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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_npF2(30)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 Fe2, 3(C12 H2.70 F1.30 N4)'
_chemical_formula_sum            'C66 H46.10 F3.90 Fe2 N12'
_chemical_formula_weight         1193.05

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7096(17)
_cell_length_b                   12.026(2)
_cell_length_c                   14.473(3)
_cell_angle_alpha                109.672(2)
_cell_angle_beta                 104.195(3)
_cell_angle_gamma                98.167(3)
_cell_volume                     1341.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    90
_cell_measurement_reflns_used    3650
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.39
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             613
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5945
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4568
_reflns_number_gt                3787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4568
_refine_ls_number_parameters     391
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1107
_refine_ls_wR_factor_ref         0.2914
_refine_ls_wR_factor_gt          0.2783
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.8750(14) 0.4765(9) 0.2130(9) 0.034(2) Uani 0.30 1 d PU A 1
F3 F 0.7052(5) 0.7176(3) 0.1396(3) 0.0170(9) Uani 0.65 1 d PU B 1
C1 C 0.6699(7) 0.3783(5) 0.4214(5) 0.0344(15) Uani 1 1 d U . .
H1A H 0.6412 0.4556 0.4513 0.052 Uiso 1 1 calc R . .
H1B H 0.5740 0.3191 0.3664 0.052 Uiso 1 1 calc R . .
H1C H 0.7583 0.3916 0.3926 0.052 Uiso 1 1 calc R . .
C2 C 0.8738(7) 0.4234(5) 0.5920(5) 0.0352(15) Uani 1 1 d U . .
H2A H 0.9644 0.4361 0.5647 0.053 Uiso 1 1 calc R . .
H2B H 0.9072 0.3931 0.6469 0.053 Uiso 1 1 calc R . .
H2C H 0.8446 0.5008 0.6202 0.053 Uiso 1 1 calc R . .
C3 C 0.5895(8) 0.3060(5) 0.5491(6) 0.0416(17) Uani 1 1 d U . .
H3A H 0.6313 0.2837 0.6080 0.062 Uiso 1 1 calc R . .
H3B H 0.4996 0.2391 0.4960 0.062 Uiso 1 1 calc R . .
H3C H 0.5498 0.3797 0.5721 0.062 Uiso 1 1 calc R . .
C4 C 0.7254(7) 0.3298(4) 0.5046(4) 0.0257(12) Uani 1 1 d U . .
C5 C 0.7765(7) 0.2097(5) 0.4610(5) 0.0255(12) Uani 1 1 d U . .
H5A H 0.8363 0.1925 0.5202 0.031 Uiso 1 1 calc R . .
H5B H 0.6757 0.1433 0.4224 0.031 Uiso 1 1 calc R . .
C6 C 0.8781(6) 0.2041(4) 0.3928(4) 0.0188(10) Uani 1 1 d U . .
C7 C 0.8231(7) 0.1310(4) 0.2840(4) 0.0256(11) Uani 1 1 d U . .
H7 H 0.7117 0.0759 0.2439 0.031 Uiso 1 1 calc R . .
C8 C 0.9493(8) 0.1464(5) 0.2439(4) 0.0310(12) Uani 1 1 d U . .
H8 H 0.9429 0.1059 0.1699 0.037 Uiso 1 1 calc R . .
C9 C 1.0901(8) 0.2311(4) 0.3250(5) 0.0290(13) Uani 1 1 d U . .
H9 H 1.1975 0.2625 0.3181 0.035 Uiso 1 1 calc R . .
C10 C 1.0440(6) 0.2654(4) 0.4163(4) 0.0200(11) Uani 1 1 d U . .
H10 H 1.1164 0.3243 0.4862 0.024 Uiso 1 1 calc R . .
C11 C 1.0374(6) -0.0130(4) 0.4588(4) 0.0126(10) Uani 1 1 d U . .
C12 C 0.9581(6) -0.0961(4) 0.3538(4) 0.0188(11) Uani 1 1 d U . .
H12 H 0.8447 -0.1496 0.3254 0.023 Uiso 1 1 calc R . .
C13 C 1.0706(6) -0.0925(4) 0.2984(4) 0.0207(11) Uani 1 1 d U . .
H13 H 1.0503 -0.1426 0.2237 0.025 Uiso 1 1 calc R . .
C14 C 1.2184(7) -0.0061(4) 0.3678(4) 0.0245(12) Uani 1 1 d U . .
H14 H 1.3197 0.0151 0.3501 0.029 Uiso 1 1 calc R . .
C15 C 1.1973(7) 0.0449(4) 0.4666(4) 0.0220(11) Uani 1 1 d U . .
H15 H 1.2813 0.1072 0.5307 0.026 Uiso 1 1 calc R . .
