163.56(5) . . ?
N4 Fe1 P2 36.58(4) . . ?
N4 Fe1 P1 153.97(4) . . ?
N3 Fe1 P2 151.53(4) . . ?
N3 Fe1 P1 36.64(4) . . ?
N3 Fe1 N4 118.01(5) . . ?
C6 Fe2 C1 104.36(6) . . ?
C5 Fe2 C6 116.04(7) . . ?
C5 Fe2 C1 40.62(7) . . ?
C5 Fe2 C7 151.61(7) . . ?
C5 Fe2 C8 164.43(7) . . ?
C10 Fe2 C6 41.02(6) . . ?
C10 Fe2 C1 122.66(7) . . ?
C10 Fe2 C5 104.43(7) . . ?
C10 Fe2 C9 41.00(7) . . ?
C10 Fe2 C2 160.97(6) . . ?
C10 Fe2 C7 68.80(7) . . ?
C10 Fe2 C8 68.77(7) . . ?
C10 Fe2 C3 154.95(7) . . ?
C10 Fe2 C4 118.39(7) . . ?
C9 Fe2 C6 68.86(6) . . ?
C9 Fe2 C1 161.27(7) . . ?
C9 Fe2 C5 125.24(7) . . ?
C9 Fe2 C2 157.15(7) . . ?
C9 Fe2 C7 68.55(7) . . ?
C9 Fe2 C8 40.69(7) . . ?
C9 Fe2 C3 122.37(7) . . ?
C9 Fe2 C4 108.67(7) . . ?
C2 Fe2 C6 124.67(7) . . ?
C2 Fe2 C1 40.75(6) . . ?
C2 Fe2 C5 68.56(7) . . ?
C2 Fe2 C7 108.47(7) . . ?
C2 Fe2 C8 122.26(7) . . ?
C7 Fe2 C6 40.82(6) . . ?
C7 Fe2 C1 118.43(7) . . ?
C8 Fe2 C6 68.66(6) . . ?
C8 Fe2 C1 154.82(7) . . ?
C8 Fe2 C7 40.64(7) . . ?
C3 Fe2 C6 163.94(7) . . ?
C3 Fe2 C1 68.48(7) . . ?
C3 Fe2 C5 68.54(7) . . ?
C3 Fe2 C2 40.75(7) . . ?
C3 Fe2 C7 128.71(7) . . ?
C3 Fe2 C8 111.35(7) . . ?
C4 Fe2 C6 151.80(7) . . ?
C4 Fe2 C1 68.59(7) . . ?
C4 Fe2 C5 40.90(7) . . ?
C4 Fe2 C2 68.64(7) . . ?
C4 Fe2 C7 166.53(7) . . ?
C4 Fe2 C8 128.84(7) . . ?
C4 Fe2 C3 40.69(7) . . ?
N2 P2 Fe1 48.23(5) . . ?
N2 P2 N4 97.57(7) . . ?
N2 P2 C20 113.86(7) . . ?
N2 P2 C17 109.55(7) . . ?
N4 P2 Fe1 49.52(5) . . ?
N4 P2 C20 113.33(7) . . ?
N4 P2 C17 115.81(8) . . ?
C20 P2 Fe1 130.83(6) . . ?
C17 P2 Fe1 122.29(6) . . ?
C17 P2 C20 106.73(8) . . ?
N1 P1 Fe1 48.93(5) . . ?
N1 P1 N3 96.90(7) . . ?
N1 P1 C14 111.81(8) . . ?
N1 P1 C11 113.97(8) . . ?
N3 P1 Fe1 49.23(5) . . ?
N3 P1 C14 116.31(8) . . ?
N3 P1 C11 111.80(8) . . ?
C14 P1 Fe1 136.89(6) . . ?
C14 P1 C11 106.19(8) . . ?
C11 P1 Fe1 116.87(6) . . ?
P1 N1 Fe1 94.78(6) . . ?
C1 N1 Fe1 133.40(11) . . ?
C1 N1 P1 128.91(11) . . ?
P2 N2 Fe1 95.74(6) . . ?
C6 N2 Fe1 134.91(11) . . ?
C6 N2 P2 128.89(11) . . ?
P2 N4 Fe1 93.91(6) . . ?
C29 N4 Fe1 132.41(11) . . ?
C29 N4 P2 129.01(12) . . ?
P1 N3 Fe1 94.13(6) . . ?
C23 N3 Fe1 133.29(11) . . ?
C23 N3 P1 129.02(11) . . ?
N2 C6 Fe2 123.56(11) . . ?
N2 C6 C10 125.13(15) . . ?
N2 C6 C7 127.57(14) . . ?
C10 C6 Fe2 68.51(9) . . ?
C7 C6 Fe2 69.17(9) . . ?
C7 C6 C10 107.11(14) . . ?
C29 C30 H30 117.6(13) . . ?
C31 C30 C29 121.28(16) . . ?
C31 C30 H30 121.1(13) . . ?
N1 C1 Fe2 124.59(11) . . ?
N1 C1 C5 125.03(14) . . ?
N1 C1 C2 127.60(15) . . ?
C5 C1 Fe2 68.78(9) . . ?
C5 C1 C2 107.24(14) . . ?
C2 C1 Fe2 68.69(9) . . ?
Fe2 C5 H5 123.4(11) . . ?
C1 C5 Fe2 70.60(10) . . ?
C1 C5 H5 125.3(11) . . ?
C4 C5 Fe2 69.26(10) . . ?
C4 C5 C1 108.31(15) . . ?
C4 C5 H5 126.3(11) . . ?
Fe2 C10 H10 124.0(11) . . ?
C6 C10 Fe2 70.47(9) . . ?
C6 C10 H10 126.9(11) . . ?
C9 C10 Fe2 69.56(10) . . ?
C9 C10 C6 108.15(15) . . ?
C9 C10 H10 124.9(11) . . ?
C30 C29 N4 117.94(15) . . ?
C34 C29 N4 124.74(15) . . ?
C34 C29 C30 117.31(15) . . ?
Fe2 C9 H9 126.0(13) . . ?
C10 C9 Fe2 69.44(10) . . ?
C10 C9 H9 125.5(13) . . ?
C8 C9 Fe2 70.11(10) . . ?
C8 C9 C10 108.24(15) . . ?
C8 C9 H9 126.2(13) . . ?
C31 C32 H32 119.7(13) . . ?
C33 C32 C31 118.96(15) . . ?
C33 C32 H32 121.3(13) . . ?
P2 C20 H20 105.8(11) . . ?
C21 C20 P2 111.18(12) . . ?
C21 C20 H20 110.1(12) . . ?
C22 C20 P2 108.45(12) . . ?
C22 C20 C21 111.99(15) . . ?
C22 C20 H20 109.1(12) . . ?
C30 C31 H31 119.9(13) . . ?
C32 C31 C30 120.56(17) . . ?
C32 C31 H31 119.5(13) . . ?
P2 C17 H17 101.5(11) . . ?
C19 C17 P2 116.17(12) . . ?
C19 C17 H17 109.0(11) . . ?
C18 C17 P2 110.30(13) . . ?
C18 C17 C19 111.02(15) . . ?
C18 C17 H17 108.2(11) . . ?
Fe2 C2 H2 124.8(12) . . ?
C1 C2 Fe2 70.57(9) . . ?
C1 C2 H2 124.3(12) . . ?
C3 C2 Fe2 69.55(10) . . ?
C3 C2 C1 108.25(15) . . ?
C3 C2 H2 127.4(12) . . ?
Fe2 C7 H7 124.2(11) . . ?
C6 C7 Fe2 70.01(9) . . ?
C6 C7 H7 121.8(11) . . ?
C8 C7 Fe2 69.63(10) . . ?
C8 C7 C6 108.43(15) . . ?
C8 C7 H7 129.8(11) . . ?
Fe2 C8 H8 124.8(14) . . ?
C9 C8 Fe2 69.19(10) . . ?
C9 C8 C7 108.06(15) . . ?
C9 C8 H8 124.0(13) . . ?
C7 C8 Fe2 69.73(10) . . ?
C7 C8 H8 127.9(13) . . ?
C28 C23 N3 118.57(15) . . ?
C28 C23 C24 117.77(15) . . ?
C24 C23 N3 123.59(15) . . ?
Fe2 C3 H3 126.0(14) . . ?
C2 C3 Fe2 69.70(10) . . ?
