# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2374123'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H15 B Fe N2'
_chemical_formula_sum            'C16 H15 B Fe N2'
_chemical_formula_weight         301.96

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.325(3)
_cell_length_b                   12.058(4)
_cell_length_c                   10.190(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.437(12)
_cell_angle_gamma                90
_cell_volume                     1304.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5505
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.689
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            8616
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1346
_reflns_number_gt                1294
_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       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0297P)²+2.5220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         1346
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Fe1_1 Fe 0.500000 0.09415(3) 0.250000 0.01047(13) Uani 1 2 d S T P . .
N1_1 N 0.60802(14) 0.32011(13) 0.34067(16) 0.0160(3) Uani 1 1 d . . . . .
H1_1 H 0.668821 0.362869 0.394054 0.019 Uiso 1 1 calc R U . . .
C1_1 C 0.63031(16) 0.20403(14) 0.35605(19) 0.0137(4) Uani 1 1 d . . . . .
B1_1 B 0.500000 0.3754(2) 0.250000 0.0151(6) Uani 1 2 d S T P . .
C2_1 C 0.60023(16) 0.13219(15) 0.45213(18) 0.0142(4) Uani 1 1 d . . . . .
H2_1 H 0.567389 0.154678 0.521933 0.017 Uiso 1 1 calc R U . . .
C3_1 C 0.62813(16) 0.02146(15) 0.42471(19) 0.0156(4) Uani 1 1 d . . . . .
H3_1 H 0.616229 -0.043001 0.472247 0.019 Uiso 1 1 calc R U . . .
C4_1 C 0.67702(16) 0.02405(15) 0.31360(19) 0.0163(4) Uani 1 1 d . . . . .
H4_1 H 0.702825 -0.038445 0.273613 0.020 Uiso 1 1 calc R U . . .
C5_1 C 0.68049(16) 0.13617(16) 0.27300(18) 0.0149(4) Uani 1 1 d . . . . .
H5_1 H 0.710971 0.161818 0.202593 0.018 Uiso 1 1 calc R U . . .
C1_2 C 0.500000 0.5063(2) 0.250000 0.0134(5) Uani 1 2 d S T P . .
C2_2 C 0.55867(17) 0.56701(16) 0.37331(19) 0.0152(4) Uani 1 1 d . . . . .
H2_2 H 0.598988 0.528430 0.458561 0.018 Uiso 1 1 calc R U . . .
C3_2 C 0.55906(17) 0.68199(16) 0.3734(2) 0.0176(4) Uani 1 1 d . . . . .
H3_2 H 0.599867 0.721051 0.458131 0.021 Uiso 1 1 calc R U . . .
C4_2 C 0.500000 0.7406(2) 0.250000 0.0181(5) Uani 1 2 d S T P . .
H4_2 H 0.500000 0.819405 0.250000 0.022 Uiso 1 2 calc R U P . .


_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_1 C1_1 1.9968(18) . ?
Fe1_1 C1_1 1.9968(18) 2_655 ?
Fe1_1 C2_1 2.0270(18) . ?
Fe1_1 C2_1 2.0270(18) 2_655 ?
Fe1_1 C5_1 2.0385(18) . ?
Fe1_1 C5_1 2.0385(18) 2_655 ?
Fe1_1 C3_1 2.0590(18) 2_655 ?
Fe1_1 C3_1 2.0590(18) . ?
Fe1_1 C4_1 2.0607(18) 2_655 ?
Fe1_1 C4_1 2.0607(18) . ?
N1_1 B1_1 1.416(2) . ?
N1_1 C1_1 1.421(2) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C5_1 1.430(3) . ?
C1_1 C2_1 1.434(2) . ?
B1_1 C1_2 1.578(4) . ?
C2_1 C3_1 1.422(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.424(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.418(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C1_2 C2_2 1.405(2) . ?
C1_2 C2_2 1.405(2) 2_655 ?
C2_2 C3_2 1.386(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.393(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4_2 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
C1_1 Fe1_1 C1_1 96.87(10) . 2_655 ?
C1_1 Fe1_1 C2_1 41.76(7) . . ?
C1_1 Fe1_1 C2_1 116.47(8) 2_655 . ?
C1_1 Fe1_1 C2_1 116.46(8) . 2_655 ?
C1_1 Fe1_1 C2_1 41.76(7) 2_655 2_655 ?
C2_1 Fe1_1 C2_1 153.84(11) . 2_655 ?
C1_1 Fe1_1 C5_1 41.49(7) . . ?
C1_1 Fe1_1 C5_1 114.79(8) 2_655 . ?
C2_1 Fe1_1 C5_1 69.12(7) . . ?
C2_1 Fe1_1 C5_1 104.12(7) 2_655 . ?
C1_1 Fe1_1 C5_1 114.79(8) . 2_655 ?
C1_1 Fe1_1 C5_1 41.49(7) 2_655 2_655 ?
C2_1 Fe1_1 C5_1 104.11(7) . 2_655 ?
C2_1 Fe1_1 C5_1 69.12(7) 2_655 2_655 ?
C5_1 Fe1_1 C5_1 151.22(11) . 2_655 ?
C1_1 Fe1_1 C3_1 156.20(8) . 2_655 ?
C1_1 Fe1_1 C3_1 69.51(7) 2_655 2_655 ?
C2_1 Fe1_1 C3_1 161.90(8) . 2_655 ?
C2_1 Fe1_1 C3_1 40.73(7) 2_655 2_655 ?
C5_1 Fe1_1 C3_1 125.51(7) . 2_655 ?
C5_1 Fe1_1 C3_1 68.33(7) 2_655 2_655 ?
C1_1 Fe1_1 C3_1 69.51(7) . . ?
C1_1 Fe1_1 C3_1 156.20(8) 2_655 . ?
C2_1 Fe1_1 C3_1 40.73(7) . . ?
C2_1 Fe1_1 C3_1 161.90(8) 2_655 . ?
C5_1 Fe1_1 C3_1 68.33(7) . . ?
C5_1 Fe1_1 C3_1 125.51(7) 2_655 . ?
C3_1 Fe1_1 C3_1 129.61(10) 2_655 . ?
C1_1 Fe1_1 C4_1 153.69(8) . 2_655 ?
C1_1 Fe1_1 C4_1 69.39(7) 2_655 2_655 ?
C2_1 Fe1_1 C4_1 123.40(7) . 2_655 ?
C2_1 Fe1_1 C4_1 68.60(7) 2_655 2_655 ?
C5_1 Fe1_1 C4_1 164.69(8) . 2_655 ?
C5_1 Fe1_1 C4_1 40.48(8) 2_655 2_655 ?
C3_1 Fe1_1 C4_1 40.44(7) 2_655 2_655 ?
C3_1 Fe1_1 C4_1 114.32(7) . 2_655 ?
C1_1 Fe1_1 C4_1 69.39(7) . . ?
C1_1 Fe1_1 C4_1 153.69(8) 2_655 . ?
C2_1 Fe1_1 C4_1 68.60(7) . . ?
C2_1 Fe1_1 C4_1 123.41(7) 2_655 . ?
C5_1 Fe1_1 C4_1 40.48(8) . . ?
C5_1 Fe1_1 C4_1 164.69(8) 2_655 . ?
C3_1 Fe1_1 C4_1 114.32(7) 2_655 . ?
C3_1 Fe1_1 C4_1 40.44(7) . . ?
C4_1 Fe1_1 C4_1 131.56(11) 2_655 . ?
B1_1 N1_1 C1_1 128.00(17) . . ?
B1_1 N1_1 H1_1 116.0 . . ?
C1_1 N1_1 H1_1 116.0 . . ?
N1_1 C1_1 C5_1 126.18(16) . . ?
N1_1 C1_1 C2_1 126.49(16) . . ?
C5_1 C1_1 C2_1 107.25(15) . . ?
N1_1 C1_1 Fe1_1 121.64(12) . . ?
C5_1 C1_1 Fe1_1 70.82(10) . . ?
C2_1 C1_1 Fe1_1 70.24(10) . . ?
N1_1 B1_1 N1_1 123.8(2) 2_655 . ?
N1_1 B1_1 C1_2 118.11(12) 2_655 . ?
N1_1 B1_1 C1_2 118.11(12) . . ?
C3_1 C2_1 C1_1 108.11(15) . . ?
C3_1 C2_1 Fe1_1 70.85(10) . . ?
C1_1 C2_1 Fe1_1 67.99(10) . . ?
C3_1 C2_1 H2_1 125.9 . . ?
C1_1 C2_1 H2_1 125.9 . . ?
Fe1_1 C2_1 H2_1 126.8 . . ?
C2_1 C3_1 C4_1 108.08(16) . . ?
C2_1 C3_1 Fe1_1 68.43(10) . . ?
C4_1 C3_1 Fe1_1 69.84(10) . . ?
C2_1 C3_1 H3_1 126.0 . . ?
C4_1 C3_1 H3_1 126.0 . . ?
Fe1_1 C3_1 H3_1 127.3 . . ?
C5_1 C4_1 C3_1 108.12(16) . . ?
C5_1 C4_1 Fe1_1 68.92(10) . . ?
C3_1 C4_1 Fe1_1 69.72(10) . . ?
C5_1 C4_1 H4_1 125.9 . . ?
C3_1 C4_1 H4_1 125.9 . . ?
Fe1_1 C4_1 H4_1 127.0 . . ?
C4_1 C5_1 C1_1 108.40(16) . . ?
C4_1 C5_1 Fe1_1 70.60(10) . . ?
C1_1 C5_1 Fe1_1 67.69(10) . . ?
C4_1 C5_1 H5_1 125.8 . . ?
C1_1 C5_1 H5_1 125.8 . . ?
Fe1_1 C5_1 H5_1 127.5 . . ?
C2_2 C1_2 C2_2 117.2(2) . 2_655 ?
C2_2 C1_2 B1_1 121.42(12) . . ?
C2_2 C1_2 B1_1 121.42(12) 2_655 . ?
C3_2 C2_2 C1_2 121.48(18) . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C2_2 C3_2 C4_2 120.44(18) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C3_2 119.0(2) . 2_655 ?
C3_2 C4_2 H4_2 120.5 . . ?
C3_2 C4_2 H4_2 120.5 2_655 . ?

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
B1_1 N1_1 C1_1 C5_1 85.6(2) . . . . ?
B1_1 N1_1 C1_1 C2_1 -90.6(2) . . . . ?
B1_1 N1_1 C1_1 Fe1_1 -2.8(2) . . . . ?
C1_1 N1_1 B1_1 N1_1 1.59(13) . . . 2_655 ?
C1_1 N1_1 B1_1 C1_2 -178.41(13) . . . . ?
N1_1 C1_1 C2_1 C3_1 175.01(16) . . . . ?
C5_1 C1_1 C2_1 C3_1 -1.80(19) . . . . ?
Fe1_1 C1_1 C2_1 C3_1 59.70(12) . . . . ?
N1_1 C1_1 C2_1 Fe1_1 115.31(17) . . . . ?
C5_1 C1_1 C2_1 Fe1_1 -61.50(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.81(19) . . . . ?
Fe1_1 C2_1 C3_1 C4_1 58.74(12) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 -57.93(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.5(2) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 58.37(12) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 -57.87(12) . . . . ?
C3_1 C4_1 C5_1 C1_1 -1.6(2) . . . . ?
Fe1_1 C4_1 C5_1 C1_1 57.23(12) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 -58.87(12) . . . . ?
N1_1 C1_1 C5_1 C4_1 -174.71(16) . . . . ?
C2_1 C1_1 C5_1 C4_1 2.11(19) . . . . ?
Fe1_1 C1_1 C5_1 C4_1 -59.02(12) . . . . ?
N1_1 C1_1 C5_1 Fe1_1 -115.69(18) . . . . ?
C2_1 C1_1 C5_1 Fe1_1 61.13(12) . . . . ?
N1_1 B1_1 C1_2 C2_2 144.72(11) 2_655 . . . ?
N1_1 B1_1 C1_2 C2_2 -35.28(11) . . . . ?
N1_1 B1_1 C1_2 C2_2 -35.28(11) 2_655 . . 2_655 ?
N1_1 B1_1 C1_2 C2_2 144.72(11) . . . 2_655 ?