C16 C 0.4695(6) 0.7849(4) 0.2121(4) 0.0182(11) Uani 1 1 d U . .
C17 C 0.2074(6) 0.6447(4) 0.1269(4) 0.0197(11) Uani 1 1 d U . .
C18 C 0.3736(6) 0.6705(4) 0.1319(4) 0.0150(10) Uani 1 1 d U . .
C19 C 0.4373(5) 0.5857(4) 0.0674(3) 0.0130(10) Uani 1 1 d U B .
C20 C 0.6036(5) 0.6090(4) 0.0697(3) 0.0125(10) Uani 1 1 d U . .
H20 H 0.6751 0.6851 0.1172 0.015 Uiso 0.35 1 calc PR B 2
C21 C 0.3352(6) 0.4720(4) -0.0074(3) 0.0132(10) Uani 1 1 d U . .
H21 H 0.2225 0.4524 -0.0138 0.016 Uiso 1 1 calc R B .
C22 C 0.6962(6) -0.0223(4) -0.1406(4) 0.0157(10) Uani 1 1 d U . .
C23 C 0.9637(6) 0.1105(4) -0.0434(4) 0.0194(11) Uani 1 1 d U . .
C24 C 0.7925(6) 0.0911(4) -0.0590(4) 0.0177(10) Uani 1 1 d U . .
C25 C 0.7300(6) 0.1777(4) 0.0020(4) 0.0140(10) Uani 1 1 d U . .
C26 C 0.5614(6) 0.1593(4) -0.0037(3) 0.0124(10) Uani 1 1 d U . .
C27 C 0.8352(6) 0.2918(4) 0.0776(4) 0.0169(10) Uani 1 1 d U A .
H27 H 0.9480 0.3096 0.0838 0.020 Uiso 1 1 calc R . .
C28 C 0.5017(6) 0.2390(4) 0.0591(4) 0.0141(10) Uani 1 1 d U . .
H28 H 0.3891 0.2206 0.0531 0.017 Uiso 1 1 calc R . .
C29 C 0.7770(6) 0.3744(4) 0.1403(4) 0.0170(10) Uani 1 1 d U . .
H29 H 0.8499 0.4494 0.1889 0.020 Uiso 0.70 1 calc PR A 2
C30 C 0.6084(5) 0.3521(4) 0.1353(3) 0.0125(9) Uani 1 1 d U A .
C31 C 0.5480(6) 0.4367(4) 0.2009(4) 0.0155(10) Uani 1 1 d U . .
C32 C 0.3808(6) 0.4093(4) 0.1980(4) 0.0173(11) Uani 1 1 d U A .
C33 C 0.6470(6) 0.5516(4) 0.2755(4) 0.0189(11) Uani 1 1 d U A .
F1 F 0.4584(4) 0.0529(3) -0.0730(3) 0.0340(8) Uani 1 1 d U . .
Fe1 Fe 1.02477(8) 0.08034(5) 0.35801(5) 0.0147(3) Uani 1 1 d . . .
N1 N 0.5378(6) 0.8776(4) 0.2767(3) 0.0274(11) Uani 1 1 d U . .
N2 N 0.0728(5) 0.6286(4) 0.1255(4) 0.0307(12) Uani 1 1 d U . .
N3 N 0.6281(6) -0.1142(4) -0.2084(4) 0.0259(11) Uani 1 1 d U . .
N4 N 1.1009(5) 0.1214(4) -0.0316(4) 0.0262(11) Uani 1 1 d U . .
N5 N 0.2479(6) 0.3875(4) 0.1971(4) 0.0259(11) Uani 1 1 d U . .
N6 N 0.7235(6) 0.6459(4) 0.3362(3) 0.0260(11) Uani 1 1 d U . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C29 1.318(11) . ?
F3 C20 1.362(5) . ?
C1 C4 1.514(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.538(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.516(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.545(6) . ?
C5 C6 1.471(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10 1.426(7) . ?
C6 C7 1.436(7) . ?
C6 Fe1 2.110(5) . ?
C7 C8 1.380(8) . ?
C7 Fe1 2.104(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.432(8) . ?
C8 Fe1 2.071(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.420(7) . ?
C9 Fe1 2.064(5) . ?
C9 H9 1.0000 . ?
C10 Fe1 2.062(4) . ?
C10 H10 1.0000 . ?
C11 C15 1.425(7) . ?
C11 C12 1.432(6) . ?
C11 C11 1.461(9) 2_756 ?
C11 Fe1 2.112(5) . ?
C12 C13 1.416(7) . ?
C12 Fe1 2.096(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.425(7) . ?
C13 Fe1 2.103(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.423(7) . ?
C14 Fe1 2.103(6) . ?
C14 H14 1.0000 . ?