C2 C3 H3 125.2(13) . . ?
C4 C3 Fe2 69.47(10) . . ?
C4 C3 C2 108.18(15) . . ?
C4 C3 H3 126.7(13) . . ?
P1 C14 H14 106.3(11) . . ?
C16 C14 P1 109.56(12) . . ?
C16 C14 C15 111.10(16) . . ?
C16 C14 H14 109.8(11) . . ?
C15 C14 P1 109.74(12) . . ?
C15 C14 H14 110.2(11) . . ?
C23 C28 H28 118.4(13) . . ?
C27 C28 C23 121.15(17) . . ?
C27 C28 H28 120.4(13) . . ?
C32 C33 C34 120.68(17) . . ?
C32 C33 H33 121.1(13) . . ?
C34 C33 H33 118.2(13) . . ?
C24 C25 H25 120.8(14) . . ?
C26 C25 C24 120.82(18) . . ?
C26 C25 H25 118.4(14) . . ?
C29 C34 C33 121.19(17) . . ?
C29 C34 H34 119.6(12) . . ?
C33 C34 H34 119.2(12) . . ?
C23 C24 H24 120.2(12) . . ?
C25 C24 C23 120.62(17) . . ?
C25 C24 H24 119.2(12) . . ?
C17 C19 H19A 110.2(13) . . ?
C17 C19 H19B 113.0(13) . . ?
C17 C19 H19C 111.2(13) . . ?
H19A C19 H19B 107.8(18) . . ?
H19A C19 H19C 107.3(17) . . ?
H19B C19 H19C 107.1(17) . . ?
P1 C11 H11 102.6(12) . . ?
C13 C11 P1 110.35(13) . . ?
C13 C11 C12 110.74(17) . . ?
C13 C11 H11 110.8(13) . . ?
C12 C11 P1 112.99(13) . . ?
C12 C11 H11 109.1(13) . . ?
C20 C21 H21A 113.4(12) . . ?
C20 C21 H21B 111.1(12) . . ?
C20 C21 H21C 109.8(13) . . ?
H21A C21 H21B 105.2(17) . . ?
H21A C21 H21C 109.8(18) . . ?
H21B C21 H21C 107.3(17) . . ?
C14 C16 H16A 112.9(12) . . ?
C14 C16 H16B 112.1(13) . . ?
C14 C16 H16C 112.7(13) . . ?
H16A C16 H16B 105.2(18) . . ?
H16A C16 H16C 106.0(18) . . ?
H16B C16 H16C 107.5(18) . . ?
C11 C13 H13A 110.6(13) . . ?
C11 C13 H13B 113.9(13) . . ?
C11 C13 H13C 108.2(14) . . ?
H13A C13 H13B 106.6(17) . . ?
H13A C13 H13C 107.4(18) . . ?
H13B C13 H13C 109.9(18) . . ?
C14 C15 H15A 107.5(13) . . ?
C14 C15 H15B 110.1(12) . . ?
C14 C15 H15C 111.0(13) . . ?
H15A C15 H15B 109.7(18) . . ?
H15A C15 H15C 108.6(18) . . ?
H15B C15 H15C 110.0(18) . . ?
C20 C22 H22A 109.9(12) . . ?
C20 C22 H22B 109.4(13) . . ?
C20 C22 H22C 110.9(14) . . ?
H22A C22 H22B 111.5(17) . . ?
H22A C22 H22C 107.4(17) . . ?
H22B C22 H22C 107.7(17) . . ?
C25 C26 C27 119.07(17) . . ?
C25 C26 H26 121.4(15) . . ?
C27 C26 H26 119.6(15) . . ?
C28 C27 C26 120.56(18) . . ?
C28 C27 H27 118.6(14) . . ?
C26 C27 H27 120.8(14) . . ?
C17 C18 H18A 111.8(12) . . ?
C17 C18 H18B 110.6(14) . . ?
C17 C18 H18C 110.8(13) . . ?
H18A C18 H18B 108.6(18) . . ?
H18A C18 H18C 108.2(18) . . ?
H18B C18 H18C 106.6(19) . . ?
C11 C12 H12A 110.4(14) . . ?
C11 C12 H12B 111.9(14) . . ?
C11 C12 H12C 111.1(14) . . ?
H12A C12 H12B 108(2) . . ?
H12A C12 H12C 107.0(19) . . ?
H12B C12 H12C 109(2) . . ?
Fe2 C4 H4 124.0(13) . . ?
C5 C4 Fe2 69.84(10) . . ?
C5 C4 H4 125.0(13) . . ?
C3 C4 Fe2 69.83(10) . . ?
C3 C4 C5 108.00(15) . . ?
C3 C4 H4 126.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 N2 C6 -173.09(18) . . . . ?
Fe1 P2 N4 C29 -157.72(18) . . . . ?
Fe1 P2 C20 C21 -123.77(11) . . . . ?
Fe1 P2 C20 C22 -0.23(16) . . . . ?
Fe1 P2 C17 C19 -135.98(11) . . . . ?
Fe1 P2 C17 C18 -8.55(15) . . . . ?
Fe1 P1 N1 C1 162.46(18) . . . . ?
Fe1 P1 N3 C23 -160.65(18) . . . . ?
Fe1 P1 C14 C16 -4.34(17) . . . . ?
Fe1 P1 C14 C15 117.90(12) . . . . ?
Fe1 P1 C11 C13 2.74(16) . . . . ?
Fe1 P1 C11 C12 127.33(14) . . . . ?
Fe1 N1 C1 Fe2 10.0(2) . . . . ?
Fe1 N1 C1 C5 -76.9(2) . . . . ?
Fe1 N1 C1 C2 98.53(19) . . . . ?
Fe1 N2 C6 Fe2 12.1(2) . . . . ?
Fe1 N2 C6 C10 98.05(19) . . . . ?
Fe1 N2 C6 C7 -76.3(2) . . . . ?
Fe1 N4 C29 C30 0.5(2) . . . . ?
Fe1 N4 C29 C34 179.73(13) . . . . ?
Fe1 N3 C23 C28 -22.9(2) . . . . ?
Fe1 N3 C23 C24 154.12(13) . . . . ?
Fe2 C6 C10 C9 -59.59(12) . . . . ?
Fe2 C6 C7 C8 59.22(12) . . . . ?
Fe2 C1 C5 C4 59.20(12) . . . . ?
Fe2 C1 C2 C3 -59.57(12) . . . . ?
Fe2 C5 C4 C3 59.64(12) . . . . ?
Fe2 C10 C9 C8 -59.59(12) . . . . ?
Fe2 C9 C8 C7 -59.09(12) . . . . ?
Fe2 C2 C3 C4 -59.00(12) . . . . ?
Fe2 C7 C8 C9 58.76(12) . . . . ?
Fe2 C3 C4 C5 -59.64(12) . . . . ?
P2 N2 C6 Fe2 -177.62(8) . . . . ?
P2 N2 C6 C10 -91.68(19) . . . . ?
P2 N2 C6 C7 94.0(2) . . . . ?
P2 N4 C29 C30 149.68(13) . . . . ?
P2 N4 C29 C34 -31.1(2) . . . . ?
P1 N1 C1 Fe2 -145.55(10) . . . . ?
P1 N1 C1 C5 127.51(16) . . . . ?
P1 N1 C1 C2 -57.1(2) . . . . ?
P1 N3 C23 C28 130.09(16) . . . . ?
P1 N3 C23 C24 -52.9(2) . . . . ?
N1 P1 N3 Fe1 -11.95(7) . . . . ?
N1 P1 N3 C23 -172.60(15) . . . . ?
N1 P1 C14 C16 -56.89(14) . . . . ?
N1 P1 C14 C15 65.35(14) . . . . ?
N1 P1 C11 C13 57.24(15) . . . . ?
N1 P1 C11 C12 -178.17(14) . . . . ?
N1 C1 C5 Fe2 118.14(16) . . . . ?
N1 C1 C5 C4 177.34(15) . . . . ?
N1 C1 C2 Fe2 -117.95(17) . . . . ?
N1 C1 C2 C3 -177.52(16) . . . . ?
N2 P2 N4 Fe1 4.50(7) . . . . ?
N2 P2 N4 C29 -153.22(15) . . . . ?
N2 P2 C20 C21 -69.25(14) . . . . ?
