# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2022479'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 B2 Fe N12'
_chemical_formula_sum            'C54 H44 B2 Fe N12'
_chemical_formula_weight         938.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0031 0.0016 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0016 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5020(6)
_cell_length_b                   10.6260(7)
_cell_length_c                   12.0360(8)
_cell_angle_alpha                66.8390(10)
_cell_angle_beta                 82.0480(10)
_cell_angle_gamma                64.0010(10)
_cell_volume                     1108.98(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.01


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17434
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         31.052
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6582
_reflns_number_gt                5881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+0.6368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6582
_refine_ls_number_parameters     310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_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
C1 C 0.39600(12) 0.60785(12) 0.24199(10) 0.0165(2) Uani 1 1 d . . . . .
C2 C 0.42681(14) 0.69956(14) 0.28224(11) 0.0229(2) Uani 1 1 d . . . . .
H2 H 0.392967 0.723853 0.351868 0.027 Uiso 1 1 calc R U . . .
C3 C 0.51640(14) 0.74652(14) 0.19923(11) 0.0220(2) Uani 1 1 d . . . . .
H3 H 0.557092 0.809565 0.201709 0.026 Uiso 1 1 calc R U . . .
C4 C 0.45233(12) 0.81592(12) -0.26318(10) 0.0167(2) Uani 1 1 d . . . . .
C5 C 0.50991(14) 0.92223(14) -0.29583(11) 0.0231(2) Uani 1 1 d . . . . .
H5 H 0.495020 1.005146 -0.370421 0.028 Uiso 1 1 calc R U . . .
C6 C 0.59193(14) 0.88118(13) -0.19758(12) 0.0224(2) Uani 1 1 d . . . . .
H6 H 0.645401 0.931114 -0.191846 0.027 Uiso 1 1 calc R U . . .
C7 C 0.84560(11) 0.27965(12) 0.08804(10) 0.01515(19) Uani 1 1 d . . . . .
C8 C 0.95133(12) 0.30729(13) 0.12052(11) 0.0199(2) Uani 1 1 d . . . . .
H8 H 1.043814 0.235679 0.153754 0.024 Uiso 1 1 calc R U . . .
C9 C 0.89234(12) 0.46048(13) 0.09389(11) 0.0197(2) Uani 1 1 d . . . . .
H9 H 0.937327 0.514487 0.106587 0.024 Uiso 1 1 calc R U . . .
C10 C 0.31261(12) 0.52163(12) 0.30776(10) 0.0173(2) Uani 1 1 d . . . . .
C11 C 0.32081(15) 0.46446(15) 0.43444(11) 0.0254(2) Uani 1 1 d . . . . .
H11 H 0.380532 0.480389 0.474966 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24284(17) 0.38494(17) 0.50138(12) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.249189 0.347173 0.587221 0.036 Uiso 1 1 calc R U . . .
C13 C 0.15579(15) 0.36037(15) 0.44359(12) 0.0269(3) Uani 1 1 d . . . . .
H13 H 0.101818 0.306525 0.489424 0.032 Uiso 1 1 calc R U . . .
C14 C 0.14802(14) 0.41489(15) 0.31845(12) 0.0241(2) Uani 1 1 d . . . . .
H14 H 0.089476 0.396899 0.278527 0.029 Uiso 1 1 calc R U . . .
C15 C 0.22497(13) 0.49563(13) 0.25071(11) 0.0199(2) Uani 1 1 d . . . . .
H15 H 0.217807 0.533392 0.164898 0.024 Uiso 1 1 calc R U . . .
C16 C 0.35507(12) 0.81962(13) -0.34351(10) 0.0172(2) Uani 1 1 d . . . . .
C17 C 0.29625(14) 0.95005(14) -0.44774(11) 0.0237(2) Uani 1 1 d . . . . .
H17 H 0.320059 1.032104 -0.464417 0.028 Uiso 1 1 calc R U . . .
C18 C 0.20403(16) 0.96112(16) -0.52674(12) 0.0292(3) Uani 1 1 d . . . . .
H18 H 0.165755 1.050189 -0.596929 0.035 Uiso 1 1 calc R U . . .
C19 C 0.16727(15) 0.84293(16) -0.50394(12) 0.0277(3) Uani 1 1 d . . . . .
H19 H 0.104052 0.850582 -0.558057 0.033 Uiso 1 1 calc R U . . .
