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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1841640'
_audit_update_record             
;
2018-05-06 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-02
_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         'C60 H54 Fe2 N24 O6, 6(B0.67 F2.67)'
_chemical_formula_sum            'C60 H54 B4 F16 Fe2 N24 O6'
_chemical_formula_weight         1666.21
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   14.3872(3)
_cell_length_b                   14.3872(3)
_cell_length_c                   24.9442(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4471.49(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    888
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      76.5140
_cell_measurement_theta_min      3.9430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_preparation       
'The ligand and iron (II) tetrafluoroborate were stirred in nitromethane at room temperature for 12 hours'
_exptl_crystal_recrystallization_method 
'vapour diffusion of toluene into an nitromethane solution of the complex'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.083
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 4 1 0.0582
-5 -4 -1 0.0582
0 1 -16 0.1202
0 -1 16 0.1202
-9 6 -5 0.0413
9 -6 5 0.0413
3 5 -9 0.0691
-3 -5 9 0.0691
3 -4 -14 0.1052
-3 4 14 0.1052
0 -8 2 0.0469
0 8 -2 0.0469
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0059 4.0180 1.0445 0.6919 -0.4638 -0.4957
-5.0059 -4.0180 -1.0445 -0.6919 0.4638 0.4957
0.0268 0.9733 -16.0276 -0.3955 0.2699 -0.8749
-0.0268 -0.9733 16.0276 0.3955 -0.2699 0.8749
-9.0040 5.9836 -5.0808 0.0609 1.0256 -0.0882
9.0040 -5.9836 5.0808 -0.0609 -1.0256 0.0882
3.0198 4.9980 -8.9892 0.3909 -0.0953 -0.9463
-3.0198 -4.9980 8.9892 -0.3909 0.0953 0.9463
3.0273 -4.0256 -14.0012 -0.7251 -0.1089 -0.6428
-3.0273 4.0256 14.0012 0.7251 0.1089 0.6428
-0.0041 -8.0096 2.0006 -0.7898 -0.1165 0.5972
0.0041 8.0096 -2.0006 0.7898 0.1165 -0.5972
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.968
_oxdiff_exptl_absorpt_empirical_full_min 0.732
_oxdiff_exptl_absorpt_empirical_full_max 1.454
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.809
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      120.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3150
_reflns_number_total             3198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)'
_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         1.413
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.098
_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)+(0.1437P)²+18.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2690
_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. Hydrogen atoms were included
in calculated positions with isotropic displacement parameters 1.2 times
the isotropic equivalent of their carrier atoms except for methyl groups 
where it is 1.5 times. The DFIX restraint was used to restrain the 1,2 and
1,3 distances of the disordered tetrafluoroborate anion. The equal atomic 
displacements constraint was used to model the thermal ellipsoids of the 
tetrafluoroborate anion in a chemically sensible manner.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F20-F23
 2.29 with sigma of 0.002
 F20-B26
 1.402 with sigma of 0.002
 F22-B26
 1.402 with sigma of 0.002
 B18-F21
 1.402 with sigma of 0.002
 F25-F21
 2.29 with sigma of 0.002
 F21-F24
 2.29 with sigma of 0.002
 F25-F24
 2.29 with sigma of 0.002
 F19-F24
 2.29 with sigma of 0.002
 F19-F25
 2.29 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(F20) = Uanis(F23) = Uanis(F22) = Uanis(F19) = Uanis(B26)
Uanis(F21) = Uanis(F19) = Uanis(B18) = Uanis(F24) = Uanis(F25)
4. Others
 Fixed Sof: F19(0.66667) B26(0.33333) F24(0.33333) F22(0.33333) F23(0.33333)
 B18(0.33333) F25(0.33333) F20(0.33333) F21(0.33333)
5.a Aromatic/amide H refined with riding coordinates:
 N11(H11), C15(H15), C16(H16), C17(H17), C4(H4), C5(H5), C7(H7)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.6667 0.3333 0.48295(4) 0.0190(3) Uani 1 3 d S T P . .
O13 O 0.8570(2) 0.3445(2) 0.35044(11) 0.0232(6) Uani 1 1 d . . . . .
N3 N 0.7393(3) 0.2720(3) 0.44187(12) 0.0203(7) Uani 1 1 d . . . . .
N11 N 0.7061(3) 0.2200(3) 0.39272(13) 0.0196(7) Uani 1 1 d . . . . .
H11 H 0.6439 0.1603 0.3901 0.024 Uiso 1 1 calc R . . . .
N2 N 0.7980(3) 0.3871(3) 0.52542(13) 0.0238(7) Uani 1 1 d . . . . .
N6 N 0.9962(4) 0.4555(4) 0.57450(17) 0.0394(10) Uani 1 1 d . . . . .
C15 C 0.7634(4) 0.2530(4) 0.2500 0.0166(10) Uani 1 2 d S T P . .