C15 Fe1 2.094(6) . ?
C15 H15 1.0000 . ?
C16 N1 1.143(6) . ?
C16 C18 1.436(6) . ?
C17 N2 1.155(6) . ?
C17 C18 1.415(7) . ?
C18 C19 1.412(6) . ?
C19 C21 1.421(6) . ?
C19 C20 1.426(6) . ?
C20 C21 1.355(6) 2_665 ?
C20 H20 0.9500 . ?
C21 C20 1.355(6) 2_665 ?
C21 H21 0.9500 . ?
C22 N3 1.155(6) . ?
C22 C24 1.436(6) . ?
C23 N4 1.147(6) . ?
C23 C24 1.424(7) . ?
C24 C25 1.393(6) . ?
C25 C26 1.430(6) . ?
C25 C27 1.436(6) . ?
C26 C28 1.343(6) . ?
C26 F1 1.348(5) . ?
C27 C29 1.352(6) . ?
C27 H27 0.9500 . ?
C28 C30 1.434(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.435(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(6) . ?
C31 C33 1.421(6) . ?
C31 C32 1.433(7) . ?
C32 N5 1.146(6) . ?
C33 N6 1.153(6) . ?

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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 110.6(5) . . ?
C1 C4 C2 109.6(5) . . ?
C3 C4 C2 108.9(5) . . ?
C1 C4 C5 111.0(4) . . ?
C3 C4 C5 108.5(5) . . ?
C2 C4 C5 108.1(5) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C10 C6 C7 105.8(4) . . ?
C10 C6 C5 129.8(5) . . ?
C7 C6 C5 124.4(5) . . ?
C10 C6 Fe1 68.2(3) . . ?
C7 C6 Fe1 69.8(3) . . ?
C5 C6 Fe1 126.4(4) . . ?
C8 C7 C6 109.3(5) . . ?
C8 C7 Fe1 69.4(3) . . ?
C6 C7 Fe1 70.3(3) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.3 . . ?
Fe1 C7 H7 125.3 . . ?
C7 C8 C9 109.2(5) . . ?
C7 C8 Fe1 72.0(3) . . ?
C9 C8 Fe1 69.5(3) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe1 C8 H8 125.4 . . ?
C10 C9 C8 106.2(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 70.0(3) . . ?
C10 C9 H9 126.9 . . ?
C8 C9 H9 126.9 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 109.6(5) . . ?
C9 C10 Fe1 69.9(3) . . ?
C6 C10 Fe1 71.8(3) . . ?
C9 C10 H10 125.2 . . ?
C6 C10 H10 125.2 . . ?
Fe1 C10 H10 125.2 . . ?
C15 C11 C12 108.0(4) . . ?
C15 C11 C11 126.3(5) . 2_756 ?
C12 C11 C11 125.5(5) . 2_756 ?
C15 C11 Fe1 69.5(3) . . ?
C12 C11 Fe1 69.5(3) . . ?
C11 C11 Fe1 123.6(4) 2_756 . ?
C13 C12 C11 107.9(4) . . ?
C13 C12 Fe1 70.6(3) . . ?
C11 C12 Fe1 70.7(3) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 126.0 . . ?
C12 C13 C14 108.1(4) . . ?
C12 C13 Fe1 70.0(3) . . ?
C14 C13 Fe1 70.2(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 126.0 . . ?
C15 C14 C13 108.4(4) . . ?
C15 C14 Fe1 69.8(3) . . ?
C13 C14 Fe1 70.2(3) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 125.8 . . ?
C14 C15 C11 107.6(5) . . ?
C14 C15 Fe1 70.5(3) . . ?
C11 C15 Fe1 70.9(3) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 126.2 . . ?
N1 C16 C18 176.1(5) . . ?
N2 C17 C18 177.1(5) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 C16 124.5(4) . . ?
C17 C18 C16 113.8(4) . . ?
C18 C19 C21 121.0(4) . . ?
C18 C19 C20 123.2(4) . . ?
C21 C19 C20 115.8(4) . . ?
C21 C20 F3 119.1(4) 2_665 . ?
C21 C20 C19 123.3(4) 2_665 . ?
F3 C20 C19 117.6(4) . . ?
C21 C20 H20 118.4 2_665 . ?
F3 C20 H20 1.2 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C19 120.9(4) 2_665 . ?
C20 C21 H21 119.5 2_665 . ?
C19 C21 H21 119.5 . . ?
N3 C22 C24 175.3(5) . . ?
N4 C23 C24 177.4(5) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 C22 124.9(4) . . ?
C23 C24 C22 114.4(4) . . ?
C24 C25 C26 123.4(4) . . ?
C24 C25 C27 120.8(4) . . ?
C26 C25 C27 115.8(4) . . ?