C2_2 C1_2 C2_2 C3_2 -0.19(12) 2_655 . . . ?
B1_1 C1_2 C2_2 C3_2 179.81(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(2) . . . . ?
C2_2 C3_2 C4_2 C3_2 -0.19(12) . . . 2_655 ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2374124'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 B Fe N2'
_chemical_formula_sum            'C19 H21 B Fe N2'
_chemical_formula_weight         344.04

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.157(5)
_cell_length_b                   17.255(6)
_cell_length_c                   17.651(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.88(3)
_cell_angle_gamma                90
_cell_volume                     3284(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5108
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.22

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            34121
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         26.536
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6756
_reflns_number_gt                4854
_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       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0035P)²+2.8950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6756
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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
Fe1_1 Fe -0.11643(4) 0.88761(2) 0.32171(2) 0.01346(12) Uani 1 1 d . . . . .
N1_1 N 0.1172(2) 0.81924(14) 0.42220(14) 0.0172(5) Uani 1 1 d . . . . .
H1_1 H 0.166824 0.809645 0.468704 0.021 Uiso 1 1 calc R U . . .
C1_1 C -0.0006(3) 0.85156(16) 0.42121(16) 0.0144(6) Uani 1 1 d . . . . .
B1_1 B 0.1636(3) 0.80075(19) 0.35685(19) 0.0156(7) Uani 1 1 d . . . . .
N2_1 N 0.1095(2) 0.82565(13) 0.27894(14) 0.0155(5) Uani 1 1 d . . . . .
H2_1 H 0.152537 0.817176 0.244410 0.019 Uiso 1 1 calc R U . . .
C2_1 C -0.1140(3) 0.80897(16) 0.40798(17) 0.0174(6) Uani 1 1 d . . . . .
H2A_1 H -0.122777 0.754356 0.402347 0.021 Uiso 1 1 calc R U . . .
C3_1 C -0.2113(3) 0.86316(17) 0.40476(17) 0.0198(7) Uani 1 1 d . . . . .
H3_1 H -0.296850 0.850969 0.395935 0.024 Uiso 1 1 calc R U . . .
C4_1 C -0.1592(3) 0.93813(17) 0.41693(18) 0.0200(7) Uani 1 1 d . . . . .
H4_1 H -0.203520 0.985002 0.417694 0.024 Uiso 1 1 calc R U . . .
C5_1 C -0.0287(3) 0.93134(17) 0.42785(17) 0.0170(6) Uani 1 1 d . . . . .
H5_1 H 0.029409 0.972737 0.437817 0.020 Uiso 1 1 calc R U . . .
C6_1 C -0.0074(2) 0.86294(16) 0.25092(16) 0.0139(6) Uani 1 1 d . . . . .
C7_1 C -0.1234(3) 0.82317(18) 0.22420(16) 0.0183(6) Uani 1 1 d . . . . .
H7_1 H -0.134475 0.768680 0.218703 0.022 Uiso 1 1 calc R U . . .
C8_1 C -0.2189(3) 0.87990(18) 0.20743(18) 0.0223(7) Uani 1 1 d . . . . .
H8_1 H -0.305224 0.869835 0.189165 0.027 Uiso 1 1 calc R U . . .
C9_1 C -0.1632(3) 0.95420(18) 0.22262(17) 0.0214(7) Uani 1 1 d . . . . .
H9_1 H -0.205754 1.002415 0.216609 0.026 Uiso 1 1 calc R U . . .
C10_1 C -0.0325(3) 0.94371(17) 0.24847(17) 0.0188(6) Uani 1 1 d . . . . .
H10_1 H 0.027569 0.983824 0.261774 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.2822(3) 0.74628(16) 0.37531(16) 0.0144(6) Uani 1 1 d . . . . .
C2_2 C 0.4042(3) 0.77377(16) 0.38576(16) 0.0137(6) Uani 1 1 d . . . . .
C3_2 C 0.5046(3) 0.72405(16) 0.41275(17) 0.0159(6) Uani 1 1 d . . . . .
H3_2 H 0.586406 0.743939 0.421125 0.019 Uiso 1 1 calc R U . . .
C4_2 C 0.4884(3) 0.64615(17) 0.42775(16) 0.0164(6) Uani 1 1 d . . . . .
C5_2 C 0.3673(3) 0.61819(16) 0.41402(17) 0.0166(6) Uani 1 1 d . . . . .
H5_2 H 0.354291 0.564718 0.421957 0.020 Uiso 1 1 calc R U . . .
C6_2 C 0.2648(3) 0.66691(17) 0.38892(16) 0.0159(6) Uani 1 1 d . . . . .
C7_2 C 0.4277(3) 0.85706(16) 0.36840(18) 0.0207(7) Uani 1 1 d . . . . .
H7A_2 H 0.349431 0.885879 0.356898 0.031 Uiso 1 1 calc R U . . .
H7B_2 H 0.462994 0.859415 0.323011 0.031 Uiso 1 1 calc R U . . .
H7C_2 H 0.486071 0.880081 0.414011 0.031 Uiso 1 1 calc R U . . .
C8_2 C 0.5982(3) 0.59429(18) 0.45939(18) 0.0228(7) Uani 1 1 d . . . . .
H8A_2 H 0.656754 0.599093 0.426678 0.034 Uiso 1 1 calc R U . . .
H8B_2 H 0.570208 0.540414 0.458826 0.034 Uiso 1 1 calc R U . . .
H8C_2 H 0.639264 0.609568 0.513287 0.034 Uiso 1 1 calc R U . . .
C9_2 C 0.1356(3) 0.63426(17) 0.37674(18) 0.0202(7) Uani 1 1 d . . . . .
H9A_2 H 0.140696 0.578404 0.387131 0.030 Uiso 1 1 calc R U . . .
H9B_2 H 0.088327 0.643497 0.322526 0.030 Uiso 1 1 calc R U . . .
H9C_2 H 0.094114 0.659694 0.412667 0.030 Uiso 1 1 calc R U . . .
Fe1_3 Fe 0.66666(4) 0.60375(2) 0.17835(2) 0.01357(12) Uani 1 1 d . . . . .
N1_3 N 0.4504(2) 0.67750(13) 0.22215(14) 0.0158(5) Uani 1 1 d . . . . .
H1_3 H 0.409709 0.688788 0.257355 0.019 Uiso 1 1 calc R U . . .
C1_3 C 0.5622(3) 0.63509(16) 0.24983(16) 0.0141(6) Uani 1 1 d . . . . .
B1_3 B 0.3961(3) 0.70390(18) 0.14496(19) 0.0154(7) Uani 1 1 d . . . . .
N2_3 N 0.4458(2) 0.68730(14) 0.08025(14) 0.0174(5) Uani 1 1 d . . . . .
H2_3 H 0.402317 0.704232 0.034385 0.021 Uiso 1 1 calc R U . . .
C2_3 C 0.5759(3) 0.55313(17) 0.25104(17) 0.0180(6) Uani 1 1 d . . . . .
H2A_3 H 0.510424 0.516458 0.237275 0.022 Uiso 1 1 calc R U . . .
C3_3 C 0.7048(3) 0.53545(18) 0.27645(17) 0.0208(7) Uani 1 1 d . . . . .
H3_3 H 0.740219 0.485047 0.281599 0.025 Uiso 1 1 calc R U . . .
C4_3 C 0.7710(3) 0.60637(18) 0.29272(17) 0.0209(7) Uani 1 1 d . . . . .
H4_3 H 0.858451 0.611763 0.310897 0.025 Uiso 1 1 calc R U . . .
C5_3 C 0.6826(3) 0.66833(17) 0.27685(16) 0.0170(6) Uani 1 1 d . . . . .
H5_3 H 0.700966 0.722067 0.283212 0.020 Uiso 1 1 calc R U . . .
C6_3 C 0.5567(3) 0.64691(16) 0.08004(16) 0.0146(6) Uani 1 1 d . . . . .
C7_3 C 0.5686(3) 0.56557(17) 0.07213(16) 0.0174(6) Uani 1 1 d . . . . .
H7_3 H 0.502615 0.529075 0.061940 0.021 Uiso 1 1 calc R U . . .
C8_3 C 0.6964(3) 0.54819(18) 0.08213(17) 0.0202(7) Uani 1 1 d . . . . .
H8_3 H 0.730913 0.498023 0.080770 0.024 Uiso 1 1 calc R U . . .
C9_3 C 0.7634(3) 0.61910(17) 0.09450(17) 0.0195(7) Uani 1 1 d . . . . .
H9_3 H 0.850493 0.624683 0.102495 0.023 Uiso 1 1 calc R U . . .
C10_3 C 0.6772(3) 0.68031(17) 0.09282(17) 0.0179(6) Uani 1 1 d . . . . .
H10_3 H 0.696491 0.733931 0.099095 0.021 Uiso 1 1 calc R U . . .
C1_4 C 0.2753(3) 0.75592(16) 0.12625(16) 0.0141(6) Uani 1 1 d . . . . .
C2_4 C 0.1556(3) 0.72442(16) 0.11605(16) 0.0158(6) Uani 1 1 d . . . . .
C3_4 C 0.0508(3) 0.77131(17) 0.08932(16) 0.0174(6) Uani 1 1 d . . . . .
H3_4 H -0.029302 0.749198 0.082377 0.021 Uiso 1 1 calc R U . . .
C4_4 C 0.0610(3) 0.84908(17) 0.07280(17) 0.0176(6) Uani 1 1 d . . . . .
C5_4 C 0.1796(3) 0.88077(17) 0.08565(17) 0.0186(6) Uani 1 1 d . . . . .
H5_4 H 0.188229 0.934486 0.076495 0.022 Uiso 1 1 calc R U . . .
C6_4 C 0.2856(3) 0.83557(16) 0.11159(16) 0.0156(6) Uani 1 1 d . . . . .
C7_4 C 0.1383(3) 0.64015(17) 0.13393(19) 0.0234(7) Uani 1 1 d . . . . .
H7A_4 H 0.218817 0.613871 0.146559 0.035 Uiso 1 1 calc R U . . .
H7B_4 H 0.082909 0.615470 0.088103 0.035 Uiso 1 1 calc R U . . .
H7C_4 H 0.101755 0.636462 0.178722 0.035 Uiso 1 1 calc R U . . .
C8_4 C -0.0531(3) 0.89799(19) 0.04204(19) 0.0265(7) Uani 1 1 d . . . . .
H8A_4 H -0.076048 0.896832 -0.015392 0.040 Uiso 1 1 calc R U . . .
H8B_4 H -0.035853 0.951514 0.060124 0.040 Uiso 1 1 calc R U . . .
H8C_4 H -0.121536 0.877398 0.061407 0.040 Uiso 1 1 calc R U . . .
C9_4 C 0.4118(3) 0.87293(17) 0.12499(18) 0.0190(6) Uani 1 1 d . . . . .
H9A_4 H 0.450159 0.857219 0.083281 0.029 Uiso 1 1 calc R U . . .
H9B_4 H 0.464368 0.856378 0.175832 0.029 Uiso 1 1 calc R U . . .
H9C_4 H 0.402773 0.929437 0.124558 0.029 Uiso 1 1 calc R 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
Fe1_1 C1_1 1.994(3) . ?
Fe1_1 C6_1 2.001(3) . ?
Fe1_1 C5_1 2.024(3) . ?
Fe1_1 C10_1 2.027(3) . ?
Fe1_1 C7_1 2.034(3) . ?
Fe1_1 C2_1 2.035(3) . ?
Fe1_1 C9_1 2.045(3) . ?
Fe1_1 C8_1 2.052(3) . ?
Fe1_1 C4_1 2.055(3) . ?
Fe1_1 C3_1 2.061(3) . ?
N1_1 B1_1 1.417(4) . ?
N1_1 C1_1 1.423(3) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C5_1 1.423(4) . ?
C1_1 C2_1 1.430(4) . ?
B1_1 N2_1 1.419(4) . ?
B1_1 C1_2 1.588(4) . ?
N2_1 C6_1 1.424(3) . ?
N2_1 H2_1 0.8800 . ?
C2_1 C3_1 1.423(4) . ?
C2_1 H2A_1 0.9500 . ?
C3_1 C4_1 1.412(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.424(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C10_1 1.420(4) . ?
C6_1 C7_1 1.434(4) . ?