H15 H 0.8135 0.3279 0.2500 0.020 Uiso 1 2 calc RS T P . .
C14 C 0.7268(3) 0.1986(3) 0.29828(14) 0.0174(8) Uani 1 1 d . . . . .
C12 C 0.7700(3) 0.2614(3) 0.34818(15) 0.0189(8) Uani 1 1 d . . . . .
C16 C 0.6547(3) 0.0884(3) 0.29831(15) 0.0220(8) Uani 1 1 d . . . . .
H16 H 0.6291 0.0508 0.3312 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8651(4) 0.3511(4) 0.50864(17) 0.0262(9) Uani 1 1 d . . . . .
C9 C 0.8269(4) 0.2808(3) 0.46155(16) 0.0241(9) Uani 1 1 d . . . . .
F19 F 1.1410(5) 0.3197(5) 0.4395(3) 0.0690(11) Uani 0.6667 1 d D . . . .
C17 C 0.6206(5) 0.0339(5) 0.2500 0.0261(12) Uani 1 2 d S T P . .
H17 H 0.5733 -0.0415 0.2500 0.031 Uiso 1 2 calc RS T P . .
C4 C 0.8296(4) 0.4531(4) 0.56753(17) 0.0304(10) Uani 1 1 d . . . . .
H4 H 0.7843 0.4779 0.5812 0.036 Uiso 1 1 calc R . . . .
C5 C 0.9282(4) 0.4858(4) 0.59141(19) 0.0357(11) Uani 1 1 d . . . . .
H5 H 0.9480 0.5324 0.6215 0.043 Uiso 1 1 calc R . . . .
C7 C 0.9626(4) 0.3857(4) 0.53391(19) 0.0348(11) Uani 1 1 d . . . . .
H7 H 1.0073 0.3588 0.5219 0.042 Uiso 1 1 calc R . . . .
C10 C 0.8863(4) 0.2284(4) 0.44089(18) 0.0305(10) Uani 1 1 d . . . . .
H10A H 0.8379 0.1656 0.4194 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.9139 0.2058 0.4711 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.9464 0.2793 0.4186 0.046 Uiso 1 1 calc GR . . . .
B26 B 1.1738(14) 0.309(2) 0.3900(12) 0.0690(11) Uani 0.3333 1 d D . . A 1
F24 F 1.2257(8) 0.2400(10) 0.3987(4) 0.0690(11) Uani 0.3333 1 d D . . A 2
F22 F 1.2608(9) 0.4057(12) 0.3722(7) 0.0690(11) Uani 0.3333 1 d D . . A 1
F23 F 1.2158(10) 0.2424(12) 0.3818(6) 0.0690(11) Uani 0.3333 1 d D . . A 1
B18 B 1.161(2) 0.2888(16) 0.3895(14) 0.0690(11) Uani 0.3333 1 d D . . A 2
F25 F 1.0742(6) 0.2268(8) 0.3612(3) 0.0690(11) Uani 0.3333 1 d D . . A 2
F20 F 1.0877(9) 0.2827(11) 0.3551(6) 0.0690(11) Uani 0.3333 1 d D . . A 1
F21 F 1.2278(8) 0.3905(7) 0.3672(7) 0.0690(11) Uani 0.3333 1 d D . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.961(4) . ?
Fe1 N3 1.961(4) 2_655 ?
Fe1 N3 1.961(4) 3_665 ?
Fe1 N2 1.957(4) . ?
Fe1 N2 1.957(4) 3_665 ?
Fe1 N2 1.957(4) 2_655 ?
O13 C12 1.226(5) . ?
N3 N11 1.391(4) . ?
N3 C9 1.298(5) . ?
N11 H11 0.8800 . ?
N11 C12 1.373(5) . ?
N2 C8 1.369(6) . ?
N2 C4 1.335(5) . ?
N6 C5 1.324(7) . ?
N6 C7 1.334(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(4) . ?
C15 C14 1.389(4) 10_556 ?
C14 C12 1.480(5) . ?
C14 C16 1.395(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C8 C9 1.465(6) . ?
C8 C7 1.384(6) . ?
C9 C10 1.486(6) . ?
F19 B26 1.36(4) . ?
F19 B18 1.40(4) . ?
C17 C16 1.386(5) 10_556 ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.386(7) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B26 F22 1.403(2) . ?
B26 F23 1.37(4) . ?
B26 F20 1.402(2) . ?
F24 B18 1.44(3) . ?
B18 F25 1.31(3) . ?
B18 F21 1.403(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 95.19(13) 3_665 2_655 ?
N3 Fe1 N3 95.19(13) . 2_655 ?
N3 Fe1 N3 95.19(13) . 3_665 ?
N2 Fe1 N3 91.35(14) 2_655 3_665 ?
N2 Fe1 N3 80.43(14) 3_665 3_665 ?
N2 Fe1 N3 172.45(15) 2_655 . ?
N2 Fe1 N3 80.43(14) 2_655 2_655 ?
