# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_13srv193
_audit_creation_date             2013-07-12
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C27 H25 Fe0.5 N P2), 2(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H56 B2 F8 Fe N4 P4'
_chemical_formula_weight         1162.42
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8867(6)
_cell_length_b                   15.6956(6)
_cell_length_c                   21.8725(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.957(2)
_cell_angle_gamma                90.00
_cell_volume                     5545.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      2.75
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.165
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83155
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.87
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                12322
_reflns_number_total             16176
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.30C (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         16176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C12A(H12A), C13A(H13A),
 C14A(H14A), C15A(H15A), C16A(H16A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.01049(6) Uani 1 2 d S . .
P1 P 0.40444(2) 0.39485(2) 0.494998(18) 0.01270(8) Uani 1 1 d . . .
P2 P 0.49351(2) 0.47733(2) 0.602130(18) 0.01247(8) Uani 1 1 d . . .
N1 N 0.58398(8) 0.41592(8) 0.51321(6) 0.0142(2) Uani 1 1 d . . .
C1 C 0.44005(10) 0.37490(10) 0.58129(7) 0.0160(3) Uani 1 1 d . . .
H1A H 0.4782 0.3257 0.5926 0.019 Uiso 1 1 calc R . .
H1B H 0.3937 0.3679 0.6001 0.019 Uiso 1 1 calc R . .
C2 C 0.63867(11) 0.37178(10) 0.51753(8) 0.0186(3) Uani 1 1 d . . .
C3 C 0.71075(12) 0.31866(13) 0.52136(10) 0.0317(4) Uani 1 1 d . . .
H3A H 0.7296 0.3284 0.4836 0.048 Uiso 1 1 calc R . .
H3B H 0.6959 0.2586 0.5231 0.048 Uiso 1 1 calc R . .
H3C H 0.7553 0.3333 0.5599 0.048 Uiso 1 1 calc R . .
C11 C 0.40424(10) 0.29318(10) 0.45482(7) 0.0157(3) Uani 1 1 d . . .
C12 C 0.38016(12) 0.29119(11) 0.38823(8) 0.0225(3) Uani 1 1 d . . .
H12 H 0.3591 0.3413 0.3647 0.027 Uiso 1 1 calc R . .
C13 C 0.38675(12) 0.21653(12) 0.35605(9) 0.0266(4) Uani 1 1 d . . .
H13 H 0.3711 0.2160 0.3107 0.032 Uiso 1 1 calc R . .
C14 C 0.41606(12) 0.14305(12) 0.38985(9) 0.0274(4) Uani 1 1 d . . .
H14 H 0.4211 0.0921 0.3678 0.033 Uiso 1 1 calc R . .
C15 C 0.43797(13) 0.14406(12) 0.45576(10) 0.0310(4) Uani 1 1 d . . .
H15 H 0.4570 0.0932 0.4790 0.037 Uiso 1 1 calc R . .
C16 C 0.43245(12) 0.21894(11) 0.48861(8) 0.0245(4) Uani 1 1 d . . .
H16 H 0.4480 0.2191 0.5340 0.029 Uiso 1 1 calc R . .
C21 C 0.29690(10) 0.42804(10) 0.47383(7) 0.0150(3) Uani 1 1 d . . .
C22 C 0.26266(10) 0.46429(11) 0.41356(8) 0.0210(3) Uani 1 1 d . . .
H22 H 0.2955 0.4700 0.3852 0.025 Uiso 1 1 calc R . .
C23 C 0.18110(11) 0.49204(12) 0.39482(9) 0.0260(4) Uani 1 1 d . . .
H23 H 0.1584 0.5164 0.3537 0.031 Uiso 1 1 calc R . .
C24 C 0.13239(11) 0.48439(11) 0.43588(10) 0.0253(4) Uani 1 1 d . . .
H24 H 0.0763 0.5027 0.4228 0.030 Uiso 1 1 calc R . .
C25 C 0.16650(11) 0.44970(11) 0.49615(9) 0.0229(4) Uani 1 1 d . . .
H25 H 0.1338 0.4455 0.5248 0.027 Uiso 1 1 calc R . .
C26 C 0.24786(10) 0.42107(10) 0.51519(8) 0.0183(3) Uani 1 1 d . . .
H26 H 0.2702 0.3967 0.5564 0.022 Uiso 1 1 calc R . .