C7_1 C8_1 1.421(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.420(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.424(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C1_2 C2_2 1.408(4) . ?
C1_2 C6_2 1.412(4) . ?
C2_2 C3_2 1.395(4) . ?
C2_2 C7_2 1.507(4) . ?
C3_2 C4_2 1.391(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.396(4) . ?
C4_2 C8_2 1.504(4) . ?
C5_2 C6_2 1.397(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.510(4) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
Fe1_3 C6_3 1.994(3) . ?
Fe1_3 C1_3 1.999(3) . ?
Fe1_3 C7_3 2.023(3) . ?
Fe1_3 C2_3 2.025(3) . ?
Fe1_3 C10_3 2.032(3) . ?
Fe1_3 C5_3 2.034(3) . ?
Fe1_3 C3_3 2.047(3) . ?
Fe1_3 C8_3 2.050(3) . ?
Fe1_3 C4_3 2.056(3) . ?
Fe1_3 C9_3 2.061(3) . ?
N1_3 B1_3 1.417(4) . ?
N1_3 C1_3 1.421(3) . ?
N1_3 H1_3 0.8800 . ?
C1_3 C2_3 1.422(4) . ?
C1_3 C5_3 1.425(4) . ?
B1_3 N2_3 1.421(4) . ?
B1_3 C1_4 1.582(4) . ?
N2_3 C6_3 1.421(4) . ?
N2_3 H2_3 0.8800 . ?
C2_3 C3_3 1.425(4) . ?
C2_3 H2A_3 0.9500 . ?
C3_3 C4_3 1.420(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.433(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.420(4) . ?
C6_3 C10_3 1.426(4) . ?
C7_3 C8_3 1.424(4) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.421(4) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.424(4) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C1_4 C6_4 1.409(4) . ?
C1_4 C2_4 1.409(4) . ?
C2_4 C3_4 1.401(4) . ?
C2_4 C7_4 1.511(4) . ?
C3_4 C4_4 1.384(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.395(4) . ?
C4_4 C8_4 1.508(4) . ?
C5_4 C6_4 1.392(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.511(4) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 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
C1_1 Fe1_1 C6_1 97.07(12) . . ?
C1_1 Fe1_1 C5_1 41.49(11) . . ?
C6_1 Fe1_1 C5_1 115.47(12) . . ?
C1_1 Fe1_1 C10_1 114.18(12) . . ?
C6_1 Fe1_1 C10_1 41.28(12) . . ?
C5_1 Fe1_1 C10_1 102.68(12) . . ?
C1_1 Fe1_1 C7_1 116.75(12) . . ?
C6_1 Fe1_1 C7_1 41.63(11) . . ?
C5_1 Fe1_1 C7_1 153.07(12) . . ?
C10_1 Fe1_1 C7_1 69.20(12) . . ?
C1_1 Fe1_1 C2_1 41.55(11) . . ?
C6_1 Fe1_1 C2_1 115.60(12) . . ?
C5_1 Fe1_1 C2_1 69.24(12) . . ?
C10_1 Fe1_1 C2_1 151.21(12) . . ?
C7_1 Fe1_1 C2_1 105.01(12) . . ?
C1_1 Fe1_1 C9_1 153.36(12) . . ?
C6_1 Fe1_1 C9_1 69.40(12) . . ?
C5_1 Fe1_1 C9_1 122.60(13) . . ?
C10_1 Fe1_1 C9_1 40.93(12) . . ?
C7_1 Fe1_1 C9_1 68.75(13) . . ?
C2_1 Fe1_1 C9_1 165.05(12) . . ?
C1_1 Fe1_1 C8_1 156.53(12) . . ?
C6_1 Fe1_1 C8_1 69.32(12) . . ?
C5_1 Fe1_1 C8_1 161.68(12) . . ?
C10_1 Fe1_1 C8_1 68.64(12) . . ?
C7_1 Fe1_1 C8_1 40.70(12) . . ?
C2_1 Fe1_1 C8_1 126.13(12) . . ?
C9_1 Fe1_1 C8_1 40.55(12) . . ?
C1_1 Fe1_1 C4_1 69.28(12) . . ?
C6_1 Fe1_1 C4_1 155.08(12) . . ?
C5_1 Fe1_1 C4_1 40.85(12) . . ?
C10_1 Fe1_1 C4_1 124.15(12) . . ?
C7_1 Fe1_1 C4_1 163.24(12) . . ?
C2_1 Fe1_1 C4_1 68.42(12) . . ?
C9_1 Fe1_1 C4_1 113.52(13) . . ?
C8_1 Fe1_1 C4_1 130.08(12) . . ?
C1_1 Fe1_1 C3_1 69.19(12) . . ?
C6_1 Fe1_1 C3_1 155.06(12) . . ?
C5_1 Fe1_1 C3_1 68.44(12) . . ?
C10_1 Fe1_1 C3_1 163.28(12) . . ?
C7_1 Fe1_1 C3_1 125.12(12) . . ?
C2_1 Fe1_1 C3_1 40.67(12) . . ?
C9_1 Fe1_1 C3_1 131.18(12) . . ?
C8_1 Fe1_1 C3_1 115.33(13) . . ?
C4_1 Fe1_1 C3_1 40.13(12) . . ?
B1_1 N1_1 C1_1 127.4(2) . . ?
B1_1 N1_1 H1_1 116.3 . . ?
C1_1 N1_1 H1_1 116.3 . . ?
C5_1 C1_1 N1_1 126.9(3) . . ?
C5_1 C1_1 C2_1 107.8(2) . . ?
N1_1 C1_1 C2_1 125.2(3) . . ?
C5_1 C1_1 Fe1_1 70.38(16) . . ?
N1_1 C1_1 Fe1_1 121.37(19) . . ?
C2_1 C1_1 Fe1_1 70.74(16) . . ?
N1_1 B1_1 N2_1 124.6(3) . . ?
N1_1 B1_1 C1_2 115.2(3) . . ?
N2_1 B1_1 C1_2 120.2(3) . . ?
B1_1 N2_1 C6_1 126.7(2) . . ?
B1_1 N2_1 H2_1 116.7 . . ?
C6_1 N2_1 H2_1 116.7 . . ?
C3_1 C2_1 C1_1 107.6(3) . . ?
C3_1 C2_1 Fe1_1 70.65(17) . . ?
C1_1 C2_1 Fe1_1 67.70(16) . . ?
C3_1 C2_1 H2A_1 126.2 . . ?
C1_1 C2_1 H2A_1 126.2 . . ?
Fe1_1 C2_1 H2A_1 127.0 . . ?
C4_1 C3_1 C2_1 108.4(3) . . ?
C4_1 C3_1 Fe1_1 69.74(17) . . ?
C2_1 C3_1 Fe1_1 68.68(17) . . ?
C4_1 C3_1 H3_1 125.8 . . ?
C2_1 C3_1 H3_1 125.8 . . ?
Fe1_1 C3_1 H3_1 127.3 . . ?
C3_1 C4_1 C5_1 108.2(3) . . ?
C3_1 C4_1 Fe1_1 70.14(17) . . ?
C5_1 C4_1 Fe1_1 68.39(16) . . ?
C3_1 C4_1 H4_1 125.9 . . ?
C5_1 C4_1 H4_1 125.9 . . ?
Fe1_1 C4_1 H4_1 127.1 . . ?
C1_1 C5_1 C4_1 107.9(2) . . ?
C1_1 C5_1 Fe1_1 68.13(16) . . ?
C4_1 C5_1 Fe1_1 70.76(17) . . ?
C1_1 C5_1 H5_1 126.0 . . ?
C4_1 C5_1 H5_1 126.0 . . ?
Fe1_1 C5_1 H5_1 126.6 . . ?
C10_1 C6_1 N2_1 127.6(2) . . ?
C10_1 C6_1 C7_1 107.8(2) . . ?
N2_1 C6_1 C7_1 124.5(3) . . ?
C10_1 C6_1 Fe1_1 70.33(16) . . ?
N2_1 C6_1 Fe1_1 121.91(19) . . ?
C7_1 C6_1 Fe1_1 70.40(16) . . ?
C8_1 C7_1 C6_1 107.7(3) . . ?
C8_1 C7_1 Fe1_1 70.33(17) . . ?
C6_1 C7_1 Fe1_1 67.97(16) . . ?
C8_1 C7_1 H7_1 126.1 . . ?
C6_1 C7_1 H7_1 126.1 . . ?
Fe1_1 C7_1 H7_1 127.1 . . ?
C9_1 C8_1 C7_1 108.3(3) . . ?
C9_1 C8_1 Fe1_1 69.48(17) . . ?
C7_1 C8_1 Fe1_1 68.97(17) . . ?
C9_1 C8_1 H8_1 125.8 . . ?
C7_1 C8_1 H8_1 125.8 . . ?
Fe1_1 C8_1 H8_1 127.3 . . ?
C8_1 C9_1 C10_1 107.9(3) . . ?
C8_1 C9_1 Fe1_1 69.97(17) . . ?
C10_1 C9_1 Fe1_1 68.84(17) . . ?
C8_1 C9_1 H9_1 126.0 . . ?
C10_1 C9_1 H9_1 126.0 . . ?
Fe1_1 C9_1 H9_1 126.7 . . ?
C6_1 C10_1 C9_1 108.2(3) . . ?
C6_1 C10_1 Fe1_1 68.39(16) . . ?
C9_1 C10_1 Fe1_1 70.23(17) . . ?
C6_1 C10_1 H10_1 125.9 . . ?
C9_1 C10_1 H10_1 125.9 . . ?
Fe1_1 C10_1 H10_1 127.0 . . ?
C2_2 C1_2 C6_2 118.4(2) . . ?
C2_2 C1_2 B1_1 123.7(2) . . ?
C6_2 C1_2 B1_1 117.7(2) . . ?
C3_2 C2_2 C1_2 120.2(3) . . ?
C3_2 C2_2 C7_2 119.3(2) . . ?
C1_2 C2_2 C7_2 120.5(2) . . ?
C4_2 C3_2 C2_2 121.8(3) . . ?
C4_2 C3_2 H3_2 119.1 . . ?
C2_2 C3_2 H3_2 119.1 . . ?
C3_2 C4_2 C5_2 117.9(3) . . ?
C3_2 C4_2 C8_2 120.8(3) . . ?
C5_2 C4_2 C8_2 121.2(3) . . ?
C4_2 C5_2 C6_2 121.6(3) . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C5_2 C6_2 C1_2 120.0(3) . . ?
C5_2 C6_2 C9_2 119.6(3) . . ?
C1_2 C6_2 C9_2 120.3(2) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_3 Fe1_3 C1_3 96.90(12) . . ?
C6_3 Fe1_3 C7_3 41.39(11) . . ?
C1_3 Fe1_3 C7_3 114.12(12) . . ?
C6_3 Fe1_3 C2_3 114.62(12) . . ?
C1_3 Fe1_3 C2_3 41.37(11) . . ?
C7_3 Fe1_3 C2_3 101.96(12) . . ?
C6_3 Fe1_3 C10_3 41.47(11) . . ?
C1_3 Fe1_3 C10_3 116.57(12) . . ?
C7_3 Fe1_3 C10_3 69.14(12) . . ?
C2_3 Fe1_3 C10_3 152.22(12) . . ?
C6_3 Fe1_3 C5_3 116.00(12) . . ?
C1_3 Fe1_3 C5_3 41.38(11) . . ?
C7_3 Fe1_3 C5_3 151.43(12) . . ?
C2_3 Fe1_3 C5_3 69.08(12) . . ?
C10_3 Fe1_3 C5_3 105.65(12) . . ?
C6_3 Fe1_3 C3_3 154.01(12) . . ?
C1_3 Fe1_3 C3_3 69.52(12) . . ?
C7_3 Fe1_3 C3_3 122.82(13) . . ?
C2_3 Fe1_3 C3_3 40.96(11) . . ?
C10_3 Fe1_3 C3_3 164.51(12) . . ?
C5_3 Fe1_3 C3_3 68.83(12) . . ?
C6_3 Fe1_3 C8_3 69.40(12) . . ?
C1_3 Fe1_3 C8_3 153.37(12) . . ?
C7_3 Fe1_3 C8_3 40.91(11) . . ?
C2_3 Fe1_3 C8_3 122.48(12) . . ?