C28 C26 F1 118.3(4) . . ?
C28 C26 C25 123.9(4) . . ?
F1 C26 C25 117.8(4) . . ?
C29 C27 C25 121.3(4) . . ?
C29 C27 H27 119.4 . . ?
C25 C27 H27 119.4 . . ?
C26 C28 C30 119.9(4) . . ?
C26 C28 H28 120.1 . . ?
C30 C28 H28 120.1 . . ?
F2 C29 C27 121.3(6) . . ?
F2 C29 C30 116.7(6) . . ?
C27 C29 C30 121.9(4) . . ?
F2 C29 H29 4.1 . . ?
C27 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C28 120.6(4) . . ?
C31 C30 C29 122.1(4) . . ?
C28 C30 C29 117.3(4) . . ?
C30 C31 C33 123.0(4) . . ?
C30 C31 C32 120.9(4) . . ?
C33 C31 C32 116.1(4) . . ?
N5 C32 C31 179.0(5) . . ?
N6 C33 C31 178.1(5) . . ?
C10 Fe1 C9 40.3(2) . . ?
C10 Fe1 C8 67.0(2) . . ?
C9 Fe1 C8 40.5(2) . . ?
C10 Fe1 C15 107.1(2) . . ?
C9 Fe1 C15 118.9(2) . . ?
C8 Fe1 C15 154.9(2) . . ?
C10 Fe1 C12 153.5(2) . . ?
C9 Fe1 C12 165.7(2) . . ?
C8 Fe1 C12 129.2(2) . . ?
C15 Fe1 C12 67.0(2) . . ?
C10 Fe1 C13 164.3(2) . . ?
C9 Fe1 C13 128.5(2) . . ?
C8 Fe1 C13 112.0(2) . . ?
C15 Fe1 C13 66.77(19) . . ?
C12 Fe1 C13 39.41(19) . . ?
C10 Fe1 C14 126.6(2) . . ?
C9 Fe1 C14 109.1(2) . . ?
C8 Fe1 C14 122.9(2) . . ?
C15 Fe1 C14 39.6(2) . . ?
C12 Fe1 C14 66.4(2) . . ?
C13 Fe1 C14 39.6(2) . . ?
C10 Fe1 C7 66.4(2) . . ?
C9 Fe1 C7 66.7(2) . . ?
C8 Fe1 C7 38.6(2) . . ?
C15 Fe1 C7 163.5(2) . . ?
C12 Fe1 C7 111.5(2) . . ?
C13 Fe1 C7 123.4(2) . . ?
C14 Fe1 C7 156.3(2) . . ?
C10 Fe1 C6 39.95(19) . . ?
C9 Fe1 C6 67.7(2) . . ?
C8 Fe1 C6 66.7(2) . . ?
C15 Fe1 C6 125.50(19) . . ?
C12 Fe1 C6 120.9(2) . . ?
C13 Fe1 C6 155.4(2) . . ?
C14 Fe1 C6 162.5(2) . . ?
C7 Fe1 C6 39.85(19) . . ?
C10 Fe1 C11 119.05(19) . . ?
C9 Fe1 C11 152.6(2) . . ?
C8 Fe1 C11 165.0(2) . . ?
C15 Fe1 C11 39.62(19) . . ?
C12 Fe1 C11 39.79(18) . . ?
C13 Fe1 C11 66.23(18) . . ?
C14 Fe1 C11 66.08(19) . . ?
C7 Fe1 C11 128.7(2) . . ?