N2 P2 C20 C22 54.29(14) . . . . ?
N2 P2 C17 C19 171.75(13) . . . . ?
N2 P2 C17 C18 -60.82(14) . . . . ?
N2 C6 C10 Fe2 -116.70(16) . . . . ?
N2 C6 C10 C9 -176.29(15) . . . . ?
N2 C6 C7 Fe2 116.97(17) . . . . ?
N2 C6 C7 C8 176.19(16) . . . . ?
N4 P2 N2 Fe1 -4.59(7) . . . . ?
N4 P2 N2 C6 -177.68(14) . . . . ?
N4 P2 C20 C21 -179.59(12) . . . . ?
N4 P2 C20 C22 -56.05(14) . . . . ?
N4 P2 C17 C19 -79.17(15) . . . . ?
N4 P2 C17 C18 48.26(15) . . . . ?
N4 C29 C34 C33 179.54(16) . . . . ?
N3 P1 N1 Fe1 12.01(7) . . . . ?
N3 P1 N1 C1 174.47(15) . . . . ?
N3 P1 C14 C16 53.13(14) . . . . ?
N3 P1 C14 C15 175.36(12) . . . . ?
N3 P1 C11 C13 -51.39(15) . . . . ?
N3 P1 C11 C12 73.20(17) . . . . ?
N3 C23 C28 C27 177.58(17) . . . . ?
N3 C23 C24 C25 -177.57(16) . . . . ?
C6 C10 C9 Fe2 60.16(12) . . . . ?
C6 C10 C9 C8 0.6(2) . . . . ?
C6 C7 C8 Fe2 -59.46(12) . . . . ?
C6 C7 C8 C9 -0.70(19) . . . . ?
C30 C29 C34 C33 -1.2(2) . . . . ?
C1 C5 C4 Fe2 -60.03(12) . . . . ?
C1 C5 C4 C3 -0.4(2) . . . . ?
C1 C2 C3 Fe2 60.20(12) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C5 C1 C2 Fe2 58.14(11) . . . . ?
C5 C1 C2 C3 -1.43(19) . . . . ?
C10 C6 C7 Fe2 -58.18(11) . . . . ?
C10 C6 C7 C8 1.04(19) . . . . ?
C10 C9 C8 Fe2 59.17(12) . . . . ?
C10 C9 C8 C7 0.1(2) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C32 C33 C34 C29 0.7(3) . . . . ?
C20 P2 N2 Fe1 -124.29(7) . . . . ?
C20 P2 N2 C6 62.61(16) . . . . ?
C20 P2 N4 Fe1 124.61(7) . . . . ?
C20 P2 N4 C29 -33.11(17) . . . . ?
C20 P2 C17 C19 48.03(15) . . . . ?
C20 P2 C17 C18 175.47(13) . . . . ?
C31 C30 C29 N4 -179.81(15) . . . . ?
C31 C30 C29 C34 0.9(2) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C17 P2 N2 Fe1 116.29(7) . . . . ?
C17 P2 N2 C6 -56.80(16) . . . . ?
C17 P2 N4 Fe1 -111.55(7) . . . . ?
C17 P2 N4 C29 90.73(16) . . . . ?
C17 P2 C20 C21 51.74(14) . . . . ?
C17 P2 C20 C22 175.29(12) . . . . ?
C2 C1 C5 Fe2 -58.08(12) . . . . ?
C2 C1 C5 C4 1.12(19) . . . . ?
C2 C3 C4 Fe2 59.14(12) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C7 C6 C10 Fe2 58.60(11) . . . . ?
C7 C6 C10 C9 -0.99(19) . . . . ?
C23 C28 C27 C26 -0.1(3) . . . . ?
C14 P1 N1 Fe1 133.97(7) . . . . ?
C14 P1 N1 C1 -63.57(16) . . . . ?
C14 P1 N3 Fe1 -130.47(7) . . . . ?
C14 P1 N3 C23 68.88(17) . . . . ?
C14 P1 C11 C13 -179.23(13) . . . . ?
C14 P1 C11 C12 -54.63(17) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
C33 C32 C31 C30 -0.6(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C11 P1 N1 Fe1 -105.59(8) . . . . ?
C11 P1 N1 C1 56.87(17) . . . . ?
C11 P1 N3 Fe1 107.33(8) . . . . ?
C11 P1 N3 C23 -53.32(17) . . . . ?
C11 P1 C14 C16 178.23(12) . . . . ?
C11 P1 C14 C15 -59.53(15) . . . . ?
C26 C25 C24 C23 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mf993
_database_code_depnum_ccdc_archive 'CCDC 1822230'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H72 Fe4 N4 P4, C24 H48 K O6'
_chemical_formula_sum            'C68 H120 Fe4 K N4 O6 P4'
_chemical_formula_weight         1475.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.292(3)
_cell_length_b                   21.153(5)
_cell_length_c                   24.731(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 91.213(5)
_cell_angle_gamma                90.000
_cell_volume                     7475(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      2.652
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.8758.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             3145
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11341
_reflns_number_total             17182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         17182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+6.9059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C45A) = Uanis(C46A) = Uanis(C47) = Uanis(C48A) = Uanis(C48) = Uanis(C46)
= Uanis(C45)
3. Others
 Sof(H47D)=Sof(H47C)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C45A)=Sof(C46A)=
 Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H47B)=Sof(H47A)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C20(H20), C28(H28), C31(H31), C39(H39), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47B,H47A), C47(H47D,H47C), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C48A(H48C,H48D), C46A(H46C,H46D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3AA(H3AA), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C24(H24), C25(H25), C26(H26), C27(H27), C35(H35), C36(H36), C37(H37), C38(H38)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.34639(3) 0.05186(2) 0.29072(2) 0.01277(10) Uani 1 1 d . . . . .
Fe2 Fe 0.09009(3) 0.03210(2) 0.27385(2) 0.01148(10) Uani 1 1 d . . . . .
Fe3 Fe -0.05274(3) 0.08428(2) 0.23721(2) 0.01212(10) Uani 1 1 d . . . . .
Fe4 Fe -0.30778(3) 0.10003(2) 0.25488(2) 0.01346(10) Uani 1 1 d . . . . .
P1 P 0.13756(6) -0.10007(4) 0.21599(3) 0.01571(18) Uani 1 1 d . . . . .
P2 P 0.07562(6) 0.15452(4) 0.24037(3) 0.01226(17) Uani 1 1 d . . . . .
P3 P -0.10148(6) 0.04548(4) 0.11584(3) 0.01873(19) Uani 1 1 d . . . . .
P4 P -0.03440(6) 0.03077(4) 0.33511(3) 0.01236(17) Uani 1 1 d . . . . .
N1 N 0.17567(18) -0.03632(12) 0.25125(10) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.15427(17) 0.11474(12) 0.27643(10) 0.0135(5) Uani 1 1 d . . . . .
N3 N -0.14060(18) 0.06532(12) 0.17758(9) 0.0149(6) Uani 1 1 d . . . . .
N4 N -0.11383(17) 0.07796(12) 0.30709(9) 0.0143(6) Uani 1 1 d . . . . .
C0AA C 0.2704(2) -0.03019(14) 0.26836(12) 0.0133(6) Uani 1 1 d . . . . .
C3 C 0.4040(2) -0.02798(15) 0.32394(13) 0.0207(7) Uani 1 1 d . . . . .
H3 H 0.4430 -0.0295 0.3545 0.025 Uiso 1 1 calc R . . . .
C3AA C 0.3043(2) -0.03265(15) 0.32340(12) 0.0169(7) Uani 1 1 d . . . . .
H3AA H 0.2674 -0.0366 0.3537 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4330(2) -0.02059(15) 0.26980(13) 0.0206(7) Uani 1 1 d . . . . .
H4 H 0.4944 -0.0166 0.2585 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3512(2) -0.02037(14) 0.23577(12) 0.0166(7) Uani 1 1 d . . . . .
H5 H 0.3502 -0.0148 0.1985 0.020 Uiso 1 1 calc R . . . .
C6 C 0.1879(2) -0.17206(15) 0.25084(13) 0.0187(7) Uani 1 1 d . . . . .
H6 H 0.1596 -0.2086 0.2324 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1522(3) -0.17380(16) 0.30872(13) 0.0233(8) Uani 1 1 d . . . . .