C10_3 Fe1_3 C8_3 68.65(12) . . ?
C5_3 Fe1_3 C8_3 165.24(12) . . ?
C3_3 Fe1_3 C8_3 112.88(13) . . ?
C6_3 Fe1_3 C4_3 155.92(12) . . ?
C1_3 Fe1_3 C4_3 69.47(12) . . ?
C7_3 Fe1_3 C4_3 162.25(12) . . ?
C2_3 Fe1_3 C4_3 68.69(12) . . ?
C10_3 Fe1_3 C4_3 126.09(12) . . ?
C5_3 Fe1_3 C4_3 41.01(11) . . ?
C3_3 Fe1_3 C4_3 40.50(12) . . ?
C8_3 Fe1_3 C4_3 130.72(12) . . ?
C6_3 Fe1_3 C9_3 69.24(12) . . ?
C1_3 Fe1_3 C9_3 156.37(12) . . ?
C7_3 Fe1_3 C9_3 68.58(12) . . ?
C2_3 Fe1_3 C9_3 161.77(12) . . ?
C10_3 Fe1_3 C9_3 40.71(11) . . ?
C5_3 Fe1_3 C9_3 126.62(12) . . ?
C3_3 Fe1_3 C9_3 130.40(12) . . ?
C8_3 Fe1_3 C9_3 40.44(12) . . ?
C4_3 Fe1_3 C9_3 115.68(12) . . ?
B1_3 N1_3 C1_3 128.1(2) . . ?
B1_3 N1_3 H1_3 116.0 . . ?
C1_3 N1_3 H1_3 116.0 . . ?
N1_3 C1_3 C2_3 126.8(2) . . ?
N1_3 C1_3 C5_3 125.2(3) . . ?
C2_3 C1_3 C5_3 107.9(2) . . ?
N1_3 C1_3 Fe1_3 121.68(19) . . ?
C2_3 C1_3 Fe1_3 70.28(16) . . ?
C5_3 C1_3 Fe1_3 70.61(16) . . ?
N1_3 B1_3 N2_3 123.3(3) . . ?
N1_3 B1_3 C1_4 120.9(3) . . ?
N2_3 B1_3 C1_4 115.7(3) . . ?
C6_3 N2_3 B1_3 128.4(2) . . ?
C6_3 N2_3 H2_3 115.8 . . ?
B1_3 N2_3 H2_3 115.8 . . ?
C1_3 C2_3 C3_3 108.3(3) . . ?
C1_3 C2_3 Fe1_3 68.35(16) . . ?
C3_3 C2_3 Fe1_3 70.34(17) . . ?
C1_3 C2_3 H2A_3 125.9 . . ?
C3_3 C2_3 H2A_3 125.9 . . ?
Fe1_3 C2_3 H2A_3 127.0 . . ?
C4_3 C3_3 C2_3 108.0(3) . . ?
C4_3 C3_3 Fe1_3 70.08(17) . . ?
C2_3 C3_3 Fe1_3 68.70(17) . . ?
C4_3 C3_3 H3_3 126.0 . . ?
C2_3 C3_3 H3_3 126.0 . . ?
Fe1_3 C3_3 H3_3 126.8 . . ?
C3_3 C4_3 C5_3 107.9(3) . . ?
C3_3 C4_3 Fe1_3 69.41(17) . . ?
C5_3 C4_3 Fe1_3 68.69(16) . . ?
C3_3 C4_3 H4_3 126.1 . . ?
C5_3 C4_3 H4_3 126.1 . . ?
Fe1_3 C4_3 H4_3 127.4 . . ?
C1_3 C5_3 C4_3 107.9(3) . . ?
C1_3 C5_3 Fe1_3 68.01(16) . . ?
C4_3 C5_3 Fe1_3 70.30(17) . . ?
C1_3 C5_3 H5_3 126.0 . . ?
C4_3 C5_3 H5_3 126.0 . . ?
Fe1_3 C5_3 H5_3 127.2 . . ?
C7_3 C6_3 N2_3 126.0(2) . . ?
C7_3 C6_3 C10_3 107.9(2) . . ?
N2_3 C6_3 C10_3 126.0(3) . . ?
C7_3 C6_3 Fe1_3 70.40(16) . . ?
N2_3 C6_3 Fe1_3 121.49(19) . . ?
C10_3 C6_3 Fe1_3 70.69(16) . . ?
C6_3 C7_3 C8_3 108.2(3) . . ?
C6_3 C7_3 Fe1_3 68.21(16) . . ?
C8_3 C7_3 Fe1_3 70.57(16) . . ?
C6_3 C7_3 H7_3 125.9 . . ?
C8_3 C7_3 H7_3 125.9 . . ?
Fe1_3 C7_3 H7_3 126.8 . . ?
C9_3 C8_3 C7_3 108.0(3) . . ?
C9_3 C8_3 Fe1_3 70.18(17) . . ?
C7_3 C8_3 Fe1_3 68.51(16) . . ?
C9_3 C8_3 H8_3 126.0 . . ?
C7_3 C8_3 H8_3 126.0 . . ?
Fe1_3 C8_3 H8_3 126.9 . . ?
C8_3 C9_3 C10_3 108.0(3) . . ?
C8_3 C9_3 Fe1_3 69.38(16) . . ?
C10_3 C9_3 Fe1_3 68.56(16) . . ?
C8_3 C9_3 H9_3 126.0 . . ?
C10_3 C9_3 H9_3 126.0 . . ?
Fe1_3 C9_3 H9_3 127.6 . . ?
C9_3 C10_3 C6_3 107.9(3) . . ?
C9_3 C10_3 Fe1_3 70.73(17) . . ?
C6_3 C10_3 Fe1_3 67.84(16) . . ?
C9_3 C10_3 H10_3 126.0 . . ?
C6_3 C10_3 H10_3 126.0 . . ?
Fe1_3 C10_3 H10_3 127.0 . . ?
C6_4 C1_4 C2_4 118.2(2) . . ?
C6_4 C1_4 B1_3 119.1(2) . . ?
C2_4 C1_4 B1_3 122.4(2) . . ?
C3_4 C2_4 C1_4 120.1(3) . . ?
C3_4 C2_4 C7_4 119.0(3) . . ?
C1_4 C2_4 C7_4 120.8(2) . . ?
C4_4 C3_4 C2_4 121.6(3) . . ?
C4_4 C3_4 H3_4 119.2 . . ?
C2_4 C3_4 H3_4 119.2 . . ?
C3_4 C4_4 C5_4 118.2(3) . . ?
C3_4 C4_4 C8_4 120.7(3) . . ?
C5_4 C4_4 C8_4 121.1(3) . . ?
C6_4 C5_4 C4_4 121.6(3) . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 120.3(3) . . ?
C5_4 C6_4 C9_4 119.4(3) . . ?
C1_4 C6_4 C9_4 120.3(2) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1_1 N1_1 C1_1 C5_1 -94.9(4) . . . . ?
B1_1 N1_1 C1_1 C2_1 80.6(4) . . . . ?
B1_1 N1_1 C1_1 Fe1_1 -6.9(4) . . . . ?
C1_1 N1_1 B1_1 N2_1 13.2(5) . . . . ?
C1_1 N1_1 B1_1 C1_2 -165.0(3) . . . . ?
N1_1 B1_1 N2_1 C6_1 -9.6(5) . . . . ?
C1_2 B1_1 N2_1 C6_1 168.5(3) . . . . ?
C5_1 C1_1 C2_1 C3_1 1.3(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 -174.9(3) . . . . ?
Fe1_1 C1_1 C2_1 C3_1 -59.6(2) . . . . ?
C5_1 C1_1 C2_1 Fe1_1 60.92(19) . . . . ?
N1_1 C1_1 C2_1 Fe1_1 -115.4(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.8(3) . . . . ?
Fe1_1 C2_1 C3_1 C4_1 -58.6(2) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 57.74(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0(3) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 -57.9(2) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 57.9(2) . . . . ?
N1_1 C1_1 C5_1 C4_1 174.9(3) . . . . ?
C2_1 C1_1 C5_1 C4_1 -1.3(3) . . . . ?
Fe1_1 C1_1 C5_1 C4_1 59.8(2) . . . . ?
N1_1 C1_1 C5_1 Fe1_1 115.1(3) . . . . ?
C2_1 C1_1 C5_1 Fe1_1 -61.15(19) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.8(3) . . . . ?
Fe1_1 C4_1 C5_1 C1_1 -58.17(19) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 59.0(2) . . . . ?
B1_1 N2_1 C6_1 C10_1 89.4(4) . . . . ?
B1_1 N2_1 C6_1 C7_1 -86.4(4) . . . . ?
B1_1 N2_1 C6_1 Fe1_1 0.6(4) . . . . ?
C10_1 C6_1 C7_1 C8_1 -1.4(3) . . . . ?
N2_1 C6_1 C7_1 C8_1 175.2(3) . . . . ?
Fe1_1 C6_1 C7_1 C8_1 59.3(2) . . . . ?
C10_1 C6_1 C7_1 Fe1_1 -60.7(2) . . . . ?
N2_1 C6_1 C7_1 Fe1_1 115.9(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.6(3) . . . . ?
Fe1_1 C7_1 C8_1 C9_1 58.5(2) . . . . ?
C6_1 C7_1 C8_1 Fe1_1 -57.84(19) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.4(3) . . . . ?
Fe1_1 C8_1 C9_1 C10_1 58.5(2) . . . . ?
C7_1 C8_1 C9_1 Fe1_1 -58.1(2) . . . . ?
N2_1 C6_1 C10_1 C9_1 -174.8(3) . . . . ?
C7_1 C6_1 C10_1 C9_1 1.6(3) . . . . ?
Fe1_1 C6_1 C10_1 C9_1 -59.1(2) . . . . ?
N2_1 C6_1 C10_1 Fe1_1 -115.7(3) . . . . ?
C7_1 C6_1 C10_1 Fe1_1 60.7(2) . . . . ?
C8_1 C9_1 C10_1 C6_1 -1.3(3) . . . . ?
Fe1_1 C9_1 C10_1 C6_1 58.0(2) . . . . ?
C8_1 C9_1 C10_1 Fe1_1 -59.2(2) . . . . ?
N1_1 B1_1 C1_2 C2_2 -99.5(3) . . . . ?
N2_1 B1_1 C1_2 C2_2 82.2(4) . . . . ?
N1_1 B1_1 C1_2 C6_2 74.6(3) . . . . ?
N2_1 B1_1 C1_2 C6_2 -103.7(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -3.2(4) . . . . ?
B1_1 C1_2 C2_2 C3_2 170.8(3) . . . . ?
C6_2 C1_2 C2_2 C7_2 177.1(3) . . . . ?
B1_1 C1_2 C2_2 C7_2 -8.8(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.1(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 -178.3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.8(4) . . . . ?
C2_2 C3_2 C4_2 C8_2 -177.9(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -2.4(4) . . . . ?
C8_2 C4_2 C5_2 C6_2 176.3(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.2(4) . . . . ?
C4_2 C5_2 C6_2 C9_2 -178.5(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.6(4) . . . . ?
B1_1 C1_2 C6_2 C5_2 -172.8(3) . . . . ?
C2_2 C1_2 C6_2 C9_2 -178.6(3) . . . . ?
B1_1 C1_2 C6_2 C9_2 7.0(4) . . . . ?
B1_3 N1_3 C1_3 C2_3 -88.4(4) . . . . ?
B1_3 N1_3 C1_3 C5_3 87.3(4) . . . . ?
B1_3 N1_3 C1_3 Fe1_3 -0.3(4) . . . . ?
C1_3 N1_3 B1_3 N2_3 3.4(5) . . . . ?
C1_3 N1_3 B1_3 C1_4 -175.5(2) . . . . ?
N1_3 B1_3 N2_3 C6_3 -3.5(5) . . . . ?
C1_4 B1_3 N2_3 C6_3 175.5(3) . . . . ?
N1_3 C1_3 C2_3 C3_3 174.5(3) . . . . ?
C5_3 C1_3 C2_3 C3_3 -1.8(3) . . . . ?
Fe1_3 C1_3 C2_3 C3_3 59.2(2) . . . . ?
N1_3 C1_3 C2_3 Fe1_3 115.4(3) . . . . ?