C6 Fe1 C11 108.34(19) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.201
_database_code_depnum_ccdc_archive 'CCDC 992759'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_iBunPeF1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H35 Fe2, 3(C12 H3 F N4)'
_chemical_formula_sum            'C65 H44 F3 Fe2 N12'
_chemical_formula_weight         1161.82

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6943(11)
_cell_length_b                   12.0631(16)
_cell_length_c                   14.3534(18)
_cell_angle_alpha                109.208(2)
_cell_angle_beta                 105.134(2)
_cell_angle_gamma                97.578(2)
_cell_volume                     1332.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    90
_cell_measurement_reflns_used    5995
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.56
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             597
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            6379
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4620
_reflns_number_gt                4444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0384P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4620
_refine_ls_number_parameters     425
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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

C1 C 0.599(2) 0.8069(16) 0.5648(11) 0.045(3) Uani 0.50 1 d PU A 1
H1A H 0.6490 0.7768 0.6182 0.068 Uiso 0.50 1 calc PR A 1
H1B H 0.4976 0.7478 0.5152 0.068 Uiso 0.50 1 calc PR A 1
H1C H 0.5725 0.8838 0.5981 0.068 Uiso 0.50 1 calc PR A 1
C2 C 0.6643(8) 0.8750(6) 0.4206(5) 0.0412(13) Uani 0.50 1 d P A 1
H2A H 0.5695 0.8157 0.3643 0.062 Uiso 0.50 1 calc PR A 1
H2B H 0.7534 0.8896 0.3929 0.062 Uiso 0.50 1 calc PR A 1
H2C H 0.6330 0.9509 0.4498 0.062 Uiso 0.50 1 calc PR A 1
C3 C 0.8708(7) 0.9210(5) 0.5933(4) 0.0413(13) Uani 0.50 1 d P A 1
H3A H 0.9079 0.8909 0.6490 0.062 Uiso 0.50 1 calc PR A 1
H3B H 0.8395 0.9971 0.6215 0.062 Uiso 0.50 1 calc PR A 1
H3C H 0.9600 0.9348 0.5655 0.062 Uiso 0.50 1 calc PR A 1
C4 C 0.7216(9) 0.8268(7) 0.5052(5) 0.0210(14) Uani 0.50 1 d PU A 1
C5 C 0.8053(12) 0.7281(10) 0.4813(7) 0.0204(18) Uani 0.50 1 d PU A 1
H5A H 0.7279 0.6528 0.4690 0.024 Uiso 0.50 1 calc PR A 1
H5B H 0.8984 0.7440 0.5447 0.024 Uiso 0.50 1 calc PR A 1
F1A F 0.46339(17) 0.55797(13) -0.07009(11) 0.0186(5) Uani 0.815(4) 1 d P B 1
C34 C 0.7525(9) 0.9295(5) 0.4871(6) 0.0410(14) Uani 0.50 1 d P A 2
H34A H 0.8090 0.9270 0.4359 0.061 Uiso 0.50 1 calc PR A 2
H34B H 0.8322 0.9682 0.5577 0.061 Uiso 0.50 1 calc PR A 2
H34C H 0.6690 0.9760 0.4792 0.061 Uiso 0.50 1 calc PR A 2
C36 C 0.6699(9) 0.7999(7) 0.4692(6) 0.0265(16) Uani 0.50 1 d PU A 2
C37 C 0.7705(11) 0.7064(9) 0.4608(7) 0.016(2) Uani 0.50 1 d PU A 2
H37A H 0.8444 0.7221 0.5315 0.019 Uiso 0.50 1 calc PR A 2
H37B H 0.6953 0.6258 0.4353 0.019 Uiso 0.50 1 calc PR A 2
C35 C 0.5836(17) 0.8023(11) 0.5435(9) 0.025(2) Uani 0.50 1 d PU A 2
H35A H 0.5170 0.8621 0.5456 0.037 Uiso 0.50 1 calc PR A 2
H35B H 0.6633 0.8241 0.6129 0.037 Uiso 0.50 1 calc PR A 2
H35C H 0.5121 0.7222 0.5222 0.037 Uiso 0.50 1 calc PR A 2
F1B F 0.8923(8) 0.9798(7) 0.2220(6) 0.029(2) Uani 0.185(4) 1 d P B 2
C6 C 0.8717(2) 0.70266(19) 0.39060(16) 0.0164(4) Uani 1 1 d . . .
C7 C 0.8037(3) 0.6218(2) 0.28473(17) 0.0272(5) Uani 1 1 d . A .
H7 H 0.6921 0.5657 0.2519 0.033 Uiso 1 1 calc R . .
C8 C 0.9190(4) 0.6329(2) 0.23352(18) 0.0365(7) Uani 1 1 d U . .
H8 H 0.9026 0.5876 0.1581 0.044 Uiso 1 1 calc R A .
C9 C 1.0616(4) 0.7216(2) 0.3072(2) 0.0359(7) Uani 1 1 d . A .
H9 H 1.1628 0.7505 0.2928 0.043 Uiso 1 1 calc R . .
C10 C 1.0326(3) 0.7640(2) 0.40452(18) 0.0225(5) Uani 1 1 d . A .
H10 H 1.1105 0.8277 0.4708 0.027 Uiso 1 1 calc R . .
C11 C 1.0383(2) 0.48895(19) 0.45928(15) 0.0137(4) Uani 1 1 d . . .
C12 C 0.9676(3) 0.40390(19) 0.35444(15) 0.0171(4) Uani 1 1 d . A .
H12 H 0.8569 0.3466 0.3239 0.020 Uiso 1 1 calc R . .
C13 C 1.0818(3) 0.4131(2) 0.30152(16) 0.0214(5) Uani 1 1 d . . .
H13 H 1.0659 0.3634 0.2271 0.026 Uiso 1 1 calc R A .
C14 C 1.2237(3) 0.5043(2) 0.37251(18) 0.0232(5) Uani 1 1 d . A .
H14 H 1.3251 0.5294 0.3567 0.028 Uiso 1 1 calc R . .