C31 C 0.58746(10) 0.45886(10) 0.66672(7) 0.0145(3) Uani 1 1 d . . .
C32 C 0.63436(10) 0.38543(10) 0.66736(8) 0.0180(3) Uani 1 1 d . . .
H32 H 0.6124 0.3405 0.6382 0.022 Uiso 1 1 calc R . .
C33 C 0.71278(11) 0.37764(11) 0.71024(8) 0.0226(3) Uani 1 1 d . . .
H33 H 0.7438 0.3270 0.7110 0.027 Uiso 1 1 calc R . .
C34 C 0.74610(11) 0.44387(12) 0.75212(8) 0.0241(4) Uani 1 1 d . . .
H34 H 0.8008 0.4397 0.7800 0.029 Uiso 1 1 calc R . .
C35 C 0.69907(11) 0.51591(11) 0.75290(8) 0.0216(3) Uani 1 1 d . . .
H35 H 0.7213 0.5605 0.7822 0.026 Uiso 1 1 calc R . .
C36 C 0.61972(10) 0.52349(11) 0.71123(8) 0.0179(3) Uani 1 1 d . . .
H36 H 0.5873 0.5725 0.7129 0.021 Uiso 1 1 calc R . .
C41 C 0.42931(10) 0.54485(11) 0.63557(7) 0.0171(3) Uani 1 1 d . . .
C42 C 0.37501(11) 0.51119(13) 0.66676(8) 0.0259(4) Uani 1 1 d . . .
H42 H 0.3707 0.4513 0.6710 0.031 Uiso 1 1 calc R . .
C43 C 0.32718(12) 0.56569(16) 0.69160(10) 0.0359(5) Uani 1 1 d . . .
H43 H 0.2894 0.5426 0.7119 0.043 Uiso 1 1 calc R . .
C44 C 0.33409(13) 0.65336(15) 0.68700(10) 0.0374(5) Uani 1 1 d . . .
H44 H 0.3014 0.6901 0.7043 0.045 Uiso 1 1 calc R . .
C45 C 0.38872(13) 0.68709(13) 0.65704(9) 0.0327(4) Uani 1 1 d . . .
H45 H 0.3942 0.7471 0.6543 0.039 Uiso 1 1 calc R . .
C46 C 0.43551(11) 0.63306(11) 0.63098(8) 0.0225(3) Uani 1 1 d . . .
H46 H 0.4722 0.6565 0.6098 0.027 Uiso 1 1 calc R . .
Fe1A Fe 0.5000 0.5000 1.0000 0.01120(6) Uani 1 2 d S . .
P1A P 0.38506(2) 0.43408(2) 0.936139(19) 0.01319(8) Uani 1 1 d . . .
P2A P 0.51420(2) 0.49678(2) 0.899488(18) 0.01271(8) Uani 1 1 d . . .
N1A N 0.44421(8) 0.60536(8) 0.97846(6) 0.0142(2) Uani 1 1 d . . .
C1A C 0.40347(10) 0.47466(10) 0.86236(7) 0.0154(3) Uani 1 1 d . . .
H1AA H 0.3938 0.4310 0.8283 0.019 Uiso 1 1 calc R . .
H1AB H 0.3711 0.5267 0.8459 0.019 Uiso 1 1 calc R . .
C2A C 0.41465(10) 0.67124(10) 0.97093(8) 0.0181(3) Uani 1 1 d . . .
C3A C 0.37853(13) 0.75592(11) 0.96530(10) 0.0296(4) Uani 1 1 d . . .
H3AA H 0.3954 0.7884 0.9329 0.044 Uiso 1 1 calc R . .
H3AB H 0.3978 0.7852 1.0065 0.044 Uiso 1 1 calc R . .
H3AC H 0.3180 0.7513 0.9527 0.044 Uiso 1 1 calc R . .
C11A C 0.27869(10) 0.46013(11) 0.93152(8) 0.0176(3) Uani 1 1 d . . .
C12A C 0.23187(13) 0.40421(14) 0.95620(12) 0.0415(6) Uani 1 1 d . . .
H12A H 0.2557 0.3521 0.9749 0.050 Uiso 1 1 calc R . .
C13A C 0.15070(15) 0.42355(17) 0.95380(15) 0.0555(8) Uani 1 1 d . . .