C5_3 C1_3 C2_3 Fe1_3 -60.92(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.3(3) . . . . ?
Fe1_3 C2_3 C3_3 C4_3 59.2(2) . . . . ?
C1_3 C2_3 C3_3 Fe1_3 -57.9(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.3(3) . . . . ?
Fe1_3 C3_3 C4_3 C5_3 58.1(2) . . . . ?
C2_3 C3_3 C4_3 Fe1_3 -58.4(2) . . . . ?
N1_3 C1_3 C5_3 C4_3 -174.8(3) . . . . ?
C2_3 C1_3 C5_3 C4_3 1.5(3) . . . . ?
Fe1_3 C1_3 C5_3 C4_3 -59.2(2) . . . . ?
N1_3 C1_3 C5_3 Fe1_3 -115.7(3) . . . . ?
C2_3 C1_3 C5_3 Fe1_3 60.71(19) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.8(3) . . . . ?
Fe1_3 C4_3 C5_3 C1_3 57.75(19) . . . . ?
C3_3 C4_3 C5_3 Fe1_3 -58.5(2) . . . . ?
B1_3 N2_3 C6_3 C7_3 88.0(4) . . . . ?
B1_3 N2_3 C6_3 C10_3 -87.6(4) . . . . ?
B1_3 N2_3 C6_3 Fe1_3 0.4(4) . . . . ?
N2_3 C6_3 C7_3 C8_3 -174.7(3) . . . . ?
C10_3 C6_3 C7_3 C8_3 1.6(3) . . . . ?
Fe1_3 C6_3 C7_3 C8_3 -59.5(2) . . . . ?
N2_3 C6_3 C7_3 Fe1_3 -115.2(3) . . . . ?
C10_3 C6_3 C7_3 Fe1_3 61.06(19) . . . . ?
C6_3 C7_3 C8_3 C9_3 -1.3(3) . . . . ?
Fe1_3 C7_3 C8_3 C9_3 -59.3(2) . . . . ?
C6_3 C7_3 C8_3 Fe1_3 58.01(19) . . . . ?
C7_3 C8_3 C9_3 C10_3 0.5(3) . . . . ?
Fe1_3 C8_3 C9_3 C10_3 -57.8(2) . . . . ?
C7_3 C8_3 C9_3 Fe1_3 58.3(2) . . . . ?
C8_3 C9_3 C10_3 C6_3 0.5(3) . . . . ?
Fe1_3 C9_3 C10_3 C6_3 -57.78(19) . . . . ?
C8_3 C9_3 C10_3 Fe1_3 58.3(2) . . . . ?
C7_3 C6_3 C10_3 C9_3 -1.3(3) . . . . ?
N2_3 C6_3 C10_3 C9_3 175.0(3) . . . . ?
Fe1_3 C6_3 C10_3 C9_3 59.6(2) . . . . ?
C7_3 C6_3 C10_3 Fe1_3 -60.87(19) . . . . ?
N2_3 C6_3 C10_3 Fe1_3 115.4(3) . . . . ?
N1_3 B1_3 C1_4 C6_4 105.9(3) . . . . ?
N2_3 B1_3 C1_4 C6_4 -73.0(3) . . . . ?
N1_3 B1_3 C1_4 C2_4 -80.5(4) . . . . ?
N2_3 B1_3 C1_4 C2_4 100.6(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 2.2(4) . . . . ?
B1_3 C1_4 C2_4 C3_4 -171.4(3) . . . . ?
C6_4 C1_4 C2_4 C7_4 -177.5(3) . . . . ?
B1_3 C1_4 C2_4 C7_4 8.8(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.4(4) . . . . ?
C7_4 C2_4 C3_4 C4_4 179.3(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.9(4) . . . . ?
C2_4 C3_4 C4_4 C8_4 178.4(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 2.4(4) . . . . ?
C8_4 C4_4 C5_4 C6_4 -177.9(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.6(4) . . . . ?
C4_4 C5_4 C6_4 C9_4 -179.7(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.7(4) . . . . ?
B1_3 C1_4 C6_4 C5_4 172.1(3) . . . . ?
C2_4 C1_4 C6_4 C9_4 177.4(3) . . . . ?
B1_3 C1_4 C6_4 C9_4 -8.8(4) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2374125'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H66 B2 Fe2 N4'
_chemical_formula_sum            'C50 H66 B2 Fe2 N4'
_chemical_formula_weight         856.38

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'
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'

_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                   8.9103(19)
_cell_length_b                   11.730(3)
_cell_length_c                   12.368(4)
_cell_angle_alpha                65.001(13)
_cell_angle_beta                 71.807(16)
_cell_angle_gamma                78.23(3)
_cell_volume                     1109.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7970
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    0.693
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            23488
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4571
_reflns_number_gt                3961
_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       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
The cyrstal has a disorder at the isoproypl group of Tip (RESI 2). 
The interatomic distances were restrained with SADI (0.02 for 1,2 distances and 0.03 for 1,3 distances).
The interatomic distance C10a/C10b (RESI 2) was restrained with SADI (0.005)
The ADPs were restrained with SIMU.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.3657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4571
_refine_ls_number_parameters     294
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.125
_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
Fe1_1 Fe 0.47045(4) 0.22667(3) 1.03059(3) 0.01524(11) Uani 1 1 d . . . . .
N1_1 N 0.5997(2) 0.42087(18) 0.75766(17) 0.0174(4) Uani 1 1 d . . . . .
H1_1 H 0.657(3) 0.401(2) 0.702(3) 0.021 Uiso 1 1 d . U . . .
B1_1 B 0.6153(3) 0.5416(2) 0.7510(2) 0.0164(5) Uani 1 1 d . . . . .
C1_1 C 0.4919(3) 0.3318(2) 0.84386(19) 0.0163(4) Uani 1 1 d . . . . .
N2_1 N 0.5297(2) 0.57706(18) 0.85184(17) 0.0174(4) Uani 1 1 d . . . . .
H2_1 H 0.469(3) 0.525(3) 0.914(3) 0.021 Uiso 1 1 d . U . . .
C2_1 C 0.5154(3) 0.2001(2) 0.8699(2) 0.0185(5) Uani 1 1 d . . . . .
H2A_1 H 0.608520 0.157196 0.836662 0.022 Uiso 1 1 calc R U . . .
C3_1 C 0.3752(3) 0.1437(2) 0.9545(2) 0.0208(5) Uani 1 1 d . . . . .
H3_1 H 0.357980 0.056886 0.986453 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.2662(3) 0.2391(2) 0.9827(2) 0.0219(5) Uani 1 1 d . . . . .
H4_1 H 0.163293 0.227503 1.037308 0.026 Uiso 1 1 calc R U . . .
C5_1 C 0.3371(3) 0.3556(2) 0.9151(2) 0.0182(5) Uani 1 1 d . . . . .
H5_1 H 0.289958 0.435306 0.916926 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.4922(3) 0.6987(2) 0.85397(19) 0.0173(5) Uani 1 1 d . . . . .
C7_1 C 0.5833(3) 0.8052(2) 0.7849(2) 0.0214(5) Uani 1 1 d . . . . .
H7_1 H 0.687140 0.806405 0.732138 0.026 Uiso 1 1 calc R U . . .
C8_1 C 0.4899(3) 0.9097(2) 0.8094(2) 0.0257(6) Uani 1 1 d . . . . .
H8_1 H 0.520026 0.993552 0.774281 0.031 Uiso 1 1 calc R U . . .
C9_1 C 0.3452(3) 0.8679(2) 0.8946(2) 0.0266(6) Uani 1 1 d . . . . .
H9_1 H 0.261469 0.918501 0.926930 0.032 Uiso 1 1 calc R U . . .
C10_1 C 0.3463(3) 0.7370(2) 0.9239(2) 0.0215(5) Uani 1 1 d . . . . .
H10_1 H 0.264272 0.684299 0.980032 0.026 Uiso 1 1 calc R U . . .
C1_2 C 0.7256(3) 0.6345(2) 0.6320(2) 0.0185(5) Uani 1 1 d . U . . .
C2_2 C 0.8876(3) 0.6318(3) 0.6205(2) 0.0265(5) Uani 1 1 d . U . . .
C3_2 C 0.9783(4) 0.7210(3) 0.5177(2) 0.0382(6) Uani 1 1 d D U . . .
H3_2 H 1.088089 0.718575 0.510549 0.046 Uiso 1 1 calc R U . . .
C4_2 C 0.9127(4) 0.8131(3) 0.4257(2) 0.0389(7) Uani 1 1 d D U . . .
C5_2 C 0.7532(3) 0.8140(3) 0.4372(2) 0.0312(6) Uani 1 1 d D U . . .
H5_2 H 0.706806 0.876372 0.374589 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.6585(3) 0.7261(2) 0.5379(2) 0.0212(5) Uani 1 1 d . U . . .
C7_2 C 0.9639(3) 0.5337(3) 0.7207(2) 0.0344(6) Uani 1 1 d . U . . .
H7_2 H 0.887191 0.468033 0.774413 0.041 Uiso 1 1 calc R U . . .
C8_2 C 0.9892(4) 0.5927(4) 0.8022(3) 0.0614(11) Uani 1 1 d . U . . .
H8A_2 H 1.067693 0.655125 0.753297 0.092 Uiso 1 1 calc R U . . .
H8B_2 H 1.027578 0.526669 0.871157 0.092 Uiso 1 1 calc R U . . .
H8C_2 H 0.888698 0.634252 0.834248 0.092 Uiso 1 1 calc R U . . .
C9_2 C 1.1176(4) 0.4665(3) 0.6709(3) 0.0415(7) Uani 1 1 d . U . . .
H9A_2 H 1.099334 0.431051 0.617593 0.062 Uiso 1 1 calc R U . . .
H9B_2 H 1.153759 0.398373 0.739858 0.062 Uiso 1 1 calc R U . . .
H9C_2 H 1.198666 0.526859 0.623195 0.062 Uiso 1 1 calc R U . . .
C10A_2 C 1.0166(7) 0.9047(8) 0.3108(6) 0.062(2) Uani 0.431(10) 1 d D U P A 1
H10A_2 H 0.928367 0.973016 0.296900 0.074 Uiso 0.431(10) 1 calc R U P A 1
C11A_2 C 1.1099(9) 0.9775(6) 0.3225(5) 0.028(2) Uani 0.431(10) 1 d D U P A 1
H11A_2 H 1.203832 0.925444 0.347236 0.041 Uiso 0.431(10) 1 calc R U P A 1
H11B_2 H 1.049093 1.011134 0.385194 0.041 Uiso 0.431(10) 1 calc R U P A 1
H11C_2 H 1.143070 1.047551 0.243214 0.041 Uiso 0.431(10) 1 calc R U P A 1
C10B_2 C 1.0157(6) 0.9071(6) 0.3125(5) 0.0612(18) Uani 0.569(10) 1 d D U P A 2
H10B_2 H 1.123922 0.875822 0.326494 0.073 Uiso 0.569(10) 1 calc R U P A 2
C11B_2 C 1.0006(8) 1.0264(5) 0.3086(5) 0.040(2) Uani 0.569(10) 1 d D U P A 2
H11D_2 H 1.082917 1.075116 0.239572 0.061 Uiso 0.569(10) 1 calc R U P A 2
H11E_2 H 1.012214 1.023294 0.386043 0.061 Uiso 0.569(10) 1 calc R U P A 2
H11F_2 H 0.895877 1.066839 0.297290 0.061 Uiso 0.569(10) 1 calc R U P A 2
C12_2 C 1.0304(3) 0.8867(3) 0.1973(2) 0.0355(6) Uani 1 1 d D U . . .
H12A_2 H 1.089963 0.953091 0.126230 0.053 Uiso 1 1 calc R U . A 1
H12B_2 H 0.924253 0.890841 0.187295 0.053 Uiso 1 1 calc R U . A 1
H12C_2 H 1.086047 0.803989 0.202737 0.053 Uiso 1 1 calc R U . A 1
C13_2 C 0.4856(3) 0.7279(2) 0.5433(2) 0.0240(5) Uani 1 1 d . U . . .
H13_2 H 0.437890 0.659205 0.622350 0.029 Uiso 1 1 calc R U . . .
C14_2 C 0.3904(4) 0.8524(3) 0.5424(3) 0.0380(7) Uani 1 1 d . U . . .