H7A H 0.1799 -0.1398 0.3292 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.1690 -0.2134 0.3252 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.0854 -0.1693 0.3081 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.2939(2) -0.18328(16) 0.25051(13) 0.0220(8) Uani 1 1 d . . . . .
H8A H 0.3150 -0.1831 0.2139 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.3080 -0.2234 0.2669 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.3252 -0.1503 0.2706 0.033 Uiso 1 1 calc GR . . . .
C9 C 0.2056(2) -0.10338(15) 0.15211(12) 0.0177(7) Uani 1 1 d . . . . .
H9 H 0.2726 -0.1049 0.1614 0.021 Uiso 1 1 calc R . . . .
C10 C 0.1790(3) -0.16249(17) 0.11997(14) 0.0293(9) Uani 1 1 d . . . . .
H10A H 0.1986 -0.1994 0.1398 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.2093 -0.1617 0.0857 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.1124 -0.1636 0.1142 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.1856(3) -0.04465(16) 0.11827(13) 0.0285(9) Uani 1 1 d . . . . .
H11A H 0.1193 -0.0407 0.1120 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.2163 -0.0482 0.0843 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.2084 -0.0080 0.1372 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.2498(2) 0.12497(14) 0.28546(12) 0.0132(6) Uani 1 1 d . . . . .
C13 C 0.2942(2) 0.12272(15) 0.33785(12) 0.0157(7) Uani 1 1 d . . . . .
H13 H 0.2636 0.1174 0.3704 0.019 Uiso 1 1 calc R . . . .
C14 C 0.3919(2) 0.12993(15) 0.33235(13) 0.0182(7) Uani 1 1 d . . . . .
H14 H 0.4362 0.1302 0.3604 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4107(2) 0.13661(15) 0.27652(13) 0.0169(7) Uani 1 1 d . . . . .
H15 H 0.4693 0.1423 0.2615 0.020 Uiso 1 1 calc R . . . .
C16 C 0.3233(2) 0.13307(15) 0.24747(12) 0.0155(7) Uani 1 1 d . . . . .
H16 H 0.3153 0.1356 0.2101 0.019 Uiso 1 1 calc R . . . .
C17 C 0.0620(2) 0.23304(15) 0.27296(12) 0.0188(7) Uani 1 1 d . . . . .
H17 H 0.0173 0.2575 0.2509 0.023 Uiso 1 1 calc R . . . .
C18 C 0.0205(2) 0.22492(17) 0.32879(13) 0.0254(8) Uani 1 1 d . . . . .
H18A H -0.0358 0.2003 0.3258 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.0064 0.2657 0.3436 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.0648 0.2036 0.3521 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.1533(3) 0.27101(16) 0.27707(14) 0.0276(8) Uani 1 1 d . . . . .
H19A H 0.1978 0.2488 0.2997 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.1410 0.3118 0.2925 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.1784 0.2763 0.2416 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.1235(2) 0.17731(16) 0.17401(12) 0.0191(7) Uani 1 1 d . . . . .
H20 H 0.1809 0.2018 0.1804 0.023 Uiso 1 1 calc R . . . .
C21 C 0.1480(2) 0.11815(16) 0.14210(13) 0.0235(8) Uani 1 1 d . . . . .
H21A H 0.1904 0.0924 0.1632 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.1770 0.1301 0.1090 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.0920 0.0946 0.1341 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.0536(3) 0.21830(17) 0.14232(13) 0.0284(9) Uani 1 1 d . . . . .
H22A H -0.0065 0.1979 0.1413 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.0749 0.2240 0.1061 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.0484 0.2587 0.1596 0.043 Uiso 1 1 calc GR . . . .
C23 C -0.2352(2) 0.08260(15) 0.18350(11) 0.0145(7) Uani 1 1 d . . . . .
C24 C -0.3152(2) 0.04198(16) 0.18826(12) 0.0176(7) Uani 1 1 d . . . . .
H24 H -0.3139 -0.0020 0.1890 0.021 Uiso 1 1 calc R . . . .
C25 C -0.3970(2) 0.08038(17) 0.19168(12) 0.0205(7) Uani 1 1 d . . . . .
H25 H -0.4581 0.0657 0.1943 0.025 Uiso 1 1 calc R . . . .
C26 C -0.3691(2) 0.14446(16) 0.19047(12) 0.0210(8) Uani 1 1 d . . . . .
H26 H -0.4084 0.1794 0.1923 0.025 Uiso 1 1 calc R . . . .
C27 C -0.2703(2) 0.14588(15) 0.18596(12) 0.0176(7) Uani 1 1 d . . . . .
H27 H -0.2339 0.1823 0.1848 0.021 Uiso 1 1 calc R . . . .
C28 C -0.1707(3) -0.02473(17) 0.09339(13) 0.0257(8) Uani 1 1 d . . . . .
H28 H -0.2375 -0.0143 0.0926 0.031 Uiso 1 1 calc R . . . .
C29 C -0.1404(3) -0.04481(19) 0.03683(14) 0.0397(11) Uani 1 1 d . . . . .
H29A H -0.1567 -0.0123 0.0113 0.060 Uiso 1 1 calc GR . . . .
H29B H -0.1717 -0.0833 0.0268 0.060 Uiso 1 1 calc GR . . . .
H29C H -0.0740 -0.0514 0.0370 0.060 Uiso 1 1 calc GR . . . .
C30 C -0.1519(3) -0.07844(17) 0.13368(14) 0.0320(9) Uani 1 1 d . . . . .
H30A H -0.0862 -0.0878 0.1350 0.048 Uiso 1 1 calc GR . . . .
H30B H -0.1861 -0.1154 0.1224 0.048 Uiso 1 1 calc GR . . . .
H30C H -0.1718 -0.0658 0.1689 0.048 Uiso 1 1 calc GR . . . .
C31 C -0.1494(2) 0.10949(17) 0.07009(13) 0.0233(8) Uani 1 1 d . . . . .
H31 H -0.1482 0.1479 0.0922 0.028 Uiso 1 1 calc R . . . .
C32 C -0.0817(3) 0.1227(2) 0.02427(14) 0.0340(9) Uani 1 1 d . . . . .
H32A H -0.0194 0.1273 0.0390 0.051 Uiso 1 1 calc GR . . . .
H32B H -0.0999 0.1610 0.0060 0.051 Uiso 1 1 calc GR . . . .
H32C H -0.0834 0.0882 -0.0009 0.051 Uiso 1 1 calc GR . . . .
C33 C -0.2504(2) 0.10413(18) 0.04880(13) 0.0281(8) Uani 1 1 d . . . . .
H33A H -0.2549 0.0704 0.0229 0.042 Uiso 1 1 calc GR . . . .
H33B H -0.2687 0.1432 0.0318 0.042 Uiso 1 1 calc GR . . . .
H33C H -0.2910 0.0954 0.0783 0.042 Uiso 1 1 calc GR . . . .
C34 C -0.2083(2) 0.08830(15) 0.31693(11) 0.0140(7) Uani 1 1 d . . . . .
C35 C -0.2842(2) 0.04418(16) 0.32094(11) 0.0161(7) Uani 1 1 d . . . . .
H35 H -0.2784 0.0004 0.3205 0.019 Uiso 1 1 calc R . . . .
C36 C -0.3697(2) 0.07805(16) 0.32573(12) 0.0183(7) Uani 1 1 d . . . . .
H36 H -0.4289 0.0604 0.3292 0.022 Uiso 1 1 calc R . . . .
C37 C -0.3486(2) 0.14316(16) 0.32423(12) 0.0206(7) Uani 1 1 d . . . . .
H37 H -0.3915 0.1760 0.3268 0.025 Uiso 1 1 calc R . . . .
C38 C -0.2501(2) 0.14982(16) 0.31803(12) 0.0183(7) Uani 1 1 d . . . . .
H38 H -0.2182 0.1879 0.3152 0.022 Uiso 1 1 calc R . . . .
C39 C -0.0905(2) -0.04603(15) 0.34992(12) 0.0171(7) Uani 1 1 d . . . . .
H39 H -0.1490 -0.0375 0.3685 0.021 Uiso 1 1 calc R . . . .
C40 C -0.1150(2) -0.07860(16) 0.29627(13) 0.0243(8) Uani 1 1 d . . . . .
H40A H -0.1522 -0.0507 0.2740 0.036 Uiso 1 1 calc GR . . . .