H13A H 0.1195 0.3847 0.9708 0.067 Uiso 1 1 calc R . .
C14A C 0.11543(13) 0.49904(14) 0.92684(11) 0.0359(5) Uani 1 1 d . . .
H14A H 0.0594 0.5114 0.9240 0.043 Uiso 1 1 calc R . .
C15A C 0.16174(11) 0.55667(12) 0.90404(9) 0.0258(4) Uani 1 1 d . . .
H15A H 0.1380 0.6095 0.8867 0.031 Uiso 1 1 calc R . .
C16A C 0.24306(10) 0.53775(11) 0.90631(8) 0.0210(3) Uani 1 1 d . . .
H16A H 0.2746 0.5778 0.8906 0.025 Uiso 1 1 calc R . .
C21A C 0.38897(10) 0.31860(10) 0.93405(8) 0.0160(3) Uani 1 1 d . . .
C22A C 0.40275(10) 0.27463(10) 0.99188(8) 0.0189(3) Uani 1 1 d . . .
H22A H 0.4071 0.3053 1.0302 0.023 Uiso 1 1 calc R . .
C23A C 0.41005(12) 0.18670(11) 0.99363(9) 0.0242(4) Uani 1 1 d . . .
H23A H 0.4193 0.1573 1.0330 0.029 Uiso 1 1 calc R . .
C24A C 0.40394(13) 0.14155(11) 0.93798(10) 0.0287(4) Uani 1 1 d . . .
H24A H 0.4095 0.0813 0.9393 0.034 Uiso 1 1 calc R . .
C25A C 0.38974(13) 0.18438(12) 0.88055(9) 0.0290(4) Uani 1 1 d . . .
H25A H 0.3852 0.1533 0.8424 0.035 Uiso 1 1 calc R . .
C26A C 0.38210(11) 0.27258(11) 0.87821(8) 0.0222(3) Uani 1 1 d . . .
H26A H 0.3722 0.3015 0.8385 0.027 Uiso 1 1 calc R . .
C31A C 0.54231(10) 0.59301(10) 0.86442(7) 0.0152(3) Uani 1 1 d . . .
C32A C 0.48573(11) 0.65785(11) 0.83983(8) 0.0205(3) Uani 1 1 d . . .
H32A H 0.4288 0.6498 0.8363 0.025 Uiso 1 1 calc R . .
C33A C 0.51228(12) 0.73439(11) 0.82043(9) 0.0263(4) Uani 1 1 d . . .
H33A H 0.4733 0.7783 0.8034 0.032 Uiso 1 1 calc R . .
C34A C 0.59520(12) 0.74698(11) 0.82577(9) 0.0255(4) Uani 1 1 d . . .
H34A H 0.6131 0.7995 0.8128 0.031 Uiso 1 1 calc R . .
C35A C 0.65204(12) 0.68268(11) 0.85007(9) 0.0236(4) Uani 1 1 d . . .
H35A H 0.7089 0.6911 0.8535 0.028 Uiso 1 1 calc R . .
C36A C 0.62583(11) 0.60611(11) 0.86932(8) 0.0196(3) Uani 1 1 d . . .
H36A H 0.6650 0.5623 0.8860 0.023 Uiso 1 1 calc R . .
C41A C 0.57094(10) 0.41181(10) 0.87501(7) 0.0160(3) Uani 1 1 d . . .
C42A C 0.53902(11) 0.36950(11) 0.81696(8) 0.0196(3) Uani 1 1 d . . .
H42A H 0.4863 0.3851 0.7894 0.024 Uiso 1 1 calc R . .
C43A C 0.58369(12) 0.30478(11) 0.79918(9) 0.0250(4) Uani 1 1 d . . .
H43A H 0.5614 0.2760 0.7597 0.030 Uiso 1 1 calc R . .
C44A C 0.66087(12) 0.28211(12) 0.83912(9) 0.0275(4) Uani 1 1 d . . .
H44A H 0.6910 0.2371 0.8272 0.033 Uiso 1 1 calc R . .
C45A C 0.69417(12) 0.32489(12) 0.89634(9) 0.0260(4) Uani 1 1 d . . .
H45A H 0.7475 0.3100 0.9232 0.031 Uiso 1 1 calc R . .
C46A C 0.64940(10) 0.38967(11) 0.91431(8) 0.0191(3) Uani 1 1 d . . .
