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

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

data_mf987
_database_code_depnum_ccdc_archive 'CCDC 1476069'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H93.15 Fe2 N6 P2'
_chemical_formula_sum            'C64 H93.15 Fe2 N6 P2'
_chemical_formula_weight         1120.23
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   21.642(5)
_cell_length_b                   20.337(5)
_cell_length_c                   16.105(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.831(5)
_cell_angle_gamma                90
_cell_volume                     7004(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7015
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2405
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25483
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.382
_diffrn_ambient_temperature      90
_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 0.996
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ 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                4672
_reflns_number_total             6423
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+17.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C4A)
3. Others
 Sof(H5B)=Sof(C4A)=1-FVAR(1)
 Sof(H5A)=Sof(H3B)=Sof(C4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C8(H8), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C13(H13), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C23(H23A,H23B,
 H23C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C17(H17A,
 H17B,H17C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.10531(2) 0.14904(3) 0.72903(3) 0.01339(17) Uani 1 1 d . . . . .
P1 P 0.22842(4) 0.07304(5) 0.76001(6) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.22863(16) 0.21099(18) 0.7432(2) 0.0136(8) Uani 1 1 d . . . . .
N2 N 0.15628(13) 0.07111(15) 0.71539(19) 0.0144(7) Uani 1 1 d . . . . .
N1 N 0.16648(14) 0.22113(15) 0.7355(2) 0.0162(7) Uani 1 1 d . . . . .
N3 N 0.02619(14) 0.15132(16) 0.7437(2) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.26053(16) 0.15199(18) 0.7511(2) 0.0152(8) Uani 1 1 d . . . . .
C6 C 0.14107(16) 0.28627(18) 0.7238(3) 0.0173(8) Uani 1 1 d . . . . .
C24 C 0.12633(16) 0.02359(18) 0.6558(3) 0.0167(8) Uani 1 1 d . . . . .
C18 C 0.27902(17) 0.01159(19) 0.7217(3) 0.0197(9) Uani 1 1 d . . . . .
H18 H 0.3210 0.0161 0.7570 0.024 Uiso 1 1 calc R . . . .
C31 C 0.09432(17) -0.03037(19) 0.6843(3) 0.0188(9) Uani 1 1 d . . . . .
C28 C 0.06230(17) -0.0661(2) 0.5398(3) 0.0219(9) Uani 1 1 d . . . . .
C27 C 0.09253(17) -0.0113(2) 0.5134(2) 0.0200(9) Uani 1 1 d . . . . .
H27 H 0.0917 -0.0045 0.4549 0.024 Uiso 1 1 calc R . . . .
C21 C 0.23346(17) 0.0546(2) 0.8729(2) 0.0194(9) Uani 1 1 d . . . . .
H21 H 0.2114 0.0119 0.8779 0.023 Uiso 1 1 calc R . . . .
C20 C 0.25702(19) -0.05850(19) 0.7342(3) 0.0258(10) Uani 1 1 d . . . . .
H20A H 0.2492 -0.0639 0.7922 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.2894 -0.0896 0.7233 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.2184 -0.0670 0.6953 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.12381(17) 0.03361(19) 0.5695(2) 0.0185(8) Uani 1 1 d . . . . .
C30 C 0.06409(18) -0.0739(2) 0.6249(3) 0.0214(9) Uani 1 1 d . . . . .
H30 H 0.0436 -0.1109 0.6441 0.026 Uiso 1 1 calc R . . . .
C5 C 0.27528(18) 0.2672(2) 0.7463(3) 0.0257(10) Uani 1 1 d . . . . .
H5A H 0.268(4) 0.290(4) 0.697(5) 0.031 Uiso 0.575(16) 1 d R . P A 1
H5B H 0.274(5) 0.297(6) 0.789(7) 0.031 Uiso 0.425(16) 1 d R . P A 2
C13 C 0.10888(18) 0.3799(2) 0.6359(3) 0.0241(9) Uani 1 1 d . . . . .
H13 H 0.1067 0.4022 0.5837 0.029 Uiso 1 1 calc R . . . .
C19 C 0.2887(2) 0.0228(2) 0.6312(3) 0.0289(10) Uani 1 1 d . . . . .
H19A H 0.2501 0.0119 0.5933 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.3228 -0.0052 0.6183 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.2993 0.0691 0.6236 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.0913(2) -0.0394(2) 0.7755(3) 0.0286(10) Uani 1 1 d . . . . .
H32A H 0.1316 -0.0560 0.8040 0.043 Uiso 1 1 calc GR . . . .
H32B H 0.0583 -0.0711 0.7823 0.043 Uiso 1 1 calc GR . . . .
H32C H 0.0821 0.0028 0.8002 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.08581(18) 0.3773(2) 0.7756(3) 0.0264(10) Uani 1 1 d . . . . .
H11 H 0.0679 0.3977 0.8194 0.032 Uiso 1 1 calc R . . . .
C23 C 0.20009(19) 0.1067(2) 0.9167(3) 0.0242(9) Uani 1 1 d . . . . .
H23A H 0.2184 0.1499 0.9087 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.2047 0.0968 0.9769 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.1556 0.1071 0.8929 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.13780(17) 0.3181(2) 0.6456(3) 0.0212(9) Uani 1 1 d . . . . .
C7 C 0.11403(16) 0.31512(19) 0.7894(3) 0.0201(9) Uani 1 1 d . . . . .
C29 C 0.0295(2) -0.1146(2) 0.4772(3) 0.0343(11) Uani 1 1 d . . . . .
H29A H 0.0049 -0.0907 0.4306 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.0017 -0.1423 0.5048 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.0605 -0.1422 0.4556 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.08372(19) 0.4089(2) 0.6998(3) 0.0296(11) Uani 1 1 d . . . . .
H12 H 0.0647 0.4510 0.6917 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1159(2) 0.2808(2) 0.8732(3) 0.0285(10) Uani 1 1 d . . . . .
H8 H 0.1154 0.2324 0.8621 0.034 Uiso 1 1 calc R . . . .
C26 C 0.1513(2) 0.0944(2) 0.5355(3) 0.0252(9) Uani 1 1 d . . . . .
H26A H 0.1197 0.1293 0.5276 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.1647 0.0842 0.4815 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.1875 0.1093 0.5754 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.1603(2) 0.2859(2) 0.5705(3) 0.0255(10) Uani 1 1 d . . . . .
H15 H 0.1837 0.2450 0.5904 0.031 Uiso 1 1 calc R . . . .
C22 C 0.30099(19) 0.0462(2) 0.9168(3) 0.0304(10) Uani 1 1 d . . . . .
H22A H 0.3201 0.0087 0.8923 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.3012 0.0385 0.9769 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.3248 0.0862 0.9092 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.33110(19) 0.1634(2) 0.7613(4) 0.0312(11) Uani 1 1 d . . . . .
H3B H 0.355(4) 0.137(4) 0.737(5) 0.037 Uiso 0.575(16) 1 d R . P A 1
C17 C 0.1039(2) 0.2661(2) 0.5063(3) 0.0373(12) Uani 1 1 d . . . . .
H17A H 0.0765 0.2373 0.5331 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.1183 0.2426 0.4596 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.0808 0.3055 0.4849 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.0591(3) 0.2962(3) 0.9153(4) 0.0582(17) Uani 1 1 d . . . . .
H10A H 0.0622 0.3414 0.9365 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.0578 0.2657 0.9622 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.0210 0.2913 0.8743 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.2043(3) 0.3304(2) 0.5298(3) 0.0416(13) Uani 1 1 d . . . . .
H16A H 0.1827 0.3715 0.5116 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.2168 0.3080 0.4811 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.2415 0.3402 0.5707 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.1770(3) 0.2962(3) 0.9312(3) 0.0548(16) Uani 1 1 d . . . . .
H9A H 0.2125 0.2853 0.9027 0.082 Uiso 1 1 calc GR . . . .
H9B H 0.1793 0.2702 0.9828 0.082 Uiso 1 1 calc GR . . . .
H9C H 0.1783 0.3431 0.9454 0.082 Uiso 1 1 calc GR . . . .
C4 C 0.3364(5) 0.2348(6) 0.7382(9) 0.023(2) Uani 0.575(16) 1 d . . P A 1
H4A H 0.3710 0.2560 0.7763 0.028 Uiso 1 1 calc R . . . .
H4B H 0.3452 0.2388 0.6798 0.028 Uiso 1 1 calc R . . . .
C4A C 0.3376(8) 0.2341(9) 0.7775(11) 0.023(2) Uani 0.425(16) 1 d . . P A 2
H3A H 0.347(3) 0.162(3) 0.818(4) 0.07(2) 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 N2 1.963(3) . ?
Fe1 N1 1.967(3) . ?
Fe1 N3 1.764(3) . ?
P1 N2 1.616(3) . ?
P1 C2 1.764(4) . ?
P1 C18 1.830(4) . ?
P1 C21 1.842(4) . ?
C1 N1 1.348(4) . ?
C1 C2 1.380(5) . ?
C1 C5 1.522(5) . ?
N2 C24 1.444(5) . ?
N1 C6 1.436(5) . ?
N3 N3 1.183(6) 2_556 ?
C2 C3 1.529(5) . ?
C6 C14 1.408(6) . ?
C6 C7 1.412(6) . ?
C24 C31 1.412(5) . ?
C24 C25 1.397(6) . ?
C18 H18 1.0000 . ?
C18 C20 1.526(6) . ?
C18 C19 1.521(6) . ?
C31 C30 1.391(5) . ?
C31 C32 1.492(6) . ?
C28 C27 1.391(6) . ?
C28 C30 1.374(6) . ?
C28 C29 1.507(6) . ?
C27 H27 0.9500 . ?
C27 C25 1.387(5) . ?
C21 H21 1.0000 . ?
C21 C23 1.516(6) . ?
C21 C22 1.532(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 C26 1.512(6) . ?
C30 H30 0.9500 . ?
C5 H5A 0.91(9) . ?
C5 H5B 0.92(12) . ?
C5 C4 1.502(12) . ?
C5 C4A 1.522(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(6) . ?
C13 C12 1.369(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C7 1.406(6) . ?
C11 C12 1.375(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 C15 1.520(6) . ?
C7 C8 1.515(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12 0.9500 . ?
C8 H8 1.0000 . ?
C8 C10 1.523(6) . ?
C8 C9 1.531(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.527(6) . ?
C15 C16 1.533(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3B 0.88(9) . ?
C3 C4 1.507(12) . ?
C3 C4A 1.463(19) . ?
C3 H3A 0.92(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 102.86(13) . . ?
N3 Fe1 N2 127.58(14) . . ?
N3 Fe1 N1 129.21(14) . . ?
N2 P1 C2 110.59(17) . . ?
N2 P1 C18 114.88(17) . . ?
N2 P1 C21 109.92(17) . . ?
C2 P1 C18 109.29(17) . . ?
C2 P1 C21 107.53(18) . . ?
C18 P1 C21 104.24(18) . . ?
N1 C1 C2 128.3(3) . . ?
N1 C1 C5 122.4(3) . . ?
C2 C1 C5 109.3(3) . . ?
P1 N2 Fe1 116.87(17) . . ?
C24 N2 Fe1 114.3(2) . . ?
C24 N2 P1 128.1(2) . . ?
C1 N1 Fe1 123.0(3) . . ?
C1 N1 C6 120.7(3) . . ?
C6 N1 Fe1 116.1(2) . . ?
N3 N3 Fe1 177.3(4) 2_556 . ?
C1 C2 P1 126.9(3) . . ?
C1 C2 C3 110.8(3) . . ?
C3 C2 P1 122.0(3) . . ?
C14 C6 N1 120.5(4) . . ?
C14 C6 C7 120.5(3) . . ?
C7 C6 N1 118.7(3) . . ?
C31 C24 N2 119.8(3) . . ?
C25 C24 N2 120.6(3) . . ?
C25 C24 C31 119.4(4) . . ?
P1 C18 H18 106.6 . . ?
C20 C18 P1 112.2(3) . . ?
C20 C18 H18 106.6 . . ?
C19 C18 P1 113.4(3) . . ?
C19 C18 H18 106.6 . . ?
C19 C18 C20 111.0(4) . . ?
C24 C31 C32 120.9(4) . . ?
C30 C31 C24 118.3(4) . . ?
C30 C31 C32 120.8(4) . . ?
C27 C28 C29 121.0(4) . . ?
C30 C28 C27 117.0(4) . . ?
C30 C28 C29 122.0(4) . . ?
C28 C27 H27 118.8 . . ?
C25 C27 C28 122.3(4) . . ?
C25 C27 H27 118.8 . . ?
P1 C21 H21 107.5 . . ?
C23 C21 P1 110.9(3) . . ?
C23 C21 H21 107.5 . . ?
C23 C21 C22 110.6(3) . . ?
C22 C21 P1 112.7(3) . . ?
C22 C21 H21 107.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 C26 121.5(4) . . ?
C27 C25 C24 119.5(4) . . ?
C27 C25 C26 118.9(4) . . ?
C31 C30 H30 118.3 . . ?
C28 C30 C31 123.5(4) . . ?
C28 C30 H30 118.3 . . ?
C1 C5 H5A 109(5) . . ?
C1 C5 H5B 114(7) . . ?
C1 C5 C4A 103.1(7) . . ?
C4 C5 C1 104.8(5) . . ?
C4 C5 H5A 101(5) . . ?
C4A C5 H5B 100(7) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C7 121.0(4) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C14 C15 122.3(3) . . ?
C13 C14 C6 118.2(4) . . ?
C13 C14 C15 119.4(4) . . ?
C6 C7 C8 121.2(3) . . ?
C11 C7 C6 118.4(4) . . ?
C11 C7 C8 120.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C7 C8 H8 107.2 . . ?
C7 C8 C10 112.9(4) . . ?
C7 C8 C9 110.6(4) . . ?
C10 C8 H8 107.2 . . ?
C10 C8 C9 111.5(4) . . ?
C9 C8 H8 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C15 H15 108.1 . . ?
C14 C15 C17 109.4(4) . . ?
C14 C15 C16 112.4(4) . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 110.5(4) . . ?
C16 C15 H15 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3B 120(6) . . ?
C2 C3 H3A 109(4) . . ?
H3B C3 H3A 105(7) . . ?
C4 C3 C2 103.5(5) . . ?
C4 C3 H3B 114(6) . . ?
C4 C3 H3A 104(4) . . ?
C4A C3 C2 103.6(7) . . ?
C4A C3 H3A 81(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 C3 107.4(7) . . ?
C5 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C3 C4A C5 108.7(11) . . ?

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 N2 C24 C31 -95.4(3) . . . . ?
Fe1 N2 C24 C25 78.8(4) . . . . ?
Fe1 N1 C6 C14 -99.8(4) . . . . ?
Fe1 N1 C6 C7 74.2(4) . . . . ?
P1 N2 C24 C31 94.8(4) . . . . ?
P1 N2 C24 C25 -91.1(4) . . . . ?
P1 C2 C3 C4 173.2(6) . . . . ?
P1 C2 C3 C4A -161.7(7) . . . . ?
C1 N1 C6 C14 74.8(5) . . . . ?
C1 N1 C6 C7 -111.2(4) . . . . ?
C1 C2 C3 C4 -12.8(7) . . . . ?
C1 C2 C3 C4A 12.3(9) . . . . ?
C1 C5 C4 C3 -19.7(10) . . . . ?
C1 C5 C4A C3 20.8(11) . . . . ?
N2 P1 C2 C1 27.0(4) . . . . ?
N2 P1 C2 C3 -160.1(4) . . . . ?
N2 P1 C18 C20 -59.8(3) . . . . ?
N2 P1 C18 C19 67.1(3) . . . . ?
N2 P1 C21 C23 -63.3(3) . . . . ?
N2 P1 C21 C22 172.1(3) . . . . ?
N2 C24 C31 C30 177.7(3) . . . . ?
N2 C24 C31 C32 -0.5(5) . . . . ?
N2 C24 C25 C27 -177.3(3) . . . . ?
N2 C24 C25 C26 -0.8(5) . . . . ?
N1 C1 C2 P1 -4.4(6) . . . . ?
N1 C1 C2 C3 -178.0(4) . . . . ?
N1 C1 C5 C4 -169.4(6) . . . . ?
N1 C1 C5 C4A 165.9(8) . . . . ?
N1 C6 C14 C13 175.9(3) . . . . ?
N1 C6 C14 C15 0.3(5) . . . . ?
N1 C6 C7 C11 -176.2(3) . . . . ?
N1 C6 C7 C8 4.6(5) . . . . ?
C2 P1 N2 Fe1 -38.9(2) . . . . ?
C2 P1 N2 C24 130.7(3) . . . . ?
C2 P1 C18 C20 175.3(3) . . . . ?
C2 P1 C18 C19 -57.9(3) . . . . ?
C2 P1 C21 C23 57.1(3) . . . . ?
C2 P1 C21 C22 -67.5(3) . . . . ?
C2 C1 N1 Fe1 -2.7(6) . . . . ?
C2 C1 N1 C6 -177.0(4) . . . . ?
C2 C1 C5 C4 11.8(7) . . . . ?
C2 C1 C5 C4A -12.9(8) . . . . ?
C2 C3 C4 C5 19.8(10) . . . . ?
C2 C3 C4A C5 -20.3(11) . . . . ?
C6 C14 C15 C17 106.9(4) . . . . ?
C6 C14 C15 C16 -129.9(4) . . . . ?
C6 C7 C8 C10 -148.5(4) . . . . ?
C6 C7 C8 C9 85.8(5) . . . . ?
C24 C31 C30 C28 -1.9(6) . . . . ?
C18 P1 N2 Fe1 -163.21(18) . . . . ?
C18 P1 N2 C24 6.4(4) . . . . ?
C18 P1 C2 C1 154.4(3) . . . . ?
C18 P1 C2 C3 -32.6(4) . . . . ?
C18 P1 C21 C23 173.1(3) . . . . ?
C18 P1 C21 C22 48.5(3) . . . . ?
C31 C24 C25 C27 -3.2(5) . . . . ?
C31 C24 C25 C26 173.4(3) . . . . ?
C28 C27 C25 C24 1.1(6) . . . . ?
C28 C27 C25 C26 -175.5(4) . . . . ?
C27 C28 C30 C31 -0.2(6) . . . . ?
C21 P1 N2 Fe1 79.6(2) . . . . ?
C21 P1 N2 C24 -110.7(3) . . . . ?
C21 P1 C2 C1 -93.0(4) . . . . ?
C21 P1 C2 C3 79.9(4) . . . . ?
C21 P1 C18 C20 60.6(3) . . . . ?
C21 P1 C18 C19 -172.6(3) . . . . ?
C25 C24 C31 C30 3.5(5) . . . . ?
C25 C24 C31 C32 -174.7(4) . . . . ?
C30 C28 C27 C25 0.6(6) . . . . ?
C5 C1 N1 Fe1 178.7(3) . . . . ?
C5 C1 N1 C6 4.5(6) . . . . ?
C5 C1 C2 P1 174.3(3) . . . . ?
C5 C1 C2 C3 0.8(5) . . . . ?
C13 C14 C15 C17 -68.7(5) . . . . ?
C13 C14 C15 C16 54.5(5) . . . . ?
C32 C31 C30 C28 176.3(4) . . . . ?
C11 C7 C8 C10 32.3(6) . . . . ?
C11 C7 C8 C9 -93.4(5) . . . . ?
C14 C6 C7 C11 -2.2(5) . . . . ?
C14 C6 C7 C8 178.6(3) . . . . ?
C14 C13 C12 C11 -0.6(6) . . . . ?
C7 C6 C14 C13 2.0(5) . . . . ?
C7 C6 C14 C15 -173.6(3) . . . . ?
C7 C11 C12 C13 0.5(6) . . . . ?
C29 C28 C27 C25 -179.1(4) . . . . ?
C29 C28 C30 C31 179.5(4) . . . . ?
C12 C13 C14 C6 -0.6(6) . . . . ?
C12 C13 C14 C15 175.1(4) . . . . ?
C12 C11 C7 C6 0.9(6) . . . . ?
C12 C11 C7 C8 -179.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.143 699.1 92.0 ?
2 0.500 0.000 -0.786 699.1 92.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method n-pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1098
_database_code_depnum_ccdc_archive 'CCDC 1476070'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 Br2 Fe2 N4 P2'
_chemical_formula_sum            'C64 H96 Br2 Fe2 N4 P2'
_chemical_formula_weight         1254.90
_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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.999(3)
_cell_length_b                   13.544(5)
_cell_length_c                   13.905(5)
_cell_angle_alpha                62.101(6)
_cell_angle_beta                 72.296(7)
_cell_angle_gamma                85.151(7)
_cell_volume                     1581.7(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8392.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24642
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_temperature      90.0
_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 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                5112
_reflns_number_total             7107
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.055
_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)+(0.0441P)²+12.7884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15), C21(H21), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C30(H30), C27(H27)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C)
;
_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 0.11842(8) 0.90399(6) 0.46877(7) 0.01308(19) Uani 1 1 d . . . . .
Br1 Br -0.14066(6) 0.93606(5) 0.49056(5) 0.01758(16) Uani 1 1 d . . . . .
P1 P 0.28589(15) 0.69463(12) 0.55946(14) 0.0173(3) Uani 1 1 d . . . . .
N1 N 0.2332(5) 0.9061(4) 0.3234(4) 0.0185(10) Uani 1 1 d . . . . .
N2 N 0.1384(5) 0.7508(4) 0.5876(4) 0.0160(10) Uani 1 1 d . . . . .
C6 C 0.2207(6) 0.9909(5) 0.2148(5) 0.0199(12) Uani 1 1 d . . . . .
C7 C 0.3137(7) 1.0891(6) 0.1492(5) 0.0275(14) Uani 1 1 d . . . . .
C11 C 0.2967(8) 1.1688(6) 0.0453(6) 0.0350(17) Uani 1 1 d . . . . .
H11 H 0.3587 1.2344 0.0005 0.042 Uiso 1 1 calc R . . . .
C12 C 0.1934(8) 1.1552(6) 0.0057(6) 0.0349(17) Uani 1 1 d . . . . .
H12 H 0.1852 1.2104 -0.0661 0.042 Uiso 1 1 calc R . . . .
C13 C 0.1014(7) 1.0610(5) 0.0704(5) 0.0296(15) Uani 1 1 d . . . . .
H13 H 0.0287 1.0527 0.0432 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1131(7) 0.9773(5) 0.1753(5) 0.0257(14) Uani 1 1 d . . . . .
C8 C 0.4308(7) 1.1084(6) 0.1887(6) 0.0332(16) Uani 1 1 d . . . . .
H8 H 0.4285 1.0423 0.2634 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5782(8) 1.1208(8) 0.1009(8) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.5896 1.0557 0.0867 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.6521 1.1252 0.1318 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.5851 1.1891 0.0293 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.4087(8) 1.2125(6) 0.2055(6) 0.0381(18) Uani 1 1 d . . . . .
H10A H 0.4208 1.2790 0.1314 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.4776 1.2185 0.2401 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.3134 1.2071 0.2557 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.0092(7) 0.8727(5) 0.2439(6) 0.0269(14) Uani 1 1 d . . . . .
H15 H 0.0101 0.8376 0.3250 0.032 Uiso 1 1 calc R . . . .
C17 C -0.1422(7) 0.8988(6) 0.2430(6) 0.0327(16) Uani 1 1 d . . . . .
H17A H -0.1495 0.9206 0.1671 0.049 Uiso 1 1 calc GR . . . .
H17B H -0.1688 0.9603 0.2620 0.049 Uiso 1 1 calc GR . . . .
H17C H -0.2053 0.8322 0.2995 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.0612(8) 0.7869(6) 0.1987(7) 0.0387(18) Uani 1 1 d . . . . .
H16A H -0.0104 0.7246 0.2356 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.1490 0.7584 0.2158 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.0777 0.8235 0.1159 0.058 Uiso 1 1 calc GR . . . .
C1 C 0.3214(6) 0.8246(5) 0.3232(5) 0.0218(13) Uani 1 1 d . . . . .
C5 C 0.4124(7) 0.8257(6) 0.2114(6) 0.0351(17) Uani 1 1 d . . . . .
H5A H 0.3586 0.8482 0.1560 0.042 Uiso 1 1 calc R . . . .
H5B H 0.4975 0.8773 0.1763 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4509(9) 0.7045(7) 0.2499(7) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.5417 0.6996 0.1984 0.053 Uiso 1 1 calc R . . . .
H4B H 0.3770 0.6582 0.2528 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4618(8) 0.6678(7) 0.3701(7) 0.0400(18) Uani 1 1 d . . . . .
H3A H 0.4405 0.5862 0.4191 0.048 Uiso 1 1 calc R . . . .
H3B H 0.5565 0.6884 0.3666 0.048 Uiso 1 1 calc R . . . .
C2 C 0.3503(6) 0.7336(5) 0.4126(5) 0.0209(13) Uani 1 1 d . . . . .
C21 C 0.2809(7) 0.5407(5) 0.6375(7) 0.0316(17) Uani 1 1 d . . . . .
H21 H 0.3807 0.5221 0.6146 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1985(8) 0.4806(6) 0.5999(9) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.2381 0.4087 0.6109 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.2058 0.5273 0.5191 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.0994 0.4675 0.6458 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.2399(9) 0.4918(6) 0.7668(7) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.1408 0.5036 0.7960 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.2990 0.5291 0.7866 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.2535 0.4114 0.8007 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.4187(6) 0.7394(5) 0.6003(6) 0.0245(14) Uani 1 1 d . . . . .
H18 H 0.3780 0.7209 0.6824 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4470(7) 0.8671(5) 0.5307(8) 0.0394(19) Uani 1 1 d . . . . .