H40B H -0.1497 -0.1165 0.3031 0.036 Uiso 1 1 calc GR . . . .
H40C H -0.0585 -0.0891 0.2780 0.036 Uiso 1 1 calc GR . . . .
C41 C -0.0304(3) -0.08966(16) 0.38625(13) 0.0247(8) Uani 1 1 d . . . . .
H41A H 0.0320 -0.0915 0.3728 0.037 Uiso 1 1 calc GR . . . .
H41B H -0.0571 -0.1313 0.3862 0.037 Uiso 1 1 calc GR . . . .
H41C H -0.0287 -0.0734 0.4225 0.037 Uiso 1 1 calc GR . . . .
C42 C -0.0060(2) 0.06553(15) 0.40271(12) 0.0170(7) Uani 1 1 d . . . . .
H42 H 0.0027 0.1108 0.3961 0.020 Uiso 1 1 calc R . . . .
C43 C -0.0862(2) 0.06164(17) 0.44279(12) 0.0247(8) Uani 1 1 d . . . . .
H43A H -0.1431 0.0761 0.4256 0.037 Uiso 1 1 calc GR . . . .
H43B H -0.0719 0.0877 0.4736 0.037 Uiso 1 1 calc GR . . . .
H43C H -0.0938 0.0186 0.4543 0.037 Uiso 1 1 calc GR . . . .
C44 C 0.0874(2) 0.04261(17) 0.42667(13) 0.0250(8) Uani 1 1 d . . . . .
H44A H 0.0816 -0.0007 0.4378 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.1045 0.0682 0.4574 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.1348 0.0459 0.3999 0.037 Uiso 1 1 calc GR . . . .
K1 K 0.44053(6) 0.28943(4) 0.00526(3) 0.0320(2) Uani 1 1 d . . . . .
O1 O 0.4286(2) 0.16776(15) 0.03832(12) 0.0551(9) Uani 1 1 d . . . . .
O2 O 0.4024(2) 0.30949(15) 0.11400(11) 0.0538(9) Uani 1 1 d . . . . .
O3 O 0.25171(18) 0.28768(13) -0.01638(11) 0.0386(7) Uani 1 1 d . . . . .
O4 O 0.4808(2) 0.22219(15) -0.08964(11) 0.0519(9) Uani 1 1 d . . . . .
O5 O 0.6312(2) 0.30345(16) 0.01998(12) 0.0563(9) Uani 1 1 d . . . . .
O6 O 0.4178(2) 0.41873(14) 0.00278(11) 0.0459(8) Uani 1 1 d . . . . .
C45 C 0.3522(7) 0.1222(4) 0.0202(4) 0.0758(12) Uani 0.597(5) 1 d . . P A 1
H45A H 0.2927 0.1344 0.0354 0.091 Uiso 0.597(5) 1 calc R . P A 1
H45B H 0.3457 0.1222 -0.0189 0.091 Uiso 0.597(5) 1 calc R . P A 1
C46 C 0.3805(7) 0.0591(4) 0.0400(4) 0.0758(12) Uani 0.597(5) 1 d . . P A 1
H46A H 0.3371 0.0437 0.0666 0.091 Uiso 0.597(5) 1 calc R . P A 1
H46B H 0.3826 0.0291 0.0104 0.091 Uiso 0.597(5) 1 calc R . P A 1
C47 C 0.4699(4) 0.0677(3) 0.0634(2) 0.0758(12) Uani 1 1 d . . . . .
H47B H 0.5181 0.0620 0.0368 0.091 Uiso 0.597(5) 1 calc R . P A 1
H47A H 0.4809 0.0383 0.0929 0.091 Uiso 0.597(5) 1 calc R . P A 1
H47D H 0.4557 0.0432 0.0311 0.091 Uiso 0.403(5) 1 calc R . P A 2
H47C H 0.5131 0.0440 0.0864 0.091 Uiso 0.403(5) 1 calc R . P A 2
C48 C 0.4683(8) 0.1371(4) 0.0843(4) 0.0758(12) Uani 0.597(5) 1 d . . P A 1
H48A H 0.4294 0.1416 0.1157 0.091 Uiso 0.597(5) 1 calc R . P A 1
H48B H 0.5308 0.1526 0.0928 0.091 Uiso 0.597(5) 1 calc R . P A 1
C49 C 0.3245(3) 0.3298(3) 0.14646(17) 0.0586(14) Uani 1 1 d . . . . .
H49A H 0.2804 0.2955 0.1512 0.070 Uiso 1 1 calc R . . . .
H49B H 0.2922 0.3652 0.1296 0.070 Uiso 1 1 calc R . . . .
C50 C 0.3685(3) 0.3490(3) 0.20014(17) 0.0533(13) Uani 1 1 d . . . . .
H50A H 0.3872 0.3931 0.1998 0.064 Uiso 1 1 calc R . . . .
H50B H 0.3256 0.3423 0.2295 0.064 Uiso 1 1 calc R . . . .
C51 C 0.4508(3) 0.3070(2) 0.20553(17) 0.0520(13) Uani 1 1 d . . . . .
H51A H 0.4332 0.2655 0.2185 0.062 Uiso 1 1 calc R . . . .
H51B H 0.4979 0.3249 0.2299 0.062 Uiso 1 1 calc R . . . .
C52 C 0.4851(4) 0.3040(3) 0.14847(18) 0.0690(17) Uani 1 1 d . . . . .
H52A H 0.5282 0.3384 0.1417 0.083 Uiso 1 1 calc R . . . .
H52B H 0.5169 0.2643 0.1421 0.083 Uiso 1 1 calc R . . . .
C53 C 0.1817(3) 0.31093(19) 0.01876(14) 0.0316(9) Uani 1 1 d . . . . .
H53A H 0.1839 0.3567 0.0207 0.038 Uiso 1 1 calc R . . . .
H53B H 0.1909 0.2940 0.0549 0.038 Uiso 1 1 calc R . . . .
C54 C 0.0884(3) 0.28909(17) -0.00529(14) 0.0296(9) Uani 1 1 d . . . . .
H54A H 0.0423 0.2832 0.0224 0.035 Uiso 1 1 calc R . . . .
H54B H 0.0644 0.3187 -0.0321 0.035 Uiso 1 1 calc R . . . .
C55 C 0.1157(3) 0.22689(18) -0.03077(16) 0.0360(10) Uani 1 1 d . . . . .
H55A H 0.1200 0.1934 -0.0041 0.043 Uiso 1 1 calc R . . . .
H55B H 0.0716 0.2147 -0.0592 0.043 Uiso 1 1 calc R . . . .
C56 C 0.2103(3) 0.2425(2) -0.05316(17) 0.0423(11) Uani 1 1 d . . . . .
H56A H 0.2487 0.2049 -0.0551 0.051 Uiso 1 1 calc R . . . .
H56B H 0.2036 0.2605 -0.0891 0.051 Uiso 1 1 calc R . . . .
C57 C 0.5549(4) 0.1779(3) -0.0879(3) 0.094(2) Uani 1 1 d . . . . .
H57A H 0.5769 0.1713 -0.0509 0.112 Uiso 1 1 calc R . . . .
H57B H 0.6068 0.1926 -0.1092 0.112 Uiso 1 1 calc R . . . .
C58 C 0.5145(4) 0.1171(3) -0.1115(3) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.5589 0.0967 -0.1349 0.110 Uiso 1 1 calc R . . . .
H58B H 0.4977 0.0880 -0.0830 0.110 Uiso 1 1 calc R . . . .
C59 C 0.4299(5) 0.1383(2) -0.1428(2) 0.0758(18) Uani 1 1 d . . . . .
H59A H 0.3735 0.1208 -0.1276 0.091 Uiso 1 1 calc R . . . .
H59B H 0.4335 0.1254 -0.1803 0.091 Uiso 1 1 calc R . . . .
C60 C 0.4309(4) 0.2096(2) -0.13792(17) 0.0537(13) Uani 1 1 d . . . . .
H60A H 0.4617 0.2286 -0.1685 0.064 Uiso 1 1 calc R . . . .
H60B H 0.3676 0.2260 -0.1363 0.064 Uiso 1 1 calc R . . . .
C61 C 0.6961(3) 0.3000(2) 0.06479(16) 0.0467(12) Uani 1 1 d . . . . .
H61A H 0.6889 0.2602 0.0838 0.056 Uiso 1 1 calc R . . . .