H46A H 0.6723 0.4190 0.9535 0.023 Uiso 1 1 calc R . .
F1 F 0.37273(9) 0.80424(9) 0.41105(7) 0.0470(3) Uani 1 1 d . . .
F2 F 0.40849(12) 0.93099(9) 0.37634(10) 0.0743(5) Uani 1 1 d . . .
F3 F 0.33801(8) 0.83342(9) 0.30563(7) 0.0485(3) Uani 1 1 d . . .
F4 F 0.47108(8) 0.81002(9) 0.36033(6) 0.0427(3) Uani 1 1 d . . .
B1 B 0.39669(15) 0.84700(14) 0.36362(12) 0.0316(5) Uani 1 1 d . . .
F5 F 0.30626(7) 0.25934(8) 0.63138(6) 0.0357(3) Uani 1 1 d . . .
F6 F 0.21063(8) 0.24541(10) 0.68485(7) 0.0501(4) Uani 1 1 d . . .
F7 F 0.32443(9) 0.32677(9) 0.72614(6) 0.0453(3) Uani 1 1 d . . .
F8 F 0.33503(10) 0.18263(9) 0.72346(6) 0.0557(4) Uani 1 1 d . . .
B2 B 0.29450(14) 0.25290(15) 0.69156(11) 0.0291(4) Uani 1 1 d . . .
N1S N 0.02968(13) 0.57407(12) 0.24002(9) 0.0389(4) Uani 1 1 d . . .
C1S C 0.02451(13) 0.50337(14) 0.24892(9) 0.0295(4) Uani 1 1 d . . .
C2S C 0.01906(16) 0.41328(14) 0.26230(11) 0.0416(5) Uani 1 1 d . . .
H2SA H -0.0303 0.3890 0.2319 0.062 Uiso 1 1 calc R . .
H2SB H 0.0154 0.4061 0.3059 0.062 Uiso 1 1 calc R . .
H2SC H 0.0685 0.3839 0.2582 0.062 Uiso 1 1 calc R . .
N2S N 0.08516(13) 0.44025(12) 0.63239(10) 0.0413(4) Uani 1 1 d . . .
C3S C 0.12158(13) 0.43460(13) 0.68501(11) 0.0325(4) Uani 1 1 d . . .
C4S C 0.16750(15) 0.42747(19) 0.75218(12) 0.0511(6) Uani 1 1 d . . .
H4SA H 0.2211 0.4004 0.7563 0.077 Uiso 1 1 calc R . .
H4SB H 0.1360 0.3928 0.7742 0.077 Uiso 1 1 calc R . .
H4SC H 0.1764 0.4844 0.7714 0.077 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2884(4) . ?
Fe1 P1 2.2884(4) 3_666 ?
Fe1 P2 2.2959(4) . ?
Fe1 P2 2.2960(4) 3_666 ?
Fe1 N1 1.8966(13) . ?
Fe1 N1 1.8967(13) 3_666 ?
P1 C1 1.8330(15) . ?
P1 C11 1.8213(16) . ?
P1 C21 1.8146(16) . ?
P2 C1 1.8351(16) . ?
P2 C31 1.8137(16) . ?
P2 C41 1.8155(16) . ?
N1 C2 1.136(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.458(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.394(2) . ?
C11 C16 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C21 C22 1.397(2) . ?
C21 C26 1.397(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C26 H26 0.9500 . ?
C31 C32 1.396(2) . ?
C31 C36 1.402(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(2) . ?
C36 H36 0.9500 . ?
C41 C42 1.397(2) . ?
C41 C46 1.394(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(2) . ?
C46 H46 0.9500 . ?
Fe1A P1A 2.2820(4) 3_667 ?
Fe1A P1A 2.2819(4) . ?
Fe1A P2A 2.2805(4) . ?
Fe1A P2A 2.2806(4) 3_667 ?
Fe1A N1A 1.8934(13) . ?
Fe1A N1A 1.8934(13) 3_667 ?
P1A C1A 1.8437(16) . ?
P1A C11A 1.8160(16) . ?
P1A C21A 1.8149(16) . ?
P2A C1A 1.8414(16) . ?
P2A C31A 1.8186(16) . ?
P2A C41A 1.8118(16) . ?
N1A C2A 1.139(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.453(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C11A C12A 1.391(2) . ?