C15 C 1.1976(3) 0.5529(2) 0.47034(16) 0.0188(4) Uani 1 1 d . A .
H15 H 1.2774 0.6171 0.5356 0.023 Uiso 1 1 calc R . .
C16 C 0.7011(3) 0.4818(2) -0.13782(16) 0.0185(4) Uani 1 1 d . . .
C17 C 0.9692(3) 0.6137(2) -0.04170(15) 0.0188(4) Uani 1 1 d . . .
C18 C 0.7972(2) 0.5943(2) -0.05761(15) 0.0165(4) Uani 1 1 d . . .
C19 C 0.7361(2) 0.68206(19) 0.00417(15) 0.0150(4) Uani 1 1 d . B .
C20 C 0.5685(2) 0.66341(19) 0.00036(15) 0.0150(4) Uani 1 1 d . . .
H20 H 0.4937 0.5908 -0.0503 0.018 Uiso 0.185(4) 1 calc PR B 2
C21 C 0.8422(2) 0.7952(2) 0.07950(15) 0.0166(4) Uani 1 1 d . . .
H21 H 0.9546 0.8125 0.0846 0.020 Uiso 1 1 calc R B .
C22 C 0.5105(2) 0.74357(19) 0.06497(15) 0.0149(4) Uani 1 1 d . B .
H22 H 0.3984 0.7254 0.0604 0.018 Uiso 1 1 calc R . .
C23 C 0.7863(2) 0.8779(2) 0.14352(15) 0.0163(4) Uani 1 1 d . B .
H23 H 0.8599 0.9523 0.1918 0.020 Uiso 0.815(4) 1 calc PR B 1
C24 C 0.6179(2) 0.85555(19) 0.13998(15) 0.0147(4) Uani 1 1 d . . .
C25 C 0.5598(2) 0.93965(19) 0.20663(15) 0.0164(4) Uani 1 1 d . B .
C26 C 0.3939(3) 0.9144(2) 0.20580(16) 0.0190(4) Uani 1 1 d . . .
C27 C 0.6612(3) 1.0543(2) 0.28058(16) 0.0189(4) Uani 1 1 d . . .
C28 C 0.2074(3) 0.14368(19) 0.12850(15) 0.0180(4) Uani 1 1 d . . .
C29 C 0.4707(2) 0.2823(2) 0.21134(16) 0.0176(4) Uani 1 1 d . . .
C30 C 0.3749(2) 0.16946(19) 0.13249(15) 0.0155(4) Uani 1 1 d . . .
C31 C 0.4374(2) 0.08508(19) 0.06757(15) 0.0142(4) Uani 1 1 d . . .
C32 C 0.6042(2) 0.10925(19) 0.06996(15) 0.0140(4) Uani 1 1 d . . .
H32 H 0.6756 0.1847 0.1178 0.017 Uiso 0.50 1 calc PR C 2
C33 C 0.6649(2) 0.02892(19) 0.00670(15) 0.0146(4) Uani 1 1 d . . .
H33 H 0.7771 0.0490 0.0120 0.018 Uiso 1 1 calc R . .
F2 F 0.7050(3) 0.2192(2) 0.13995(17) 0.0177(5) Uani 0.50 1 d P D 1
Fe1 Fe 1.01965(3) 0.58001(2) 0.35594(2) 0.01411(12) Uani 1 1 d . A .
N1 N 0.6315(2) 0.38999(18) -0.20500(15) 0.0256(4) Uani 1 1 d . . .
N2 N 1.1076(2) 0.62610(19) -0.02988(15) 0.0264(4) Uani 1 1 d . . .
N3 N 0.2608(2) 0.89487(19) 0.20624(15) 0.0263(4) Uani 1 1 d . B .
N4 N 0.7406(3) 1.14695(19) 0.34060(15) 0.0286(5) Uani 1 1 d . B .
N5 N 0.0738(2) 0.12860(19) 0.12808(16) 0.0280(4) Uani 1 1 d . . .
N6 N 0.5411(2) 0.37534(19) 0.27681(15) 0.0290(5) Uani 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
C1 C4 1.573(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.512(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.544(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.469(12) . ?
C5 C6 1.516(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
F1A C20 1.356(2) . ?
C34 C36 1.539(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C35 1.451(17) . ?
C36 C37 1.509(12) . ?
C37 C6 1.495(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
F1B C23 1.370(8) . ?
C6 C7 1.419(3) . ?
C6 C10 1.424(3) . ?
C6 Fe1 2.108(2) . ?
C7 C8 1.406(4) . ?
C7 Fe1 2.100(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.422(4) . ?
C8 Fe1 2.084(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.423(3) . ?
C9 Fe1 2.072(2) . ?
C9 H9 1.0000 . ?