H61B H 0.6851 0.3343 0.0899 0.056 Uiso 1 1 calc R . . . .
C62 C 0.7929(3) 0.3049(2) 0.04235(17) 0.0525(13) Uani 1 1 d . . . . .
H62A H 0.8185 0.3470 0.0477 0.063 Uiso 1 1 calc R . . . .
H62B H 0.8348 0.2743 0.0592 0.063 Uiso 1 1 calc R . . . .
C63 C 0.7779(3) 0.2908(2) -0.01682(17) 0.0491(12) Uani 1 1 d . . . . .
H63A H 0.8239 0.3123 -0.0385 0.059 Uiso 1 1 calc R . . . .
H63B H 0.7811 0.2458 -0.0238 0.059 Uiso 1 1 calc R . . . .
C64 C 0.6827(4) 0.3157(2) -0.02789(18) 0.0587(14) Uani 1 1 d . . . . .
H64A H 0.6848 0.3607 -0.0353 0.070 Uiso 1 1 calc R . . . .
H64B H 0.6540 0.2944 -0.0588 0.070 Uiso 1 1 calc R . . . .
C65 C 0.3550(3) 0.44532(19) -0.03688(15) 0.0371(10) Uani 1 1 d . . . . .
H65A H 0.3017 0.4177 -0.0430 0.045 Uiso 1 1 calc R . . . .
H65B H 0.3865 0.4512 -0.0709 0.045 Uiso 1 1 calc R . . . .
C66 C 0.3238(3) 0.5081(2) -0.01470(15) 0.0418(11) Uani 1 1 d . . . . .
H66A H 0.3656 0.5420 -0.0248 0.050 Uiso 1 1 calc R . . . .
H66B H 0.2605 0.5184 -0.0267 0.050 Uiso 1 1 calc R . . . .
C67 C 0.3290(4) 0.4954(2) 0.04476(17) 0.0612(15) Uani 1 1 d . . . . .
H67A H 0.3365 0.5344 0.0651 0.073 Uiso 1 1 calc R . . . .
H67B H 0.2734 0.4737 0.0567 0.073 Uiso 1 1 calc R . . . .
C68 C 0.4118(4) 0.4552(2) 0.05099(16) 0.0561(14) Uani 1 1 d . . . . .
H68A H 0.4675 0.4809 0.0561 0.067 Uiso 1 1 calc R . . . .
H68B H 0.4058 0.4277 0.0821 0.067 Uiso 1 1 calc R . . . .
C48A C 0.5108(11) 0.1316(7) 0.0488(7) 0.0758(12) Uani 0.403(5) 1 d . . P A 2
H48C H 0.5476 0.1492 0.0786 0.091 Uiso 0.403(5) 1 calc R . P A 2
H48D H 0.5492 0.1289 0.0170 0.091 Uiso 0.403(5) 1 calc R . P A 2
C45A C 0.3577(11) 0.1531(7) 0.0699(6) 0.0758(12) Uani 0.403(5) 1 d . . P A 2
C46A C 0.3877(11) 0.0824(6) 0.0911(6) 0.0758(12) Uani 0.403(5) 1 d . . P A 2
H46C H 0.3993 0.0825 0.1299 0.091 Uiso 0.403(5) 1 calc R . P A 2
H46D H 0.3388 0.0520 0.0826 0.091 Uiso 0.403(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C0AA 2.114(3) . ?
Fe1 C3 2.043(3) . ?
Fe1 C3AA 2.057(3) . ?
Fe1 C4 2.044(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C12 2.075(3) . ?
Fe1 C13 2.049(3) . ?
Fe1 C14 2.045(3) . ?
Fe1 C15 2.048(3) . ?
Fe1 C16 2.047(3) . ?
Fe2 Fe3 2.4755(9) . ?
Fe2 P2 2.7253(11) . ?
Fe2 P4 2.3612(10) . ?
Fe2 N1 1.983(3) . ?
Fe2 N2 1.975(3) . ?
Fe3 P2 2.3606(11) . ?
Fe3 P4 2.6804(10) . ?
Fe3 N3 1.958(2) . ?
Fe3 N4 1.957(2) . ?
Fe4 C23 2.099(3) . ?
Fe4 C24 2.056(3) . ?
Fe4 C25 2.039(3) . ?
Fe4 C26 2.032(3) . ?
Fe4 C27 2.042(3) . ?
Fe4 C34 2.084(3) . ?
Fe4 C35 2.039(3) . ?
Fe4 C36 2.034(3) . ?
Fe4 C37 2.039(3) . ?
Fe4 C38 2.043(3) . ?
P1 N1 1.690(3) . ?
P1 C6 1.885(3) . ?
P1 C9 1.874(3) . ?
P2 N2 1.651(3) . ?
P2 C17 1.858(3) . ?
P2 C20 1.855(3) . ?
P3 N3 1.690(3) . ?
P3 C28 1.862(4) . ?
P3 C31 1.884(3) . ?
P4 N4 1.653(3) . ?
P4 C39 1.852(3) . ?
P4 C42 1.863(3) . ?
N1 C0AA 1.416(4) . ?
N2 C12 1.395(4) . ?
N3 C23 1.411(4) . ?
N4 C34 1.394(4) . ?
C0AA C3AA 1.436(4) . ?
C0AA C5 1.437(4) . ?
C3 C3AA 1.427(4) . ?
C3 C4 1.419(4) . ?
C4 C5 1.427(4) . ?
C6 C7 1.530(4) . ?
C6 C8 1.534(4) . ?
C9 C10 1.526(4) . ?
C9 C11 1.522(4) . ?
C12 C13 1.431(4) . ?
C12 C16 1.434(4) . ?
C13 C14 1.415(4) . ?
C14 C15 1.419(4) . ?
C15 C16 1.431(4) . ?
C17 C18 1.524(4) . ?
C17 C19 1.535(5) . ?
C20 C21 1.524(4) . ?
C20 C22 1.527(4) . ?
C23 C24 1.437(4) . ?
C23 C27 1.431(4) . ?
C24 C25 1.428(5) . ?
C25 C26 1.413(5) . ?
C26 C27 1.420(4) . ?
C28 C29 1.533(5) . ?
C28 C30 1.531(5) . ?
C31 C32 1.531(5) . ?
C31 C33 1.530(5) . ?
C34 C35 1.435(4) . ?
C34 C38 1.432(4) . ?
C35 C36 1.424(4) . ?
C36 C37 1.410(5) . ?
C37 C38 1.426(4) . ?
C39 C40 1.529(4) . ?
C39 C41 1.537(4) . ?
C42 C43 1.533(4) . ?
C42 C44 1.529(4) . ?
K1 O1 2.707(3) . ?
K1 O2 2.788(3) . ?
K1 O3 2.740(3) . ?
K1 O4 2.814(3) . ?
K1 O5 2.757(3) . ?
K1 O6 2.755(3) . ?
K1 C45A 3.515(15) . ?
O1 C45 1.516(9) . ?
O1 C48 1.417(9) . ?
O1 C48A 1.421(15) . ?
O1 C45A 1.328(17) . ?
O2 C49 1.450(5) . ?
O2 C52 1.448(6) . ?
O3 C53 1.427(4) . ?
O3 C56 1.438(4) . ?
O4 C57 1.415(6) . ?
O4 C60 1.403(5) . ?
O5 C61 1.432(5) . ?
O5 C64 1.431(5) . ?
O6 C65 1.430(5) . ?
O6 C68 1.424(5) . ?
C45 C46 1.476(12) . ?
C46 C47 1.404(10) . ?
C47 C48 1.556(11) . ?
C47 C48A 1.519(14) . ?
C47 C46A 1.407(15) . ?
C49 C50 1.513(6) . ?
C50 C51 1.477(6) . ?
C51 C52 1.505(6) . ?
C53 C54 1.520(5) . ?
C54 C55 1.513(5) . ?
C55 C56 1.509(5) . ?
C57 C58 1.521(8) . ?
C58 C59 1.490(8) . ?
C59 C60 1.514(6) . ?
C61 C62 1.506(6) . ?
C62 C63 1.504(6) . ?
C63 C64 1.480(7) . ?
C65 C66 1.508(5) . ?
C66 C67 1.495(5) . ?
C67 C68 1.462(6) . ?
C45A C46A 1.638(18) . ?

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
C3 Fe1 C0AA 68.09(12) . . ?