H14A_2 H 0.395034 0.867225 0.613492 0.057 Uiso 1 1 calc R U . . .
H14B_2 H 0.279789 0.848038 0.546949 0.057 Uiso 1 1 calc R U . . .
H14C_2 H 0.435345 0.921732 0.466091 0.057 Uiso 1 1 calc R U . . .
C15_2 C 0.4743(3) 0.6981(3) 0.4374(2) 0.0298(6) Uani 1 1 d . U . . .
H15A_2 H 0.522564 0.763104 0.358506 0.045 Uiso 1 1 calc R U . . .
H15B_2 H 0.362667 0.696656 0.442508 0.045 Uiso 1 1 calc R U . . .
H15C_2 H 0.530453 0.615543 0.443065 0.045 Uiso 1 1 calc R 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
Fe1_1 C9_1 2.030(3) 2_667 ?
Fe1_1 C8_1 2.032(2) 2_667 ?
Fe1_1 C3_1 2.040(2) . ?
Fe1_1 C4_1 2.044(2) . ?
Fe1_1 C2_1 2.045(2) . ?
Fe1_1 C10_1 2.056(2) 2_667 ?
Fe1_1 C5_1 2.059(2) . ?
Fe1_1 C7_1 2.061(2) 2_667 ?
Fe1_1 C1_1 2.075(2) . ?
Fe1_1 C6_1 2.095(2) 2_667 ?
N1_1 C1_1 1.407(3) . ?
N1_1 B1_1 1.417(3) . ?
N1_1 H1_1 0.81(3) . ?
B1_1 N2_1 1.423(3) . ?
B1_1 C1_2 1.580(3) . ?
C1_1 C2_1 1.422(3) . ?
C1_1 C5_1 1.432(3) . ?
N2_1 C6_1 1.407(3) . ?
N2_1 H2_1 0.86(3) . ?
C2_1 C3_1 1.425(3) . ?
C2_1 H2A_1 0.9500 . ?
C3_1 C4_1 1.411(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.422(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C10_1 1.424(3) . ?
C6_1 C7_1 1.425(3) . ?
C7_1 C8_1 1.424(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.409(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.420(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C1_2 C2_2 1.401(3) . ?
C1_2 C6_2 1.408(3) . ?
C2_2 C3_2 1.394(4) . ?
C2_2 C7_2 1.524(4) . ?
C3_2 C4_2 1.386(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.382(4) . ?
C4_2 C10B_2 1.525(4) . ?
C4_2 C10A_2 1.525(5) . ?
C5_2 C6_2 1.393(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C13_2 1.518(3) . ?
C7_2 C9_2 1.523(4) . ?
C7_2 C8_2 1.531(4) . ?
C7_2 H7_2 1.0000 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10A_2 C11A_2 1.383(9) . ?
C10A_2 C12_2 1.471(10) . ?
C10A_2 H10A_2 1.0000 . ?
C11A_2 H11A_2 0.9800 . ?
C11A_2 H11B_2 0.9800 . ?
C11A_2 H11C_2 0.9800 . ?
C10B_2 C11B_2 1.360(8) . ?
C10B_2 C12_2 1.505(8) . ?
C10B_2 H10B_2 1.0000 . ?
C11B_2 H11D_2 0.9800 . ?
C11B_2 H11E_2 0.9800 . ?
C11B_2 H11F_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C15_2 1.528(3) . ?
C13_2 C14_2 1.529(4) . ?
C13_2 H13_2 1.0000 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 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
C9_1 Fe1_1 C8_1 40.59(11) 2_667 2_667 ?
C9_1 Fe1_1 C3_1 118.66(10) 2_667 . ?
C8_1 Fe1_1 C3_1 106.89(10) 2_667 . ?
C9_1 Fe1_1 C4_1 154.13(10) 2_667 . ?
C8_1 Fe1_1 C4_1 120.57(11) 2_667 . ?
C3_1 Fe1_1 C4_1 40.43(10) . . ?
C9_1 Fe1_1 C2_1 105.70(10) 2_667 . ?
C8_1 Fe1_1 C2_1 124.17(10) 2_667 . ?
C3_1 Fe1_1 C2_1 40.82(9) . . ?
C4_1 Fe1_1 C2_1 68.36(10) . . ?
C9_1 Fe1_1 C10_1 40.66(10) 2_667 2_667 ?
C8_1 Fe1_1 C10_1 68.16(10) 2_667 2_667 ?
C3_1 Fe1_1 C10_1 153.67(10) . 2_667 ?
C4_1 Fe1_1 C10_1 164.42(10) . 2_667 ?
C2_1 Fe1_1 C10_1 119.06(10) . 2_667 ?
C9_1 Fe1_1 C5_1 162.61(10) 2_667 . ?
C8_1 Fe1_1 C5_1 156.25(10) 2_667 . ?
C3_1 Fe1_1 C5_1 68.08(9) . . ?
C4_1 Fe1_1 C5_1 40.56(9) . . ?
C2_1 Fe1_1 C5_1 68.16(9) . . ?
C10_1 Fe1_1 C5_1 126.76(10) 2_667 . ?
C9_1 Fe1_1 C7_1 68.42(10) 2_667 2_667 ?
C8_1 Fe1_1 C7_1 40.70(10) 2_667 2_667 ?
C3_1 Fe1_1 C7_1 125.99(10) . 2_667 ?
C4_1 Fe1_1 C7_1 109.20(10) . 2_667 ?
C2_1 Fe1_1 C7_1 162.28(9) . 2_667 ?
C10_1 Fe1_1 C7_1 68.11(10) 2_667 2_667 ?
C5_1 Fe1_1 C7_1 122.22(10) . 2_667 ?
C9_1 Fe1_1 C1_1 124.47(10) 2_667 . ?
C8_1 Fe1_1 C1_1 161.25(10) 2_667 . ?
C3_1 Fe1_1 C1_1 68.17(9) . . ?
C4_1 Fe1_1 C1_1 68.21(9) . . ?
C2_1 Fe1_1 C1_1 40.39(9) . . ?
C10_1 Fe1_1 C1_1 107.77(10) 2_667 . ?
C5_1 Fe1_1 C1_1 40.52(9) . . ?
C7_1 Fe1_1 C1_1 156.57(9) 2_667 . ?
C9_1 Fe1_1 C6_1 67.67(9) 2_667 2_667 ?
C8_1 Fe1_1 C6_1 67.53(9) 2_667 2_667 ?
C3_1 Fe1_1 C6_1 163.95(9) . 2_667 ?
C4_1 Fe1_1 C6_1 128.14(10) . 2_667 ?
C2_1 Fe1_1 C6_1 154.84(9) . 2_667 ?
C10_1 Fe1_1 C6_1 40.10(9) 2_667 2_667 ?
C5_1 Fe1_1 C6_1 110.55(9) . 2_667 ?
C7_1 Fe1_1 C6_1 40.09(9) 2_667 2_667 ?
C1_1 Fe1_1 C6_1 121.97(9) . 2_667 ?
C1_1 N1_1 B1_1 129.3(2) . . ?
C1_1 N1_1 H1_1 114.6(19) . . ?
B1_1 N1_1 H1_1 115.9(19) . . ?
N1_1 B1_1 N2_1 119.0(2) . . ?
N1_1 B1_1 C1_2 119.7(2) . . ?
N2_1 B1_1 C1_2 121.4(2) . . ?
N1_1 C1_1 C2_1 125.1(2) . . ?
N1_1 C1_1 C5_1 127.5(2) . . ?
C2_1 C1_1 C5_1 107.4(2) . . ?
N1_1 C1_1 Fe1_1 130.25(15) . . ?
C2_1 C1_1 Fe1_1 68.68(12) . . ?
C5_1 C1_1 Fe1_1 69.16(12) . . ?
C6_1 N2_1 B1_1 128.7(2) . . ?
C6_1 N2_1 H2_1 110.2(18) . . ?
B1_1 N2_1 H2_1 118.7(18) . . ?
C1_1 C2_1 C3_1 108.2(2) . . ?
C1_1 C2_1 Fe1_1 70.93(12) . . ?
C3_1 C2_1 Fe1_1 69.41(12) . . ?
C1_1 C2_1 H2A_1 125.9 . . ?
C3_1 C2_1 H2A_1 125.9 . . ?
Fe1_1 C2_1 H2A_1 125.3 . . ?
C4_1 C3_1 C2_1 108.2(2) . . ?
C4_1 C3_1 Fe1_1 69.91(13) . . ?
C2_1 C3_1 Fe1_1 69.76(13) . . ?
C4_1 C3_1 H3_1 125.9 . . ?
C2_1 C3_1 H3_1 125.9 . . ?
Fe1_1 C3_1 H3_1 126.0 . . ?
C3_1 C4_1 C5_1 108.2(2) . . ?
C3_1 C4_1 Fe1_1 69.66(14) . . ?
C5_1 C4_1 Fe1_1 70.31(13) . . ?
C3_1 C4_1 H4_1 125.9 . . ?
C5_1 C4_1 H4_1 125.9 . . ?
Fe1_1 C4_1 H4_1 125.7 . . ?
C4_1 C5_1 C1_1 108.0(2) . . ?
C4_1 C5_1 Fe1_1 69.13(13) . . ?
C1_1 C5_1 Fe1_1 70.32(13) . . ?
C4_1 C5_1 H5_1 126.0 . . ?
C1_1 C5_1 H5_1 126.0 . . ?
Fe1_1 C5_1 H5_1 126.1 . . ?
N2_1 C6_1 C10_1 123.8(2) . . ?
N2_1 C6_1 C7_1 128.0(2) . . ?
C10_1 C6_1 C7_1 108.1(2) . . ?
N2_1 C6_1 Fe1_1 131.09(15) . 2_667 ?
C10_1 C6_1 Fe1_1 68.48(13) . 2_667 ?
C7_1 C6_1 Fe1_1 68.68(13) . 2_667 ?
C8_1 C7_1 C6_1 107.3(2) . . ?
C8_1 C7_1 Fe1_1 68.55(13) . 2_667 ?
C6_1 C7_1 Fe1_1 71.24(12) . 2_667 ?
C8_1 C7_1 H7_1 126.3 . . ?
C6_1 C7_1 H7_1 126.3 . . ?
Fe1_1 C7_1 H7_1 125.4 2_667 . ?
C9_1 C8_1 C7_1 108.6(2) . . ?
C9_1 C8_1 Fe1_1 69.64(14) . 2_667 ?
C7_1 C8_1 Fe1_1 70.75(13) . 2_667 ?
C9_1 C8_1 H8_1 125.7 . . ?
C7_1 C8_1 H8_1 125.7 . . ?
Fe1_1 C8_1 H8_1 125.5 2_667 . ?
C8_1 C9_1 C10_1 108.2(2) . . ?
C8_1 C9_1 Fe1_1 69.77(14) . 2_667 ?
C10_1 C9_1 Fe1_1 70.66(14) . 2_667 ?
C8_1 C9_1 H9_1 125.9 . . ?
C10_1 C9_1 H9_1 125.9 . . ?
Fe1_1 C9_1 H9_1 125.2 2_667 . ?
C9_1 C10_1 C6_1 107.8(2) . . ?
C9_1 C10_1 Fe1_1 68.69(14) . 2_667 ?
C6_1 C10_1 Fe1_1 71.41(13) . 2_667 ?
C9_1 C10_1 H10_1 126.1 . . ?
C6_1 C10_1 H10_1 126.1 . . ?
Fe1_1 C10_1 H10_1 125.4 2_667 . ?
C2_2 C1_2 C6_2 119.1(2) . . ?
C2_2 C1_2 B1_1 121.5(2) . . ?
C6_2 C1_2 B1_1 119.4(2) . . ?
C3_2 C2_2 C1_2 119.5(2) . . ?
C3_2 C2_2 C7_2 120.1(2) . . ?
C1_2 C2_2 C7_2 120.3(2) . . ?
C4_2 C3_2 C2_2 121.9(3) . . ?
C4_2 C3_2 H3_2 119.1 . . ?
C2_2 C3_2 H3_2 119.1 . . ?
C5_2 C4_2 C3_2 118.2(2) . . ?
C5_2 C4_2 C10B_2 121.0(3) . . ?
C3_2 C4_2 C10B_2 120.7(3) . . ?