C20 C 0.22384(13) 0.71383(14) -0.40141(11) 0.0220(2) Uani 1 1 d . . . . .
H20 H 0.199116 0.632441 -0.384947 0.026 Uiso 1 1 calc R U . . .
C21 C 0.31669(12) 0.70241(13) -0.32227(10) 0.0183(2) Uani 1 1 d . . . . .
H21 H 0.354667 0.612905 -0.252358 0.022 Uiso 1 1 calc R U . . .
C22 C 0.85771(11) 0.12913(12) 0.10692(10) 0.01502(19) Uani 1 1 d . . . . .
C23 C 0.93177(13) 0.00776(13) 0.21083(11) 0.0205(2) Uani 1 1 d . . . . .
H23 H 0.971361 0.024419 0.267240 0.025 Uiso 1 1 calc R U . . .
C24 C 0.94807(14) -0.13707(13) 0.23246(11) 0.0234(2) Uani 1 1 d . . . . .
H24 H 0.999575 -0.218990 0.302894 0.028 Uiso 1 1 calc R U . . .
C25 C 0.88922(14) -0.16201(13) 0.15134(12) 0.0239(2) Uani 1 1 d . . . . .
H25 H 0.898158 -0.260434 0.166901 0.029 Uiso 1 1 calc R U . . .
C26 C 0.81721(14) -0.04242(14) 0.04731(12) 0.0248(2) Uani 1 1 d . . . . .
H26 H 0.777650 -0.059486 -0.008845 0.030 Uiso 1 1 calc R U . . .
C27 C 0.80241(13) 0.10209(13) 0.02449(11) 0.0200(2) Uani 1 1 d . . . . .
H27 H 0.754279 0.182862 -0.047757 0.024 Uiso 1 1 calc R U . . .
N1 N 0.46240(10) 0.60241(10) 0.13794(8) 0.01453(17) Uani 1 1 d . . . . .
N2 N 0.49851(10) 0.71468(10) -0.14886(8) 0.01478(17) Uani 1 1 d . . . . .
N3 N 0.72844(10) 0.41044(10) 0.04300(8) 0.01398(16) Uani 1 1 d . . . . .
N4 N 0.53674(10) 0.68794(10) 0.11370(9) 0.01629(17) Uani 1 1 d . . . . .
N5 N 0.58380(10) 0.75787(10) -0.11045(9) 0.01664(18) Uani 1 1 d . . . . .
N6 N 0.76017(10) 0.52067(10) 0.04685(9) 0.01569(17) Uani 1 1 d . . . . .
Fe Fe 0.500000 0.500000 0.000000 0.01234(6) Uani 1 2 d S . P . .
B B 0.64995(14) 0.68521(14) 0.01737(12) 0.017 Uani 1 1 d D . . . .
H0 H 0.7060(16) 0.7500(17) 0.0240(14) 0.020 Uiso 1 1 d 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
C1 N1 1.3558(14) . ?
C1 C2 1.4072(16) . ?
C1 C10 1.4744(16) . ?
C2 C3 1.3755(18) . ?
C3 N4 1.3489(14) . ?
C4 N2 1.3596(14) . ?
C4 C5 1.4072(16) . ?
C4 C16 1.4791(16) . ?
C5 C6 1.3702(18) . ?
C6 N5 1.3476(14) . ?
C7 N3 1.3535(14) . ?
C7 C8 1.4031(15) . ?
C7 C22 1.4729(15) . ?
C8 C9 1.3772(16) . ?
C9 N6 1.3456(14) . ?
C10 C15 1.3935(16) . ?
C10 C11 1.4011(16) . ?
C11 C12 1.3865(19) . ?
C12 C13 1.384(2) . ?
C13 C14 1.3846(18) . ?
C14 C15 1.3890(17) . ?
C16 C21 1.3929(16) . ?
C16 C17 1.4045(16) . ?
C17 C18 1.3867(19) . ?
C18 C19 1.388(2) . ?
C19 C20 1.3836(18) . ?
C20 C21 1.3910(16) . ?
C22 C27 1.3907(16) . ?
C22 C23 1.3976(15) . ?
C23 C24 1.3898(16) . ?
C24 C25 1.3854(18) . ?
C25 C26 1.3865(18) . ?
C26 C27 1.3887(16) . ?