H19A H 0.4991 0.8935 0.5645 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.3573 0.9024 0.5310 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.5027 0.8867 0.4519 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.5587(7) 0.6823(6) 0.5875(7) 0.0344(17) Uani 1 1 d . . . . .
H20A H 0.6030 0.7013 0.5072 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.5402 0.6010 0.6333 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.6218 0.7085 0.6141 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.0206(6) 0.6845(5) 0.6844(5) 0.0166(12) Uani 1 1 d . . . . .
C31 C -0.0757(6) 0.6248(5) 0.6698(5) 0.0213(13) Uani 1 1 d . . . . .
C30 C -0.1819(7) 0.5522(5) 0.7672(6) 0.0329(17) Uani 1 1 d . . . . .
H30 H -0.2442 0.5093 0.7593 0.039 Uiso 1 1 calc R . . . .
C28 C -0.1983(7) 0.5415(6) 0.8747(6) 0.0386(19) Uani 1 1 d . . . . .
C27 C -0.1086(7) 0.6082(6) 0.8829(6) 0.0347(17) Uani 1 1 d . . . . .
H27 H -0.1209 0.6040 0.9553 0.042 Uiso 1 1 calc R . . . .
C25 C -0.0015(7) 0.6808(5) 0.7899(5) 0.0260(14) Uani 1 1 d . . . . .
C32 C -0.0691(6) 0.6379(5) 0.5561(6) 0.0269(15) Uani 1 1 d . . . . .
H32A H -0.1228 0.7012 0.5197 0.040 Uiso 1 1 calc GR . . . .
H32B H -0.1092 0.5693 0.5654 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.0292 0.6520 0.5081 0.040 Uiso 1 1 calc GR . . . .
C29 C -0.3087(9) 0.4583(8) 0.9774(8) 0.066(3) Uani 1 1 d . . . . .
H29A H -0.3920 0.4548 0.9557 0.099 Uiso 1 1 calc GR . . . .
H29B H -0.3346 0.4818 1.0371 0.099 Uiso 1 1 calc GR . . . .
H29C H -0.2711 0.3842 1.0061 0.099 Uiso 1 1 calc GR . . . .
C26 C 0.0882(7) 0.7534(6) 0.8044(5) 0.0304(15) Uani 1 1 d . . . . .
H26A H 0.1764 0.7184 0.8137 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.0377 0.7621 0.8722 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.1090 0.8272 0.7370 0.046 Uiso 1 1 calc GR . . . .


_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 Br1 2.5234(12) 2_576 ?
Fe1 Br1 2.5390(13) . ?
Fe1 N1 1.986(5) . ?
Fe1 N2 1.999(5) . ?
Br1 Fe1 2.5233(12) 2_576 ?
P1 N2 1.627(5) . ?
P1 C2 1.764(6) . ?
P1 C21 1.842(6) . ?
P1 C18 1.836(6) . ?
N1 C6 1.443(7) . ?
N1 C1 1.353(8) . ?
N2 C24 1.445(7) . ?
C6 C7 1.423(8) . ?
C6 C14 1.407(9) . ?
C7 C11 1.393(9) . ?
C7 C8 1.522(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(9) . ?
C14 C15 1.542(8) . ?
C8 H8 1.0000 . ?
C8 C9 1.564(10) . ?
C8 C10 1.521(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.528(9) . ?
C15 C16 1.549(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1 C5 1.538(9) . ?
C1 C2 1.369(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.525(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.541(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(9) . ?
C21 H21 1.0000 . ?
C21 C22 1.546(11) . ?
C21 C23 1.524(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.535(9) . ?
C18 C20 1.544(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 C31 1.423(8) . ?
C24 C25 1.392(9) . ?
C31 C30 1.409(8) . ?
C31 C32 1.487(9) . ?
C30 H30 0.9500 . ?
C30 C28 1.390(11) . ?
C28 C27 1.390(11) . ?
C28 C29 1.507(10) . ?
C27 H27 0.9500 . ?
C27 C25 1.390(9) . ?
C25 C26 1.503(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
Br1 Fe1 Br1 89.40(3) 2_576 . ?
N1 Fe1 Br1 121.22(15) . 2_576 ?
N1 Fe1 Br1 116.43(14) . . ?
N1 Fe1 N2 103.6(2) . . ?
N2 Fe1 Br1 116.41(15) . 2_576 ?
N2 Fe1 Br1 109.54(13) . . ?
Fe1 Br1 Fe1 90.60(3) 2_576 . ?
N2 P1 C2 110.6(3) . . ?
N2 P1 C21 116.1(3) . . ?
N2 P1 C18 110.5(3) . . ?
C2 P1 C21 107.2(3) . . ?
C2 P1 C18 108.8(3) . . ?
C18 P1 C21 103.1(3) . . ?
C6 N1 Fe1 121.5(4) . . ?
C1 N1 Fe1 120.9(4) . . ?
C1 N1 C6 117.5(5) . . ?
P1 N2 Fe1 116.7(3) . . ?
C24 N2 Fe1 122.0(3) . . ?
C24 N2 P1 120.3(4) . . ?
C7 C6 N1 120.5(6) . . ?
C14 C6 N1 119.5(5) . . ?
C14 C6 C7 120.0(6) . . ?
C6 C7 C8 122.1(6) . . ?
C11 C7 C6 118.3(6) . . ?
C11 C7 C8 119.7(6) . . ?
C7 C11 H11 119.0 . . ?
C12 C11 C7 122.0(6) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C6 C14 C15 121.8(5) . . ?
C13 C14 C6 118.8(6) . . ?
C13 C14 C15 119.5(6) . . ?
C7 C8 H8 108.5 . . ?
C7 C8 C9 111.0(6) . . ?
C9 C8 H8 108.5 . . ?
C10 C8 C7 110.4(6) . . ?
C10 C8 H8 108.5 . . ?
C10 C8 C9 109.7(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C15 H15 107.7 . . ?
C14 C15 C16 109.4(5) . . ?
C17 C15 C14 113.5(5) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 110.6(6) . . ?
C16 C15 H15 107.7 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C1 C5 121.6(6) . . ?
N1 C1 C2 129.8(6) . . ?
C2 C1 C5 108.6(5) . . ?
C1 C5 H5A 111.1 . . ?
C1 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C4 C5 C1 103.1(6) . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C5 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C5 C4 C3 103.0(6) . . ?
H4A C4 H4B 109.1 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 C4 102.1(5) . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
C1 C2 P1 128.7(5) . . ?
C1 C2 C3 110.8(6) . . ?
C3 C2 P1 120.3(5) . . ?
P1 C21 H21 104.9 . . ?
C22 C21 P1 113.9(5) . . ?
C22 C21 H21 104.9 . . ?
C23 C21 P1 114.7(5) . . ?
C23 C21 H21 104.9 . . ?
C23 C21 C22 112.4(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C18 H18 107.6 . . ?
C19 C18 P1 109.2(4) . . ?
C19 C18 H18 107.6 . . ?
C19 C18 C20 109.8(6) . . ?
C20 C18 P1 114.8(5) . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C24 N2 119.0(5) . . ?
C25 C24 N2 121.0(5) . . ?
C25 C24 C31 120.0(5) . . ?
C24 C31 C32 122.4(5) . . ?
C30 C31 C24 118.1(6) . . ?
C30 C31 C32 119.5(6) . . ?
C31 C30 H30 119.0 . . ?
C28 C30 C31 122.1(7) . . ?
C28 C30 H30 119.0 . . ?
C30 C28 C29 120.1(8) . . ?
C27 C28 C30 117.6(6) . . ?
C27 C28 C29 122.3(8) . . ?
C28 C27 H27 118.6 . . ?
C28 C27 C25 122.8(7) . . ?
C25 C27 H27 118.6 . . ?
C24 C25 C26 121.2(6) . . ?
C27 C25 C24 119.0(6) . . ?
C27 C25 C26 119.8(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C6 C7 94.6(6) . . . . ?
Fe1 N1 C6 C14 -83.6(6) . . . . ?
Fe1 N1 C1 C5 -179.2(5) . . . . ?
Fe1 N1 C1 C2 -1.1(9) . . . . ?
Fe1 N2 C24 C31 80.4(6) . . . . ?
Fe1 N2 C24 C25 -97.9(6) . . . . ?
P1 N2 C24 C31 -88.5(6) . . . . ?
P1 N2 C24 C25 93.3(6) . . . . ?
N1 C6 C7 C11 -179.6(6) . . . . ?
N1 C6 C7 C8 1.1(10) . . . . ?
N1 C6 C14 C13 179.3(6) . . . . ?
N1 C6 C14 C15 -1.3(9) . . . . ?
N1 C1 C5 C4 -160.6(6) . . . . ?
N1 C1 C2 P1 -2.5(10) . . . . ?
N1 C1 C2 C3 -177.6(6) . . . . ?
N2 P1 C2 C1 22.6(7) . . . . ?
N2 P1 C2 C3 -162.7(5) . . . . ?
N2 P1 C21 C22 70.5(6) . . . . ?
N2 P1 C21 C23 -61.0(6) . . . . ?
N2 P1 C18 C19 -61.6(6) . . . . ?
N2 P1 C18 C20 174.6(5) . . . . ?
N2 C24 C31 C30 174.0(5) . . . . ?
N2 C24 C31 C32 -6.9(8) . . . . ?
N2 C24 C25 C27 -174.3(5) . . . . ?
N2 C24 C25 C26 5.5(9) . . . . ?
C6 N1 C1 C5 3.8(8) . . . . ?
C6 N1 C1 C2 -178.2(6) . . . . ?
C6 C7 C11 C12 0.5(11) . . . . ?
C6 C7 C8 C9 119.8(7) . . . . ?
C6 C7 C8 C10 -118.2(7) . . . . ?
C6 C14 C15 C17 139.7(6) . . . . ?
C6 C14 C15 C16 -96.2(7) . . . . ?
C7 C6 C14 C13 1.0(10) . . . . ?
C7 C6 C14 C15 -179.5(6) . . . . ?
C7 C11 C12 C13 0.9(12) . . . . ?
C11 C7 C8 C9 -59.4(9) . . . . ?
C11 C7 C8 C10 62.5(8) . . . . ?
C11 C12 C13 C14 -1.3(12) . . . . ?
C12 C13 C14 C6 0.3(11) . . . . ?
C12 C13 C14 C15 -179.1(7) . . . . ?
C13 C14 C15 C17 -40.9(9) . . . . ?
C13 C14 C15 C16 83.3(8) . . . . ?
C14 C6 C7 C11 -1.4(10) . . . . ?
C14 C6 C7 C8 179.4(6) . . . . ?
C8 C7 C11 C12 179.7(7) . . . . ?
C1 N1 C6 C7 -88.3(7) . . . . ?
C1 N1 C6 C14 93.4(7) . . . . ?
C1 C5 C4 C3 -33.3(8) . . . . ?
C5 C1 C2 P1 175.8(5) . . . . ?
C5 C1 C2 C3 0.7(8) . . . . ?
C5 C4 C3 C2 33.4(8) . . . . ?
C4 C3 C2 P1 162.7(5) . . . . ?
C4 C3 C2 C1 -21.7(8) . . . . ?
C2 P1 N2 Fe1 -35.0(4) . . . . ?
C2 P1 N2 C24 134.5(5) . . . . ?
C2 P1 C21 C22 -53.7(6) . . . . ?
C2 P1 C21 C23 174.8(5) . . . . ?
C2 P1 C18 C19 60.0(6) . . . . ?
C2 P1 C18 C20 -63.8(6) . . . . ?
C2 C1 C5 C4 21.0(8) . . . . ?
C21 P1 N2 Fe1 -157.4(3) . . . . ?
C21 P1 N2 C24 12.0(6) . . . . ?
C21 P1 C2 C1 150.1(6) . . . . ?
C21 P1 C2 C3 -35.2(6) . . . . ?
C21 P1 C18 C19 173.6(5) . . . . ?
C21 P1 C18 C20 49.8(6) . . . . ?
C18 P1 N2 Fe1 85.6(4) . . . . ?
C18 P1 N2 C24 -105.0(5) . . . . ?
C18 P1 C2 C1 -99.0(6) . . . . ?
C18 P1 C2 C3 75.7(6) . . . . ?
C18 P1 C21 C22 -168.4(5) . . . . ?
C18 P1 C21 C23 60.1(6) . . . . ?
C24 C31 C30 C28 2.9(9) . . . . ?
C31 C24 C25 C27 7.5(9) . . . . ?
C31 C24 C25 C26 -172.7(5) . . . . ?
C31 C30 C28 C27 2.1(10) . . . . ?
C31 C30 C28 C29 -176.8(7) . . . . ?
C30 C28 C27 C25 -2.5(11) . . . . ?
C28 C27 C25 C24 -2.3(10) . . . . ?
C28 C27 C25 C26 177.8(6) . . . . ?
C25 C24 C31 C30 -7.7(8) . . . . ?
C25 C24 C31 C32 171.3(5) . . . . ?
C32 C31 C30 C28 -176.2(6) . . . . ?
C29 C28 C27 C25 176.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1117a
_database_code_depnum_ccdc_archive 'CCDC 1476071'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H54 Br Fe N2 P'
_chemical_formula_sum            'C35 H54 Br Fe N2 P'
_chemical_formula_weight         669.53
_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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3586(5)
_cell_length_b                   16.9214(5)
_cell_length_c                   23.4188(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6878.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0581 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8691.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      90.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                5703
_reflns_number_total             7900
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.573
_refine_diff_density_min         -2.336
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.037
_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)+(0.0445P)²+17.3635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C33(H33), C18(H18), C21(H21), C15(H15), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C13(H13), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.11404(2) 0.29355(3) 0.32904(2) 0.01445(11) Uani 1 1 d . . . . .
Br1 Br 0.21201(3) 0.21878(3) 0.28784(2) 0.05250(17) Uani 1 1 d . . . . .
P1 P -0.03693(4) 0.39036(5) 0.32659(3) 0.01326(17) Uani 1 1 d . . . . .
N2 N 0.04461(14) 0.37098(15) 0.29440(11) 0.0137(5) Uani 1 1 d . . . . .
N1 N 0.08431(14) 0.29046(15) 0.40902(10) 0.0124(5) Uani 1 1 d . . . . .
C24 C 0.07958(16) 0.41784(18) 0.25025(13) 0.0141(6) Uani 1 1 d . . . . .
C25 C 0.12040(17) 0.48756(19) 0.26479(13) 0.0155(6) Uani 1 1 d . . . . .
C29 C 0.15911(18) 0.5285(2) 0.22158(14) 0.0192(7) Uani 1 1 d . . . . .
H29 H 0.1877 0.5746 0.2308 0.023 Uiso 1 1 calc R . . . .
C30 C 0.15645(19) 0.5026(2) 0.16536(14) 0.0214(7) Uani 1 1 d . . . . .
H30 H 0.1822 0.5315 0.1363 0.026 Uiso 1 1 calc R . . . .
C31 C 0.11633(18) 0.4348(2) 0.15167(14) 0.0203(7) Uani 1 1 d . . . . .
H31 H 0.1149 0.4176 0.1131 0.024 Uiso 1 1 calc R . . . .
C32 C 0.07767(17) 0.39077(19) 0.19332(13) 0.0161(6) Uani 1 1 d . . . . .
C26 C 0.12707(18) 0.5180(2) 0.32573(14) 0.0194(7) Uani 1 1 d . . . . .
H26 H 0.0910 0.4867 0.3501 0.023 Uiso 1 1 calc R . . . .
C27 C 0.2088(2) 0.5051(2) 0.34815(15) 0.0279(8) Uani 1 1 d . . . . .
H27A H 0.2450 0.5374 0.3261 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.2226 0.4492 0.3443 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.2113 0.5204 0.3885 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.1047(2) 0.6059(2) 0.33101(16) 0.0268(8) Uani 1 1 d . . . . .
H28A H 0.1402 0.6380 0.3082 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.1076 0.6221 0.3711 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.0520 0.6133 0.3170 0.040 Uiso 1 1 calc GR . . . .
C33 C 0.03689(19) 0.3148(2) 0.17535(14) 0.0226(7) Uani 1 1 d . . . . .
H33 H 0.0146 0.2903 0.2105 0.027 Uiso 1 1 calc R . . . .
C34 C 0.0925(2) 0.2557(2) 0.14938(19) 0.0340(9) Uani 1 1 d . . . . .
H34A H 0.0650 0.2065 0.1407 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.1341 0.2447 0.1765 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.1142 0.2776 0.1142 0.051 Uiso 1 1 calc GR . . . .
C35 C -0.0288(2) 0.3288(2) 0.1337(2) 0.0403(11) Uani 1 1 d . . . . .
H35A H -0.0657 0.3660 0.1504 0.060 Uiso 1 1 calc GR . . . .
H35B H -0.0548 0.2786 0.1257 0.060 Uiso 1 1 calc GR . . . .
H35C H -0.0083 0.3508 0.0981 0.060 Uiso 1 1 calc GR . . . .
C18 C -0.07070(19) 0.4890(2) 0.30232(15) 0.0227(7) Uani 1 1 d . . . . .
H18 H -0.0229 0.5209 0.2964 0.027 Uiso 1 1 calc R . . . .
C19 C -0.1081(2) 0.4828(3) 0.24334(16) 0.0376(10) Uani 1 1 d . . . . .
H19A H -0.1561 0.4525 0.2463 0.056 Uiso 1 1 calc GR . . . .
H19B H -0.0728 0.4561 0.2170 0.056 Uiso 1 1 calc GR . . . .
H19C H -0.1195 0.5360 0.2289 0.056 Uiso 1 1 calc GR . . . .
C20 C -0.1202(2) 0.5374(2) 0.34218(17) 0.0315(9) Uani 1 1 d . . . . .
H20A H -0.1370 0.5857 0.3227 0.047 Uiso 1 1 calc GR . . . .
H20B H -0.0904 0.5515 0.3762 0.047 Uiso 1 1 calc GR . . . .
H20C H -0.1654 0.5065 0.3535 0.047 Uiso 1 1 calc GR . . . .
C21 C -0.11019(18) 0.3192(2) 0.30467(14) 0.0181(7) Uani 1 1 d . . . . .
H21 H -0.1183 0.3253 0.2626 0.022 Uiso 1 1 calc R . . . .
C22 C -0.0832(2) 0.2354(2) 0.31572(15) 0.0248(8) Uani 1 1 d . . . . .
H22A H -0.0725 0.2287 0.3565 0.037 Uiso 1 1 calc GR . . . .
H22B H -0.0362 0.2251 0.2937 0.037 Uiso 1 1 calc GR . . . .
H22C H -0.1235 0.1981 0.3040 0.037 Uiso 1 1 calc GR . . . .
C23 C -0.18749(19) 0.3339(2) 0.33450(17) 0.0295(8) Uani 1 1 d . . . . .
H23A H -0.2251 0.2945 0.3217 0.044 Uiso 1 1 calc GR . . . .
H23B H -0.2062 0.3869 0.3249 0.044 Uiso 1 1 calc GR . . . .
H23C H -0.1807 0.3296 0.3759 0.044 Uiso 1 1 calc GR . . . .
C2 C -0.02524(17) 0.38393(19) 0.40156(13) 0.0145(6) Uani 1 1 d . . . . .
C3 C -0.07436(19) 0.4291(2) 0.44477(14) 0.0223(7) Uani 1 1 d . . . . .
H3A H -0.0555 0.4839 0.4496 0.027 Uiso 1 1 calc R . . . .
H3B H -0.1290 0.4306 0.4328 0.027 Uiso 1 1 calc R . . . .
C4 C -0.06449(19) 0.3818(2) 0.49963(14) 0.0244(8) Uani 1 1 d . . . . .
H4A H -0.1045 0.3403 0.5027 0.029 Uiso 1 1 calc R . . . .
H4B H -0.0677 0.4166 0.5335 0.029 Uiso 1 1 calc R . . . .
C5 C 0.01569(19) 0.3451(2) 0.49453(13) 0.0206(7) Uani 1 1 d . . . . .
H5A H 0.0553 0.3799 0.5115 0.025 Uiso 1 1 calc R . . . .
H5B H 0.0177 0.2928 0.5135 0.025 Uiso 1 1 calc R . . . .
C1 C 0.02725(17) 0.33698(18) 0.43017(13) 0.0140(6) Uani 1 1 d . . . . .
C6 C 0.12760(16) 0.24148(18) 0.44793(12) 0.0121(6) Uani 1 1 d . . . . .
C14 C 0.10723(18) 0.16125(18) 0.45358(12) 0.0149(6) Uani 1 1 d . . . . .
C13 C 0.15034(19) 0.1135(2) 0.49006(13) 0.0186(7) Uani 1 1 d . . . . .
H13 H 0.1370 0.0593 0.4944 0.022 Uiso 1 1 calc R . . . .
C12 C 0.21219(19) 0.1438(2) 0.52005(14) 0.0223(7) Uani 1 1 d . . . . .
H12 H 0.2406 0.1108 0.5452 0.027 Uiso 1 1 calc R . . . .
C11 C 0.23269(18) 0.2223(2) 0.51335(14) 0.0193(7) Uani 1 1 d . . . . .
H11 H 0.2756 0.2425 0.5339 0.023 Uiso 1 1 calc R . . . .
C7 C 0.19169(17) 0.27196(18) 0.47715(13) 0.0142(6) Uani 1 1 d . . . . .
C15 C 0.04026(19) 0.1266(2) 0.42046(14) 0.0200(7) Uani 1 1 d . . . . .
H15 H 0.0338 0.1590 0.3851 0.024 Uiso 1 1 calc R . . . .
C17 C -0.0332(2) 0.1320(3) 0.45320(18) 0.0406(10) Uani 1 1 d . . . . .
H17A H -0.0303 0.0979 0.4869 0.061 Uiso 1 1 calc GR . . . .
H17B H -0.0761 0.1149 0.4289 0.061 Uiso 1 1 calc GR . . . .
H17C H -0.0416 0.1868 0.4652 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.0554(2) 0.0414(3) 0.4015(2) 0.0415(11) Uani 1 1 d . . . . .
H16A H 0.0535 0.0063 0.4348 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.1063 0.0379 0.3837 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.0159 0.0253 0.3739 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.21989(18) 0.35657(19) 0.46885(14) 0.0190(7) Uani 1 1 d . . . . .
H8 H 0.1807 0.3855 0.4456 0.023 Uiso 1 1 calc R . . . .
C10 C 0.2304(2) 0.4009(2) 0.52522(16) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.1820 0.3998 0.5468 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.2447 0.4559 0.5174 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.2711 0.3755 0.5477 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.29557(19) 0.3552(2) 0.43511(16) 0.0282(8) Uani 1 1 d . . . . .
H9A H 0.3347 0.3265 0.4569 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.3131 0.4095 0.4285 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.2873 0.3289 0.3984 0.042 Uiso 1 1 calc GR . . . .


_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 Br1 2.3290(6) . ?
Fe1 N2 1.956(3) . ?
Fe1 N1 1.943(2) . ?
P1 N2 1.637(2) . ?
P1 C18 1.858(4) . ?
P1 C21 1.825(3) . ?
P1 C2 1.771(3) . ?
N2 C24 1.437(4) . ?
N1 C1 1.359(4) . ?
N1 C6 1.443(4) . ?
C24 C25 1.418(4) . ?
C24 C32 1.410(4) . ?
C25 C29 1.398(4) . ?
C25 C26 1.522(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(4) . ?
C32 C33 1.527(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.529(5) . ?
C26 C28 1.541(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.517(5) . ?
C33 C35 1.520(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.530(5) . ?
C18 C20 1.511(5) . ?
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 H21 1.0000 . ?
C21 C22 1.517(5) . ?
C21 C23 1.533(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 C3 1.528(4) . ?
C2 C1 1.382(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C1 1.527(4) . ?
C6 C14 1.409(4) . ?
C6 C7 1.404(4) . ?
C14 C13 1.394(4) . ?
C14 C15 1.516(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C7 1.390(4) . ?
C7 C8 1.526(4) . ?
C15 H15 1.0000 . ?
C15 C17 1.491(5) . ?
C15 C16 1.531(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C10 1.529(5) . ?
C8 C9 1.533(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 Br1 129.93(7) . . ?
N1 Fe1 Br1 125.35(8) . . ?
N1 Fe1 N2 104.72(10) . . ?
N2 P1 C18 108.17(14) . . ?
N2 P1 C21 109.93(14) . . ?
N2 P1 C2 110.20(14) . . ?
C21 P1 C18 106.66(16) . . ?
C2 P1 C18 113.23(16) . . ?
C2 P1 C21 108.57(15) . . ?
P1 N2 Fe1 118.42(14) . . ?
C24 N2 Fe1 114.05(18) . . ?
C24 N2 P1 125.9(2) . . ?
C1 N1 Fe1 122.0(2) . . ?
C1 N1 C6 118.8(2) . . ?
C6 N1 Fe1 119.07(18) . . ?
C25 C24 N2 119.8(3) . . ?
C32 C24 N2 119.4(3) . . ?
C32 C24 C25 120.6(3) . . ?
C24 C25 C26 123.0(3) . . ?
C29 C25 C24 118.6(3) . . ?
C29 C25 C26 118.3(3) . . ?
C25 C29 H29 119.5 . . ?
C30 C29 C25 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(3) . . ?
C32 C31 H31 119.2 . . ?
C24 C32 C33 123.0(3) . . ?
C31 C32 C24 118.4(3) . . ?
C31 C32 C33 118.6(3) . . ?
C25 C26 H26 108.0 . . ?
C25 C26 C27 110.1(3) . . ?
C25 C26 C28 112.5(3) . . ?
C27 C26 H26 108.0 . . ?