C10 Fe1 2.073(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.425(3) . ?
C11 C15 1.436(3) . ?
C11 C11 1.459(4) 2_766 ?
C11 Fe1 2.1040(19) . ?
C12 C13 1.413(3) . ?
C12 Fe1 2.105(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.421(3) . ?
C13 Fe1 2.105(2) . ?
C13 H13 1.0000 . ?
C14 C15 1.424(3) . ?
C14 Fe1 2.095(2) . ?
C14 H14 1.0000 . ?
C15 Fe1 2.088(2) . ?
C15 H15 1.0000 . ?
C16 N1 1.157(3) . ?
C16 C18 1.428(3) . ?
C17 N2 1.152(3) . ?
C17 C18 1.427(3) . ?
C18 C19 1.402(3) . ?
C19 C20 1.429(3) . ?
C19 C21 1.435(3) . ?
C20 C22 1.354(3) . ?
C20 H20 0.9500 . ?
C21 C23 1.355(3) . ?
C21 H21 0.9500 . ?
C22 C24 1.429(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.438(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C25 C27 1.428(3) . ?
C25 C26 1.430(3) . ?
C26 N3 1.153(3) . ?
C27 N4 1.149(3) . ?
C28 N5 1.150(3) . ?
C28 C30 1.430(3) . ?
C29 N6 1.159(3) . ?
C29 C30 1.422(3) . ?
C30 C31 1.410(3) . ?
C31 C33 1.427(3) 2_655 ?
C31 C32 1.430(3) . ?
C32 C33 1.360(3) . ?
C32 F2 1.376(3) . ?
C32 H32 0.9500 . ?
C33 C31 1.427(3) 2_655 ?
C33 H33 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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 116.6(6) . . ?
C5 C4 C3 96.3(6) . . ?
C2 C4 C3 108.9(6) . . ?
C5 C4 C1 112.5(9) . . ?
C2 C4 C1 116.6(8) . . ?
C3 C4 C1 102.7(7) . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 H5A 107.4 . . ?
C6 C5 H5A 107.4 . . ?
C4 C5 H5B 107.4 . . ?
C6 C5 H5B 107.4 . . ?
H5A C5 H5B 106.9 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C36 C37 111.5(8) . . ?
C35 C36 C34 110.2(7) . . ?
C37 C36 C34 118.8(6) . . ?
C6 C37 C36 115.2(7) . . ?
C6 C37 H37A 108.5 . . ?
C36 C37 H37A 108.5 . . ?
C6 C37 H37B 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C6 C10 107.12(19) . . ?
C7 C6 C37 118.5(4) . . ?
C10 C6 C37 134.4(4) . . ?
C7 C6 C5 132.1(4) . . ?
C10 C6 C5 120.7(4) . . ?
C37 C6 C5 13.7(5) . . ?
C7 C6 Fe1 70.00(12) . . ?
C10 C6 Fe1 68.78(12) . . ?
C37 C6 Fe1 125.6(4) . . ?
C5 C6 Fe1 125.1(4) . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 Fe1 69.74(14) . . ?
C6 C7 Fe1 70.58(12) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 Fe1 70.99(12) . . ?
C9 C8 Fe1 69.54(13) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 107.6(2) . . ?
C8 C9 Fe1 70.44(13) . . ?
C10 C9 Fe1 69.97(13) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 108.3(2) . . ?
C6 C10 Fe1 71.41(12) . . ?
C9 C10 Fe1 69.88(13) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C15 107.84(18) . . ?
C12 C11 C11 126.6(2) . 2_766 ?
C15 C11 C11 125.5(2) . 2_766 ?
C12 C11 Fe1 70.24(11) . . ?
C15 C11 Fe1 69.35(11) . . ?
C11 C11 Fe1 124.34(19) 2_766 . ?
C13 C12 C11 108.21(19) . . ?
C13 C12 Fe1 70.38(12) . . ?
C11 C12 Fe1 70.19(11) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 125.9 . . ?
C12 C13 C14 108.29(18) . . ?
C12 C13 Fe1 70.40(12) . . ?
C14 C13 Fe1 69.87(12) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe1 C13 H13 125.9 . . ?
C13 C14 C15 108.31(19) . . ?
C13 C14 Fe1 70.57(12) . . ?
C15 C14 Fe1 69.80(12) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 125.8 . . ?
C14 C15 C11 107.34(19) . . ?
C14 C15 Fe1 70.39(12) . . ?
C11 C15 Fe1 70.59(11) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Fe1 C15 H15 126.3 . . ?
N1 C16 C18 175.8(2) . . ?
N2 C17 C18 178.3(2) . . ?
C19 C18 C17 119.98(19) . . ?
C19 C18 C16 125.49(18) . . ?