C11A C16A 1.399(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.390(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.379(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.381(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.392(2) . ?
C16A H16A 0.9500 . ?
C21A C22A 1.400(2) . ?
C21A C26A 1.394(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.385(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.386(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.383(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.390(2) . ?
C26A H26A 0.9500 . ?
C31A C32A 1.392(2) . ?
C31A C36A 1.398(2) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.391(2) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.385(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.387(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.388(2) . ?
C36A H36A 0.9500 . ?
C41A C42A 1.394(2) . ?
C41A C46A 1.397(2) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.387(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.387(3) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.387(3) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.391(2) . ?
C46A H46A 0.9500 . ?
F1 B1 1.391(3) . ?
F2 B1 1.350(3) . ?
F3 B1 1.380(3) . ?
F4 B1 1.405(3) . ?
F5 B2 1.391(2) . ?
F6 B2 1.386(3) . ?
F7 B2 1.396(3) . ?
F8 B2 1.376(3) . ?
N1S C1S 1.134(3) . ?
C1S C2S 1.452(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.139(3) . ?
C3S C4S 1.452(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
P1 Fe1 P1 180.0 . 3_666 ?
P1 Fe1 P2 107.359(14) . 3_666 ?
P1 Fe1 P2 72.642(14) 3_666 3_666 ?
P1 Fe1 P2 107.357(14) 3_666 . ?
P1 Fe1 P2 72.643(14) . . ?
P2 Fe1 P2 180.0 . 3_666 ?
N1 Fe1 P1 89.48(4) . . ?
N1 Fe1 P1 89.48(4) 3_666 3_666 ?
N1 Fe1 P1 90.52(4) 3_666 . ?
N1 Fe1 P1 90.52(4) . 3_666 ?
N1 Fe1 P2 90.59(4) 3_666 . ?
N1 Fe1 P2 90.59(4) . 3_666 ?
N1 Fe1 P2 89.41(4) . . ?
N1 Fe1 P2 89.41(4) 3_666 3_666 ?
N1 Fe1 N1 179.998(1) . 3_666 ?
C1 P1 Fe1 93.38(5) . . ?
C11 P1 Fe1 123.85(5) . . ?
C11 P1 C1 107.52(7) . . ?
C21 P1 Fe1 116.39(5) . . ?
C21 P1 C1 108.36(7) . . ?
C21 P1 C11 105.51(7) . . ?
C1 P2 Fe1 93.08(5) . . ?
C31 P2 Fe1 120.24(5) . . ?
C31 P2 C1 107.98(7) . . ?
C31 P2 C41 105.60(7) . . ?
C41 P2 Fe1 120.33(5) . . ?
C41 P2 C1 107.64(8) . . ?
C2 N1 Fe1 172.08(13) . . ?
P1 C1 P2 95.51(7) . . ?
P1 C1 H1A 112.6 . . ?
P1 C1 H1B 112.6 . . ?
P2 C1 H1A 112.6 . . ?
P2 C1 H1B 112.6 . . ?
H1A C1 H1B 110.1 . . ?
N1 C2 C3 176.91(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 P1 118.87(12) . . ?
C16 C11 P1 121.79(12) . . ?
C16 C11 C12 119.21(15) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.45(16) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.17(17) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.65(17) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.66(17) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.83(16) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C21 P1 117.76(12) . . ?
C22 C21 C26 118.83(15) . . ?
C26 C21 P1 123.39(12) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.58(16) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.39(17) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.25(17) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.81(16) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.12(16) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P2 120.29(12) . . ?
C32 C31 C36 119.09(15) . . ?
C36 C31 P2 119.99(12) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.42(15) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.16(16) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.66(16) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.61(16) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.94(16) . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 122.03(14) . . ?
C46 C41 P2 118.98(12) . . ?
C46 C41 C42 118.98(15) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.80(19) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.72(19) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.73(18) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.86(17) . . ?
C45 C46 H46 119.6 . . ?
P1A Fe1A P1A 179.999(1) . 3_667 ?
P2A Fe1A P1A 106.879(14) . 3_667 ?
P2A Fe1A P1A 73.122(14) 3_667 3_667 ?
P2A Fe1A P1A 106.877(14) 3_667 . ?
P2A Fe1A P1A 73.122(14) . . ?
P2A Fe1A P2A 179.999(19) . 3_667 ?