C5_2 C4_2 C10A_2 121.0(3) . . ?
C3_2 C4_2 C10A_2 120.7(3) . . ?
C4_2 C5_2 C6_2 121.8(3) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 119.5(2) . . ?
C5_2 C6_2 C13_2 119.7(2) . . ?
C1_2 C6_2 C13_2 120.8(2) . . ?
C9_2 C7_2 C2_2 113.6(2) . . ?
C9_2 C7_2 C8_2 110.8(2) . . ?
C2_2 C7_2 C8_2 110.6(3) . . ?
C9_2 C7_2 H7_2 107.2 . . ?
C2_2 C7_2 H7_2 107.2 . . ?
C8_2 C7_2 H7_2 107.2 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C11A_2 C10A_2 C12_2 125.3(4) . . ?
C11A_2 C10A_2 C4_2 119.9(6) . . ?
C12_2 C10A_2 C4_2 113.6(6) . . ?
C11A_2 C10A_2 H10A_2 93.7 . . ?
C12_2 C10A_2 H10A_2 93.7 . . ?
C4_2 C10A_2 H10A_2 93.7 . . ?
C10A_2 C11A_2 H11A_2 109.5 . . ?
C10A_2 C11A_2 H11B_2 109.5 . . ?
H11A_2 C11A_2 H11B_2 109.5 . . ?
C10A_2 C11A_2 H11C_2 109.5 . . ?
H11A_2 C11A_2 H11C_2 109.5 . . ?
H11B_2 C11A_2 H11C_2 109.5 . . ?
C11B_2 C10B_2 C12_2 119.9(4) . . ?
C11B_2 C10B_2 C4_2 116.2(5) . . ?
C12_2 C10B_2 C4_2 111.7(4) . . ?
C11B_2 C10B_2 H10B_2 101.8 . . ?
C12_2 C10B_2 H10B_2 101.8 . . ?
C4_2 C10B_2 H10B_2 101.8 . . ?
C10B_2 C11B_2 H11D_2 109.5 . . ?
C10B_2 C11B_2 H11E_2 109.5 . . ?
H11D_2 C11B_2 H11E_2 109.5 . . ?
C10B_2 C11B_2 H11F_2 109.5 . . ?
H11D_2 C11B_2 H11F_2 109.5 . . ?
H11E_2 C11B_2 H11F_2 109.5 . . ?
C10A_2 C12_2 H12A_2 109.5 . . ?
C10A_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10A_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C6_2 C13_2 C15_2 109.6(2) . . ?
C6_2 C13_2 C14_2 112.9(2) . . ?
C15_2 C13_2 C14_2 111.0(2) . . ?
C6_2 C13_2 H13_2 107.7 . . ?
C15_2 C13_2 H13_2 107.7 . . ?
C14_2 C13_2 H13_2 107.7 . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C13_2 C15_2 H15A_2 109.5 . . ?
C13_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C13_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 N1_1 B1_1 N2_1 10.2(4) . . . . ?
C1_1 N1_1 B1_1 C1_2 -169.2(2) . . . . ?
B1_1 N1_1 C1_1 C2_1 -157.6(2) . . . . ?
B1_1 N1_1 C1_1 C5_1 26.6(4) . . . . ?
B1_1 N1_1 C1_1 Fe1_1 -66.9(3) . . . . ?
N1_1 B1_1 N2_1 C6_1 -161.1(2) . . . . ?
C1_2 B1_1 N2_1 C6_1 18.3(4) . . . . ?
N1_1 C1_1 C2_1 C3_1 -175.4(2) . . . . ?
C5_1 C1_1 C2_1 C3_1 1.1(2) . . . . ?
Fe1_1 C1_1 C2_1 C3_1 59.65(15) . . . . ?
N1_1 C1_1 C2_1 Fe1_1 125.0(2) . . . . ?
C5_1 C1_1 C2_1 Fe1_1 -58.51(15) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.0(3) . . . . ?
Fe1_1 C2_1 C3_1 C4_1 59.58(16) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 -60.61(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.5(3) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 59.99(16) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 -59.49(16) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.2(2) . . . . ?
Fe1_1 C4_1 C5_1 C1_1 59.79(15) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 -59.58(16) . . . . ?
N1_1 C1_1 C5_1 C4_1 175.6(2) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.8(2) . . . . ?
Fe1_1 C1_1 C5_1 C4_1 -59.05(15) . . . . ?
N1_1 C1_1 C5_1 Fe1_1 -125.4(2) . . . . ?
C2_1 C1_1 C5_1 Fe1_1 58.22(15) . . . . ?
B1_1 N2_1 C6_1 C10_1 142.9(2) . . . . ?
B1_1 N2_1 C6_1 C7_1 -33.2(4) . . . . ?
B1_1 N2_1 C6_1 Fe1_1 -127.2(2) . . . 2_667 ?
N2_1 C6_1 C7_1 C8_1 174.5(2) . . . . ?
C10_1 C6_1 C7_1 C8_1 -2.1(3) . . . . ?
Fe1_1 C6_1 C7_1 C8_1 -59.32(15) 2_667 . . . ?
N2_1 C6_1 C7_1 Fe1_1 -126.2(2) . . . 2_667 ?
C10_1 C6_1 C7_1 Fe1_1 57.20(15) . . . 2_667 ?
C6_1 C7_1 C8_1 C9_1 1.5(3) . . . . ?
Fe1_1 C7_1 C8_1 C9_1 -59.57(16) 2_667 . . . ?
C6_1 C7_1 C8_1 Fe1_1 61.03(16) . . . 2_667 ?
C7_1 C8_1 C9_1 C10_1 -0.2(3) . . . . ?
Fe1_1 C8_1 C9_1 C10_1 -60.51(16) 2_667 . . . ?
C7_1 C8_1 C9_1 Fe1_1 60.26(16) . . . 2_667 ?
C8_1 C9_1 C10_1 C6_1 -1.1(3) . . . . ?
Fe1_1 C9_1 C10_1 C6_1 -61.02(16) 2_667 . . . ?
C8_1 C9_1 C10_1 Fe1_1 59.95(16) . . . 2_667 ?
N2_1 C6_1 C10_1 C9_1 -174.8(2) . . . . ?
C7_1 C6_1 C10_1 C9_1 2.0(3) . . . . ?
Fe1_1 C6_1 C10_1 C9_1 59.29(16) 2_667 . . . ?
N2_1 C6_1 C10_1 Fe1_1 125.9(2) . . . 2_667 ?
C7_1 C6_1 C10_1 Fe1_1 -57.32(16) . . . 2_667 ?
N1_1 B1_1 C1_2 C2_2 -87.8(3) . . . . ?
N2_1 B1_1 C1_2 C2_2 92.7(3) . . . . ?
N1_1 B1_1 C1_2 C6_2 95.3(3) . . . . ?
N2_1 B1_1 C1_2 C6_2 -84.1(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.2(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -175.7(2) . . . . ?
C6_2 C1_2 C2_2 C7_2 -180.0(2) . . . . ?
B1_1 C1_2 C2_2 C7_2 3.2(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 -178.9(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.7(4) . . . . ?
C2_2 C3_2 C4_2 C10B_2 -178.2(4) . . . . ?
C2_2 C3_2 C4_2 C10A_2 -176.5(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.3(4) . . . . ?
C10B_2 C4_2 C5_2 C6_2 177.8(4) . . . . ?
C10A_2 C4_2 C5_2 C6_2 176.0(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.9(4) . . . . ?
C4_2 C5_2 C6_2 C13_2 -177.4(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.6(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 175.3(2) . . . . ?
C2_2 C1_2 C6_2 C13_2 176.6(2) . . . . ?
B1_1 C1_2 C6_2 C13_2 -6.4(3) . . . . ?
C3_2 C2_2 C7_2 C9_2 -48.9(4) . . . . ?
C1_2 C2_2 C7_2 C9_2 132.3(3) . . . . ?
C3_2 C2_2 C7_2 C8_2 76.5(3) . . . . ?
C1_2 C2_2 C7_2 C8_2 -102.4(3) . . . . ?
C5_2 C4_2 C10A_2 C11A_2 128.5(6) . . . . ?
C3_2 C4_2 C10A_2 C11A_2 -55.9(10) . . . . ?
C5_2 C4_2 C10A_2 C12_2 -63.5(7) . . . . ?
C3_2 C4_2 C10A_2 C12_2 112.1(4) . . . . ?
C5_2 C4_2 C10B_2 C11B_2 77.2(6) . . . . ?
C3_2 C4_2 C10B_2 C11B_2 -105.4(5) . . . . ?
C5_2 C4_2 C10B_2 C12_2 -65.3(6) . . . . ?
C3_2 C4_2 C10B_2 C12_2 112.2(4) . . . . ?
C5_2 C6_2 C13_2 C15_2 63.9(3) . . . . ?
C1_2 C6_2 C13_2 C15_2 -114.4(2) . . . . ?
C5_2 C6_2 C13_2 C14_2 -60.4(3) . . . . ?
C1_2 C6_2 C13_2 C14_2 121.3(2) . . . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_test_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2374126'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 B Fe2 N2'
_chemical_formula_sum            'C29 H31 B Fe2 N2'
_chemical_formula_weight         530.07

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.278(2)
_cell_length_b                   11.1383(15)
_cell_length_c                   19.453(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.180(12)
_cell_angle_gamma                90
_cell_volume                     2433.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.44

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.213
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            35548
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4995
_reflns_number_gt                4470
_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       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0422P)²+2.0523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4995
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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
N1_1 N 0.62568(13) 0.33004(14) 0.28616(7) 0.0121(3) Uani 1 1 d . . . . .
H1_1 H 0.557931 0.328213 0.259917 0.014 Uiso 1 1 calc R U . . .
B1_1 B 0.70192(18) 0.4267(2) 0.27176(10) 0.0129(4) Uani 1 1 d . . . . .
N2_1 N 0.66783(14) 0.50074(15) 0.21363(8) 0.0140(3) Uani 1 1 d . . . . .
H2_1 H 0.709891 0.566682 0.210266 0.017 Uiso 1 1 calc R U . . .
Fe1_2 Fe 0.55320(2) 0.20892(2) 0.42449(2) 0.01041(8) Uani 1 1 d . . . . .
C1_2 C 0.63941(16) 0.23731(17) 0.33473(9) 0.0118(4) Uani 1 1 d . . . . .
C2_2 C 0.72181(16) 0.22865(17) 0.39457(9) 0.0131(4) Uani 1 1 d . . . . .
H2_2 H 0.777033 0.288658 0.411162 0.016 Uiso 1 1 calc R U . . .
C3_2 C 0.70657(16) 0.11354(18) 0.42520(9) 0.0149(4) Uani 1 1 d . . . . .
H3_2 H 0.751540 0.082901 0.465006 0.018 Uiso 1 1 calc R U . . .
C4_2 C 0.61242(17) 0.05280(17) 0.38576(9) 0.0147(4) Uani 1 1 d . . . . .
H4_2 H 0.583115 -0.025063 0.394751 0.018 Uiso 1 1 calc R U . . .
C5_2 C 0.56991(16) 0.12996(17) 0.33024(9) 0.0128(4) Uani 1 1 d . . . . .
H5_2 H 0.506374 0.112804 0.296211 0.015 Uiso 1 1 calc R U . . .
C6_2 C 0.45288(17) 0.35718(18) 0.44147(10) 0.0176(4) Uani 1 1 d . . . . .
H6_2 H 0.447901 0.428315 0.414424 0.021 Uiso 1 1 calc R U . . .
C7_2 C 0.53615(18) 0.33457(19) 0.49941(10) 0.0184(4) Uani 1 1 d . . . . .
H7_2 H 0.596492 0.388033 0.517860 0.022 Uiso 1 1 calc R U . . .
C8_2 C 0.51324(18) 0.21788(19) 0.52489(9) 0.0180(4) Uani 1 1 d . . . . .
H8_2 H 0.555538 0.179702 0.563305 0.022 Uiso 1 1 calc R U . . .
C9_2 C 0.41557(17) 0.16846(19) 0.48254(9) 0.0175(4) Uani 1 1 d . . . . .
H9_2 H 0.381397 0.091419 0.487804 0.021 Uiso 1 1 calc R U . . .