C27 C26 C28 110.2(3) . . ?
C28 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C33 H33 107.6 . . ?
C34 C33 C32 111.8(3) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 108.8(3) . . ?
C35 C33 C32 113.2(3) . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C18 H18 105.4 . . ?
C19 C18 P1 110.4(3) . . ?
C19 C18 H18 105.4 . . ?
C20 C18 P1 118.5(3) . . ?
C20 C18 H18 105.4 . . ?
C20 C18 C19 110.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21 107.9 . . ?
C22 C21 P1 110.7(2) . . ?
C22 C21 H21 107.9 . . ?
C22 C21 C23 110.1(3) . . ?
C23 C21 P1 112.0(2) . . ?
C23 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C2 P1 124.2(2) . . ?
C1 C2 P1 126.3(2) . . ?
C1 C2 C3 109.5(3) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.4(3) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C3 C4 C5 104.5(3) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.0 . . ?
C1 C5 C4 103.5(3) . . ?
C1 C5 H5A 111.1 . . ?
C1 C5 H5B 111.1 . . ?
N1 C1 C2 129.6(3) . . ?
N1 C1 C5 120.5(3) . . ?
C2 C1 C5 109.9(3) . . ?
C14 C6 N1 118.8(3) . . ?
C7 C6 N1 120.6(3) . . ?
C7 C6 C14 120.5(3) . . ?
C6 C14 C15 121.2(3) . . ?
C13 C14 C6 118.8(3) . . ?
C13 C14 C15 120.1(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C7 121.2(3) . . ?
C7 C11 H11 119.4 . . ?
C6 C7 C8 122.5(3) . . ?
C11 C7 C6 118.7(3) . . ?
C11 C7 C8 118.8(3) . . ?
C14 C15 H15 107.3 . . ?
C14 C15 C16 112.4(3) . . ?
C17 C15 C14 111.7(3) . . ?
C17 C15 H15 107.3 . . ?
C17 C15 C16 110.7(3) . . ?
C16 C15 H15 107.3 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C8 H8 108.1 . . ?
C7 C8 C10 112.9(3) . . ?
C7 C8 C9 109.1(3) . . ?
C10 C8 H8 108.1 . . ?
C10 C8 C9 110.5(3) . . ?
C9 C8 H8 108.1 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C24 C25 -86.2(3) . . . . ?
Fe1 N2 C24 C32 89.2(3) . . . . ?
Fe1 N1 C1 C2 9.7(4) . . . . ?
Fe1 N1 C1 C5 -168.1(2) . . . . ?
Fe1 N1 C6 C14 -86.2(3) . . . . ?
Fe1 N1 C6 C7 90.1(3) . . . . ?
P1 N2 C24 C25 78.8(3) . . . . ?
P1 N2 C24 C32 -105.8(3) . . . . ?
P1 C2 C3 C4 158.9(2) . . . . ?
P1 C2 C1 N1 5.2(5) . . . . ?
P1 C2 C1 C5 -176.8(2) . . . . ?
N2 P1 C18 C19 78.9(3) . . . . ?
N2 P1 C18 C20 -151.9(3) . . . . ?
N2 P1 C21 C22 55.6(3) . . . . ?
N2 P1 C21 C23 179.0(2) . . . . ?
N2 P1 C2 C3 153.3(3) . . . . ?
N2 P1 C2 C1 -28.3(3) . . . . ?
N2 C24 C25 C29 174.8(3) . . . . ?
N2 C24 C25 C26 -2.3(4) . . . . ?
N2 C24 C32 C31 -176.0(3) . . . . ?
N2 C24 C32 C33 2.7(4) . . . . ?
N1 C6 C14 C13 178.3(3) . . . . ?
N1 C6 C14 C15 -1.1(4) . . . . ?
N1 C6 C7 C11 -178.7(3) . . . . ?
N1 C6 C7 C8 -1.2(4) . . . . ?
C24 C25 C29 C30 1.4(5) . . . . ?
C24 C25 C26 C27 107.7(3) . . . . ?
C24 C25 C26 C28 -129.0(3) . . . . ?
C24 C32 C33 C34 -118.9(3) . . . . ?
C24 C32 C33 C35 117.8(4) . . . . ?
C25 C24 C32 C31 -0.6(4) . . . . ?
C25 C24 C32 C33 178.0(3) . . . . ?
C25 C29 C30 C31 -1.2(5) . . . . ?
C29 C25 C26 C27 -69.5(4) . . . . ?
C29 C25 C26 C28 53.9(4) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C24 0.8(5) . . . . ?
C30 C31 C32 C33 -177.8(3) . . . . ?
C31 C32 C33 C34 59.7(4) . . . . ?
C31 C32 C33 C35 -63.6(4) . . . . ?
C32 C24 C25 C29 -0.5(4) . . . . ?
C32 C24 C25 C26 -177.7(3) . . . . ?
C26 C25 C29 C30 178.7(3) . . . . ?
C18 P1 N2 Fe1 157.91(16) . . . . ?
C18 P1 N2 C24 -6.5(3) . . . . ?
C18 P1 C21 C22 172.7(2) . . . . ?
C18 P1 C21 C23 -64.0(3) . . . . ?
C18 P1 C2 C3 32.0(3) . . . . ?
C18 P1 C2 C1 -149.6(3) . . . . ?
C21 P1 N2 Fe1 -85.98(18) . . . . ?
C21 P1 N2 C24 109.6(3) . . . . ?
C21 P1 C18 C19 -39.3(3) . . . . ?
C21 P1 C18 C20 89.9(3) . . . . ?
C21 P1 C2 C3 -86.2(3) . . . . ?
C21 P1 C2 C1 92.1(3) . . . . ?
C2 P1 N2 Fe1 33.6(2) . . . . ?
C2 P1 N2 C24 -130.7(3) . . . . ?
C2 P1 C18 C19 -158.6(2) . . . . ?
C2 P1 C18 C20 -29.5(3) . . . . ?
C2 P1 C21 C22 -65.0(3) . . . . ?
C2 P1 C21 C23 58.4(3) . . . . ?
C2 C3 C4 C5 29.3(3) . . . . ?
C3 C2 C1 N1 -176.2(3) . . . . ?
C3 C2 C1 C5 1.8(4) . . . . ?
C3 C4 C5 C1 -28.3(4) . . . . ?
C4 C5 C1 N1 -165.0(3) . . . . ?
C4 C5 C1 C2 16.8(4) . . . . ?
C1 N1 C6 C14 98.1(3) . . . . ?
C1 N1 C6 C7 -85.6(3) . . . . ?
C1 C2 C3 C4 -19.7(4) . . . . ?
C6 N1 C1 C2 -174.7(3) . . . . ?
C6 N1 C1 C5 7.5(4) . . . . ?
C6 C14 C13 C12 -0.3(5) . . . . ?
C6 C14 C15 C17 -90.9(4) . . . . ?
C6 C14 C15 C16 144.0(3) . . . . ?
C6 C7 C8 C10 128.7(3) . . . . ?
C6 C7 C8 C9 -108.0(3) . . . . ?
C14 C6 C7 C11 -2.4(4) . . . . ?
C14 C6 C7 C8 175.1(3) . . . . ?
C14 C13 C12 C11 -1.0(5) . . . . ?
C13 C14 C15 C17 89.6(4) . . . . ?
C13 C14 C15 C16 -35.5(4) . . . . ?
C13 C12 C11 C7 0.6(5) . . . . ?
C12 C11 C7 C6 1.1(5) . . . . ?
C12 C11 C7 C8 -176.4(3) . . . . ?
C11 C7 C8 C10 -53.8(4) . . . . ?
C11 C7 C8 C9 69.5(4) . . . . ?
C7 C6 C14 C13 2.0(4) . . . . ?
C7 C6 C14 C15 -177.4(3) . . . . ?
C15 C14 C13 C12 179.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Toluene
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1148
_database_code_depnum_ccdc_archive 'CCDC 1476072'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H108 Fe2 N6 P2'
_chemical_formula_sum            'C70 H108 Fe2 N6 P2'
_chemical_formula_weight         1207.26
_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'
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'
Fe Fe 0.3463 0.8444 '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                   10.3990(6)
_cell_length_b                   28.6698(15)
_cell_length_c                   22.9617(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.9200(10)
_cell_angle_gamma                90
_cell_volume                     6721.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0568 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.9041.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62062
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         1.149
_diffrn_ambient_temperature      90.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                9980
_reflns_number_total             15498
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         15498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.001
_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)+(0.0327P)²+2.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33), C26(H26), C18(H18), C21(H21), C8(H8), C15(H15), C61(H61), C68(H68),
 C53(H53), C56(H56), C43(H43), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C29(H29), C11(H11), C12(H12), C13(H13), C64(H64),
 C65(H65), C66(H66), C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C22(H22A,
 H22B,H22C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.30353(3) 0.68425(2) 0.12958(2) 0.01037(8) Uani 1 1 d . . . . .
Fe2 Fe 0.51769(3) 0.59017(2) 0.28764(2) 0.01151(8) Uani 1 1 d . . . . .
P1 P 0.11748(6) 0.68690(2) 0.00831(3) 0.01066(13) Uani 1 1 d . . . . .
P2 P 0.66805(6) 0.58702(2) 0.41561(3) 0.01212(14) Uani 1 1 d . . . . .
N3 N 0.3775(2) 0.64907(6) 0.19040(9) 0.0143(4) Uani 1 1 d . . . . .
N6 N 0.4324(2) 0.62569(6) 0.23006(9) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.22754(18) 0.65626(6) 0.05149(8) 0.0094(4) Uani 1 1 d . . . . .
N1 N 0.28192(18) 0.75159(6) 0.11538(8) 0.0100(4) Uani 1 1 d . . . . .
N5 N 0.64512(19) 0.61724(6) 0.35477(8) 0.0112(4) Uani 1 1 d . . . . .
N4 N 0.52251(19) 0.52246(6) 0.30291(8) 0.0117(4) Uani 1 1 d . . . . .
C24 C 0.2581(2) 0.60858(7) 0.03894(10) 0.0100(5) Uani 1 1 d . . . . .
C32 C 0.1868(2) 0.57115(8) 0.05664(10) 0.0118(5) Uani 1 1 d . . . . .
C31 C 0.2148(2) 0.52606(8) 0.03962(11) 0.0145(5) Uani 1 1 d . . . . .
H31 H 0.1670 0.5005 0.0511 0.017 Uiso 1 1 calc R . . . .
C30 C 0.3098(2) 0.51779(8) 0.00676(11) 0.0164(5) Uani 1 1 d . . . . .
H30 H 0.3229 0.4872 -0.0069 0.020 Uiso 1 1 calc R . . . .
C29 C 0.3865(2) 0.55442(8) -0.00634(11) 0.0152(5) Uani 1 1 d . . . . .
H29 H 0.4556 0.5483 -0.0271 0.018 Uiso 1 1 calc R . . . .
C25 C 0.3645(2) 0.60006(8) 0.01022(10) 0.0119(5) Uani 1 1 d . . . . .
C33 C 0.0864(2) 0.57738(8) 0.09611(10) 0.0137(5) Uani 1 1 d . . . . .
H33 H 0.0738 0.6116 0.1012 0.016 Uiso 1 1 calc R . . . .
C35 C 0.1366(3) 0.55651(8) 0.15749(11) 0.0204(6) Uani 1 1 d . . . . .
H35A H 0.1474 0.5227 0.1539 0.031 Uiso 1 1 calc GR . . . .
H35B H 0.0735 0.5628 0.1833 0.031 Uiso 1 1 calc GR . . . .
H35C H 0.2212 0.5706 0.1747 0.031 Uiso 1 1 calc GR . . . .
C34 C -0.0476(2) 0.55631(9) 0.06891(12) 0.0216(6) Uani 1 1 d . . . . .
H34A H -0.0770 0.5690 0.0290 0.032 Uiso 1 1 calc GR . . . .
H34B H -0.1114 0.5642 0.0938 0.032 Uiso 1 1 calc GR . . . .
H34C H -0.0397 0.5223 0.0667 0.032 Uiso 1 1 calc GR . . . .
C26 C 0.4595(2) 0.63892(8) 0.00146(11) 0.0141(5) Uani 1 1 d . . . . .
H26 H 0.4085 0.6686 -0.0060 0.017 Uiso 1 1 calc R . . . .
C27 C 0.5628(2) 0.64529(8) 0.05810(11) 0.0185(6) Uani 1 1 d . . . . .
H27A H 0.5193 0.6483 0.0922 0.028 Uiso 1 1 calc GR . . . .
H27B H 0.6141 0.6735 0.0546 0.028 Uiso 1 1 calc GR . . . .
H27C H 0.6211 0.6181 0.0637 0.028 Uiso 1 1 calc GR . . . .
C28 C 0.5293(3) 0.63102(8) -0.05069(11) 0.0187(6) Uani 1 1 d . . . . .
H28A H 0.5876 0.6040 -0.0424 0.028 Uiso 1 1 calc GR . . . .
H28B H 0.5808 0.6587 -0.0562 0.028 Uiso 1 1 calc GR . . . .
H28C H 0.4643 0.6253 -0.0868 0.028 Uiso 1 1 calc GR . . . .
C18 C -0.0442(2) 0.68239(8) 0.02988(10) 0.0140(5) Uani 1 1 d . . . . .
H18 H -0.0698 0.6487 0.0280 0.017 Uiso 1 1 calc R . . . .
C20 C -0.0394(2) 0.69907(8) 0.09331(11) 0.0193(6) Uani 1 1 d . . . . .
H20A H -0.0277 0.7330 0.0951 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.0341 0.6841 0.1197 0.029 Uiso 1 1 calc GR . . . .
H20C H -0.1214 0.6909 0.1059 0.029 Uiso 1 1 calc GR . . . .
C19 C -0.1505(2) 0.70943(9) -0.01232(12) 0.0251(6) Uani 1 1 d . . . . .
H19A H -0.2330 0.7079 0.0024 0.038 Uiso 1 1 calc GR . . . .
H19B H -0.1629 0.6955 -0.0520 0.038 Uiso 1 1 calc GR . . . .
H19C H -0.1236 0.7421 -0.0143 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.0818(2) 0.66995(8) -0.07015(11) 0.0168(5) Uani 1 1 d . . . . .
H21 H 0.0183 0.6937 -0.0905 0.020 Uiso 1 1 calc R . . . .
C23 C 0.2002(3) 0.67214(9) -0.10104(11) 0.0204(6) Uani 1 1 d . . . . .
H23A H 0.2539 0.6441 -0.0913 0.031 Uiso 1 1 calc GR . . . .
H23B H 0.2526 0.6998 -0.0875 0.031 Uiso 1 1 calc GR . . . .
H23C H 0.1696 0.6739 -0.1441 0.031 Uiso 1 1 calc GR . . . .
C22 C 0.0127(3) 0.62253(9) -0.08214(11) 0.0248(6) Uani 1 1 d . . . . .
H22A H -0.0117 0.6175 -0.1250 0.037 Uiso 1 1 calc GR . . . .
H22B H -0.0663 0.6222 -0.0646 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.0720 0.5976 -0.0644 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.1658(2) 0.74573(7) 0.01161(10) 0.0112(5) Uani 1 1 d . . . . .
C3 C 0.1241(2) 0.77945(8) -0.04010(11) 0.0157(5) Uani 1 1 d . . . . .
H3A H 0.0292 0.7862 -0.0461 0.019 Uiso 1 1 calc R . . . .
H3B H 0.1449 0.7667 -0.0773 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2058(2) 0.82339(8) -0.02013(11) 0.0183(6) Uani 1 1 d . . . . .
H4A H 0.2858 0.8240 -0.0377 0.022 Uiso 1 1 calc R . . . .
H4B H 0.1542 0.8519 -0.0324 0.022 Uiso 1 1 calc R . . . .
C5 C 0.2415(2) 0.82034(8) 0.04722(11) 0.0170(5) Uani 1 1 d . . . . .
H5A H 0.3315 0.8320 0.0618 0.020 Uiso 1 1 calc R . . . .
H5B H 0.1797 0.8387 0.0659 0.020 Uiso 1 1 calc R . . . .
C1 C 0.2319(2) 0.76868(8) 0.06076(10) 0.0115(5) Uani 1 1 d . . . . .
C6 C 0.3416(2) 0.78448(7) 0.15989(10) 0.0117(5) Uani 1 1 d . . . . .
C7 C 0.2625(2) 0.80968(7) 0.19249(11) 0.0131(5) Uani 1 1 d . . . . .
C11 C 0.3233(2) 0.84059(8) 0.23614(11) 0.0170(6) Uani 1 1 d . . . . .
H11 H 0.2713 0.8576 0.2586 0.020 Uiso 1 1 calc R . . . .
C12 C 0.4571(2) 0.84695(8) 0.24741(11) 0.0173(6) Uani 1 1 d . . . . .
H12 H 0.4965 0.8685 0.2769 0.021 Uiso 1 1 calc R . . . .
C13 C 0.5336(2) 0.82191(8) 0.21556(11) 0.0159(5) Uani 1 1 d . . . . .
H13 H 0.6258 0.8262 0.2237 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4778(2) 0.79031(8) 0.17136(10) 0.0133(5) Uani 1 1 d . . . . .
C8 C 0.1159(2) 0.80205(8) 0.18196(12) 0.0177(6) Uani 1 1 d . . . . .
H8 H 0.0882 0.7910 0.1401 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0816(3) 0.76334(9) 0.22248(12) 0.0236(6) Uani 1 1 d . . . . .
H9A H 0.1290 0.7348 0.2161 0.035 Uiso 1 1 calc GR . . . .
H9B H -0.0128 0.7574 0.2132 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.1069 0.7731 0.2640 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.0382(3) 0.84631(9) 0.18862(14) 0.0337(7) Uani 1 1 d . . . . .
H10A H 0.0570 0.8565 0.2301 0.051 Uiso 1 1 calc GR . . . .
H10B H -0.0557 0.8399 0.1767 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.0634 0.8709 0.1634 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.5659(2) 0.76350(8) 0.13737(11) 0.0138(5) Uani 1 1 d . . . . .
H15 H 0.5087 0.7438 0.1071 0.017 Uiso 1 1 calc R . . . .
C16 C 0.6436(3) 0.79619(9) 0.10454(12) 0.0252(6) Uani 1 1 d . . . . .
H16A H 0.5830 0.8160 0.0774 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.6965 0.7777 0.0819 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.7013 0.8158 0.1333 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.6577(3) 0.73110(9) 0.17853(12) 0.0235(6) Uani 1 1 d . . . . .
H17A H 0.7186 0.7497 0.2072 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.7073 0.7120 0.1551 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.6063 0.7108 0.1997 0.035 Uiso 1 1 calc GR . . . .
C59 C 0.6993(2) 0.66305(7) 0.34724(10) 0.0114(5) Uani 1 1 d . . . . .
C60 C 0.6313(2) 0.70405(7) 0.35735(10) 0.0115(5) Uani 1 1 d . . . . .
C64 C 0.6865(2) 0.74717(8) 0.34866(10) 0.0145(5) Uani 1 1 d . . . . .
H64 H 0.6409 0.7748 0.3551 0.017 Uiso 1 1 calc R . . . .
C65 C 0.8057(2) 0.75071(8) 0.33099(10) 0.0164(6) Uani 1 1 d . . . . .
H65 H 0.8438 0.7804 0.3272 0.020 Uiso 1 1 calc R . . . .
C66 C 0.8689(2) 0.71063(8) 0.31899(10) 0.0152(5) Uani 1 1 d . . . . .
H66 H 0.9504 0.7131 0.3062 0.018 Uiso 1 1 calc R . . . .
C67 C 0.8166(2) 0.66644(8) 0.32508(10) 0.0121(5) Uani 1 1 d . . . . .
C61 C 0.4989(2) 0.70402(8) 0.37587(11) 0.0150(5) Uani 1 1 d . . . . .
H61 H 0.4756 0.6709 0.3830 0.018 Uiso 1 1 calc R . . . .
C62 C 0.5038(3) 0.73125(8) 0.43392(11) 0.0226(6) Uani 1 1 d . . . . .
H62A H 0.5710 0.7177 0.4650 0.034 Uiso 1 1 calc GR . . . .
H62B H 0.4184 0.7294 0.4459 0.034 Uiso 1 1 calc GR . . . .
H62C H 0.5252 0.7640 0.4278 0.034 Uiso 1 1 calc GR . . . .
C63 C 0.3921(3) 0.72389(9) 0.32682(12) 0.0228(6) Uani 1 1 d . . . . .
H63A H 0.4106 0.7568 0.3204 0.034 Uiso 1 1 calc GR . . . .
H63B H 0.3068 0.7211 0.3387 0.034 Uiso 1 1 calc GR . . . .
H63C H 0.3908 0.7064 0.2900 0.034 Uiso 1 1 calc GR . . . .
C68 C 0.8801(2) 0.62444(8) 0.30154(11) 0.0173(6) Uani 1 1 d . . . . .
H68 H 0.8586 0.5961 0.3232 0.021 Uiso 1 1 calc R . . . .
C69 C 1.0292(3) 0.62797(9) 0.30911(13) 0.0286(7) Uani 1 1 d . . . . .
H69A H 1.0519 0.6528 0.2834 0.043 Uiso 1 1 calc GR . . . .
H69B H 1.0645 0.5982 0.2982 0.043 Uiso 1 1 calc GR . . . .
H69C H 1.0668 0.6352 0.3506 0.043 Uiso 1 1 calc GR . . . .
C70 C 0.8220(3) 0.61829(8) 0.23580(11) 0.0215(6) Uani 1 1 d . . . . .
H70A H 0.7263 0.6166 0.2304 0.032 Uiso 1 1 calc GR . . . .
H70B H 0.8555 0.5894 0.2213 0.032 Uiso 1 1 calc GR . . . .
H70C H 0.8468 0.6449 0.2135 0.032 Uiso 1 1 calc GR . . . .
C53 C 0.5368(3) 0.59775(8) 0.45812(11) 0.0181(6) Uani 1 1 d . . . . .
H53 H 0.5318 0.6322 0.4644 0.022 Uiso 1 1 calc R . . . .
C54 C 0.5605(3) 0.57435(9) 0.51904(12) 0.0290(7) Uani 1 1 d . . . . .
H54A H 0.4836 0.5787 0.5374 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.6373 0.5884 0.5443 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.5758 0.5409 0.5145 0.043 Uiso 1 1 calc GR . . . .
C55 C 0.4047(2) 0.58191(8) 0.42215(11) 0.0202(6) Uani 1 1 d . . . . .
H55A H 0.4076 0.5483 0.4145 0.030 Uiso 1 1 calc GR . . . .
H55B H 0.3867 0.5988 0.3844 0.030 Uiso 1 1 calc GR . . . .
H55C H 0.3354 0.5885 0.4446 0.030 Uiso 1 1 calc GR . . . .
C56 C 0.8177(3) 0.59935(8) 0.46891(11) 0.0199(6) Uani 1 1 d . . . . .
H56 H 0.8168 0.5776 0.5029 0.024 Uiso 1 1 calc R . . . .
C57 C 0.8215(3) 0.64883(8) 0.49537(12) 0.0233(6) Uani 1 1 d . . . . .
H57A H 0.9036 0.6531 0.5239 0.035 Uiso 1 1 calc GR . . . .
H57B H 0.7473 0.6530 0.5155 0.035 Uiso 1 1 calc GR . . . .
H57C H 0.8163 0.6719 0.4635 0.035 Uiso 1 1 calc GR . . . .
C58 C 0.9411(3) 0.58798(9) 0.44599(12) 0.0261(6) Uani 1 1 d . . . . .
H58A H 0.9605 0.6134 0.4204 0.039 Uiso 1 1 calc GR . . . .
H58B H 0.9286 0.5589 0.4232 0.039 Uiso 1 1 calc GR . . . .
H58C H 1.0143 0.5843 0.4795 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.6715(2) 0.52706(7) 0.39952(11) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.7456(3) 0.49192(8) 0.44383(11) 0.0214(6) Uani 1 1 d . . . . .
H38A H 0.6960 0.4845 0.4755 0.026 Uiso 1 1 calc R . . . .
H38B H 0.8334 0.5038 0.4621 0.026 Uiso 1 1 calc R . . . .
C39 C 0.7556(3) 0.44930(8) 0.40462(12) 0.0220(6) Uani 1 1 d . . . . .
H39A H 0.8378 0.4502 0.3888 0.026 Uiso 1 1 calc R . . . .
H39B H 0.7535 0.4201 0.4274 0.026 Uiso 1 1 calc R . . . .
C40 C 0.6366(3) 0.45237(8) 0.35429(11) 0.0186(6) Uani 1 1 d . . . . .
H40A H 0.6577 0.4404 0.3168 0.022 Uiso 1 1 calc R . . . .
H40B H 0.5621 0.4344 0.3639 0.022 Uiso 1 1 calc R . . . .
C36 C 0.6051(2) 0.50441(7) 0.34966(11) 0.0131(5) Uani 1 1 d . . . . .
C41 C 0.4581(2) 0.49077(7) 0.25786(10) 0.0127(5) Uani 1 1 d . . . . .
C42 C 0.3432(2) 0.46765(8) 0.26551(11) 0.0154(5) Uani 1 1 d . . . . .
C46 C 0.2776(3) 0.43985(8) 0.21933(11) 0.0192(6) Uani 1 1 d . . . . .
H46 H 0.1998 0.4241 0.2240 0.023 Uiso 1 1 calc R . . . .
C47 C 0.3234(3) 0.43470(8) 0.16709(11) 0.0201(6) Uani 1 1 d . . . . .
H47 H 0.2769 0.4160 0.1360 0.024 Uiso 1 1 calc R . . . .