C3 Fe1 C3AA 40.73(13) . . ?
C3 Fe1 C4 40.63(13) . . ?
C3 Fe1 C5 68.36(13) . . ?
C3 Fe1 C12 154.52(13) . . ?
C3 Fe1 C13 121.62(13) . . ?
C3 Fe1 C14 110.11(13) . . ?
C3 Fe1 C15 127.87(13) . . ?
C3 Fe1 C16 164.36(13) . . ?
C3AA Fe1 C0AA 40.25(11) . . ?
C3AA Fe1 C12 118.21(13) . . ?
C4 Fe1 C0AA 68.21(13) . . ?
C4 Fe1 C3AA 68.38(13) . . ?
C4 Fe1 C5 40.83(12) . . ?
C4 Fe1 C12 161.58(12) . . ?
C4 Fe1 C13 157.28(12) . . ?
C4 Fe1 C14 123.01(13) . . ?
C4 Fe1 C15 109.65(13) . . ?
C4 Fe1 C16 126.09(13) . . ?
C5 Fe1 C0AA 40.35(12) . . ?
C5 Fe1 C3AA 68.06(12) . . ?
C5 Fe1 C12 123.10(12) . . ?
C5 Fe1 C13 160.28(12) . . ?
C5 Fe1 C15 121.20(13) . . ?
C12 Fe1 C0AA 104.96(12) . . ?
C13 Fe1 C0AA 123.93(12) . . ?
C13 Fe1 C3AA 107.42(13) . . ?
C13 Fe1 C12 40.61(11) . . ?
C13 Fe1 C15 68.12(13) . . ?
C14 Fe1 C0AA 161.93(12) . . ?
C14 Fe1 C3AA 126.63(13) . . ?
C14 Fe1 C5 157.25(13) . . ?
C14 Fe1 C12 68.54(12) . . ?
C14 Fe1 C13 40.43(12) . . ?
C14 Fe1 C15 40.56(12) . . ?
C14 Fe1 C16 68.38(13) . . ?
C15 Fe1 C0AA 154.60(12) . . ?
C15 Fe1 C3AA 164.56(12) . . ?
C15 Fe1 C12 68.75(12) . . ?
C16 Fe1 C0AA 118.41(12) . . ?
C16 Fe1 C3AA 152.80(13) . . ?
C16 Fe1 C5 106.66(13) . . ?
C16 Fe1 C12 40.71(12) . . ?
C16 Fe1 C13 68.07(12) . . ?
C16 Fe1 C15 40.89(12) . . ?
Fe3 Fe2 P2 53.73(2) . . ?
P4 Fe2 Fe3 67.26(3) . . ?
P4 Fe2 P2 98.79(3) . . ?
N1 Fe2 Fe3 136.98(7) . . ?
N1 Fe2 P2 130.63(8) . . ?
N1 Fe2 P4 130.53(8) . . ?
N2 Fe2 Fe3 89.77(8) . . ?
N2 Fe2 P2 36.95(7) . . ?
N2 Fe2 P4 110.22(8) . . ?
N2 Fe2 N1 111.49(11) . . ?
Fe2 Fe3 P4 54.34(2) . . ?
P2 Fe3 Fe2 68.55(3) . . ?
P2 Fe3 P4 100.07(3) . . ?
N3 Fe3 Fe2 134.03(8) . . ?
N3 Fe3 P2 129.74(8) . . ?
N3 Fe3 P4 129.99(8) . . ?
N4 Fe3 Fe2 91.50(8) . . ?
N4 Fe3 P2 112.01(8) . . ?
N4 Fe3 P4 37.86(8) . . ?
N4 Fe3 N3 111.11(11) . . ?
C24 Fe4 C23 40.46(12) . . ?
C24 Fe4 C34 122.80(13) . . ?
C25 Fe4 C23 68.41(13) . . ?
C25 Fe4 C24 40.81(13) . . ?
C25 Fe4 C27 68.17(13) . . ?
C25 Fe4 C34 161.05(13) . . ?
C25 Fe4 C38 157.93(14) . . ?
C26 Fe4 C23 68.58(13) . . ?
C26 Fe4 C24 68.53(13) . . ?
C26 Fe4 C25 40.63(13) . . ?
C26 Fe4 C27 40.79(13) . . ?
C26 Fe4 C34 155.27(13) . . ?
C26 Fe4 C35 163.25(13) . . ?
C26 Fe4 C36 126.35(13) . . ?
C26 Fe4 C37 109.02(14) . . ?
C26 Fe4 C38 121.41(14) . . ?
C27 Fe4 C23 40.40(12) . . ?
C27 Fe4 C24 67.96(13) . . ?
C27 Fe4 C34 118.94(12) . . ?
C34 Fe4 C23 104.87(12) . . ?
C35 Fe4 C23 119.72(12) . . ?
C35 Fe4 C24 107.52(13) . . ?
C35 Fe4 C25 125.90(13) . . ?
C35 Fe4 C27 154.43(13) . . ?
C35 Fe4 C34 40.73(12) . . ?
C35 Fe4 C37 68.33(13) . . ?
C35 Fe4 C38 68.21(13) . . ?
C36 Fe4 C23 156.40(13) . . ?
C36 Fe4 C24 122.55(13) . . ?
C36 Fe4 C25 109.71(13) . . ?
C36 Fe4 C27 162.62(13) . . ?
C36 Fe4 C34 68.95(12) . . ?
C36 Fe4 C35 40.94(12) . . ?
C36 Fe4 C37 40.53(13) . . ?
C36 Fe4 C38 68.58(13) . . ?
C37 Fe4 C23 160.29(13) . . ?
C37 Fe4 C24 158.53(13) . . ?
C37 Fe4 C25 123.39(13) . . ?
C37 Fe4 C27 125.06(14) . . ?
C37 Fe4 C34 68.71(12) . . ?
C37 Fe4 C38 40.90(12) . . ?
C38 Fe4 C23 122.34(13) . . ?
C38 Fe4 C24 159.05(13) . . ?
C38 Fe4 C27 106.53(13) . . ?
C38 Fe4 C34 40.60(12) . . ?
N1 P1 C6 107.03(14) . . ?
N1 P1 C9 107.31(14) . . ?
C9 P1 C6 98.93(14) . . ?
Fe3 P2 Fe2 57.72(3) . . ?
N2 P2 Fe2 45.97(9) . . ?
N2 P2 Fe3 102.53(10) . . ?
N2 P2 C17 107.33(14) . . ?
N2 P2 C20 110.52(14) . . ?
C17 P2 Fe2 136.51(10) . . ?
C17 P2 Fe3 119.23(11) . . ?
C20 P2 Fe2 119.25(11) . . ?
C20 P2 Fe3 115.81(11) . . ?
C20 P2 C17 101.27(15) . . ?
N3 P3 C28 106.49(14) . . ?
N3 P3 C31 103.94(14) . . ?
C28 P3 C31 102.13(16) . . ?
Fe2 P4 Fe3 58.40(2) . . ?
N4 P4 Fe2 104.12(9) . . ?
N4 P4 Fe3 46.62(9) . . ?
N4 P4 C39 108.44(14) . . ?
N4 P4 C42 105.80(14) . . ?
C39 P4 Fe2 118.21(11) . . ?
C39 P4 Fe3 120.98(10) . . ?
C39 P4 C42 104.81(14) . . ?
C42 P4 Fe2 114.74(11) . . ?
C42 P4 Fe3 131.23(11) . . ?
P1 N1 Fe2 122.26(14) . . ?
C0AA N1 Fe2 116.15(19) . . ?
C0AA N1 P1 121.5(2) . . ?
P2 N2 Fe2 97.08(12) . . ?
C12 N2 Fe2 126.5(2) . . ?
C12 N2 P2 131.3(2) . . ?
P3 N3 Fe3 120.81(14) . . ?
C23 N3 Fe3 117.99(18) . . ?
C23 N3 P3 119.61(19) . . ?
P4 N4 Fe3 95.52(12) . . ?
C34 N4 Fe3 126.52(19) . . ?
C34 N4 P4 132.9(2) . . ?
N1 C0AA Fe1 129.5(2) . . ?
N1 C0AA C3AA 125.5(3) . . ?
N1 C0AA C5 128.3(3) . . ?
C3AA C0AA Fe1 67.72(17) . . ?
C3AA C0AA C5 106.2(3) . . ?