C17 C18 C16 114.53(18) . . ?
C18 C19 C20 122.96(19) . . ?
C18 C19 C21 121.19(18) . . ?
C20 C19 C21 115.78(18) . . ?
C22 C20 F1A 118.52(18) . . ?
C22 C20 C19 123.58(19) . . ?
F1A C20 C19 117.88(18) . . ?
C22 C20 H20 118.2 . . ?
F1A C20 H20 1.7 . . ?
C19 C20 H20 118.2 . . ?
C23 C21 C19 121.71(18) . . ?
C23 C21 H21 119.1 . . ?
C19 C21 H21 119.1 . . ?
C20 C22 C24 119.94(18) . . ?
C20 C22 H22 120.0 . . ?
C24 C22 H22 120.0 . . ?
C21 C23 F1B 120.9(3) . . ?
C21 C23 C24 121.39(19) . . ?
F1B C23 C24 117.3(3) . . ?
C21 C23 H23 119.3 . . ?
F1B C23 H23 6.8 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C22 120.71(18) . . ?
C25 C24 C23 121.74(19) . . ?
C22 C24 C23 117.56(18) . . ?
C24 C25 C27 122.72(18) . . ?
C24 C25 C26 121.35(19) . . ?
C27 C25 C26 115.92(18) . . ?
N3 C26 C25 179.3(3) . . ?
N4 C27 C25 178.9(2) . . ?
N5 C28 C30 176.8(2) . . ?
N6 C29 C30 176.3(2) . . ?
C31 C30 C29 124.47(18) . . ?
C31 C30 C28 121.59(19) . . ?
C29 C30 C28 113.81(18) . . ?
C30 C31 C33 121.28(18) . 2_655 ?
C30 C31 C32 122.49(19) . . ?
C33 C31 C32 116.22(18) 2_655 . ?
C33 C32 F2 119.78(19) . . ?
C33 C32 C31 122.83(19) . . ?
F2 C32 C31 117.38(19) . . ?
C33 C32 H32 118.6 . . ?
F2 C32 H32 1.2 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C31 120.95(18) . 2_655 ?
C32 C33 H33 119.5 . . ?
C31 C33 H33 119.5 2_655 . ?
C10 Fe1 C9 40.15(10) . . ?
C10 Fe1 C8 67.03(10) . . ?
C9 Fe1 C8 40.02(12) . . ?
C10 Fe1 C15 107.60(9) . . ?
C9 Fe1 C15 122.87(11) . . ?
C8 Fe1 C15 159.15(11) . . ?
C10 Fe1 C14 124.52(9) . . ?
C9 Fe1 C14 109.89(10) . . ?
C8 Fe1 C14 125.23(9) . . ?
C15 Fe1 C14 39.81(8) . . ?
C10 Fe1 C7 66.46(9) . . ?
C9 Fe1 C7 66.52(11) . . ?
C8 Fe1 C7 39.27(11) . . ?
C15 Fe1 C7 159.13(9) . . ?
C14 Fe1 C7 160.04(9) . . ?
C10 Fe1 C11 122.13(9) . . ?
C9 Fe1 C11 157.78(11) . . ?
C8 Fe1 C11 160.09(11) . . ?
C15 Fe1 C11 40.06(8) . . ?
C14 Fe1 C11 66.54(8) . . ?
C7 Fe1 C11 124.49(9) . . ?
C10 Fe1 C12 157.45(9) . . ?
C9 Fe1 C12 161.32(10) . . ?
C8 Fe1 C12 125.78(10) . . ?
C15 Fe1 C12 66.93(8) . . ?
C14 Fe1 C12 66.30(9) . . ?
C7 Fe1 C12 110.35(9) . . ?
C11 Fe1 C12 39.57(8) . . ?
C10 Fe1 C13 160.93(9) . . ?
C9 Fe1 C13 126.13(9) . . ?
C8 Fe1 C13 111.31(9) . . ?
C15 Fe1 C13 66.75(9) . . ?
C14 Fe1 C13 39.56(9) . . ?
C7 Fe1 C13 125.27(9) . . ?
C11 Fe1 C13 66.21(8) . . ?
C12 Fe1 C13 39.22(8) . . ?
C10 Fe1 C6 39.81(8) . . ?
C9 Fe1 C6 67.01(9) . . ?
C8 Fe1 C6 66.54(9) . . ?
C15 Fe1 C6 123.20(8) . . ?
C14 Fe1 C6 159.39(9) . . ?
C7 Fe1 C6 39.42(8) . . ?
C11 Fe1 C6 108.11(8) . . ?
C12 Fe1 C6 123.27(8) . . ?
C13 Fe1 C6 158.68(9) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.069

_database_code_depnum_ccdc_archive 'CCDC 992760'