C48 C 0.4373(3) 0.45699(8) 0.16045(11) 0.0193(6) Uani 1 1 d . . . . .
H48 H 0.4683 0.4535 0.1244 0.023 Uiso 1 1 calc R . . . .
C49 C 0.5080(2) 0.48464(8) 0.20551(11) 0.0157(6) Uani 1 1 d . . . . .
C43 C 0.2866(2) 0.47491(8) 0.32093(11) 0.0167(6) Uani 1 1 d . . . . .
H43 H 0.3610 0.4814 0.3545 0.020 Uiso 1 1 calc R . . . .
C44 C 0.2113(3) 0.43256(9) 0.33802(12) 0.0274(7) Uani 1 1 d . . . . .
H44A H 0.1325 0.4275 0.3077 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.1862 0.4383 0.3764 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.2673 0.4048 0.3408 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.1965(3) 0.51778(8) 0.31328(12) 0.0227(6) Uani 1 1 d . . . . .
H45A H 0.2444 0.5448 0.3023 0.034 Uiso 1 1 calc GR . . . .
H45B H 0.1674 0.5242 0.3507 0.034 Uiso 1 1 calc GR . . . .
H45C H 0.1201 0.5117 0.2820 0.034 Uiso 1 1 calc GR . . . .
C50 C 0.6331(3) 0.50742(8) 0.19571(11) 0.0190(6) Uani 1 1 d . . . . .
H50 H 0.6685 0.5266 0.2316 0.023 Uiso 1 1 calc R . . . .
C52 C 0.6069(3) 0.54001(9) 0.14230(11) 0.0237(6) Uani 1 1 d . . . . .
H52A H 0.5712 0.5221 0.1066 0.036 Uiso 1 1 calc GR . . . .
H52B H 0.6890 0.5549 0.1374 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.5438 0.5640 0.1486 0.036 Uiso 1 1 calc GR . . . .
C51 C 0.7374(3) 0.47083(9) 0.18838(13) 0.0286(7) Uani 1 1 d . . . . .
H51A H 0.7538 0.4505 0.2233 0.043 Uiso 1 1 calc GR . . . .
H51B H 0.8188 0.4867 0.1844 0.043 Uiso 1 1 calc GR . . . .
H51C H 0.7059 0.4521 0.1528 0.043 Uiso 1 1 calc GR . . . .


_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 1.776(2) . ?
Fe1 N2 1.9866(18) . ?
Fe1 N1 1.9640(18) . ?
Fe2 N6 1.769(2) . ?
Fe2 N5 1.9901(19) . ?
Fe2 N4 1.9714(18) . ?
P1 N2 1.6230(19) . ?
P1 C18 1.845(2) . ?
P1 C21 1.835(2) . ?
P1 C2 1.758(2) . ?
P2 N5 1.6226(19) . ?
P2 C53 1.848(3) . ?
P2 C56 1.823(3) . ?
P2 C37 1.760(2) . ?
N3 N6 1.186(3) . ?
N2 C24 1.445(3) . ?
N1 C1 1.355(3) . ?
N1 C6 1.442(3) . ?
N5 C59 1.452(3) . ?
N4 C36 1.345(3) . ?
N4 C41 1.443(3) . ?
C24 C32 1.408(3) . ?
C24 C25 1.412(3) . ?
C32 C31 1.397(3) . ?
C32 C33 1.517(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.372(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C25 1.394(3) . ?
C25 C26 1.527(3) . ?
C33 H33 1.0000 . ?
C33 C35 1.529(3) . ?
C33 C34 1.538(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.533(3) . ?
C26 C28 1.530(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C20 1.525(3) . ?
C18 C19 1.535(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C23 1.534(3) . ?
C21 C22 1.538(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 C3 1.529(3) . ?
C2 C1 1.373(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C1 1.521(3) . ?
C6 C7 1.412(3) . ?
C6 C14 1.401(3) . ?
C7 C11 1.396(3) . ?
C7 C8 1.514(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(3) . ?
C14 C15 1.520(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.533(3) . ?
C8 C10 1.527(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.527(3) . ?
C15 C17 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C59 C60 1.414(3) . ?
C59 C67 1.411(3) . ?
C60 C64 1.393(3) . ?
C60 C61 1.516(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(3) . ?
C67 C68 1.521(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.537(3) . ?
C61 C63 1.534(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.531(3) . ?
C68 C70 1.526(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.529(3) . ?
C53 C55 1.531(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.541(3) . ?
C56 C58 1.513(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C37 C38 1.531(3) . ?
C37 C36 1.382(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.533(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.527(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C36 1.527(3) . ?
C41 C42 1.407(3) . ?
C41 C49 1.408(3) . ?
C42 C46 1.397(3) . ?
C42 C43 1.514(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(3) . ?
C49 C50 1.510(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.535(3) . ?
C43 C45 1.535(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C52 1.525(3) . ?
C50 C51 1.541(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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 N2 121.30(8) . . ?
N3 Fe1 N1 135.07(8) . . ?
N1 Fe1 N2 103.52(8) . . ?
N6 Fe2 N5 121.36(8) . . ?
N6 Fe2 N4 133.81(9) . . ?
N4 Fe2 N5 104.80(8) . . ?
N2 P1 C18 111.79(10) . . ?
N2 P1 C21 116.39(11) . . ?
N2 P1 C2 109.27(10) . . ?
C21 P1 C18 102.72(11) . . ?
C2 P1 C18 108.87(11) . . ?
C2 P1 C21 107.42(11) . . ?
N5 P2 C53 111.29(11) . . ?
N5 P2 C56 116.24(11) . . ?
N5 P2 C37 110.26(10) . . ?
C56 P2 C53 103.59(12) . . ?
C37 P2 C53 108.67(11) . . ?
C37 P2 C56 106.34(12) . . ?
N6 N3 Fe1 176.88(19) . . ?
N3 N6 Fe2 178.11(19) . . ?
P1 N2 Fe1 116.53(10) . . ?
C24 N2 Fe1 119.81(14) . . ?
C24 N2 P1 123.14(15) . . ?
C1 N1 Fe1 121.39(15) . . ?
C1 N1 C6 117.26(18) . . ?
C6 N1 Fe1 120.32(14) . . ?
P2 N5 Fe2 115.23(10) . . ?
C59 N5 Fe2 118.49(14) . . ?
C59 N5 P2 126.03(16) . . ?
C36 N4 Fe2 120.77(15) . . ?
C36 N4 C41 118.00(18) . . ?
C41 N4 Fe2 119.99(14) . . ?
C32 C24 N2 121.0(2) . . ?
C32 C24 C25 120.4(2) . . ?
C25 C24 N2 118.56(19) . . ?
C24 C32 C33 122.9(2) . . ?
C31 C32 C24 118.4(2) . . ?
C31 C32 C33 118.7(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C25 121.4(2) . . ?
C25 C29 H29 119.3 . . ?
C24 C25 C26 121.2(2) . . ?
C29 C25 C24 118.2(2) . . ?
C29 C25 C26 120.4(2) . . ?
C32 C33 H33 107.8 . . ?
C32 C33 C35 110.5(2) . . ?
C32 C33 C34 112.6(2) . . ?
C35 C33 H33 107.8 . . ?
C35 C33 C34 110.23(19) . . ?
C34 C33 H33 107.8 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C26 H26 107.9 . . ?
C25 C26 C27 109.99(19) . . ?
C25 C26 C28 114.18(19) . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C28 C26 C27 108.7(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C18 H18 107.8 . . ?
C20 C18 P1 111.59(16) . . ?
C20 C18 H18 107.8 . . ?
C20 C18 C19 109.5(2) . . ?
C19 C18 P1 112.30(16) . . ?
C19 C18 H18 107.8 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C21 H21 105.8 . . ?
C23 C21 P1 114.37(17) . . ?
C23 C21 H21 105.8 . . ?
C23 C21 C22 110.0(2) . . ?
C22 C21 P1 114.24(17) . . ?
C22 C21 H21 105.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C2 P1 122.45(17) . . ?
C1 C2 P1 126.15(17) . . ?
C1 C2 C3 111.08(19) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C2 C3 C4 103.09(19) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 C3 105.66(19) . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
C4 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C1 C5 C4 104.52(19) . . ?
C1 C5 H5A 110.8 . . ?
C1 C5 H5B 110.8 . . ?
N1 C1 C2 129.2(2) . . ?
N1 C1 C5 120.8(2) . . ?
C2 C1 C5 109.9(2) . . ?
C7 C6 N1 119.7(2) . . ?
C14 C6 N1 119.7(2) . . ?
C14 C6 C7 120.6(2) . . ?
C6 C7 C8 120.8(2) . . ?
C11 C7 C6 118.4(2) . . ?
C11 C7 C8 120.8(2) . . ?
C7 C11 H11 119.3 . . ?
C12 C11 C7 121.5(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(2) . . ?
C14 C13 H13 119.4 . . ?
C6 C14 C13 118.6(2) . . ?
C6 C14 C15 122.0(2) . . ?
C13 C14 C15 119.5(2) . . ?
C7 C8 H8 107.3 . . ?
C7 C8 C9 110.5(2) . . ?
C7 C8 C10 113.6(2) . . ?
C9 C8 H8 107.3 . . ?
C10 C8 H8 107.3 . . ?
C10 C8 C9 110.7(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C15 H15 107.8 . . ?
C14 C15 C16 111.73(19) . . ?
C14 C15 C17 110.9(2) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C60 C59 N5 121.0(2) . . ?
C67 C59 N5 119.13(19) . . ?
C67 C59 C60 119.7(2) . . ?
C59 C60 C61 123.7(2) . . ?
C64 C60 C59 118.8(2) . . ?
C64 C60 C61 117.5(2) . . ?
C60 C64 H64 119.2 . . ?
C65 C64 C60 121.7(2) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.1(2) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.8(2) . . ?
C67 C66 H66 119.1 . . ?
C59 C67 C68 122.5(2) . . ?
C66 C67 C59 118.6(2) . . ?
C66 C67 C68 118.6(2) . . ?
C60 C61 H61 108.0 . . ?
C60 C61 C62 111.1(2) . . ?
C60 C61 C63 111.3(2) . . ?
C62 C61 H61 108.0 . . ?
C63 C61 H61 108.0 . . ?
C63 C61 C62 110.4(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C67 C68 H68 108.3 . . ?
C67 C68 C69 114.0(2) . . ?
C67 C68 C70 109.0(2) . . ?
C69 C68 H68 108.3 . . ?
C70 C68 H68 108.3 . . ?
C70 C68 C69 108.8(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P2 C53 H53 107.7 . . ?
C54 C53 P2 113.77(19) . . ?
C54 C53 H53 107.7 . . ?
C54 C53 C55 109.6(2) . . ?
C55 C53 P2 110.02(17) . . ?
C55 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
P2 C56 H56 105.7 . . ?
C57 C56 P2 113.49(18) . . ?
C57 C56 H56 105.7 . . ?
C58 C56 P2 113.42(18) . . ?
C58 C56 H56 105.7 . . ?
C58 C56 C57 112.0(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C38 C37 P2 122.05(18) . . ?
C36 C37 P2 127.28(18) . . ?
C36 C37 C38 110.53(19) . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C37 C38 C39 102.5(2) . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 C38 105.3(2) . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C36 C40 C39 103.98(19) . . ?
C36 C40 H40A 111.0 . . ?
C36 C40 H40B 111.0 . . ?
N4 C36 C37 128.6(2) . . ?
N4 C36 C40 121.9(2) . . ?
C37 C36 C40 109.5(2) . . ?
C42 C41 N4 119.8(2) . . ?
C42 C41 C49 120.5(2) . . ?
C49 C41 N4 119.7(2) . . ?
C41 C42 C43 121.0(2) . . ?
C46 C42 C41 118.6(2) . . ?
C46 C42 C43 120.3(2) . . ?
C42 C46 H46 119.3 . . ?
C47 C46 C42 121.4(2) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(2) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(2) . . ?
C49 C48 H48 119.2 . . ?
C41 C49 C50 122.7(2) . . ?
C48 C49 C41 118.4(2) . . ?
C48 C49 C50 118.9(2) . . ?
C42 C43 H43 107.8 . . ?
C42 C43 C44 113.8(2) . . ?
C42 C43 C45 109.9(2) . . ?
C44 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C45 C43 C44 109.4(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C50 H50 107.9 . . ?
C49 C50 C52 110.9(2) . . ?
C49 C50 C51 111.5(2) . . ?
C52 C50 H50 107.9 . . ?
C52 C50 C51 110.6(2) . . ?
C51 C50 H50 107.9 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C24 C32 84.8(2) . . . . ?
Fe1 N2 C24 C25 -93.1(2) . . . . ?
Fe1 N1 C1 C2 14.5(3) . . . . ?
Fe1 N1 C1 C5 -167.15(16) . . . . ?
Fe1 N1 C6 C7 -107.5(2) . . . . ?
Fe1 N1 C6 C14 71.0(2) . . . . ?
Fe2 N5 C59 C60 84.3(2) . . . . ?
Fe2 N5 C59 C67 -90.7(2) . . . . ?
Fe2 N4 C36 C37 16.8(3) . . . . ?
Fe2 N4 C36 C40 -164.23(17) . . . . ?
Fe2 N4 C41 C42 -109.0(2) . . . . ?
Fe2 N4 C41 C49 68.6(3) . . . . ?
P1 N2 C24 C32 -86.6(2) . . . . ?
P1 N2 C24 C25 95.5(2) . . . . ?
P1 C2 C3 C4 -171.79(17) . . . . ?
P1 C2 C1 N1 4.9(4) . . . . ?
P1 C2 C1 C5 -173.52(17) . . . . ?
P2 N5 C59 C60 -89.7(3) . . . . ?
P2 N5 C59 C67 95.3(2) . . . . ?
P2 C37 C38 C39 -163.55(18) . . . . ?
P2 C37 C36 N4 -0.9(4) . . . . ?
P2 C37 C36 C40 -179.90(19) . . . . ?
N2 P1 C18 C20 59.21(19) . . . . ?
N2 P1 C18 C19 -177.41(16) . . . . ?
N2 P1 C21 C23 -59.5(2) . . . . ?
N2 P1 C21 C22 68.5(2) . . . . ?
N2 P1 C2 C3 151.95(18) . . . . ?
N2 P1 C2 C1 -35.2(2) . . . . ?
N2 C24 C32 C31 175.6(2) . . . . ?
N2 C24 C32 C33 -7.9(3) . . . . ?
N2 C24 C25 C29 -174.5(2) . . . . ?
N2 C24 C25 C26 9.9(3) . . . . ?
N1 C6 C7 C11 178.7(2) . . . . ?
N1 C6 C7 C8 1.0(3) . . . . ?
N1 C6 C14 C13 -178.9(2) . . . . ?
N1 C6 C14 C15 1.1(3) . . . . ?
N5 P2 C53 C54 -173.79(17) . . . . ?
N5 P2 C53 C55 62.74(18) . . . . ?
N5 P2 C56 C57 65.6(2) . . . . ?
N5 P2 C56 C58 -63.7(2) . . . . ?
N5 P2 C37 C38 153.7(2) . . . . ?
N5 P2 C37 C36 -30.8(3) . . . . ?
N5 C59 C60 C64 -179.0(2) . . . . ?
N5 C59 C60 C61 -0.6(3) . . . . ?
N5 C59 C67 C66 -178.9(2) . . . . ?
N5 C59 C67 C68 7.7(3) . . . . ?
N4 C41 C42 C46 175.4(2) . . . . ?
N4 C41 C42 C43 -0.9(3) . . . . ?
N4 C41 C49 C48 -174.4(2) . . . . ?
N4 C41 C49 C50 4.4(3) . . . . ?
C24 C32 C31 C30 0.4(4) . . . . ?
C24 C32 C33 C35 -109.8(2) . . . . ?
C24 C32 C33 C34 126.4(2) . . . . ?
C24 C25 C26 C27 82.2(3) . . . . ?
C24 C25 C26 C28 -155.3(2) . . . . ?
C32 C24 C25 C29 7.6(3) . . . . ?
C32 C24 C25 C26 -167.9(2) . . . . ?
C32 C31 C30 C29 4.8(4) . . . . ?
C31 C32 C33 C35 66.7(3) . . . . ?
C31 C32 C33 C34 -57.1(3) . . . . ?
C31 C30 C29 C25 -3.7(4) . . . . ?
C30 C29 C25 C24 -2.4(4) . . . . ?
C30 C29 C25 C26 173.1(2) . . . . ?
C29 C25 C26 C27 -93.2(3) . . . . ?
C29 C25 C26 C28 29.3(3) . . . . ?
C25 C24 C32 C31 -6.6(3) . . . . ?
C25 C24 C32 C33 169.9(2) . . . . ?
C33 C32 C31 C30 -176.3(2) . . . . ?
C18 P1 N2 Fe1 -79.39(13) . . . . ?
C18 P1 N2 C24 92.26(19) . . . . ?
C18 P1 C21 C23 177.99(17) . . . . ?
C18 P1 C21 C22 -54.0(2) . . . . ?
C18 P1 C2 C3 -85.7(2) . . . . ?
C18 P1 C2 C1 87.1(2) . . . . ?
C21 P1 N2 Fe1 163.03(10) . . . . ?
C21 P1 N2 C24 -25.3(2) . . . . ?
C21 P1 C18 C20 -175.28(16) . . . . ?
C21 P1 C18 C19 -51.9(2) . . . . ?
C21 P1 C2 C3 24.9(2) . . . . ?
C21 P1 C2 C1 -162.3(2) . . . . ?
C2 P1 N2 Fe1 41.19(14) . . . . ?
C2 P1 N2 C24 -147.16(17) . . . . ?
C2 P1 C18 C20 -61.60(19) . . . . ?
C2 P1 C18 C19 61.8(2) . . . . ?
C2 P1 C21 C23 63.3(2) . . . . ?
C2 P1 C21 C22 -168.72(18) . . . . ?
C2 C3 C4 C5 -22.8(2) . . . . ?
C3 C2 C1 N1 178.4(2) . . . . ?
C3 C2 C1 C5 0.0(3) . . . . ?
C3 C4 C5 C1 23.1(2) . . . . ?
C4 C5 C1 N1 166.7(2) . . . . ?
C4 C5 C1 C2 -14.7(3) . . . . ?
C1 N1 C6 C7 84.0(3) . . . . ?
C1 N1 C6 C14 -97.5(2) . . . . ?
C1 C2 C3 C4 14.4(3) . . . . ?
C6 N1 C1 C2 -177.0(2) . . . . ?
C6 N1 C1 C5 1.3(3) . . . . ?
C6 C7 C11 C12 0.4(3) . . . . ?
C6 C7 C8 C9 89.8(3) . . . . ?
C6 C7 C8 C10 -145.1(2) . . . . ?
C6 C14 C15 C16 120.1(2) . . . . ?
C6 C14 C15 C17 -115.9(2) . . . . ?
C7 C6 C14 C13 -0.4(3) . . . . ?
C7 C6 C14 C15 179.6(2) . . . . ?
C7 C11 C12 C13 -0.8(4) . . . . ?
C11 C7 C8 C9 -87.9(3) . . . . ?
C11 C7 C8 C10 37.2(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C6 0.0(3) . . . . ?
C12 C13 C14 C15 180.0(2) . . . . ?
C13 C14 C15 C16 -59.8(3) . . . . ?
C13 C14 C15 C17 64.1(3) . . . . ?
C14 C6 C7 C11 0.2(3) . . . . ?
C14 C6 C7 C8 -177.5(2) . . . . ?
C8 C7 C11 C12 178.2(2) . . . . ?
C59 C60 C64 C65 -0.5(4) . . . . ?
C59 C60 C61 C62 123.6(2) . . . . ?
C59 C60 C61 C63 -112.9(2) . . . . ?
C59 C67 C68 C69 -150.6(2) . . . . ?
C59 C67 C68 C70 87.6(3) . . . . ?
C60 C59 C67 C66 6.0(3) . . . . ?
C60 C59 C67 C68 -167.4(2) . . . . ?
C60 C64 C65 C66 3.1(4) . . . . ?
C64 C60 C61 C62 -57.9(3) . . . . ?
C64 C60 C61 C63 65.6(3) . . . . ?
C64 C65 C66 C67 -1.0(4) . . . . ?
C65 C66 C67 C59 -3.5(4) . . . . ?
C65 C66 C67 C68 170.1(2) . . . . ?
C66 C67 C68 C69 36.0(3) . . . . ?
C66 C67 C68 C70 -85.7(3) . . . . ?
C67 C59 C60 C64 -4.0(3) . . . . ?
C67 C59 C60 C61 174.4(2) . . . . ?
C61 C60 C64 C65 -179.1(2) . . . . ?
C53 P2 N5 Fe2 -81.07(13) . . . . ?
C53 P2 N5 C59 93.1(2) . . . . ?
C53 P2 C56 C57 -56.8(2) . . . . ?
C53 P2 C56 C58 173.88(18) . . . . ?
C53 P2 C37 C38 -84.1(2) . . . . ?
C53 P2 C37 C36 91.4(2) . . . . ?
C56 P2 N5 Fe2 160.69(11) . . . . ?
C56 P2 N5 C59 -25.1(2) . . . . ?
C56 P2 C53 C54 -48.2(2) . . . . ?
C56 P2 C53 C55 -171.64(16) . . . . ?
C56 P2 C37 C38 26.9(2) . . . . ?
C56 P2 C37 C36 -157.6(2) . . . . ?
C37 P2 N5 Fe2 39.60(15) . . . . ?
C37 P2 N5 C59 -146.21(19) . . . . ?
C37 P2 C53 C54 64.6(2) . . . . ?
C37 P2 C53 C55 -58.86(19) . . . . ?
C37 P2 C56 C57 -171.23(18) . . . . ?
C37 P2 C56 C58 59.4(2) . . . . ?
C37 C38 C39 C40 -28.2(3) . . . . ?
C38 C37 C36 N4 175.1(2) . . . . ?
C38 C37 C36 C40 -4.0(3) . . . . ?
C38 C39 C40 C36 26.3(3) . . . . ?
C39 C40 C36 N4 166.7(2) . . . . ?
C39 C40 C36 C37 -14.2(3) . . . . ?
C36 N4 C41 C42 83.6(3) . . . . ?
C36 N4 C41 C49 -98.9(3) . . . . ?
C36 C37 C38 C39 20.3(3) . . . . ?
C41 N4 C36 C37 -175.8(2) . . . . ?
C41 N4 C36 C40 3.1(3) . . . . ?
C41 C42 C46 C47 0.2(3) . . . . ?
C41 C42 C43 C44 -150.6(2) . . . . ?
C41 C42 C43 C45 86.3(3) . . . . ?
C41 C49 C50 C52 -118.8(2) . . . . ?
C41 C49 C50 C51 117.5(3) . . . . ?
C42 C41 C49 C48 3.1(3) . . . . ?
C42 C41 C49 C50 -178.1(2) . . . . ?
C42 C46 C47 C48 0.8(4) . . . . ?
C46 C42 C43 C44 33.2(3) . . . . ?
C46 C42 C43 C45 -89.9(3) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
C47 C48 C49 C41 -2.2(3) . . . . ?
C47 C48 C49 C50 179.0(2) . . . . ?
C48 C49 C50 C52 60.0(3) . . . . ?
C48 C49 C50 C51 -63.7(3) . . . . ?
C49 C41 C42 C46 -2.1(3) . . . . ?
C49 C41 C42 C43 -178.4(2) . . . . ?
C43 C42 C46 C47 176.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method n-pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1189
_database_code_depnum_ccdc_archive 'CCDC 1476073'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C54 H76 Br2 Fe2 N4 P2)'
_chemical_formula_sum            'C27 H38 Br Fe N2 P'
_chemical_formula_weight         557.32
_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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.121(3)
_cell_length_b                   15.896(4)
_cell_length_c                   16.706(4)
_cell_angle_alpha                90.837(4)
_cell_angle_beta                 109.446(4)
_cell_angle_gamma                101.917(4)
_cell_volume                     3201.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.7452.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.518
_diffrn_reflns_theta_min         1.298
_diffrn_ambient_temperature      90.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                6855
_reflns_number_total             13084
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         13084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(C28) = Uanis(C32) = Uanis(C31) = Uanis(C30)
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C1)
3.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C14(H14), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C31(H31A,H31B), C4(H4A,H4B), C32(H32A,H32B), C30(H30A,H30B),
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10), C38(H38), C23(H23), C25(H25), C24(H24), C36(H36),
 C52(H52), C37(H37), C51(H51), C50(H50)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C46(H46A,H46C,H46B), C22(H22A,H22B,H22C), C45(H45A,H45B,
 H45C), C19(H19A,H19B,H19C), C42(H42A,H42B,H42C), C54(H54A,H54B,H54C), C40(H40A,
 H40B,H40C), C8(H8A,H8B,H8C), C018(H01A,H01C,H01B), C27(H27A,H27B,H27C),
 C16(H16A,H16B,H16C), C43(H43A,H43B,H43C), C35(H35A,H35B,H35C), C18(H18A,H18B,
 H18C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.48074(7) 0.89599(4) 0.44843(4) 0.0287(2) Uani 1 1 d . . . . .
Br2 Br 0.47799(7) 0.39544(4) 1.03829(4) 0.0314(2) Uani 1 1 d . . . . .
Fe1 Fe 0.50909(8) 0.95221(6) 0.59892(6) 0.0223(2) Uani 1 1 d . . . . .
Fe2 Fe 0.50958(9) 0.45189(6) 0.90554(6) 0.0264(3) Uani 1 1 d . . . . .
P1 P 0.41775(17) 0.90245(13) 0.74421(12) 0.0312(5) Uani 1 1 d . . . . .