N2 Fe1 N3 172.45(15) . 3_665 ?
N2 Fe1 N3 91.35(14) . 2_655 ?
N2 Fe1 N3 172.45(15) 3_665 2_655 ?
N2 Fe1 N3 91.35(14) 3_665 . ?
N2 Fe1 N3 80.43(14) . . ?
N2 Fe1 N2 93.46(14) . 2_655 ?
N2 Fe1 N2 93.46(14) . 3_665 ?
N2 Fe1 N2 93.46(14) 3_665 2_655 ?
N11 N3 Fe1 125.9(3) . . ?
C9 N3 Fe1 117.9(3) . . ?
C9 N3 N11 116.2(3) . . ?
N3 N11 H11 119.8 . . ?
C12 N11 N3 120.3(3) . . ?
C12 N11 H11 119.8 . . ?
C8 N2 Fe1 114.1(3) . . ?
C4 N2 Fe1 128.7(3) . . ?
C4 N2 C8 117.2(4) . . ?
C5 N6 C7 116.1(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 H15 119.9 10_556 . ?
C14 C15 C14 120.3(5) 10_556 . ?
C15 C14 C12 117.4(3) . . ?
C15 C14 C16 119.9(4) . . ?
C16 C14 C12 122.7(3) . . ?
O13 C12 N11 121.4(4) . . ?
O13 C12 C14 123.1(3) . . ?
N11 C12 C14 115.5(3) . . ?
C14 C16 H16 120.2 . . ?
C17 C16 C14 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
N2 C8 C9 114.5(4) . . ?
N2 C8 C7 120.2(4) . . ?
C7 C8 C9 125.2(4) . . ?
N3 C9 C8 112.4(4) . . ?
N3 C9 C10 126.6(4) . . ?
C8 C9 C10 121.1(4) . . ?
C16 C17 C16 120.7(5) . 10_556 ?
C16 C17 H17 119.6 10_556 . ?
C16 C17 H17 119.6 . . ?
N2 C4 H4 119.8 . . ?
N2 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
N6 C5 C4 123.4(4) . . ?
N6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N6 C7 C8 122.5(5) . . ?
N6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F19 B26 F22 111(2) . . ?
F19 B26 F23 121.1(12) . . ?
F19 B26 F20 106(2) . . ?
F23 B26 F22 99(2) . . ?
F23 B26 F20 111(2) . . ?
F20 B26 F22 107.3(12) . . ?
F19 B18 F24 107.1(18) . . ?
F19 B18 F21 100(2) . . ?
F25 B18 F19 115(2) . . ?
F25 B18 F24 112(2) . . ?
F25 B18 F21 114.9(17) . . ?
F21 B18 F24 107.0(19) . . ?

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 N3 N11 C12 117.6(3) . . . . ?
Fe1 N3 C9 C8 -8.6(5) . . . . ?
Fe1 N3 C9 C10 171.5(4) . . . . ?
Fe1 N2 C8 C9 1.1(5) . . . . ?
Fe1 N2 C8 C7 177.7(4) . . . . ?
Fe1 N2 C4 C5 -177.5(4) . . . . ?
N3 N11 C12 O13 -0.2(6) . . . . ?
N3 N11 C12 C14 179.5(3) . . . . ?
N11 N3 C9 C8 170.8(3) . . . . ?
N11 N3 C9 C10 -9.1(6) . . . . ?
N2 C8 C9 N3 4.8(6) . . . . ?
N2 C8 C9 C10 -175.3(4) . . . . ?
N2 C8 C7 N6 -0.9(8) . . . . ?
N2 C4 C5 N6 0.5(8) . . . . ?
C15 C14 C12 O13 -24.7(6) . . . . ?
C15 C14 C12 N11 155.7(4) . . . . ?
C15 C14 C16 C17 0.4(7) . . . . ?
C14 C15 C14 C12 179.3(3) 10_556 . . . ?
C14 C15 C14 C16 1.2(8) 10_556 . . . ?
C14 C16 C17 C16 -2.1(9) . . . 10_556 ?
C12 C14 C16 C17 -177.6(5) . . . . ?
C16 C14 C12 O13 153.4(4) . . . . ?
C16 C14 C12 N11 -26.2(5) . . . . ?
C8 N2 C4 C5 2.2(6) . . . . ?
C9 N3 N11 C12 -61.8(5) . . . . ?
C9 C8 C7 N6 175.4(5) . . . . ?
C4 N2 C8 C9 -178.7(4) . . . . ?
C4 N2 C8 C7 -2.0(6) . . . . ?
C5 N6 C7 C8 3.5(8) . . . . ?
C7 N6 C5 C4 -3.3(8) . . . . ?
C7 C8 C9 N3 -171.7(4) . . . . ?
C7 C8 C9 C10 8.2(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 
'The crystal was collected on the loop and mounted directly under the cryo stream at 120 K'
_olex2_submission_special_instructions 'No special instructions were received'