N1 N4 1.3678(13) . ?
N1 Fe 2.2271(9) . ?
N2 N5 1.3670(13) . ?
N2 Fe 2.2750(9) . ?
N3 N6 1.3691(12) . ?
N3 Fe 2.2098(9) . ?
N4 B 1.5406(16) . ?
N5 B 1.5286(16) . ?
N6 B 1.5408(15) . ?

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
N1 C1 C2 109.86(10) . . ?
N1 C1 C10 124.96(10) . . ?
C2 C1 C10 125.04(10) . . ?
C3 C2 C1 105.27(10) . . ?
N4 C3 C2 108.48(10) . . ?
N2 C4 C5 109.59(10) . . ?
N2 C4 C16 126.88(10) . . ?
C5 C4 C16 123.53(10) . . ?
C6 C5 C4 105.62(10) . . ?
N5 C6 C5 108.35(10) . . ?
N3 C7 C8 110.04(10) . . ?
N3 C7 C22 125.06(10) . . ?
C8 C7 C22 124.81(10) . . ?
C9 C8 C7 105.25(10) . . ?
N6 C9 C8 108.41(10) . . ?
C15 C10 C11 118.37(11) . . ?
C15 C10 C1 123.54(10) . . ?
C11 C10 C1 118.09(11) . . ?
C12 C11 C10 120.81(12) . . ?
C13 C12 C11 120.25(12) . . ?
C12 C13 C14 119.46(12) . . ?
C13 C14 C15 120.65(12) . . ?
C14 C15 C10 120.46(11) . . ?
C21 C16 C17 117.50(11) . . ?
C21 C16 C4 124.32(10) . . ?
C17 C16 C4 118.17(10) . . ?
C18 C17 C16 121.13(12) . . ?
C17 C18 C19 120.43(12) . . ?
C20 C19 C18 119.18(12) . . ?
C19 C20 C21 120.44(12) . . ?
C20 C21 C16 121.31(11) . . ?
C27 C22 C23 118.82(10) . . ?
C27 C22 C7 122.95(10) . . ?
C23 C22 C7 118.21(10) . . ?
C24 C23 C22 120.67(11) . . ?
C25 C24 C23 120.01(11) . . ?
C24 C25 C26 119.59(11) . . ?
C25 C26 C27 120.57(11) . . ?
C26 C27 C22 120.31(11) . . ?
C1 N1 N4 105.99(9) . . ?
C1 N1 Fe 143.28(8) . . ?
N4 N1 Fe 110.67(7) . . ?
C4 N2 N5 105.80(9) . . ?
C4 N2 Fe 146.03(7) . . ?
N5 N2 Fe 108.09(6) . . ?
C7 N3 N6 105.87(9) . . ?
C7 N3 Fe 142.17(7) . . ?
N6 N3 Fe 110.55(6) . . ?
C3 N4 N1 110.39(10) . . ?
C3 N4 B 126.30(10) . . ?
N1 N4 B 122.09(9) . . ?
C6 N5 N2 110.63(10) . . ?
C6 N5 B 124.50(10) . . ?
N2 N5 B 124.65(9) . . ?
C9 N6 N3 110.43(9) . . ?
C9 N6 B 125.97(9) . . ?
N3 N6 B 123.08(9) . . ?
N3 Fe N3 180.0 . 2_665 ?
N3 Fe N1 86.41(3) . . ?
N3 Fe N1 93.59(3) 2_665 . ?
N3 Fe N1 93.59(3) . 2_665 ?
N3 Fe N1 86.41(3) 2_665 2_665 ?
N1 Fe N1 180.0 . 2_665 ?
N3 Fe N2 92.18(3) . . ?
N3 Fe N2 87.82(3) 2_665 . ?
N1 Fe N2 90.81(3) . . ?
N1 Fe N2 89.19(3) 2_665 . ?
N3 Fe N2 87.82(3) . 2_665 ?
N3 Fe N2 92.18(3) 2_665 2_665 ?
N1 Fe N2 89.19(3) . 2_665 ?
N1 Fe N2 90.81(3) 2_665 2_665 ?
N2 Fe N2 180.0 . 2_665 ?
N5 B N4 111.69(9) . . ?
N5 B N6 112.22(9) . . ?
N4 B N6 108.56(9) . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052



_exptl_crystal_preparation       'Magnetic properties'