P2 P 0.42758(17) 0.40256(13) 0.71148(12) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.6371(5) 0.9185(4) 0.6846(3) 0.0255(13) Uani 1 1 d . . . . .
N3 N 0.6422(5) 0.4192(4) 0.8912(4) 0.0334(15) Uani 1 1 d . . . . .
N2 N 0.3835(5) 0.9036(4) 0.6402(4) 0.0288(14) Uani 1 1 d . . . . .
N4 N 0.3879(5) 0.4038(4) 0.7960(4) 0.0319(14) Uani 1 1 d . . . . .
C6 C 0.7372(6) 0.9205(5) 0.6657(4) 0.0280(16) Uani 1 1 d . . . . .
C39 C 0.8214(7) 0.5023(5) 0.9881(5) 0.0350(18) Uani 1 1 d . . . . .
C21 C 0.1931(6) 0.9102(5) 0.5491(5) 0.0328(18) Uani 1 1 d . . . . .
C5 C 0.7302(7) 0.8544(5) 0.8210(5) 0.0337(8) Uani 1 1 d . . . . .
H5A H 0.7624 0.8194 0.7905 0.040 Uiso 1 1 calc R . . . .
H5B H 0.7889 0.9041 0.8545 0.040 Uiso 1 1 calc R . . . .
C1 C 0.6306(7) 0.8858(5) 0.7566(5) 0.0337(8) Uani 1 1 d . . . . .
C13 C 0.6655(7) 0.7658(5) 0.6020(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.6484 0.7471 0.6526 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.6912 0.7206 0.5787 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.5986 0.7765 0.5589 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.8213(6) 0.9982(5) 0.6876(5) 0.0344(18) Uani 1 1 d . . . . .
C33 C 0.7401(7) 0.4248(5) 0.9637(5) 0.0329(18) Uani 1 1 d . . . . .
C28 C 0.6408(7) 0.3867(5) 0.8166(5) 0.0375(9) Uani 1 1 d . . . . .
C46 C 0.5231(7) 0.5788(5) 0.7374(5) 0.039(2) Uani 1 1 d . . . . .
H46A H 0.5066 0.5752 0.7905 0.059 Uiso 1 1 calc GR . . . .
H46C H 0.5199 0.6362 0.7176 0.059 Uiso 1 1 calc GR . . . .
H46B H 0.5975 0.5689 0.7476 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.7556(7) 0.8483(5) 0.6262(5) 0.0329(18) Uani 1 1 d . . . . .
C22 C 0.2130(6) 1.0012(5) 0.5835(5) 0.0377(19) Uani 1 1 d . . . . .
H22A H 0.2040 1.0023 0.6394 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.1596 1.0298 0.5443 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.2886 1.0315 0.5893 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.9181(7) 0.9996(6) 0.6711(5) 0.0390(19) Uani 1 1 d . . . . .
H9 H 0.9756 1.0506 0.6872 0.047 Uiso 1 1 calc R . . . .
C31 C 0.6955(7) 0.3013(5) 0.7240(5) 0.0375(9) Uani 1 1 d . . . . .
H31A H 0.6711 0.2402 0.7335 0.045 Uiso 1 1 calc R . . . .
H31B H 0.7517 0.3054 0.6960 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5464(7) 0.8748(5) 0.7884(5) 0.0337(8) Uani 1 1 d . . . . .
C45 C 0.4697(7) 0.5148(6) 0.5875(5) 0.044(2) Uani 1 1 d . . . . .
H45A H 0.5395 0.4963 0.5984 0.067 Uiso 1 1 calc GR . . . .
H45B H 0.4786 0.5742 0.5714 0.067 Uiso 1 1 calc GR . . . .
H45C H 0.4108 0.4766 0.5412 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.6808(7) 0.8009(5) 0.8778(5) 0.0337(8) Uani 1 1 d . . . . .
H4A H 0.7351 0.8064 0.9364 0.040 Uiso 1 1 calc R . . . .
H4B H 0.6568 0.7393 0.8556 0.040 Uiso 1 1 calc R . . . .
C34 C 0.7560(8) 0.3505(5) 1.0127(5) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.5614(7) 0.3793(5) 0.7405(5) 0.0375(9) Uani 1 1 d . . . . .
C19 C 0.3048(7) 0.7341(5) 0.7547(6) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.2579 0.7214 0.6945 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.2692 0.6985 0.7896 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.3772 0.7213 0.7627 0.067 Uiso 1 1 calc GR . . . .
C42 C 0.3132(8) 0.2335(5) 0.6348(6) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.3825 0.2206 0.6720 0.073 Uiso 1 1 calc GR . . . .
H42B H 0.2875 0.1983 0.5802 0.073 Uiso 1 1 calc GR . . . .
H42C H 0.2568 0.2202 0.6620 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.2787(6) 0.8630(5) 0.5783(5) 0.0321(18) Uani 1 1 d . . . . .
C41 C 0.3329(7) 0.3286(5) 0.6195(5) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.3692 0.3343 0.5752 0.048 Uiso 1 1 calc R . . . .
C54 C 0.2198(7) 0.5073(5) 0.7555(6) 0.040(2) Uani 1 1 d . . . . .
H54A H 0.2942 0.5363 0.7935 0.060 Uiso 1 1 calc GR . . . .
H54B H 0.1650 0.5362 0.7645 0.060 Uiso 1 1 calc GR . . . .
H54C H 0.2165 0.5096 0.6962 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.8512(7) 0.8536(6) 0.6109(5) 0.0374(19) Uani 1 1 d . . . . .
H11 H 0.8626 0.8043 0.5851 0.045 Uiso 1 1 calc R . . . .
C44 C 0.4382(7) 0.5106(5) 0.6700(5) 0.0346(18) Uani 1 1 d . . . . .
H44 H 0.3643 0.5258 0.6562 0.042 Uiso 1 1 calc R . . . .
C53 C 0.1955(7) 0.4161(5) 0.7743(5) 0.038(2) Uani 1 1 d . . . . .
C47 C 0.2783(7) 0.3659(5) 0.7948(5) 0.0347(18) Uani 1 1 d . . . . .
C26 C 0.2614(7) 0.7802(5) 0.5409(5) 0.0355(18) Uani 1 1 d . . . . .
C40 C 0.8062(7) 0.5810(5) 0.9384(5) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.7968 0.5663 0.8788 0.060 Uiso 1 1 calc GR . . . .
H40B H 0.8717 0.6281 0.9633 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.7404 0.5991 0.9412 0.060 Uiso 1 1 calc GR . . . .
C8 C 0.8049(7) 1.0775(5) 0.7283(6) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.7630 1.1092 0.6839 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.8773 1.1147 0.7605 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.7637 1.0601 0.7670 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.4284(8) 1.0111(5) 0.7938(5) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.3558 1.0276 0.7670 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7418(7) 0.3575(5) 0.8071(5) 0.0375(9) Uani 1 1 d . . . . .
H32A H 0.7994 0.4079 0.8051 0.045 Uiso 1 1 calc R . . . .
H32B H 0.7746 0.3245 0.8551 0.045 Uiso 1 1 calc R . . . .
C018 C 0.5183(7) 1.0781(5) 0.7747(5) 0.040(2) Uani 1 1 d . . . . .
H01A H 0.5912 1.0657 0.8037 0.060 Uiso 1 1 calc GR . . . .
H01C H 0.5176 1.1360 0.7951 0.060 Uiso 1 1 calc GR . . . .
H01B H 0.5034 1.0753 0.7131 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.3539(8) 0.7303(5) 0.5625(6) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.3838 0.7314 0.5159 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.3239 0.6704 0.5701 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.4132 0.7572 0.6152 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.3201(7) 0.8284(5) 0.7813(6) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.3532 0.8347 0.8450 0.051 Uiso 1 1 calc R . . . .
C16 C 0.4547(9) 1.0163(7) 0.8920(6) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.3912 0.9825 0.9046 0.090 Uiso 1 1 calc GR . . . .
H16B H 0.4690 1.0767 0.9141 0.090 Uiso 1 1 calc GR . . . .
H16C H 0.5203 0.9930 0.9192 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.9331(8) 0.9287(6) 0.6318(5) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.9991 0.9314 0.6191 0.054 Uiso 1 1 calc R . . . .
C38 C 0.9164(7) 0.5071(6) 1.0581(5) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.9719 0.5592 1.0733 0.052 Uiso 1 1 calc R . . . .
C30 C 0.5951(7) 0.3370(5) 0.6688(5) 0.0375(9) Uani 1 1 d . . . . .
H30A H 0.5340 0.2902 0.6326 0.045 Uiso 1 1 calc R . . . .
H30B H 0.6171 0.3806 0.6324 0.045 Uiso 1 1 calc R . . . .
C23 C 0.0929(7) 0.8698(6) 0.4899(6) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.0342 0.8994 0.4739 0.055 Uiso 1 1 calc R . . . .
C3 C 0.5817(7) 0.8374(5) 0.8766(5) 0.0337(8) Uani 1 1 d . . . . .
H3A H 0.6031 0.8833 0.9236 0.040 Uiso 1 1 calc R . . . .
H3B H 0.5210 0.7916 0.8816 0.040 Uiso 1 1 calc R . . . .
C43 C 0.2172(7) 0.3541(6) 0.5774(5) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.1777 0.3497 0.6183 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.1726 0.3149 0.5264 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.2297 0.4136 0.5617 0.073 Uiso 1 1 calc GR . . . .
C48 C 0.2542(8) 0.2836(6) 0.8188(6) 0.048(2) Uani 1 1 d . . . . .
C35 C 0.6675(8) 0.2695(5) 0.9859(6) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.5952 0.2833 0.9769 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.6818 0.2297 1.0305 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.6672 0.2425 0.9328 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.1600(8) 0.7441(6) 0.4785(6) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.1485 0.6878 0.4524 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0752(8) 0.7881(6) 0.4531(6) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.0059 0.7620 0.4111 0.065 Uiso 1 1 calc R . . . .
C36 C 0.8546(8) 0.3605(7) 1.0831(6) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.8679 0.3127 1.1154 0.058 Uiso 1 1 calc R . . . .
C52 C 0.0880(8) 0.3779(6) 0.7708(6) 0.051(2) Uani 1 1 d . . . . .
H52 H 0.0325 0.4106 0.7551 0.061 Uiso 1 1 calc R . . . .
C37 C 0.9327(8) 0.4378(6) 1.1068(6) 0.048(2) Uani 1 1 d . . . . .
H37 H 0.9971 0.4434 1.1561 0.057 Uiso 1 1 calc R . . . .
C51 C 0.0609(9) 0.2955(6) 0.7893(7) 0.062(3) Uani 1 1 d . . . . .
H51 H -0.0130 0.2697 0.7852 0.074 Uiso 1 1 calc R . . . .
C18 C 0.2024(8) 0.8550(6) 0.7589(7) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.2142 0.9147 0.7818 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.1555 0.8165 0.7844 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.1658 0.8500 0.6969 0.084 Uiso 1 1 calc GR . . . .
C49 C 0.3427(8) 0.2305(5) 0.8504(6) 0.051(2) Uani 1 1 d . . . . .
H49A H 0.4100 0.2591 0.8397 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.3148 0.1727 0.8201 0.077 Uiso 1 1 calc GR . . . .
H49C H 0.3600 0.2259 0.9118 0.077 Uiso 1 1 calc GR . . . .
C50 C 0.1472(9) 0.2475(6) 0.8155(7) 0.062(3) Uani 1 1 d . . . . .
H50 H 0.1302 0.1903 0.8307 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.5361(13) . ?
Br1 Fe1 2.5415(13) 2_676 ?
Br2 Fe2 2.5322(13) . ?
Br2 Fe2 2.5426(13) 2_667 ?
Fe1 Br1 2.5415(13) 2_676 ?
Fe1 N1 1.988(6) . ?
Fe1 N2 2.009(6) . ?
Fe2 Br2 2.5426(13) 2_667 ?
Fe2 N3 2.001(6) . ?
Fe2 N4 1.998(6) . ?
P1 N2 1.645(6) . ?
P1 C2 1.753(8) . ?
P1 C14 1.863(8) . ?
P1 C17 1.827(8) . ?
P2 N4 1.661(6) . ?
P2 C29 1.777(8) . ?
P2 C41 1.833(8) . ?
P2 C44 1.857(8) . ?
N1 C6 1.444(9) . ?
N1 C1 1.339(9) . ?
N3 C33 1.427(10) . ?
N3 C28 1.335(10) . ?
N2 C20 1.429(10) . ?
N4 C47 1.433(11) . ?
C6 C7 1.426(11) . ?
C6 C12 1.418(10) . ?
C39 C33 1.406(11) . ?
C39 C40 1.522(12) . ?
C39 C38 1.384(12) . ?
C21 C22 1.486(11) . ?
C21 C20 1.434(10) . ?
C21 C23 1.374(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C1 1.570(10) . ?
C5 C4 1.498(10) . ?
C1 C2 1.358(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.519(11) . ?
C7 C9 1.383(11) . ?
C7 C8 1.511(11) . ?
C33 C34 1.457(11) . ?
C28 C29 1.334(11) . ?
C28 C32 1.545(11) . ?
C46 H46A 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C44 1.521(12) . ?
C12 C11 1.348(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.377(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.508(11) . ?
C31 C30 1.557(11) . ?
C2 C3 1.557(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.564(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.524(11) . ?
C34 C35 1.492(12) . ?
C34 C36 1.407(13) . ?
C29 C30 1.592(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.510(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.520(12) . ?
C20 C26 1.390(11) . ?
C41 H41 1.0000 . ?
C41 C43 1.587(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C53 1.479(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(12) . ?
C44 H44 1.0000 . ?
C53 C47 1.433(11) . ?
C53 C52 1.397(12) . ?
C47 C48 1.379(12) . ?
C26 C27 1.532(11) . ?
C26 C25 1.389(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C018 1.539(12) . ?
C14 C16 1.558(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C018 H01A 0.9800 . ?
C018 H01C 0.9800 . ?
C018 H01B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.610(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.390(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.368(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 C49 1.532(12) . ?
C48 C50 1.385(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(13) . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.383(13) . ?
C52 H52 0.9500 . ?
C52 C51 1.354(13) . ?
C37 H37 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.446(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 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
Fe1 Br1 Fe1 90.75(4) . 2_676 ?
Fe2 Br2 Fe2 90.15(4) . 2_667 ?
Br1 Fe1 Br1 89.25(4) . 2_676 ?
N1 Fe1 Br1 112.08(17) . . ?
N1 Fe1 Br1 122.32(17) . 2_676 ?
N1 Fe1 N2 102.4(2) . . ?
N2 Fe1 Br1 114.42(18) . . ?
N2 Fe1 Br1 116.61(18) . 2_676 ?
Br2 Fe2 Br2 89.85(4) . 2_667 ?
N3 Fe2 Br2 110.97(19) . . ?
N3 Fe2 Br2 120.35(19) . 2_667 ?
N4 Fe2 Br2 117.37(18) . 2_667 ?
N4 Fe2 Br2 115.08(19) . . ?
N4 Fe2 N3 103.3(3) . . ?
N2 P1 C2 110.7(3) . . ?
N2 P1 C14 110.3(3) . . ?
N2 P1 C17 115.7(4) . . ?
C2 P1 C14 108.1(4) . . ?
C2 P1 C17 106.5(4) . . ?
C17 P1 C14 105.1(4) . . ?
N4 P2 C29 110.1(3) . . ?
N4 P2 C41 115.8(4) . . ?
N4 P2 C44 110.0(3) . . ?
C29 P2 C41 109.0(4) . . ?
C29 P2 C44 107.1(4) . . ?
C41 P2 C44 104.3(4) . . ?
C6 N1 Fe1 119.6(4) . . ?
C1 N1 Fe1 122.1(5) . . ?
C1 N1 C6 117.9(6) . . ?
C33 N3 Fe2 119.7(4) . . ?
C28 N3 Fe2 122.3(6) . . ?
C28 N3 C33 117.9(6) . . ?
P1 N2 Fe1 115.2(3) . . ?
C20 N2 Fe1 118.2(4) . . ?
C20 N2 P1 126.0(5) . . ?
P2 N4 Fe2 114.8(3) . . ?
C47 N4 Fe2 120.8(5) . . ?
C47 N4 P2 124.1(5) . . ?
C7 C6 N1 118.8(6) . . ?
C12 C6 N1 122.8(7) . . ?
C12 C6 C7 118.4(7) . . ?
C33 C39 C40 120.8(7) . . ?
C38 C39 C33 119.6(8) . . ?
C38 C39 C40 119.6(8) . . ?
C20 C21 C22 120.1(7) . . ?
C23 C21 C22 121.0(7) . . ?
C23 C21 C20 119.0(8) . . ?
H5A C5 H5B 108.9 . . ?
C1 C5 H5A 110.8 . . ?
C1 C5 H5B 110.8 . . ?
C4 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C4 C5 C1 104.8(6) . . ?
N1 C1 C5 121.5(7) . . ?
N1 C1 C2 129.9(7) . . ?
C2 C1 C5 108.6(6) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C6 C7 C8 120.5(7) . . ?
C9 C7 C6 118.8(7) . . ?
C9 C7 C8 120.7(7) . . ?
N3 C33 C34 120.4(7) . . ?
C39 C33 N3 119.8(7) . . ?
C39 C33 C34 119.8(8) . . ?
N3 C28 C32 122.0(7) . . ?
C29 C28 N3 128.2(7) . . ?
C29 C28 C32 109.7(7) . . ?
H46A C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46C 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C6 C12 C13 118.4(7) . . ?
C11 C12 C6 120.2(8) . . ?
C11 C12 C13 121.4(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9 119.3 . . ?
C10 C9 C7 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C32 C31 C30 104.9(6) . . ?
C30 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
C1 C2 P1 127.7(6) . . ?
C1 C2 C3 110.0(6) . . ?
C3 C2 P1 122.2(6) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C5 C4 C3 104.6(6) . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C33 C34 C35 118.5(8) . . ?
C36 C34 C33 117.3(8) . . ?
C36 C34 C35 124.2(8) . . ?
C28 C29 P2 130.3(6) . . ?
C28 C29 C30 111.0(7) . . ?
C30 C29 P2 118.5(6) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
N2 C20 C21 120.0(7) . . ?
C26 C20 N2 120.6(7) . . ?
C26 C20 C21 119.2(7) . . ?
P2 C41 H41 105.9 . . ?
C42 C41 P2 115.5(6) . . ?
C42 C41 H41 105.9 . . ?
C42 C41 C43 109.4(7) . . ?
C43 C41 P2 113.3(6) . . ?
C43 C41 H41 105.9 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C10 121.8(8) . . ?
C10 C11 H11 119.1 . . ?
P2 C44 H44 107.9 . . ?
C46 C44 P2 110.7(5) . . ?
C46 C44 C45 108.4(6) . . ?
C46 C44 H44 107.9 . . ?
C45 C44 P2 113.8(6) . . ?
C45 C44 H44 107.9 . . ?
C47 C53 C54 122.0(7) . . ?
C52 C53 C54 118.7(8) . . ?
C52 C53 C47 119.3(8) . . ?
C53 C47 N4 119.7(7) . . ?
C48 C47 N4 120.3(7) . . ?
C48 C47 C53 119.8(8) . . ?
C20 C26 C27 121.6(7) . . ?
C25 C26 C20 119.1(8) . . ?
C25 C26 C27 119.1(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C14 H14 107.9 . . ?
C018 C14 P1 109.8(5) . . ?
C018 C14 H14 107.9 . . ?
C018 C14 C16 108.4(8) . . ?
C16 C14 P1 114.7(6) . . ?
C16 C14 H14 107.9 . . ?
C28 C32 H32A 110.8 . . ?
C28 C32 H32B 110.8 . . ?
C31 C32 C28 104.5(7) . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C14 C018 H01A 109.5 . . ?
C14 C018 H01C 109.5 . . ?
C14 C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01C C018 H01B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C17 H17 105.8 . . ?
C19 C17 P1 114.8(6) . . ?
C19 C17 H17 105.8 . . ?
C19 C17 C18 111.1(8) . . ?
C18 C17 P1 112.7(6) . . ?
C18 C17 H17 105.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C37 121.7(9) . . ?
C37 C38 H38 119.1 . . ?
C31 C30 C29 101.3(6) . . ?
C31 C30 H30A 111.5 . . ?
C31 C30 H30B 111.5 . . ?
C29 C30 H30A 111.5 . . ?
C29 C30 H30B 111.5 . . ?
H30A C30 H30B 109.3 . . ?
C21 C23 H23 119.0 . . ?
C24 C23 C21 122.0(9) . . ?
C24 C23 H23 119.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 C2 103.8(6) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C48 C49 122.1(8) . . ?
C47 C48 C50 119.5(9) . . ?
C50 C48 C49 118.4(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.7(8) . . ?
C24 C25 H25 119.1 . . ?
C23 C24 C25 118.9(9) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C34 C36 H36 119.0 . . ?
C37 C36 C34 122.0(8) . . ?
C37 C36 H36 119.0 . . ?
C53 C52 H52 119.2 . . ?
C51 C52 C53 121.6(9) . . ?
C51 C52 H52 119.2 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.6(9) . . ?
C36 C37 H37 120.2 . . ?
C52 C51 H51 120.8 . . ?
C52 C51 C50 118.4(9) . . ?
C50 C51 H51 120.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 C51 121.1(9) . . ?
C48 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?

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
Fe1 N1 C6 C7 89.5(7) . . . . ?
Fe1 N1 C6 C12 -90.5(7) . . . . ?
Fe1 N1 C1 C5 176.3(5) . . . . ?
Fe1 N1 C1 C2 -5.0(12) . . . . ?
Fe1 N2 C20 C21 -98.0(7) . . . . ?
Fe1 N2 C20 C26 77.0(8) . . . . ?
Fe2 N3 C33 C39 -88.8(7) . . . . ?
Fe2 N3 C33 C34 91.2(7) . . . . ?
Fe2 N3 C28 C29 7.9(12) . . . . ?
Fe2 N3 C28 C32 -177.0(6) . . . . ?
Fe2 N4 C47 C53 97.8(7) . . . . ?
Fe2 N4 C47 C48 -77.7(8) . . . . ?
P1 N2 C20 C21 91.4(8) . . . . ?
P1 N2 C20 C26 -93.6(8) . . . . ?
P1 C2 C3 C4 165.1(6) . . . . ?
P2 N4 C47 C53 -88.7(8) . . . . ?
P2 N4 C47 C48 95.8(8) . . . . ?
P2 C29 C30 C31 -162.5(6) . . . . ?
N1 C6 C7 C9 178.7(7) . . . . ?
N1 C6 C7 C8 -1.2(10) . . . . ?
N1 C6 C12 C13 0.7(10) . . . . ?
N1 C6 C12 C11 -179.3(6) . . . . ?
N1 C1 C2 P1 -1.1(14) . . . . ?
N1 C1 C2 C3 -177.6(8) . . . . ?
N3 C33 C34 C35 -0.8(10) . . . . ?
N3 C33 C34 C36 179.7(6) . . . . ?
N3 C28 C29 P2 -4.6(15) . . . . ?
N3 C28 C29 C30 179.7(8) . . . . ?
N3 C28 C32 C31 162.9(8) . . . . ?
N2 P1 C2 C1 25.8(9) . . . . ?
N2 P1 C2 C3 -158.1(6) . . . . ?
N2 P1 C14 C018 -60.6(7) . . . . ?
N2 P1 C14 C16 177.0(7) . . . . ?
N2 P1 C17 C19 62.7(7) . . . . ?
N2 P1 C17 C18 -65.8(7) . . . . ?
N2 C20 C26 C27 -1.7(11) . . . . ?
N2 C20 C26 C25 -177.4(7) . . . . ?
N4 P2 C29 C28 -20.5(10) . . . . ?
N4 P2 C29 C30 154.9(6) . . . . ?
N4 P2 C41 C42 -61.6(7) . . . . ?
N4 P2 C41 C43 65.8(7) . . . . ?
N4 P2 C44 C46 60.4(6) . . . . ?
N4 P2 C44 C45 -177.3(6) . . . . ?
N4 C47 C48 C49 2.1(12) . . . . ?
N4 C47 C48 C50 -178.7(8) . . . . ?
C6 N1 C1 C5 2.8(10) . . . . ?
C6 N1 C1 C2 -178.5(8) . . . . ?
C6 C7 C9 C10 2.1(12) . . . . ?
C6 C12 C11 C10 -0.9(11) . . . . ?
C39 C33 C34 C35 179.2(7) . . . . ?
C39 C33 C34 C36 -0.3(10) . . . . ?
C39 C38 C37 C36 2.7(12) . . . . ?
C21 C20 C26 C27 173.4(7) . . . . ?
C21 C20 C26 C25 -2.3(11) . . . . ?
C21 C23 C24 C25 1.9(14) . . . . ?
C5 C1 C2 P1 177.7(6) . . . . ?
C5 C1 C2 C3 1.2(9) . . . . ?
C5 C4 C3 C2 27.7(8) . . . . ?
C1 N1 C6 C7 -96.9(8) . . . . ?
C1 N1 C6 C12 83.1(9) . . . . ?
C1 C5 C4 C3 -27.2(8) . . . . ?
C1 C2 C3 C4 -18.2(9) . . . . ?
C13 C12 C11 C10 179.2(7) . . . . ?
C7 C6 C12 C13 -179.3(6) . . . . ?
C7 C6 C12 C11 0.7(10) . . . . ?
C7 C9 C10 C11 -2.2(12) . . . . ?
C33 N3 C28 C29 -176.5(8) . . . . ?
C33 N3 C28 C32 -1.4(11) . . . . ?
C33 C39 C38 C37 -1.6(11) . . . . ?