N1A Fe1A P1A 91.66(4) 3_667 . ?
N1A Fe1A P1A 88.34(4) . . ?
N1A Fe1A P1A 91.66(4) . 3_667 ?
N1A Fe1A P1A 88.34(4) 3_667 3_667 ?
N1A Fe1A P2A 92.06(4) . 3_667 ?
N1A Fe1A P2A 87.94(4) 3_667 3_667 ?
N1A Fe1A P2A 87.94(4) . . ?
N1A Fe1A P2A 92.06(4) 3_667 . ?
N1A Fe1A N1A 180.00(7) 3_667 . ?
C1A P1A Fe1A 92.79(5) . . ?
C11A P1A Fe1A 125.66(6) . . ?
C11A P1A C1A 106.86(7) . . ?
C21A P1A Fe1A 115.95(5) . . ?
C21A P1A C1A 107.84(7) . . ?
C21A P1A C11A 105.43(8) . . ?
C1A P2A Fe1A 92.90(5) . . ?
C31A P2A Fe1A 120.12(5) . . ?
C31A P2A C1A 109.08(7) . . ?
C41A P2A Fe1A 120.97(5) . . ?
C41A P2A C1A 106.70(8) . . ?
C41A P2A C31A 105.14(7) . . ?
C2A N1A Fe1A 173.72(14) . . ?
P1A C1A H1AA 112.7 . . ?
P1A C1A H1AB 112.7 . . ?
P2A C1A P1A 95.04(7) . . ?
P2A C1A H1AA 112.7 . . ?
P2A C1A H1AB 112.7 . . ?
H1AA C1A H1AB 110.2 . . ?
N1A C2A C3A 176.70(18) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C12A C11A P1A 120.08(14) . . ?
C12A C11A C16A 118.33(16) . . ?
C16A C11A P1A 121.52(12) . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A C11A 120.89(19) . . ?
C13A C12A H12A 119.6 . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.1(2) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 120.1 . . ?
C13A C14A C15A 119.86(18) . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A H15A 119.9 . . ?
C14A C15A C16A 120.29(18) . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A H16A 119.8 . . ?
C15A C16A C11A 120.43(16) . . ?
C15A C16A H16A 119.8 . . ?
C22A C21A P1A 117.86(12) . . ?
C26A C21A P1A 123.03(13) . . ?
C26A C21A C22A 119.06(15) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120.42(16) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.13(17) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A C23A 119.86(17) . . ?
C25A C24A H24A 120.1 . . ?
C24A C25A H25A 119.8 . . ?
C24A C25A C26A 120.50(17) . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A C21A 120.03(16) . . ?
C25A C26A H26A 120.0 . . ?
C32A C31A P2A 122.41(12) . . ?
C32A C31A C36A 119.03(15) . . ?
C36A C31A P2A 118.13(12) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A C31A 120.22(16) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A C32A 120.36(17) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A H34A 120.1 . . ?
C33A C34A C35A 119.86(16) . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.00(17) . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A C31A 120.53(16) . . ?
C35A C36A H36A 119.7 . . ?
C42A C41A P2A 121.48(13) . . ?
C42A C41A C46A 119.17(15) . . ?
C46A C41A P2A 119.32(12) . . ?
C41A C42A H42A 119.8 . . ?
C43A C42A C41A 120.44(17) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 119.96(17) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A C43A 120.23(16) . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A H45A 120.1 . . ?
C44A C45A C46A 119.89(17) . . ?
C46A C45A H45A 120.1 . . ?
C41A C46A H46A 119.9 . . ?
C45A C46A C41A 120.29(16) . . ?
C45A C46A H46A 119.9 . . ?
F1 B1 F4 107.33(17) . . ?
F2 B1 F1 112.0(2) . . ?
F2 B1 F3 111.32(19) . . ?
F2 B1 F4 109.48(19) . . ?
F3 B1 F1 108.90(18) . . ?
F3 B1 F4 107.60(19) . . ?
F5 B2 F7 108.86(17) . . ?
F6 B2 F5 109.24(17) . . ?
F6 B2 F7 108.98(18) . . ?
F8 B2 F5 110.54(18) . . ?
F8 B2 F6 109.12(18) . . ?
F8 B2 F7 110.06(18) . . ?
N1S C1S C2S 178.3(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.6(2) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 973687'