C5 C0AA Fe1 67.30(17) . . ?
C3AA C3 Fe1 70.14(18) . . ?
C4 C3 Fe1 69.71(18) . . ?
C4 C3 C3AA 108.1(3) . . ?
C0AA C3AA Fe1 72.04(17) . . ?
C3 C3AA Fe1 69.13(18) . . ?
C3 C3AA C0AA 108.8(3) . . ?
C3 C4 Fe1 69.66(18) . . ?
C3 C4 C5 107.7(3) . . ?
C5 C4 Fe1 69.70(18) . . ?
C0AA C5 Fe1 72.35(17) . . ?
C4 C5 Fe1 69.47(18) . . ?
C4 C5 C0AA 109.1(3) . . ?
C7 C6 P1 108.4(2) . . ?
C7 C6 C8 110.5(3) . . ?
C8 C6 P1 119.4(2) . . ?
C10 C9 P1 110.0(2) . . ?
C11 C9 P1 109.7(2) . . ?
C11 C9 C10 109.9(3) . . ?
N2 C12 Fe1 122.8(2) . . ?
N2 C12 C13 123.6(3) . . ?
N2 C12 C16 129.9(3) . . ?
C13 C12 Fe1 68.71(17) . . ?
C13 C12 C16 106.3(3) . . ?
C16 C12 Fe1 68.57(17) . . ?
C12 C13 Fe1 70.68(17) . . ?
C14 C13 Fe1 69.64(18) . . ?
C14 C13 C12 109.2(3) . . ?
C13 C14 Fe1 69.94(18) . . ?
C13 C14 C15 108.2(3) . . ?
C15 C14 Fe1 69.85(18) . . ?
C14 C15 Fe1 69.59(18) . . ?
C14 C15 C16 107.6(3) . . ?
C16 C15 Fe1 69.49(17) . . ?
C12 C16 Fe1 70.71(17) . . ?
C15 C16 Fe1 69.62(17) . . ?
C15 C16 C12 108.7(3) . . ?
C18 C17 P2 109.8(2) . . ?
C18 C17 C19 110.2(3) . . ?
C19 C17 P2 113.6(2) . . ?
C21 C20 P2 109.7(2) . . ?
C21 C20 C22 110.8(3) . . ?
C22 C20 P2 110.6(2) . . ?
N3 C23 Fe4 128.6(2) . . ?
N3 C23 C24 128.3(3) . . ?
N3 C23 C27 125.7(3) . . ?
C24 C23 Fe4 68.15(17) . . ?
C27 C23 Fe4 67.67(17) . . ?
C27 C23 C24 106.0(3) . . ?
C23 C24 Fe4 71.39(17) . . ?
C25 C24 Fe4 68.97(18) . . ?
C25 C24 C23 108.6(3) . . ?
C24 C25 Fe4 70.22(17) . . ?
C26 C25 Fe4 69.43(18) . . ?
C26 C25 C24 108.2(3) . . ?
C25 C26 Fe4 69.94(18) . . ?
C25 C26 C27 107.7(3) . . ?
C27 C26 Fe4 69.99(18) . . ?
C23 C27 Fe4 71.93(17) . . ?
C26 C27 Fe4 69.23(18) . . ?
C26 C27 C23 109.5(3) . . ?
C29 C28 P3 109.6(3) . . ?
C30 C28 P3 108.3(2) . . ?
C30 C28 C29 109.8(3) . . ?
C32 C31 P3 110.4(2) . . ?
C32 C31 C33 111.4(3) . . ?
C33 C31 P3 118.8(2) . . ?
N4 C34 Fe4 122.55(19) . . ?
N4 C34 C35 130.2(3) . . ?
N4 C34 C38 123.5(3) . . ?
C35 C34 Fe4 67.92(17) . . ?
C38 C34 Fe4 68.13(17) . . ?
C38 C34 C35 105.9(3) . . ?
C34 C35 Fe4 71.35(17) . . ?
C36 C35 Fe4 69.34(18) . . ?
C36 C35 C34 109.2(3) . . ?
C35 C36 Fe4 69.72(17) . . ?
C37 C36 Fe4 69.95(18) . . ?
C37 C36 C35 107.8(3) . . ?
C36 C37 Fe4 69.52(18) . . ?
C36 C37 C38 108.1(3) . . ?
C38 C37 Fe4 69.68(17) . . ?
C34 C38 Fe4 71.26(17) . . ?
C37 C38 Fe4 69.41(18) . . ?
C37 C38 C34 109.0(3) . . ?
C40 C39 P4 108.4(2) . . ?
C40 C39 C41 110.6(3) . . ?
C41 C39 P4 113.8(2) . . ?
C43 C42 P4 114.1(2) . . ?
C44 C42 P4 113.2(2) . . ?
C44 C42 C43 113.0(3) . . ?
O1 K1 O2 80.70(10) . . ?
O1 K1 O3 88.73(9) . . ?
O1 K1 O4 77.69(10) . . ?
O1 K1 O5 97.53(10) . . ?
O1 K1 O6 160.46(10) . . ?
O1 K1 C45A 19.7(3) . . ?
O2 K1 O4 158.29(10) . . ?
O2 K1 C45A 67.2(3) . . ?
O3 K1 O2 88.76(9) . . ?
O3 K1 O4 92.75(9) . . ?
O3 K1 O5 173.49(10) . . ?
O3 K1 O6 83.89(9) . . ?
O3 K1 C45A 74.8(2) . . ?
O4 K1 C45A 92.4(3) . . ?
O5 K1 O2 93.97(10) . . ?
O5 K1 O4 86.89(9) . . ?
O5 K1 C45A 111.7(3) . . ?
O6 K1 O2 81.07(9) . . ?
O6 K1 O4 120.62(9) . . ?
O6 K1 O5 90.69(10) . . ?
O6 K1 C45A 141.6(3) . . ?
C45 O1 K1 124.4(4) . . ?
C48 O1 K1 130.6(4) . . ?
C48 O1 C45 102.7(6) . . ?
C48A O1 K1 120.6(6) . . ?
C45A O1 K1 117.0(7) . . ?
C45A O1 C48A 113.9(9) . . ?
C49 O2 K1 138.3(3) . . ?
C49 O2 C52 108.9(3) . . ?
C52 O2 K1 112.4(2) . . ?
C53 O3 K1 125.3(2) . . ?
C53 O3 C56 109.2(3) . . ?
C56 O3 K1 121.6(2) . . ?
C57 O4 K1 118.4(3) . . ?
C60 O4 K1 134.2(3) . . ?
C60 O4 C57 105.5(4) . . ?
C61 O5 K1 135.9(2) . . ?
C64 O5 K1 115.7(3) . . ?
C64 O5 C61 108.3(3) . . ?
C65 O6 K1 118.5(2) . . ?
C68 O6 K1 121.9(3) . . ?
C68 O6 C65 108.2(3) . . ?
C46 C45 O1 106.6(7) . . ?
C47 C46 C45 105.1(7) . . ?
C46 C47 C48 103.9(7) . . ?
C46A C47 C48A 104.4(9) . . ?
O1 C48 C47 100.0(6) . . ?
O2 C49 C50 104.8(4) . . ?
C51 C50 C49 103.5(4) . . ?
C50 C51 C52 102.4(4) . . ?
O2 C52 C51 105.7(4) . . ?
O3 C53 C54 106.1(3) . . ?
C55 C54 C53 101.3(3) . . ?
C56 C55 C54 101.7(3) . . ?
O3 C56 C55 105.9(3) . . ?
O4 C57 C58 105.6(5) . . ?
C59 C58 C57 104.1(5) . . ?
C58 C59 C60 104.6(5) . . ?
O4 C60 C59 105.1(4) . . ?
O5 C61 C62 107.2(3) . . ?
C63 C62 C61 103.4(4) . . ?
C64 C63 C62 102.8(4) . . ?
O5 C64 C63 105.7(4) . . ?
O6 C65 C66 106.4(3) . . ?
C67 C66 C65 101.0(3) . . ?
C68 C67 C66 103.4(4) . . ?
O6 C68 C67 106.8(3) . . ?
O1 C48A C47 101.6(10) . . ?
O1 C45A K1 43.3(5) . . ?
O1 C45A C46A 101.8(11) . . ?
C46A C45A K1 143.7(10) . . ?
C47 C46A C45A 105.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