C33 C34 C36 C37 1.4(11) . . . . ?
C28 N3 C33 C39 95.5(9) . . . . ?
C28 N3 C33 C34 -84.5(9) . . . . ?
C28 C29 C30 C31 13.8(9) . . . . ?
C12 C6 C7 C9 -1.3(11) . . . . ?
C12 C6 C7 C8 178.8(7) . . . . ?
C12 C11 C10 C9 1.6(12) . . . . ?
C22 C21 C20 N2 -0.3(10) . . . . ?
C22 C21 C20 C26 -175.4(7) . . . . ?
C22 C21 C23 C24 175.5(8) . . . . ?
C2 P1 N2 Fe1 -39.1(5) . . . . ?
C2 P1 N2 C20 131.7(6) . . . . ?
C2 P1 C14 C018 60.6(7) . . . . ?
C2 P1 C14 C16 -61.8(8) . . . . ?
C2 P1 C17 C19 -60.8(8) . . . . ?
C2 P1 C17 C18 170.7(7) . . . . ?
C4 C5 C1 N1 -164.5(7) . . . . ?
C4 C5 C1 C2 16.5(9) . . . . ?
C34 C36 C37 C38 -2.6(12) . . . . ?
C29 P2 N4 Fe2 36.2(5) . . . . ?
C29 P2 N4 C47 -137.7(6) . . . . ?
C29 P2 C41 C42 63.2(7) . . . . ?
C29 P2 C41 C43 -169.4(6) . . . . ?
C29 P2 C44 C46 -59.3(6) . . . . ?
C29 P2 C44 C45 63.0(7) . . . . ?
C29 C28 C32 C31 -21.2(9) . . . . ?
C20 C21 C23 C24 -5.0(12) . . . . ?
C20 C26 C25 C24 -0.8(12) . . . . ?
C41 P2 N4 Fe2 160.4(3) . . . . ?
C41 P2 N4 C47 -13.4(7) . . . . ?
C41 P2 C29 C28 -148.6(8) . . . . ?
C41 P2 C29 C30 26.8(7) . . . . ?
C41 P2 C44 C46 -174.8(5) . . . . ?
C41 P2 C44 C45 -52.4(7) . . . . ?
C54 C53 C47 N4 -1.1(11) . . . . ?
C54 C53 C47 C48 174.5(8) . . . . ?
C54 C53 C52 C51 -178.3(9) . . . . ?
C44 P2 N4 Fe2 -81.7(4) . . . . ?
C44 P2 N4 C47 104.5(6) . . . . ?
C44 P2 C29 C28 99.1(9) . . . . ?
C44 P2 C29 C30 -85.5(7) . . . . ?
C44 P2 C41 C42 177.4(6) . . . . ?
C44 P2 C41 C43 -55.3(7) . . . . ?
C53 C47 C48 C49 -173.4(8) . . . . ?
C53 C47 C48 C50 5.8(12) . . . . ?
C53 C52 C51 C50 1.8(15) . . . . ?
C47 C53 C52 C51 2.4(13) . . . . ?
C47 C48 C50 C51 -1.6(14) . . . . ?
C26 C25 C24 C23 1.2(13) . . . . ?
C40 C39 C33 N3 0.5(10) . . . . ?
C40 C39 C33 C34 -179.5(6) . . . . ?
C40 C39 C38 C37 178.2(7) . . . . ?
C8 C7 C9 C10 -178.1(8) . . . . ?
C14 P1 N2 Fe1 80.5(5) . . . . ?
C14 P1 N2 C20 -108.7(7) . . . . ?
C14 P1 C2 C1 -95.1(8) . . . . ?
C14 P1 C2 C3 81.0(7) . . . . ?
C14 P1 C17 C19 -175.4(7) . . . . ?
C14 P1 C17 C18 56.1(8) . . . . ?
C32 C28 C29 P2 179.8(6) . . . . ?
C32 C28 C29 C30 4.1(10) . . . . ?
C32 C31 C30 C29 -25.9(8) . . . . ?
C27 C26 C25 C24 -176.6(8) . . . . ?
C17 P1 N2 Fe1 -160.4(4) . . . . ?
C17 P1 N2 C20 10.4(7) . . . . ?
C17 P1 C2 C1 152.5(8) . . . . ?
C17 P1 C2 C3 -31.5(8) . . . . ?
C17 P1 C14 C018 174.0(6) . . . . ?
C17 P1 C14 C16 51.7(8) . . . . ?
C38 C39 C33 N3 -179.6(6) . . . . ?
C38 C39 C33 C34 0.4(10) . . . . ?
C30 C31 C32 C28 29.0(8) . . . . ?
C23 C21 C20 N2 -179.7(7) . . . . ?
C23 C21 C20 C26 5.2(11) . . . . ?
C35 C34 C36 C37 -178.0(8) . . . . ?
C52 C53 C47 N4 178.2(7) . . . . ?
C52 C53 C47 C48 -6.3(12) . . . . ?
C52 C51 C50 C48 -2.2(16) . . . . ?
C49 C48 C50 C51 177.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.157 -0.157 757.9 171.6 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method n-pentane/toluene
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1203
_database_code_depnum_ccdc_archive 'CCDC 1476074'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H67 Fe N3 P2'
_chemical_formula_sum            'C46 H67 Fe N3 P2'
_chemical_formula_weight         779.81
_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'
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'
Fe Fe 0.3463 0.8444 '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                   19.562(3)
_cell_length_b                   11.2091(14)
_cell_length_c                   20.674(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.138(3)
_cell_angle_gamma                90
_cell_volume                     4199.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7061
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0844 after correction.
The Ratio of minimum to maximum transmission is 0.5518.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_unetI/netI     0.1611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37081
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         1.222
_diffrn_ambient_temperature      90.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                5266
_reflns_number_total             9688
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      0.974
_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)+(0.1019P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C44(H44), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C32(H32a,H32b), C31(H31a,H31b),
 C30(H30a,H30b)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C9(H9), C10(H10), C11(H11), C36(H36), C37(H37),
 C38(H38)
2.d Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C27(H27a,H27b,H27c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C8(H8a,H8b,H8c), C13(H13a,
 H13b,H13c), C35(H35a,H35b,H35c), C40(H40a,H40b,H40c), C45(H45a,H45b,H45c),
 C46(H46a,H46b,H46c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.46512(3) 0.18616(5) 0.22049(3) 0.01660(18) Uani 1 1 d . . . . .
P1 P 0.56695(7) 0.02522(10) 0.34071(5) 0.0183(3) Uani 1 1 d . . . . .
P2 P 0.45554(7) 0.30410(10) 0.11489(5) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.5657(2) 0.1320(3) 0.28695(17) 0.0193(8) Uani 1 1 d . . . . .
N1 N 0.41633(19) 0.0217(3) 0.19463(16) 0.0174(8) Uani 1 1 d . . . . .
N3 N 0.40950(19) 0.3214(3) 0.24265(16) 0.0151(7) Uani 1 1 d . . . . .
C20 C 0.6321(2) 0.1722(4) 0.2791(2) 0.0203(10) Uani 1 1 d . . . . .
C21 C 0.6541(3) 0.1204(4) 0.2271(2) 0.0242(11) Uani 1 1 d . . . . .
C23 C 0.7219(3) 0.1543(5) 0.2241(3) 0.0324(12) Uani 1 1 d . . . . .
H23 H 0.7384 0.1171 0.1913 0.039 Uiso 1 1 calc R . . . .
C24 C 0.7643(3) 0.2391(5) 0.2674(3) 0.0378(13) Uani 1 1 d . . . . .
H24 H 0.8110 0.2586 0.2661 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7398(3) 0.2975(4) 0.3136(3) 0.0337(12) Uani 1 1 d . . . . .
H25 H 0.7684 0.3608 0.3413 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6742(3) 0.2652(4) 0.3201(2) 0.0280(11) Uani 1 1 d . . . . .
C22 C 0.6058(3) 0.0347(4) 0.1732(2) 0.0276(11) Uani 1 1 d . . . . .
H22A H 0.6022 0.0603 0.1267 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.5565 0.0334 0.1750 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.6274 -0.0454 0.1828 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.6489(3) 0.3350(5) 0.3692(3) 0.0434(15) Uani 1 1 d . . . . .
H27A H 0.6707 0.3008 0.4162 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.5949 0.3313 0.3531 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.6644 0.4183 0.3704 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.6330(3) -0.0890(4) 0.3362(2) 0.0240(10) Uani 1 1 d . . . . .
H14 H 0.6268 -0.0911 0.2860 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6149(3) -0.2158(4) 0.3523(3) 0.0340(13) Uani 1 1 d . . . . .
H15A H 0.6483 -0.2724 0.3429 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.5638 -0.2350 0.3227 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.6212 -0.2212 0.4015 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.7149(3) -0.0608(4) 0.3761(2) 0.0283(11) Uani 1 1 d . . . . .
H16A H 0.7272 -0.0710 0.4263 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.7249 0.0217 0.3666 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.7451 -0.1151 0.3608 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.6010(3) 0.0782(4) 0.4321(2) 0.0233(10) Uani 1 1 d . . . . .
H17 H 0.6471 0.1243 0.4393 0.028 Uiso 1 1 calc R . . . .
C18 C 0.6227(3) -0.0179(5) 0.4897(2) 0.0328(12) Uani 1 1 d . . . . .
H18A H 0.6478 0.0199 0.5353 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.6558 -0.0760 0.4812 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.5782 -0.0587 0.4892 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.5463(3) 0.1678(4) 0.4418(2) 0.0302(12) Uani 1 1 d . . . . .
H19A H 0.5024 0.1253 0.4414 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.5320 0.2261 0.4037 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.5697 0.2092 0.4865 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.4787(2) -0.0354(4) 0.3181(2) 0.0185(10) Uani 1 1 d . . . . .
C3 C 0.4578(3) -0.1099(5) 0.3700(2) 0.0309(12) Uani 1 1 d . . . . .
H3A H 0.4963 -0.1703 0.3930 0.037 Uiso 1 1 calc R . . . .
H3B H 0.4516 -0.0584 0.4063 0.037 Uiso 1 1 calc R . . . .
C4 C 0.3861(3) -0.1690(5) 0.3268(3) 0.0415(14) Uani 1 1 d . . . . .
H4A H 0.3914 -0.2568 0.3312 0.050 Uiso 1 1 calc R . . . .
H4B H 0.3470 -0.1442 0.3434 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3656(3) -0.1330(4) 0.2520(2) 0.0268(11) Uani 1 1 d . . . . .
H5A H 0.3161 -0.0960 0.2335 0.032 Uiso 1 1 calc R . . . .
H5B H 0.3657 -0.2030 0.2229 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4241(2) -0.0440(4) 0.2528(2) 0.0198(10) Uani 1 1 d . . . . .
C6 C 0.3711(3) -0.0282(4) 0.1287(2) 0.0203(10) Uani 1 1 d . . . . .
C7 C 0.3951(3) -0.1310(4) 0.1043(2) 0.0264(11) Uani 1 1 d . . . . .
C9 C 0.3519(3) -0.1753(5) 0.0375(3) 0.0360(14) Uani 1 1 d . . . . .
H9 H 0.3674 -0.2450 0.0208 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2884(4) -0.1202(5) -0.0034(2) 0.0413(15) Uani 1 1 d . . . . .
H10 H 0.2609 -0.1496 -0.0490 0.050 Uiso 1 1 calc R . . . .
C11 C 0.2642(3) -0.0221(5) 0.0212(2) 0.0323(12) Uani 1 1 d . . . . .
H11 H 0.2191 0.0144 -0.0073 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3040(3) 0.0255(4) 0.0869(2) 0.0254(11) Uani 1 1 d . . . . .
C8 C 0.4657(3) -0.1946(4) 0.1467(3) 0.0365(13) Uani 1 1 d . . . . .
H8A H 0.5030 -0.1361 0.1732 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.4837 -0.2389 0.1154 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.4565 -0.2502 0.1791 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.2723(3) 0.1293(4) 0.1130(2) 0.0315(12) Uani 1 1 d . . . . .
H13A H 0.2510 0.1003 0.1460 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.2338 0.1681 0.0734 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.3115 0.1869 0.1364 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.4055(2) 0.3532(4) 0.3083(2) 0.0180(9) Uani 1 1 d . . . . .
C34 C 0.3630(2) 0.2851(4) 0.3363(2) 0.0189(10) Uani 1 1 d . . . . .
C36 C 0.3601(3) 0.3174(4) 0.4003(2) 0.0266(11) Uani 1 1 d . . . . .
H36 H 0.3321 0.2702 0.4196 0.032 Uiso 1 1 calc R . . . .
C37 C 0.3969(3) 0.4165(4) 0.4363(2) 0.0323(12) Uani 1 1 d . . . . .
H37 H 0.3937 0.4379 0.4795 0.039 Uiso 1 1 calc R . . . .
C38 C 0.4386(3) 0.4844(4) 0.4090(2) 0.0297(12) Uani 1 1 d . . . . .
H38 H 0.4641 0.5526 0.4338 0.036 Uiso 1 1 calc R . . . .
C39 C 0.4438(3) 0.4538(4) 0.3449(2) 0.0253(11) Uani 1 1 d . . . . .
C35 C 0.3199(3) 0.1795(4) 0.2977(2) 0.0286(11) Uani 1 1 d . . . . .
H35A H 0.2763 0.2069 0.2584 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.3045 0.1313 0.3293 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.3509 0.1311 0.2800 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.4894(3) 0.5289(5) 0.3164(2) 0.0370(14) Uani 1 1 d . . . . .
H40A H 0.5156 0.4772 0.2952 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.5252 0.5750 0.3544 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.4571 0.5835 0.2810 0.056 Uiso 1 1 calc GR . . . .
C28 C 0.3782(2) 0.3978(4) 0.1884(2) 0.0172(9) Uani 1 1 d . . . . .
C32 C 0.3185(3) 0.4870(4) 0.1854(2) 0.0215(10) Uani 1 1 d . . . . .
H32A H 0.3328 0.5332 0.2293 0.026 Uiso 1 1 calc R . . . .
H32B H 0.2710 0.4462 0.1769 0.026 Uiso 1 1 calc R . . . .
C31 C 0.3130(3) 0.5677(4) 0.1239(2) 0.0271(11) Uani 1 1 d . . . . .
H31A H 0.2616 0.5953 0.0990 0.033 Uiso 1 1 calc R . . . .
H31B H 0.3455 0.6382 0.1401 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3381(3) 0.4889(4) 0.0766(2) 0.0234(10) Uani 1 1 d . . . . .
H30A H 0.2956 0.4476 0.0412 0.028 Uiso 1 1 calc R . . . .
H30B H 0.3640 0.5365 0.0524 0.028 Uiso 1 1 calc R . . . .
C29 C 0.3896(2) 0.4013(4) 0.1265(2) 0.0191(10) Uani 1 1 d . . . . .
C44 C 0.5256(2) 0.4077(4) 0.1054(2) 0.0224(10) Uani 1 1 d . . . . .
H44 H 0.4991 0.4654 0.0673 0.027 Uiso 1 1 calc R . . . .
C45 C 0.5825(3) 0.3435(4) 0.0846(3) 0.0309(12) Uani 1 1 d . . . . .
H45A H 0.6162 0.4020 0.0774 0.046 Uiso 1 1 calc GR . . . .
H45B H 0.5575 0.2991 0.0413 0.046 Uiso 1 1 calc GR . . . .
H45C H 0.6106 0.2880 0.1218 0.046 Uiso 1 1 calc GR . . . .
C46 C 0.5627(3) 0.4795(4) 0.1725(2) 0.0274(11) Uani 1 1 d . . . . .
H46A H 0.5909 0.4256 0.2105 0.041 Uiso 1 1 calc GR . . . .
H46B H 0.5248 0.5202 0.1848 0.041 Uiso 1 1 calc GR . . . .
H46C H 0.5959 0.5388 0.1653 0.041 Uiso 1 1 calc GR . . . .
C41 C 0.4075(3) 0.2377(4) 0.0267(2) 0.0240(11) Uani 1 1 d . . . . .
H41 H 0.3570 0.2158 0.0241 0.029 Uiso 1 1 calc R . . . .
C42 C 0.4425(3) 0.1211(4) 0.0149(2) 0.0314(12) Uani 1 1 d . . . . .
H42A H 0.4096 0.0833 -0.0284 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.4502 0.0669 0.0543 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.4901 0.1386 0.0114 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.3959(3) 0.3242(4) -0.0345(2) 0.0314(12) Uani 1 1 d . . . . .
H43A H 0.4439 0.3453 -0.0360 0.047 Uiso 1 1 calc GR . . . .
H43B H 0.3712 0.3965 -0.0278 0.047 Uiso 1 1 calc GR . . . .
H43C H 0.3654 0.2857 -0.0784 0.047 Uiso 1 1 calc GR . . . .


_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 2.4981(12) . ?
Fe1 N2 2.023(4) . ?
Fe1 N1 2.052(3) . ?
Fe1 N3 2.017(3) . ?
P1 N2 1.628(4) . ?
P1 C14 1.846(5) . ?
P1 C17 1.848(4) . ?
P1 C2 1.747(5) . ?
P2 C29 1.772(4) . ?
P2 C44 1.863(5) . ?
P2 C41 1.863(4) . ?
N2 C20 1.441(6) . ?
N1 C1 1.368(5) . ?
N1 C6 1.430(5) . ?
N3 C33 1.433(5) . ?
N3 C28 1.359(5) . ?
C20 C21 1.424(6) . ?
C20 C26 1.398(6) . ?
C21 C23 1.404(6) . ?
C21 C22 1.504(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.354(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(7) . ?
C26 C27 1.507(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.530(6) . ?
C14 C16 1.534(6) . ?
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 H17 1.0000 . ?
C17 C18 1.542(6) . ?
C17 C19 1.535(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 C3 1.531(6) . ?
C2 C1 1.374(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.504(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.498(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C1 1.514(6) . ?
C6 C7 1.409(6) . ?
C6 C12 1.405(6) . ?
C7 C9 1.411(7) . ?
C7 C8 1.507(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(6) . ?
C12 C13 1.512(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C33 C34 1.405(6) . ?
C33 C39 1.407(6) . ?
C34 C36 1.395(6) . ?
C34 C35 1.497(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(6) . ?
C39 C40 1.497(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 C32 1.521(6) . ?
C28 C29 1.381(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.531(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.530(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.504(6) . ?
C44 H44 1.0000 . ?
C44 C45 1.517(6) . ?
C44 C46 1.530(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.537(6) . ?
C41 C43 1.540(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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 P2 119.06(10) . . ?
N2 Fe1 N1 98.37(14) . . ?
N1 Fe1 P2 111.93(9) . . ?
N3 Fe1 P2 86.07(10) . . ?
N3 Fe1 N2 122.76(14) . . ?
N3 Fe1 N1 119.79(14) . . ?
N2 P1 C14 107.88(19) . . ?
N2 P1 C17 111.62(19) . . ?
N2 P1 C2 110.2(2) . . ?
C14 P1 C17 106.5(2) . . ?
C2 P1 C14 110.9(2) . . ?
C2 P1 C17 109.7(2) . . ?
C29 P2 Fe1 91.49(14) . . ?
C29 P2 C44 103.5(2) . . ?
C29 P2 C41 104.7(2) . . ?
C44 P2 Fe1 127.31(14) . . ?
C44 P2 C41 105.42(19) . . ?
C41 P2 Fe1 119.20(15) . . ?
P1 N2 Fe1 116.4(2) . . ?
C20 N2 Fe1 121.2(3) . . ?
C20 N2 P1 121.7(3) . . ?
C1 N1 Fe1 111.6(3) . . ?
C1 N1 C6 116.8(3) . . ?
C6 N1 Fe1 131.3(3) . . ?
C33 N3 Fe1 128.9(3) . . ?
C28 N3 Fe1 113.6(2) . . ?
C28 N3 C33 117.2(3) . . ?
C21 C20 N2 119.9(4) . . ?
C26 C20 N2 121.0(4) . . ?
C26 C20 C21 119.0(4) . . ?
C20 C21 C22 122.5(4) . . ?
C23 C21 C20 118.8(4) . . ?
C23 C21 C22 118.7(4) . . ?
C21 C23 H23 119.5 . . ?
C24 C23 C21 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C20 C26 C27 121.8(4) . . ?
C25 C26 C20 119.4(5) . . ?
C25 C26 C27 118.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C14 H14 104.8 . . ?
C15 C14 P1 114.3(3) . . ?
C15 C14 H14 104.8 . . ?
C15 C14 C16 110.8(4) . . ?
C16 C14 P1 116.1(3) . . ?
C16 C14 H14 104.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 106.0 . . ?
C18 C17 P1 117.0(3) . . ?
C18 C17 H17 106.0 . . ?
C19 C17 P1 110.1(3) . . ?
C19 C17 H17 106.0 . . ?
C19 C17 C18 111.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C3 C2 P1 121.5(3) . . ?
C1 C2 P1 127.9(3) . . ?
C1 C2 C3 109.7(4) . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 C2 105.0(4) . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.8(4) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
C4 C5 C1 105.0(4) . . ?
H5A C5 H5B 108.8 . . ?
C1 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
N1 C1 C2 127.9(4) . . ?
N1 C1 C5 120.8(4) . . ?
C2 C1 C5 111.2(4) . . ?
C7 C6 N1 119.4(4) . . ?
C12 C6 N1 121.3(4) . . ?
C12 C6 C7 119.4(4) . . ?
C6 C7 C9 118.7(5) . . ?
C6 C7 C8 122.4(4) . . ?
C9 C7 C8 118.9(4) . . ?
C7 C9 H9 119.3 . . ?
C10 C9 C7 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C6 C12 C13 121.5(4) . . ?
C11 C12 C6 119.1(4) . . ?
C11 C12 C13 119.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 N3 120.5(4) . . ?
C34 C33 C39 119.5(4) . . ?
C39 C33 N3 120.0(4) . . ?
C33 C34 C35 120.8(4) . . ?
C36 C34 C33 119.5(4) . . ?
C36 C34 C35 119.7(4) . . ?
C34 C36 H36 119.3 . . ?
C37 C36 C34 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C33 C39 C38 119.2(4) . . ?
C33 C39 C40 120.9(4) . . ?
C38 C39 C40 119.8(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C28 C32 123.3(3) . . ?
N3 C28 C29 127.1(4) . . ?
C29 C28 C32 109.4(4) . . ?
C28 C32 H32A 111.0 . . ?
C28 C32 H32B 111.0 . . ?
C28 C32 C31 103.6(3) . . ?
H32A C32 H32B 109.0 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C30 C31 C32 104.5(4) . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
C29 C30 C31 103.4(3) . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C28 C29 P2 119.2(3) . . ?
C28 C29 C30 110.7(4) . . ?
C30 C29 P2 130.0(3) . . ?
P2 C44 H44 107.6 . . ?
C45 C44 P2 112.5(3) . . ?
C45 C44 H44 107.6 . . ?
C45 C44 C46 111.1(4) . . ?
C46 C44 P2 110.4(3) . . ?
C46 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P2 C41 H41 105.9 . . ?
C42 C41 P2 113.8(3) . . ?
C42 C41 H41 105.9 . . ?
C42 C41 C43 110.0(3) . . ?
C43 C41 P2 114.5(3) . . ?
C43 C41 H41 105.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 C29 C28 12.1(3) . . . . ?
Fe1 P2 C29 C30 -164.7(4) . . . . ?
Fe1 P2 C44 C45 85.6(3) . . . . ?
Fe1 P2 C44 C46 -39.0(4) . . . . ?
Fe1 P2 C41 C42 -59.9(4) . . . . ?
Fe1 P2 C41 C43 172.3(3) . . . . ?
Fe1 N2 C20 C21 -77.9(5) . . . . ?
Fe1 N2 C20 C26 99.6(4) . . . . ?
Fe1 N1 C1 C2 -26.3(6) . . . . ?
Fe1 N1 C1 C5 148.7(3) . . . . ?
Fe1 N1 C6 C7 119.2(4) . . . . ?
Fe1 N1 C6 C12 -58.9(5) . . . . ?
Fe1 N3 C33 C34 -74.5(5) . . . . ?
Fe1 N3 C33 C39 106.1(4) . . . . ?
Fe1 N3 C28 C32 164.1(3) . . . . ?
Fe1 N3 C28 C29 -10.0(6) . . . . ?
P1 N2 C20 C21 91.8(4) . . . . ?
P1 N2 C20 C26 -90.8(5) . . . . ?
P1 C2 C3 C4 -166.7(4) . . . . ?
P1 C2 C1 N1 -21.5(7) . . . . ?
P1 C2 C1 C5 163.1(3) . . . . ?
N2 P1 C14 C15 -151.1(3) . . . . ?
N2 P1 C14 C16 78.1(3) . . . . ?
N2 P1 C17 C18 -165.8(3) . . . . ?
N2 P1 C17 C19 66.3(4) . . . . ?
N2 P1 C2 C3 -161.7(3) . . . . ?
N2 P1 C2 C1 30.7(5) . . . . ?
N2 C20 C21 C23 -175.0(4) . . . . ?
N2 C20 C21 C22 7.7(6) . . . . ?
N2 C20 C26 C25 176.7(4) . . . . ?
N2 C20 C26 C27 -5.8(7) . . . . ?
N1 C6 C7 C9 -176.5(4) . . . . ?
N1 C6 C7 C8 2.8(6) . . . . ?
N1 C6 C12 C11 176.0(4) . . . . ?
N1 C6 C12 C13 -7.3(6) . . . . ?
N3 C33 C34 C36 179.8(4) . . . . ?
N3 C33 C34 C35 -1.1(6) . . . . ?
N3 C33 C39 C38 179.3(4) . . . . ?
N3 C33 C39 C40 -0.2(7) . . . . ?
N3 C28 C32 C31 168.7(4) . . . . ?
N3 C28 C29 P2 -4.1(6) . . . . ?
N3 C28 C29 C30 173.3(4) . . . . ?
C20 C21 C23 C24 -3.4(7) . . . . ?
C21 C20 C26 C25 -5.8(7) . . . . ?
C21 C20 C26 C27 171.7(4) . . . . ?
C21 C23 C24 C25 -2.6(7) . . . . ?
C23 C24 C25 C26 4.5(8) . . . . ?
C24 C25 C26 C20 -0.2(7) . . . . ?
C24 C25 C26 C27 -177.7(5) . . . . ?
C26 C20 C21 C23 7.6(6) . . . . ?
C26 C20 C21 C22 -169.8(4) . . . . ?
C22 C21 C23 C24 174.0(4) . . . . ?
C14 P1 N2 Fe1 130.9(2) . . . . ?
C14 P1 N2 C20 -39.3(4) . . . . ?
C14 P1 C17 C18 -48.3(4) . . . . ?
C14 P1 C17 C19 -176.1(3) . . . . ?
C14 P1 C2 C3 78.9(4) . . . . ?
C14 P1 C2 C1 -88.7(4) . . . . ?
C17 P1 N2 Fe1 -112.4(2) . . . . ?
C17 P1 N2 C20 77.5(4) . . . . ?
C17 P1 C14 C15 88.9(4) . . . . ?
C17 P1 C14 C16 -41.9(4) . . . . ?
C17 P1 C2 C3 -38.5(4) . . . . ?
C17 P1 C2 C1 154.0(4) . . . . ?
C2 P1 N2 Fe1 9.7(3) . . . . ?
C2 P1 N2 C20 -160.4(3) . . . . ?
C2 P1 C14 C15 -30.4(4) . . . . ?
C2 P1 C14 C16 -161.2(3) . . . . ?
C2 P1 C17 C18 71.8(4) . . . . ?
C2 P1 C17 C19 -56.1(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C2 C1 N1 169.7(4) . . . . ?
C3 C2 C1 C5 -5.7(5) . . . . ?
C3 C4 C5 C1 -4.0(6) . . . . ?
C4 C5 C1 N1 -169.7(4) . . . . ?
C4 C5 C1 C2 6.1(5) . . . . ?
C1 N1 C6 C7 -68.2(5) . . . . ?
C1 N1 C6 C12 113.7(4) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
C6 N1 C1 C2 159.7(4) . . . . ?
C6 N1 C1 C5 -25.4(6) . . . . ?
C6 C7 C9 C10 0.5(7) . . . . ?
C7 C6 C12 C11 -2.2(6) . . . . ?
C7 C6 C12 C13 174.5(4) . . . . ?
C7 C9 C10 C11 -2.3(7) . . . . ?
C9 C10 C11 C12 1.8(7) . . . . ?
C10 C11 C12 C6 0.4(7) . . . . ?
C10 C11 C12 C13 -176.3(4) . . . . ?
C12 C6 C7 C9 1.7(6) . . . . ?
C12 C6 C7 C8 -179.0(4) . . . . ?
C8 C7 C9 C10 -178.8(4) . . . . ?
C33 N3 C28 C32 -22.2(6) . . . . ?
C33 N3 C28 C29 163.7(4) . . . . ?
C33 C34 C36 C37 1.3(7) . . . . ?
C34 C33 C39 C38 -0.1(7) . . . . ?
C34 C33 C39 C40 -179.7(4) . . . . ?
C34 C36 C37 C38 -1.0(8) . . . . ?
C36 C37 C38 C39 0.1(8) . . . . ?
C37 C38 C39 C33 0.4(7) . . . . ?
C37 C38 C39 C40 180.0(5) . . . . ?
C39 C33 C34 C36 -0.7(7) . . . . ?
C39 C33 C34 C35 178.3(4) . . . . ?
C35 C34 C36 C37 -177.8(4) . . . . ?
C28 N3 C33 C34 112.9(5) . . . . ?
C28 N3 C33 C39 -66.5(5) . . . . ?
C28 C32 C31 C30 27.0(5) . . . . ?
C32 C28 C29 P2 -178.9(3) . . . . ?
C32 C28 C29 C30 -1.5(5) . . . . ?
C32 C31 C30 C29 -27.8(5) . . . . ?
C31 C30 C29 P2 -164.3(4) . . . . ?
C31 C30 C29 C28 18.7(5) . . . . ?
C29 P2 C44 C45 -171.9(3) . . . . ?
C29 P2 C44 C46 63.5(3) . . . . ?
C29 P2 C41 C42 -160.1(3) . . . . ?
C29 P2 C41 C43 72.1(4) . . . . ?
C29 C28 C32 C31 -16.2(5) . . . . ?
C44 P2 C29 C28 -116.9(4) . . . . ?
C44 P2 C29 C30 66.3(4) . . . . ?
C44 P2 C41 C42 91.0(4) . . . . ?
C44 P2 C41 C43 -36.7(4) . . . . ?
C41 P2 C29 C28 132.9(4) . . . . ?
C41 P2 C29 C30 -43.9(5) . . . . ?
C41 P2 C44 C45 -62.2(4) . . . . ?
C41 P2 C44 C46 173.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method n-pentane
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1134_a
_database_code_depnum_ccdc_archive 'CCDC 1476075'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RFACR01_mf1134_a            
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The compound crystallized with half of the molecule sitting on a special position, leading to high amounts of disorder.
;
# Added during the CSD deposition process: Saturday 23 April 2016 12:17 AM
# end Validation Reply Form

_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35.5 H55.5 Fe N2 P'
_chemical_formula_sum            'C35.50 H55.50 Fe N2 P'
_chemical_formula_weight         597.14
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   26.340(3)
_cell_length_b                   11.8226(16)
_cell_length_c                   24.864(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.786(3)
_cell_angle_gamma                90
_cell_volume                     7413.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51121
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.180
_diffrn_reflns_theta_max         25.180
_diffrn_reflns_theta_min         1.615
_diffrn_ambient_temperature      90.15
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                5191
_reflns_number_total             6599
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     651
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1319
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²+146.4393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3467
_refine_ls_wR_factor_ref         0.3535
_refine_special_details          
' Highly disordered structure. Occupancy of 0.5 given to the two molecules sitting on the special position'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C36)
Uanis(N1) = Uanis(N3)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Fe1(0.5) P1(0.5) N2(0.5) N1(0.5) N3(0.5) N4(0.5) C68(0.5) H68(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C6(0.5) C7(0.5) C11(0.5) H11(0.5)
 C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44A(0.5) H44B(0.5) H44C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C15(0.5)
 H15(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C61(0.5) H61(0.5) C1(0.5)
 C36(0.5) C5(0.5) H5A(0.5) H5B(0.5) C39(0.5) H39A(0.5) H39B(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C2(0.5) C21(0.5)
 H21(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C18(0.5) H18(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C24(0.5) C32(0.5) C31(0.5) H31(0.5) C30(0.5)
 H30(0.5) C29(0.5) H29(0.5) C25(0.5) C33(0.5) H33(0.5) C70(0.5) H70A(0.5)
 H70B(0.5) H70C(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C26(0.5) H26(0.5)
 C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
 C59(0.5) C67(0.5) C66(0.5) H66(0.5) C65(0.5) H65(0.5) C64(0.5) H64(0.5)
 C60(0.5) Fe2(0.5) P2(0.5) C37(0.5) C46(0.5) H46(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) C49(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C8(0.5)
 H8(0.5) C41(0.5) C42(0.5) C48(0.5) H48(0.5) C50(0.5) H50(0.5) C53(0.5)
 H53(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) C3(0.5) H3A(0.5) H3B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
 C47(0.5) H47(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5)
5.a Ternary CH refined with riding coordinates:
 C68(H68), C43(H43), C15(H15), C21(H21), C18(H18), C33(H33), C26(H26), C8(H8),
 C50(H50), C53(H53), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C39(H39A,H39B), C38(H38A,H38B), C3(H3A,H3B), C40(H40A,H40B),
 C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C31(H31), C30(H30), C29(H29), C66(H66),
 C65(H65), C64(H64), C46(H46), C48(H48), C47(H47)
5.d Fitted hexagon refined as free rotating group:
 C6(C7,C11,C12,C13,C14), C24(C32,C31,C30,C29,C25), C59(C67,C66,C65,C64,C60)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C9(H9A,H9B,H9C), C17(H17A,H17B,
 H17C), C63(H63A,H63B,H63C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C),
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C52(H52A,H52B,H52C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C45(H45A,H45B,H45C), C10(H10A,
 H10B,H10C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C34(H34A,H34B,H34C),
 C62(H62A,H62B,H62C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.56117(9) 0.4284(2) 0.26073(11) 0.0284(6) Uani 0.5 1 d . U P A -1
P1 P 0.6586(5) 0.3349(9) 0.3574(5) 0.0310(15) Uani 0.5 1 d . U P A -1
N2 N 0.5927(4) 0.3616(10) 0.3385(4) 0.034(2) Uani 0.5 1 d . U P A -1
N1 N 0.6346(10) 0.5037(18) 0.2567(13) 0.0330(19) Uani 0.5 1 d . U P A -1
N3 N 0.3735(10) 0.5015(18) 0.2490(13) 0.0330(19) Uani 0.5 1 d . U P A -1
N4 N 0.4918(4) 0.4132(8) 0.2093(4) 0.0269(19) Uani 0.5 1 d . U P A -1
C68 C 0.4591(6) 0.6112(13) 0.1325(7) 0.039(3) Uani 0.5 1 d . U P A -1
H68 H 0.4720 0.6128 0.1745 0.047 Uiso 0.5 1 calc R . P A -1
C35 C 0.5719(8) 0.6373(19) 0.4395(9) 0.077(5) Uani 0.5 1 d . U P A -1
H35A H 0.6071 0.6224 0.4654 0.115 Uiso 0.5 1 calc GR . P A -1
H35B H 0.5452 0.6315 0.4598 0.115 Uiso 0.5 1 calc GR . P A -1
H35C H 0.5711 0.7136 0.4239 0.115 Uiso 0.5 1 calc GR . P A -1
C6 C 0.6293(9) 0.5642(14) 0.2069(6) 0.039(4) Uani 0.5 1 d . U P A -1
C7 C 0.6352(7) 0.5085(11) 0.1599(7) 0.045(4) Uani 0.5 1 d G U P A -1
C11 C 0.6309(6) 0.5683(13) 0.1106(5) 0.052(5) Uani 0.5 1 d G U P A -1
H11 H 0.6349 0.5302 0.0785 0.063 Uiso 0.5 1 calc R . P A -1
C12 C 0.6206(6) 0.6837(13) 0.1084(5) 0.048(4) Uani 0.5 1 d G U P A -1
H12 H 0.6176 0.7246 0.0747 0.058 Uiso 0.5 1 calc R . P A -1
C13 C 0.6146(7) 0.7394(10) 0.1555(6) 0.047(4) Uani 0.5 1 d G U P A -1
H13 H 0.6076 0.8184 0.1539 0.056 Uiso 0.5 1 calc R . P A -1
C14 C 0.6190(8) 0.6796(14) 0.2047(5) 0.049(5) Uani 0.5 1 d G U P A -1
C43 C 0.3667(6) 0.4198(17) 0.3548(7) 0.037(3) Uani 0.5 1 d . U P A -1
H43 H 0.3898 0.3823 0.3344 0.045 Uiso 0.5 1 calc R . P A -1
C44 C 0.3105(6) 0.3720(14) 0.3303(6) 0.043(3) Uani 0.5 1 d . U P A -1
H44A H 0.2850 0.4206 0.3412 0.065 Uiso 0.5 1 calc GR . P A -1
H44B H 0.3089 0.2954 0.3447 0.065 Uiso 0.5 1 calc GR . P A -1
H44C H 0.3018 0.3696 0.2892 0.065 Uiso 0.5 1 calc GR . P A -1
C9 C 0.5965(7) 0.3201(16) 0.1331(9) 0.067(5) Uani 0.5 1 d . U P A -1
H9A H 0.5714 0.3402 0.1540 0.101 Uiso 0.5 1 calc GR . P A -1
H9B H 0.6029 0.2384 0.1357 0.101 Uiso 0.5 1 calc GR . P A -1
H9C H 0.5816 0.3417 0.0936 0.101 Uiso 0.5 1 calc GR . P A -1
C15 C 0.6126(15) 0.746(3) 0.2562(11) 0.052(5) Uani 0.5 1 d . U P A -1
H15 H 0.6225 0.6866 0.2859 0.063 Uiso 0.5 1 calc R . P A -1
C17 C 0.6520(8) 0.8516(19) 0.2881(11) 0.082(6) Uani 0.5 1 d . U P A -1
H17A H 0.6888 0.8253 0.3001 0.122 Uiso 0.5 1 calc GR . P A -1
H17B H 0.6415 0.8764 0.3209 0.122 Uiso 0.5 1 calc GR . P A -1
H17C H 0.6488 0.9151 0.2619 0.122 Uiso 0.5 1 calc GR . P A -1
C61 C 0.5169(6) 0.1928(13) 0.1650(7) 0.044(3) Uani 0.5 1 d . U P A -1
H61 H 0.529(7) 0.175(17) 0.199(8) 0.052 Uiso 0.5 1 d R . P B -1
C1 C 0.6868(7) 0.479(2) 0.2885(10) 0.039(2) Uani 0.5 1 d . U P A -1
C36 C 0.3243(8) 0.495(2) 0.2138(10) 0.039(2) Uani 0.5 1 d . U P A -1
C5 C 0.7344(7) 0.526(2) 0.2725(10) 0.058(6) Uani 0.5 1 d . U P A -1
H5A H 0.7299 0.6072 0.2625 0.069 Uiso 0.5 1 calc R . P A -1
H5B H 0.7414 0.4831 0.2413 0.069 Uiso 0.5 1 calc R . P A -1
C39 C 0.2284(11) 0.506(3) 0.1833(12) 0.047(6) Uani 0.5 1 d . U P A -1
H39A H 0.1979 0.5577 0.1683 0.057 Uiso 0.5 1 calc R . P A -1
H39B H 0.2180 0.4462 0.2058 0.057 Uiso 0.5 1 calc R . P A -1
C38 C 0.2477(6) 0.4552(17) 0.1353(7) 0.049(4) Uani 0.5 1 d . U P A -1
H38A H 0.2442 0.5104 0.1045 0.059 Uiso 0.5 1 calc R . P A -1
H38B H 0.2276 0.3859 0.1199 0.059 Uiso 0.5 1 calc R . P A -1
C63 C 0.5626(7) 0.1279(16) 0.1511(8) 0.061(4) Uani 0.5 1 d . U P A -1
H63A H 0.5484 0.0842 0.1165 0.092 Uiso 0.5 1 calc GR . P A -1
H63B H 0.5793 0.0765 0.1821 0.092 Uiso 0.5 1 calc GR . P A -1
H63C H 0.5890 0.1820 0.1459 0.092 Uiso 0.5 1 calc GR . P A -1
C2 C 0.7033(8) 0.414(2) 0.3305(11) 0.037(4) Uani 0.5 1 d . U P A -1
C21 C 0.6734(9) 0.1915(19) 0.3401(10) 0.038(4) Uani 0.5 1 d . U P A -1
H21 H 0.6512 0.1387 0.3553 0.045 Uiso 0.5 1 calc R . P A -1
C23 C 0.6533(13) 0.183(2) 0.2713(11) 0.043(5) Uani 0.5 1 d . U P A -1
H23A H 0.6167 0.2100 0.2575 0.064 Uiso 0.5 1 calc GR . P A -1
H23B H 0.6549 0.1038 0.2599 0.064 Uiso 0.5 1 calc GR . P A -1
H23C H 0.6762 0.2291 0.2554 0.064 Uiso 0.5 1 calc GR . P A -1
C22 C 0.7320(8) 0.1543(19) 0.3639(12) 0.050(6) Uani 0.5 1 d . U P A -1
H22A H 0.7546 0.2036 0.3489 0.075 Uiso 0.5 1 calc GR . P A -1
H22B H 0.7358 0.0759 0.3528 0.075 Uiso 0.5 1 calc GR . P A -1
H22C H 0.7426 0.1597 0.4050 0.075 Uiso 0.5 1 calc GR . P A -1
C18 C 0.6886(7) 0.3377(18) 0.4357(7) 0.034(3) Uani 0.5 1 d . U P A -1
H18 H 0.7273 0.3248 0.4418 0.041 Uiso 0.5 1 calc R . P A -1
C19 C 0.6848(8) 0.4543(18) 0.4611(9) 0.044(4) Uani 0.5 1 d . U P A -1
H19A H 0.6919 0.5130 0.4364 0.065 Uiso 0.5 1 calc GR . P A -1
H19B H 0.7109 0.4597 0.4981 0.065 Uiso 0.5 1 calc GR . P A -1
H19C H 0.6491 0.4648 0.4649 0.065 Uiso 0.5 1 calc GR . P A -1
C20 C 0.6718(10) 0.248(2) 0.4717(9) 0.050(5) Uani 0.5 1 d . U P A -1
H20A H 0.6380 0.2700 0.4777 0.075 Uiso 0.5 1 calc GR . P A -1
H20B H 0.6990 0.2420 0.5081 0.075 Uiso 0.5 1 calc GR . P A -1
H20C H 0.6678 0.1749 0.4525 0.075 Uiso 0.5 1 calc GR . P A -1
C24 C 0.5615(4) 0.3406(8) 0.3780(3) 0.040(2) Uani 0.5 1 d . U P A -1
C32 C 0.5567(4) 0.4295(7) 0.4128(4) 0.047(3) Uani 0.5 1 d G U P A -1
C31 C 0.5369(4) 0.4097(9) 0.4580(4) 0.049(4) Uani 0.5 1 d G U P A -1
H31 H 0.5336 0.4705 0.4818 0.059 Uiso 0.5 1 calc R . P A -1
C30 C 0.5218(4) 0.3011(11) 0.4684(4) 0.058(4) Uani 0.5 1 d G U P A -1
H30 H 0.5082 0.2877 0.4993 0.070 Uiso 0.5 1 calc R . P A -1
C29 C 0.5266(4) 0.2123(8) 0.4336(4) 0.058(4) Uani 0.5 1 d G U P A -1
H29 H 0.5164 0.1380 0.4407 0.070 Uiso 0.5 1 calc R . P A -1
C25 C 0.5465(4) 0.2320(7) 0.3884(4) 0.049(3) Uani 0.5 1 d G U P A -1
C33 C 0.5602(7) 0.5532(17) 0.3932(7) 0.054(3) Uani 0.5 1 d . U P A -1
H33 H 0.5888 0.5576 0.3741 0.065 Uiso 0.5 1 calc R . P A -1
C70 C 0.3994(5) 0.6399(14) 0.1149(7) 0.047(3) Uani 0.5 1 d . U P A -1
H70A H 0.3943 0.7165 0.1274 0.071 Uiso 0.5 1 calc GR . P A -1
H70B H 0.3806 0.5856 0.1320 0.071 Uiso 0.5 1 calc GR . P A -1
H70C H 0.3853 0.6357 0.0739 0.071 Uiso 0.5 1 calc GR . P A -1
C69 C 0.4887(6) 0.7022(14) 0.1109(8) 0.053(4) Uani 0.5 1 d . U P A -1
H69A H 0.4772 0.7021 0.0698 0.080 Uiso 0.5 1 calc GR . P A -1
H69B H 0.5269 0.6873 0.1244 0.080 Uiso 0.5 1 calc GR . P A -1
H69C H 0.4812 0.7762 0.1247 0.080 Uiso 0.5 1 calc GR . P A -1
C26 C 0.5430(9) 0.137(2) 0.3466(12) 0.058(5) Uani 0.5 1 d . U P A -1
H26 H 0.5653 0.1585 0.3218 0.069 Uiso 0.5 1 calc R . P A -1
C28 C 0.5656(10) 0.029(2) 0.3768(10) 0.083(6) Uani 0.5 1 d . U P A -1
H28A H 0.5986 0.0458 0.4060 0.125 Uiso 0.5 1 calc GR . P A -1
H28B H 0.5727 -0.0248 0.3499 0.125 Uiso 0.5 1 calc GR . P A -1
H28C H 0.5400 -0.0042 0.3941 0.125 Uiso 0.5 1 calc GR . P A -1
C27 C 0.4878(8) 0.1163(18) 0.3099(9) 0.063(4) Uani 0.5 1 d . U P A -1
H27A H 0.4635 0.1129 0.3332 0.095 Uiso 0.5 1 calc GR . P A -1
H27B H 0.4866 0.0445 0.2899 0.095 Uiso 0.5 1 calc GR . P A -1
H27C H 0.4772 0.1780 0.2827 0.095 Uiso 0.5 1 calc GR . P A -1
C59 C 0.4873(3) 0.4012(7) 0.1499(3) 0.032(2) Uani 0.5 1 d . U P A -1
C67 C 0.4685(4) 0.4908(6) 0.1134(4) 0.037(2) Uani 0.5 1 d G U P A -1
C66 C 0.4597(4) 0.4764(8) 0.0559(3) 0.047(3) Uani 0.5 1 d G U P A -1
H66 H 0.4469 0.5377 0.0310 0.057 Uiso 0.5 1 calc R . P A -1
C65 C 0.4696(4) 0.3724(9) 0.0350(2) 0.040(3) Uani 0.5 1 d G U P A -1
H65 H 0.4636 0.3625 -0.0043 0.048 Uiso 0.5 1 calc R . P A -1
C64 C 0.4884(4) 0.2827(7) 0.0715(3) 0.042(3) Uani 0.5 1 d G U P A -1
H64 H 0.4952 0.2116 0.0571 0.051 Uiso 0.5 1 calc R . P A -1
C60 C 0.4972(3) 0.2971(6) 0.1289(3) 0.038(2) Uani 0.5 1 d G U P A -1
Fe2 Fe 0.42103(9) 0.4265(2) 0.21409(11) 0.0303(6) Uani 0.5 1 d . U P A -1
P2 P 0.3458(6) 0.3110(12) 0.1449(7) 0.061(4) Uani 0.5 1 d . U P A -1
C37 C 0.3076(8) 0.428(3) 0.1652(13) 0.052(6) Uani 0.5 1 d . U P A -1
C46 C 0.3703(7) 0.6179(19) 0.3891(7) 0.042(4) Uani 0.5 1 d . U P A -1
H46 H 0.3673 0.5903 0.4239 0.051 Uiso 0.5 1 calc R . P A -1
C52 C 0.3344(7) 0.7726(16) 0.2015(8) 0.059(4) Uani 0.5 1 d . U P A -1
H52A H 0.3175 0.7107 0.1765 0.089 Uiso 0.5 1 calc GR . P A -1
H52B H 0.3359 0.8401 0.1791 0.089 Uiso 0.5 1 calc GR . P A -1
H52C H 0.3139 0.7893 0.2277 0.089 Uiso 0.5 1 calc GR . P A -1
C49 C 0.3802(8) 0.6998(16) 0.2858(9) 0.040(4) Uani 0.5 1 d . U P A -1
C51 C 0.4216(8) 0.8517(18) 0.2586(10) 0.074(5) Uani 0.5 1 d . U P A -1
H51A H 0.4509 0.8271 0.2907 0.111 Uiso 0.5 1 calc GR . P A -1
H51B H 0.3999 0.9072 0.2712 0.111 Uiso 0.5 1 calc GR . P A -1
H51C H 0.4360 0.8863 0.2303 0.111 Uiso 0.5 1 calc GR . P A -1
C8 C 0.6479(9) 0.3817(17) 0.1577(9) 0.053(4) Uani 0.5 1 d . U P A -1
H8 H 0.6631 0.3549 0.1972 0.063 Uiso 0.5 1 calc R . P A -1
C41 C 0.3765(10) 0.5847(18) 0.2950(8) 0.039(4) Uani 0.5 1 d . U P A -1
C42 C 0.3713(8) 0.5432(16) 0.3477(8) 0.039(3) Uani 0.5 1 d . U P A -1
C48 C 0.3788(9) 0.7753(17) 0.3295(9) 0.053(4) Uani 0.5 1 d . U P A -1
H48 H 0.3814 0.8545 0.3245 0.064 Uiso 0.5 1 calc R . P A -1
C50 C 0.3848(14) 0.742(3) 0.2310(12) 0.053(4) Uani 0.5 1 d . U P A -1
H50 H 0.4021 0.6875 0.2109 0.063 Uiso 0.5 1 calc R . P A -1
C53 C 0.3217(10) 0.298(2) 0.0718(11) 0.067(5) Uani 0.5 1 d . U P A -1
H53 H 0.2844 0.2713 0.0650 0.081 Uiso 0.5 1 calc R . P A -1
C54 C 0.3448(10) 0.219(3) 0.0415(13) 0.070(7) Uani 0.5 1 d . U P A -1
H54A H 0.3834 0.2179 0.0578 0.105 Uiso 0.5 1 calc GR . P A -1
H54B H 0.3359 0.2411 0.0020 0.105 Uiso 0.5 1 calc GR . P A -1
H54C H 0.3307 0.1428 0.0443 0.105 Uiso 0.5 1 calc GR . P A -1
C55 C 0.3166(12) 0.410(2) 0.0415(13) 0.072(7) Uani 0.5 1 d . U P A -1
H55A H 0.2927 0.4592 0.0545 0.109 Uiso 0.5 1 calc GR . P A -1
H55B H 0.3021 0.3971 0.0010 0.109 Uiso 0.5 1 calc GR . P A -1
H55C H 0.3515 0.4453 0.0494 0.109 Uiso 0.5 1 calc GR . P A -1
C45 C 0.3880(6) 0.3829(15) 0.4186(6) 0.050(3) Uani 0.5 1 d . U P A -1
H45A H 0.3622 0.4047 0.4383 0.075 Uiso 0.5 1 calc GR . P A -1
H45B H 0.4219 0.4204 0.4361 0.075 Uiso 0.5 1 calc GR . P A -1
H45C H 0.3930 0.3007 0.4209 0.075 Uiso 0.5 1 calc GR . P A -1
C10 C 0.6867(8) 0.3520(19) 0.1260(10) 0.071(5) Uani 0.5 1 d . U P A -1
H10A H 0.6713 0.3697 0.0861 0.106 Uiso 0.5 1 calc GR . P A -1
H10B H 0.6949 0.2711 0.1303 0.106 Uiso 0.5 1 calc GR . P A -1
H10C H 0.7194 0.3958 0.1409 0.106 Uiso 0.5 1 calc GR . P A -1
C3 C 0.7636(6) 0.3972(19) 0.3514(8) 0.057(5) Uani 0.5 1 d . U P A -1
H3A H 0.7769 0.3921 0.3929 0.068 Uiso 0.5 1 calc R . P A -1
H3B H 0.7755 0.3304 0.3343 0.068 Uiso 0.5 1 calc R . P A -1
C40 C 0.2773(7) 0.5717(19) 0.2186(9) 0.053(5) Uani 0.5 1 d . U P A -1
H40A H 0.2769 0.5791 0.2582 0.063 Uiso 0.5 1 calc R . P A -1
H40B H 0.2793 0.6480 0.2029 0.063 Uiso 0.5 1 calc R . P A -1
C4 C 0.7789(13) 0.507(4) 0.3295(13) 0.059(7) Uani 0.5 1 d . U P A -1
H4A H 0.8142 0.5004 0.3231 0.071 Uiso 0.5 1 calc R . P A -1
H4B H 0.7797 0.5693 0.3561 0.071 Uiso 0.5 1 calc R . P A -1
C58 C 0.2812(8) 0.115(2) 0.1423(14) 0.060(6) Uani 0.5 1 d . U P A -1
H58A H 0.2558 0.1756 0.1270 0.090 Uiso 0.5 1 calc GR . P A -1
H58B H 0.2700 0.0733 0.1710 0.090 Uiso 0.5 1 calc GR . P A -1
H58C H 0.2828 0.0634 0.1120 0.090 Uiso 0.5 1 calc GR . P A -1
C56 C 0.3356(11) 0.166(2) 0.1685(14) 0.061(5) Uani 0.5 1 d . U P A -1
H56 H 0.3627 0.1148 0.1603 0.073 Uiso 0.5 1 calc R . P A -1
C57 C 0.3395(18) 0.157(4) 0.2238(16) 0.078(9) Uani 0.5 1 d . U P A -1
H57A H 0.3746 0.1830 0.2460 0.117 Uiso 0.5 1 calc GR . P A -1
H57B H 0.3344 0.0783 0.2330 0.117 Uiso 0.5 1 calc GR . P A -1
H57C H 0.3122 0.2045 0.2323 0.117 Uiso 0.5 1 calc GR . P A -1
C34 C 0.5067(7) 0.5878(15) 0.3504(8) 0.056(4) Uani 0.5 1 d . U P A -1
H34A H 0.4776 0.5748 0.3670 0.084 Uiso 0.5 1 calc GR . P A -1
H34B H 0.5008 0.5422 0.3162 0.084 Uiso 0.5 1 calc GR . P A -1
H34C H 0.5078 0.6681 0.3409 0.084 Uiso 0.5 1 calc GR . P A -1
C47 C 0.3736(8) 0.7323(17) 0.3813(9) 0.051(4) Uani 0.5 1 d . U P A -1
H47 H 0.3724 0.7831 0.4105 0.062 Uiso 0.5 1 calc R . P A -1
C62 C 0.4718(10) 0.1115(19) 0.1634(11) 0.051(5) Uani 0.5 1 d . U P . .
H62A H 0.4856 0.0457 0.1871 0.077 Uiso 0.5 1 calc GR . P A .
H62B H 0.4555 0.0865 0.1246 0.077 Uiso 0.5 1 calc GR . P . .
H62C H 0.4451 0.1497 0.1774 0.077 Uiso 0.5 1 calc GR . P . .
C16 C 0.5605(5) 0.7868(11) 0.2638(7) 0.111(5) Uani 1 1 d . U . . .
H16A H 0.5461 0.8474 0.2368 0.167 Uiso 1 1 calc GR . . A .
H16B H 0.5665 0.8154 0.3021 0.167 Uiso 1 1 calc GR . . . .
H16C H 0.5353 0.7237 0.2573 0.167 Uiso 1 1 calc GR . . . .


_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 2.031(11) . ?
Fe1 N1 2.16(3) . ?
Fe1 N4 1.913(10) . ?
P1 N2 1.691(15) . ?
P1 C2 1.78(2) . ?
P1 C21 1.82(2) . ?
P1 C18 1.879(19) . ?
N2 C24 1.471(12) . ?
N1 C6 1.40(3) . ?
N1 C1 1.40(3) . ?
N3 C36 1.34(3) . ?
N3 Fe2 1.93(3) . ?
N3 C41 1.49(3) . ?
N4 C59 1.454(12) . ?
N4 Fe2 1.908(10) . ?
C68 H68 1.0000 . ?
C68 C70 1.54(2) . ?
C68 C69 1.52(2) . ?
C68 C67 1.543(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.48(3) . ?
C6 C7 1.3900 . ?
C6 C14 1.3900 . ?
C7 C11 1.3900 . ?
C7 C8 1.54(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.55(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.54(2) . ?
C43 C42 1.48(3) . ?
C43 C45 1.58(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.50(3) . ?
C15 H15 1.0000 . ?
C15 C17 1.67(4) . ?
C15 C16 1.52(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C61 H61 0.85(18) . ?
C61 C63 1.55(2) . ?
C61 C60 1.526(17) . ?
C61 C62 1.52(3) . ?
C1 C5 1.52(3) . ?
C1 C2 1.27(3) . ?
C36 C37 1.41(3) . ?
C36 C40 1.57(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.57(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.55(3) . ?
C39 C40 1.54(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.57(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 C3 1.53(2) . ?
C21 H21 1.0000 . ?
C21 C23 1.64(3) . ?
C21 C22 1.55(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.53(3) . ?
C18 C20 1.53(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 C32 1.3900 . ?
C24 C25 1.3900 . ?
C32 C31 1.3900 . ?
C32 C33 1.55(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C25 1.3900 . ?
C25 C26 1.51(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.56(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C28 1.51(4) . ?
C26 C27 1.50(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C59 C67 1.3900 . ?
C59 C60 1.3900 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C60 1.3900 . ?
Fe2 P2 2.604(17) . ?
P2 C37 1.86(3) . ?
P2 C53 1.75(3) . ?
P2 C56 1.86(3) . ?
C46 H46 0.9500 . ?
C46 C42 1.36(2) . ?
C46 C47 1.37(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C50 1.37(4) . ?
C49 C41 1.39(2) . ?
C49 C48 1.42(2) . ?
C49 C50 1.49(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.65(4) . ?
C8 H8 1.0000 . ?
C8 C10 1.50(3) . ?
C41 C42 1.44(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.43(3) . ?
C50 H50 1.0000 . ?
C53 H53 1.0000 . ?
C53 C54 1.44(3) . ?
C53 C55 1.51(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.50(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C56 1.51(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.35(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C47 H47 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 94.5(8) . . ?
N4 Fe1 N2 130.5(4) . . ?
N4 Fe1 N1 134.8(8) . . ?
N2 P1 C2 122.5(10) . . ?
N2 P1 C21 112.4(10) . . ?
N2 P1 C18 112.0(9) . . ?
C2 P1 C21 100.9(13) . . ?
C2 P1 C18 104.8(12) . . ?
C21 P1 C18 101.9(10) . . ?
P1 N2 Fe1 116.2(7) . . ?
C24 N2 Fe1 123.2(7) . . ?
C24 N2 P1 120.6(8) . . ?
C6 N1 Fe1 112.9(15) . . ?
C6 N1 C1 116(2) . . ?
C1 N1 Fe1 129.2(19) . . ?
C36 N3 Fe2 108(2) . . ?
C36 N3 C41 111(2) . . ?
C41 N3 Fe2 138.4(18) . . ?
C59 N4 Fe1 118.1(7) . . ?
C59 N4 Fe2 106.1(6) . . ?
Fe2 N4 Fe1 135.4(6) . . ?
C70 C68 H68 107.6 . . ?
C69 C68 H68 107.6 . . ?
C69 C68 C70 109.3(12) . . ?
C69 C68 C67 113.6(12) . . ?
C67 C68 H68 107.6 . . ?
C67 C68 C70 110.8(13) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C7 C6 N1 119.7(15) . . ?
C7 C6 C14 120.0 . . ?
C14 C6 N1 120.3(15) . . ?
C6 C7 C11 120.0 . . ?
C6 C7 C8 124.7(12) . . ?
C11 C7 C8 115.3(12) . . ?
C7 C11 H11 120.0 . . ?
C7 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C6 C14 C15 122.2(14) . . ?
C13 C14 C6 120.0 . . ?
C13 C14 C15 117.8(14) . . ?
C44 C43 H43 107.1 . . ?
C44 C43 C45 108.5(14) . . ?
C42 C43 H43 107.1 . . ?
C42 C43 C44 114.7(14) . . ?
C42 C43 C45 111.9(14) . . ?
C45 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C14 C15 H15 100.5 . . ?
C14 C15 C17 125(2) . . ?
C17 C15 H15 100.5 . . ?
C16 C15 C14 125(2) . . ?
C16 C15 H15 100.5 . . ?
C16 C15 C17 100(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C63 C61 H61 90(10) . . ?
C60 C61 H61 140(10) . . ?
C60 C61 C63 115.0(13) . . ?
C62 C61 H61 87(10) . . ?
C62 C61 C63 109.4(15) . . ?
C62 C61 C60 111.4(14) . . ?
N1 C1 C5 121(2) . . ?
C2 C1 N1 130(2) . . ?
C2 C1 C5 108.9(16) . . ?
N3 C36 C37 127(2) . . ?
N3 C36 C40 124(2) . . ?
C37 C36 C40 109.6(17) . . ?
C1 C5 H5A 111.8 . . ?
C1 C5 H5B 111.8 . . ?
C1 C5 C4 99.7(19) . . ?
H5A C5 H5B 109.6 . . ?
C4 C5 H5A 111.8 . . ?
C4 C5 H5B 111.8 . . ?
H39A C39 H39B 109.1 . . ?
C38 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C40 C39 C38 103(2) . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C39 C38 C37 103.0(16) . . ?
H38A C38 H38B 109.1 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C1 C2 P1 121.4(17) . . ?
C1 C2 C3 115.5(18) . . ?
C3 C2 P1 122.7(16) . . ?
P1 C21 H21 107.7 . . ?
C23 C21 P1 106.2(15) . . ?
C23 C21 H21 107.7 . . ?
C22 C21 P1 115.7(15) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 111(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C18 H18 105.1 . . ?
C19 C18 P1 112.6(12) . . ?
C19 C18 H18 105.1 . . ?
C19 C18 C20 108.5(16) . . ?
C20 C18 P1 119.2(14) . . ?
C20 C18 H18 105.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C24 N2 117.2(8) . . ?
C32 C24 C25 120.0 . . ?
C25 C24 N2 121.6(8) . . ?
C24 C32 C31 120.0 . . ?
C24 C32 C33 119.5(9) . . ?
C31 C32 C33 118.8(9) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C25 120.0 . . ?
C25 C29 H29 120.0 . . ?
C24 C25 C26 121.4(13) . . ?
C29 C25 C24 120.0 . . ?
C29 C25 C26 117.9(13) . . ?
C35 C33 C32 114.0(15) . . ?
C35 C33 H33 108.6 . . ?
C35 C33 C34 107.4(15) . . ?
C32 C33 H33 108.6 . . ?
C32 C33 C34 109.7(14) . . ?
C34 C33 H33 108.6 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C25 C26 H26 107.8 . . ?
C28 C26 C25 110(2) . . ?
C28 C26 H26 107.8 . . ?
C27 C26 C25 113.2(19) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 110(2) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C67 C59 N4 119.9(7) . . ?
C67 C59 C60 120.0 . . ?
C60 C59 N4 119.9(7) . . ?
C59 C67 C68 124.1(8) . . ?
C66 C67 C68 115.9(8) . . ?
C66 C67 C59 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C64 C65 120.0 . . ?
C60 C64 H64 120.0 . . ?
C59 C60 C61 124.3(8) . . ?
C64 C60 C61 115.7(8) . . ?
C64 C60 C59 120.0 . . ?
N3 Fe2 P2 94.0(8) . . ?
N4 Fe2 N3 146.9(8) . . ?
N4 Fe2 P2 119.0(5) . . ?
C37 P2 Fe2 78.5(9) . . ?
C53 P2 Fe2 135.3(13) . . ?
C53 P2 C37 106.5(15) . . ?
C53 P2 C56 101.8(15) . . ?
C56 P2 Fe2 115.3(12) . . ?
C56 P2 C37 117.3(16) . . ?
C36 C37 C38 108.1(19) . . ?
C36 C37 P2 126(2) . . ?
C38 C37 P2 125.0(17) . . ?
C42 C46 H46 119.4 . . ?
C42 C46 C47 121.2(18) . . ?
C47 C46 H46 119.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C41 C49 C48 118.2(19) . . ?
C41 C49 C50 120(2) . . ?
C48 C49 C50 121(2) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C7 C8 H8 107.6 . . ?
C9 C8 C7 107.8(17) . . ?
C9 C8 H8 107.6 . . ?
C10 C8 C7 115.7(16) . . ?
C10 C8 C9 110.1(17) . . ?
C10 C8 H8 107.6 . . ?
C49 C41 N3 120.7(19) . . ?
C49 C41 C42 120.9(16) . . ?
C42 C41 N3 118.3(19) . . ?
C46 C42 C43 122.0(17) . . ?
C46 C42 C41 119.5(16) . . ?
C41 C42 C43 118.5(15) . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0(17) . . ?
C47 C48 H48 120.0 . . ?
C52 C50 C49 105(2) . . ?
C52 C50 C51 112(3) . . ?
C52 C50 H50 114.5 . . ?
C49 C50 C51 94(2) . . ?
C49 C50 H50 114.5 . . ?
C51 C50 H50 114.5 . . ?
P2 C53 H53 104.4 . . ?
C54 C53 P2 121(2) . . ?
C54 C53 H53 104.4 . . ?
C54 C53 C55 107(2) . . ?
C55 C53 P2 113.3(19) . . ?
C55 C53 H53 104.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C3 H3A 112.3 . . ?
C2 C3 H3B 112.3 . . ?
H3A C3 H3B 109.9 . . ?
C4 C3 C2 97.4(19) . . ?
C4 C3 H3A 112.3 . . ?
C4 C3 H3B 112.3 . . ?
C36 C40 H40A 111.3 . . ?
C36 C40 H40B 111.3 . . ?
C39 C40 C36 102.5(17) . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
C5 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C3 C4 C5 104(2) . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
P2 C56 H56 108.3 . . ?
C58 C56 P2 115.8(19) . . ?
C58 C56 H56 108.3 . . ?
C57 C56 P2 114(3) . . ?
C57 C56 C58 101(3) . . ?
C57 C56 H56 108.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C46 C47 C48 120.3(17) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C24 C32 -87.2(9) . . . . ?
Fe1 N2 C24 C25 105.4(9) . . . . ?
Fe1 N1 C6 C7 -87.9(19) . . . . ?
Fe1 N1 C6 C14 93.2(15) . . . . ?
Fe1 N1 C1 C5 169(2) . . . . ?
Fe1 N1 C1 C2 -7(4) . . . . ?
Fe1 N4 C59 C67 -106.8(7) . . . . ?
Fe1 N4 C59 C60 78.9(8) . . . . ?
P1 N2 C24 C32 90.5(10) . . . . ?
P1 N2 C24 C25 -76.9(11) . . . . ?
P1 C2 C3 C4 -162(3) . . . . ?
N2 P1 C2 C1 -13(3) . . . . ?
N2 P1 C2 C3 174.3(18) . . . . ?
N2 P1 C21 C23 65(2) . . . . ?
N2 P1 C21 C22 -171.1(17) . . . . ?
N2 P1 C18 C19 -63.5(14) . . . . ?
N2 P1 C18 C20 65.4(18) . . . . ?
N2 C24 C32 C31 -167.6(9) . . . . ?
N2 C24 C32 C33 27.3(11) . . . . ?
N2 C24 C25 C29 167.1(9) . . . . ?
N2 C24 C25 C26 -22.6(15) . . . . ?
N1 C6 C7 C11 -179(2) . . . . ?
N1 C6 C7 C8 0(2) . . . . ?
N1 C6 C14 C13 179(2) . . . . ?
N1 C6 C14 C15 0(2) . . . . ?
N1 C1 C5 C4 163(3) . . . . ?
N1 C1 C2 P1 1(4) . . . . ?
N1 C1 C2 C3 174(2) . . . . ?
N3 C36 C37 C38 -176(2) . . . . ?
N3 C36 C37 P2 12(4) . . . . ?
N3 C36 C40 C39 -162(3) . . . . ?
N3 C41 C42 C43 4(3) . . . . ?
N3 C41 C42 C46 -176(2) . . . . ?
N4 C59 C67 C68 9.1(11) . . . . ?
N4 C59 C67 C66 -174.3(8) . . . . ?
N4 C59 C60 C61 -4.7(11) . . . . ?
N4 C59 C60 C64 174.3(8) . . . . ?
C68 C67 C66 C65 176.9(9) . . . . ?
C6 N1 C1 C5 6(3) . . . . ?
C6 N1 C1 C2 -169(3) . . . . ?
C6 C7 C11 C12 0.0 . . . . ?
C6 C7 C8 C9 96.6(17) . . . . ?
C6 C7 C8 C10 -139.6(16) . . . . ?
C6 C14 C15 C17 118(2) . . . . ?
C6 C14 C15 C16 -104(2) . . . . ?
C7 C6 C14 C13 0.0 . . . . ?
C7 C6 C14 C15 -179(2) . . . . ?
C7 C11 C12 C13 0.0 . . . . ?
C11 C7 C8 C9 -84.8(17) . . . . ?
C11 C7 C8 C10 39(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C6 0.0 . . . . ?
C12 C13 C14 C15 179(2) . . . . ?
C13 C14 C15 C17 -62(3) . . . . ?
C13 C14 C15 C16 76(3) . . . . ?
C14 C6 C7 C11 0.0 . . . . ?
C14 C6 C7 C8 178.6(16) . . . . ?
C44 C43 C42 C46 96.7(19) . . . . ?
C44 C43 C42 C41 -82.8(18) . . . . ?
C1 N1 C6 C7 77(2) . . . . ?
C1 N1 C6 C14 -102(2) . . . . ?
C1 C5 C4 C3 36(3) . . . . ?
C1 C2 C3 C4 25(3) . . . . ?
C36 N3 C41 C49 -80(3) . . . . ?
C36 N3 C41 C42 95(2) . . . . ?
C5 C1 C2 P1 -175(2) . . . . ?
C5 C1 C2 C3 -2(3) . . . . ?
C39 C38 C37 C36 -22(3) . . . . ?
C39 C38 C37 P2 150(3) . . . . ?
C38 C39 C40 C36 -35(3) . . . . ?
C63 C61 C60 C59 -134.7(12) . . . . ?
C63 C61 C60 C64 46.3(15) . . . . ?
C2 P1 N2 Fe1 28.5(17) . . . . ?
C2 P1 N2 C24 -149.3(15) . . . . ?
C2 P1 C21 C23 -67(2) . . . . ?
C2 P1 C21 C22 57(2) . . . . ?
C2 P1 C18 C19 71.3(15) . . . . ?
C2 P1 C18 C20 -159.8(17) . . . . ?
C2 C1 C5 C4 -21(3) . . . . ?
C2 C3 C4 C5 -35(3) . . . . ?
C21 P1 N2 Fe1 -91.8(11) . . . . ?
C21 P1 N2 C24 90.3(13) . . . . ?
C21 P1 C2 C1 112(2) . . . . ?
C21 P1 C2 C3 -60(2) . . . . ?
C21 P1 C18 C19 176.1(13) . . . . ?
C21 P1 C18 C20 -55.0(18) . . . . ?
C18 P1 N2 Fe1 154.2(8) . . . . ?
C18 P1 N2 C24 -23.7(14) . . . . ?
C18 P1 C2 C1 -142(2) . . . . ?
C18 P1 C2 C3 45(3) . . . . ?
C18 P1 C21 C23 -175.3(18) . . . . ?
C18 P1 C21 C22 -51(2) . . . . ?
C24 C32 C31 C30 0.0 . . . . ?
C24 C32 C33 C35 -161.3(12) . . . . ?
C24 C32 C33 C34 78.3(14) . . . . ?
C24 C25 C26 C28 138.4(16) . . . . ?
C24 C25 C26 C27 -98(2) . . . . ?
C32 C24 C25 C29 0.0 . . . . ?
C32 C24 C25 C26 170.3(14) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C32 C33 C35 33.4(17) . . . . ?
C31 C32 C33 C34 -87.0(13) . . . . ?
C31 C30 C29 C25 0.0 . . . . ?
C30 C29 C25 C24 0.0 . . . . ?
C30 C29 C25 C26 -170.7(14) . . . . ?
C29 C25 C26 C28 -51(2) . . . . ?
C29 C25 C26 C27 72(2) . . . . ?
C25 C24 C32 C31 0.0 . . . . ?
C25 C24 C32 C33 -165.1(11) . . . . ?
C33 C32 C31 C30 165.2(11) . . . . ?
C70 C68 C67 C59 -112.4(11) . . . . ?
C70 C68 C67 C66 70.9(12) . . . . ?
C69 C68 C67 C59 124.2(11) . . . . ?
C69 C68 C67 C66 -52.5(15) . . . . ?
C59 C67 C66 C65 0.0 . . . . ?
C67 C59 C60 C61 -178.9(10) . . . . ?
C67 C59 C60 C64 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C60 0.0 . . . . ?
C65 C64 C60 C61 179.0(10) . . . . ?
C65 C64 C60 C59 0.0 . . . . ?
C60 C59 C67 C68 -176.6(10) . . . . ?
C60 C59 C67 C66 0.0 . . . . ?
Fe2 N3 C36 C37 12(3) . . . . ?
Fe2 N3 C36 C40 -163.1(17) . . . . ?
Fe2 N3 C41 C49 81(3) . . . . ?
Fe2 N3 C41 C42 -104(3) . . . . ?
Fe2 N4 C59 C67 66.7(7) . . . . ?
Fe2 N4 C59 C60 -107.6(6) . . . . ?
Fe2 P2 C37 C36 -21(2) . . . . ?
Fe2 P2 C37 C38 168(3) . . . . ?
Fe2 P2 C53 C54 87(3) . . . . ?
Fe2 P2 C53 C55 -44(3) . . . . ?
Fe2 P2 C56 C58 157(2) . . . . ?
Fe2 P2 C56 C57 40(3) . . . . ?
C37 C36 C40 C39 23(3) . . . . ?
C37 P2 C53 C54 177(2) . . . . ?
C37 P2 C53 C55 47(2) . . . . ?
C37 P2 C56 C58 67(3) . . . . ?
C37 P2 C56 C57 -50(4) . . . . ?
C49 C41 C42 C43 179.1(17) . . . . ?
C49 C41 C42 C46 0(2) . . . . ?
C49 C48 C47 C46 1(3) . . . . ?
C8 C7 C11 C12 -178.7(15) . . . . ?
C41 N3 C36 C37 179(2) . . . . ?
C41 N3 C36 C40 4(3) . . . . ?
C41 C49 C48 C47 0(2) . . . . ?
C41 C49 C50 C52 98(3) . . . . ?
C41 C49 C50 C51 -147.8(18) . . . . ?
C42 C46 C47 C48 -1(2) . . . . ?
C48 C49 C41 N3 175(2) . . . . ?
C48 C49 C41 C42 0(2) . . . . ?
C48 C49 C50 C52 -81(3) . . . . ?
C48 C49 C50 C51 33(3) . . . . ?
C50 C49 C41 N3 -4(3) . . . . ?
C50 C49 C41 C42 -179(2) . . . . ?
C50 C49 C48 C47 179(2) . . . . ?
C53 P2 C37 C36 -155(3) . . . . ?
C53 P2 C37 C38 34(3) . . . . ?
C53 P2 C56 C58 -48(3) . . . . ?
C53 P2 C56 C57 -166(3) . . . . ?
C45 C43 C42 C46 -28(2) . . . . ?
C45 C43 C42 C41 153.0(15) . . . . ?
C40 C36 C37 C38 0(3) . . . . ?
C40 C36 C37 P2 -172(2) . . . . ?
C40 C39 C38 C37 35(3) . . . . ?
C56 P2 C37 C36 92(3) . . . . ?
C56 P2 C37 C38 -79(3) . . . . ?
C56 P2 C53 C54 -60(3) . . . . ?
C56 P2 C53 C55 170(2) . . . . ?
C47 C46 C42 C43 -178.7(16) . . . . ?
C47 C46 C42 C41 1(2) . . . . ?
C62 C61 C60 C59 100.0(15) . . . . ?
C62 C61 C60 C64 -79.0(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.539 -0.039 0.000 570.8 120.9 ?
2 -0.254 0.754 0.500 570.8 120.9 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method n-pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