C10_2 C 0.37821(17) 0.25420(19) 0.43117(10) 0.0173(4) Uani 1 1 d . . . . .
H10_2 H 0.314657 0.244699 0.396081 0.021 Uiso 1 1 calc R U . . .
Fe1_3 Fe 0.39408(2) 0.46009(2) 0.16640(2) 0.01138(8) Uani 1 1 d . . . . .
C1_3 C 0.57549(16) 0.48237(17) 0.16069(9) 0.0131(4) Uani 1 1 d . . . . .
C2_3 C 0.50881(16) 0.57530(18) 0.12403(9) 0.0147(4) Uani 1 1 d . . . . .
H2_3 H 0.515669 0.658927 0.133133 0.018 Uiso 1 1 calc R U . . .
C3_3 C 0.43050(17) 0.52090(19) 0.07162(9) 0.0167(4) Uani 1 1 d . . . . .
H3_3 H 0.376717 0.561762 0.039258 0.020 Uiso 1 1 calc R U . . .
C4_3 C 0.44706(17) 0.39431(19) 0.07628(9) 0.0183(4) Uani 1 1 d . . . . .
H4_3 H 0.405536 0.335886 0.047815 0.022 Uiso 1 1 calc R U . . .
C5_3 C 0.53655(17) 0.37044(18) 0.13094(9) 0.0153(4) Uani 1 1 d . . . . .
H5_3 H 0.565355 0.293373 0.145142 0.018 Uiso 1 1 calc R U . . .
C6_3 C 0.35874(18) 0.4909(2) 0.26604(10) 0.0209(4) Uani 1 1 d . . . . .
H6_3 H 0.414174 0.518346 0.302307 0.025 Uiso 1 1 calc R U . . .
C7_3 C 0.28539(18) 0.5643(2) 0.21965(10) 0.0206(4) Uani 1 1 d . . . . .
H7_3 H 0.283177 0.649518 0.219776 0.025 Uiso 1 1 calc R U . . .
C8_3 C 0.21622(17) 0.4881(2) 0.17321(10) 0.0191(4) Uani 1 1 d . . . . .
H8_3 H 0.159860 0.513467 0.136859 0.023 Uiso 1 1 calc R U . . .
C9_3 C 0.24614(17) 0.3676(2) 0.19072(11) 0.0201(4) Uani 1 1 d . . . . .
H9_3 H 0.213481 0.297909 0.168118 0.024 Uiso 1 1 calc R U . . .
C10_3 C 0.33400(17) 0.3696(2) 0.24828(10) 0.0200(4) Uani 1 1 d . . . . .
H10_3 H 0.369764 0.301251 0.270820 0.024 Uiso 1 1 calc R U . . .
C1_4 C 0.82320(16) 0.45496(16) 0.31563(9) 0.0123(4) Uani 1 1 d . . . . .
C2_4 C 0.92989(16) 0.40403(17) 0.29666(9) 0.0137(4) Uani 1 1 d . . . . .
C3_4 C 1.03834(17) 0.43446(18) 0.33308(10) 0.0163(4) Uani 1 1 d . . . . .
H3_4 H 1.109946 0.400429 0.319631 0.020 Uiso 1 1 calc R U . . .
C4_4 C 1.04344(17) 0.51364(18) 0.38864(10) 0.0162(4) Uani 1 1 d . . . . .
C5_4 C 0.93776(17) 0.56085(18) 0.40838(10) 0.0163(4) Uani 1 1 d . . . . .
H5_4 H 0.940063 0.613107 0.447071 0.020 Uiso 1 1 calc R U . . .
C6_4 C 0.82803(17) 0.53326(17) 0.37264(9) 0.0141(4) Uani 1 1 d . . . . .
C7_4 C 0.92807(17) 0.31592(19) 0.23755(10) 0.0184(4) Uani 1 1 d . . . . .
H7A_4 H 1.004999 0.317707 0.217818 0.028 Uiso 1 1 calc R U . . .
H7B_4 H 0.864710 0.337989 0.201984 0.028 Uiso 1 1 calc R U . . .
H7C_4 H 0.913340 0.234903 0.254483 0.028 Uiso 1 1 calc R U . . .
C8_4 C 1.16203(19) 0.5493(2) 0.42531(11) 0.0240(5) Uani 1 1 d . . . . .
H8A_4 H 1.197626 0.613167 0.399278 0.036 Uiso 1 1 calc R U . . .
H8B_4 H 1.215196 0.479538 0.428671 0.036 Uiso 1 1 calc R U . . .
H8C_4 H 1.150184 0.578301 0.471753 0.036 Uiso 1 1 calc R U . . .
C9_4 C 0.71508(18) 0.5867(2) 0.39597(10) 0.0203(4) Uani 1 1 d . . . . .
H9A_4 H 0.671382 0.524768 0.419096 0.030 Uiso 1 1 calc R U . . .
H9B_4 H 0.665340 0.616993 0.355796 0.030 Uiso 1 1 calc R U . . .
H9C_4 H 0.735307 0.652790 0.428128 0.030 Uiso 1 1 calc R 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
N1_1 C1_2 1.399(2) . ?
N1_1 B1_1 1.421(3) . ?
N1_1 H1_1 0.8800 . ?
B1_1 N2_1 1.424(3) . ?
B1_1 C1_4 1.577(3) . ?
N2_1 C1_3 1.412(2) . ?
N2_1 H2_1 0.8800 . ?
Fe1_2 C3_2 2.0289(19) . ?
Fe1_2 C4_2 2.0318(19) . ?
Fe1_2 C7_2 2.0421(19) . ?
Fe1_2 C6_2 2.045(2) . ?
Fe1_2 C8_2 2.0461(19) . ?
Fe1_2 C2_2 2.0501(19) . ?
Fe1_2 C9_2 2.0504(19) . ?
Fe1_2 C10_2 2.0523(19) . ?
Fe1_2 C5_2 2.0575(18) . ?
Fe1_2 C1_2 2.0978(18) . ?
C1_2 C2_2 1.426(3) . ?
C1_2 C5_2 1.428(3) . ?
C2_2 C3_2 1.431(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.423(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.429(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.423(3) . ?
C6_2 C10_2 1.426(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.423(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.425(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.418(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
Fe1_3 C7_3 2.037(2) . ?
Fe1_3 C4_3 2.0388(19) . ?
Fe1_3 C3_3 2.0406(19) . ?
Fe1_3 C6_3 2.043(2) . ?
Fe1_3 C8_3 2.046(2) . ?
Fe1_3 C2_3 2.0477(19) . ?
Fe1_3 C10_3 2.0510(19) . ?
Fe1_3 C9_3 2.052(2) . ?
Fe1_3 C5_3 2.0627(19) . ?
Fe1_3 C1_3 2.0737(19) . ?
C1_3 C5_3 1.427(3) . ?
C1_3 C2_3 1.431(3) . ?
C2_3 C3_3 1.423(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.424(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.423(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.416(3) . ?
C6_3 C7_3 1.426(3) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.420(3) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.418(3) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.427(3) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C1_4 C6_4 1.408(3) . ?
C1_4 C2_4 1.409(3) . ?
C2_4 C3_4 1.399(3) . ?
C2_4 C7_4 1.510(3) . ?
C3_4 C4_4 1.392(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.388(3) . ?
C4_4 C8_4 1.511(3) . ?
C5_4 C6_4 1.398(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.512(3) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 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
C1_2 N1_1 B1_1 131.32(16) . . ?
C1_2 N1_1 H1_1 114.3 . . ?
B1_1 N1_1 H1_1 114.3 . . ?
N1_1 B1_1 N2_1 118.07(17) . . ?
N1_1 B1_1 C1_4 123.72(17) . . ?
N2_1 B1_1 C1_4 118.21(17) . . ?
C1_3 N2_1 B1_1 128.58(17) . . ?
C1_3 N2_1 H2_1 115.7 . . ?
B1_1 N2_1 H2_1 115.7 . . ?
C3_2 Fe1_2 C4_2 41.04(8) . . ?
C3_2 Fe1_2 C7_2 119.29(8) . . ?
C4_2 Fe1_2 C7_2 155.01(8) . . ?
C3_2 Fe1_2 C6_2 154.87(8) . . ?
C4_2 Fe1_2 C6_2 162.94(8) . . ?
C7_2 Fe1_2 C6_2 40.74(8) . . ?
C3_2 Fe1_2 C8_2 106.27(8) . . ?
C4_2 Fe1_2 C8_2 120.25(8) . . ?
C7_2 Fe1_2 C8_2 40.74(8) . . ?
C6_2 Fe1_2 C8_2 68.51(8) . . ?
C3_2 Fe1_2 C2_2 41.06(8) . . ?
C4_2 Fe1_2 C2_2 69.03(8) . . ?
C7_2 Fe1_2 C2_2 106.18(8) . . ?
C6_2 Fe1_2 C2_2 120.01(8) . . ?
C8_2 Fe1_2 C2_2 123.76(8) . . ?
C3_2 Fe1_2 C9_2 124.64(8) . . ?
C4_2 Fe1_2 C9_2 107.86(8) . . ?
C7_2 Fe1_2 C9_2 68.46(8) . . ?
C6_2 Fe1_2 C9_2 68.36(8) . . ?
C8_2 Fe1_2 C9_2 40.72(8) . . ?
C2_2 Fe1_2 C9_2 161.37(8) . . ?
C3_2 Fe1_2 C10_2 162.23(8) . . ?
C4_2 Fe1_2 C10_2 125.73(8) . . ?
C7_2 Fe1_2 C10_2 68.49(8) . . ?
C6_2 Fe1_2 C10_2 40.74(8) . . ?
C8_2 Fe1_2 C10_2 68.39(8) . . ?
C2_2 Fe1_2 C10_2 155.99(8) . . ?
C9_2 Fe1_2 C10_2 40.45(8) . . ?
C3_2 Fe1_2 C5_2 68.63(7) . . ?
C4_2 Fe1_2 C5_2 40.90(7) . . ?
C7_2 Fe1_2 C5_2 162.00(8) . . ?
C6_2 Fe1_2 C5_2 125.84(8) . . ?
C8_2 Fe1_2 C5_2 156.53(8) . . ?
C2_2 Fe1_2 C5_2 68.34(7) . . ?
C9_2 Fe1_2 C5_2 122.12(8) . . ?
C10_2 Fe1_2 C5_2 109.11(8) . . ?
C3_2 Fe1_2 C1_2 68.02(7) . . ?
C4_2 Fe1_2 C1_2 68.15(7) . . ?
C7_2 Fe1_2 C1_2 124.85(8) . . ?
C6_2 Fe1_2 C1_2 108.51(8) . . ?
C8_2 Fe1_2 C1_2 161.04(8) . . ?
C2_2 Fe1_2 C1_2 40.19(7) . . ?
C9_2 Fe1_2 C1_2 157.27(8) . . ?
C10_2 Fe1_2 C1_2 122.43(8) . . ?
C5_2 Fe1_2 C1_2 40.19(7) . . ?
N1_1 C1_2 C2_2 128.73(17) . . ?
N1_1 C1_2 C5_2 123.38(16) . . ?
C2_2 C1_2 C5_2 107.88(16) . . ?
N1_1 C1_2 Fe1_2 129.95(13) . . ?
C2_2 C1_2 Fe1_2 68.10(10) . . ?
C5_2 C1_2 Fe1_2 68.39(10) . . ?
C1_2 C2_2 C3_2 107.86(17) . . ?
C1_2 C2_2 Fe1_2 71.71(10) . . ?
C3_2 C2_2 Fe1_2 68.67(10) . . ?
C1_2 C2_2 H2_2 126.1 . . ?
C3_2 C2_2 H2_2 126.1 . . ?
Fe1_2 C2_2 H2_2 125.1 . . ?
C4_2 C3_2 C2_2 108.26(16) . . ?
C4_2 C3_2 Fe1_2 69.59(11) . . ?
C2_2 C3_2 Fe1_2 70.26(11) . . ?
C4_2 C3_2 H3_2 125.9 . . ?
C2_2 C3_2 H3_2 125.9 . . ?
Fe1_2 C3_2 H3_2 125.9 . . ?
C3_2 C4_2 C5_2 107.74(17) . . ?
C3_2 C4_2 Fe1_2 69.37(11) . . ?
C5_2 C4_2 Fe1_2 70.52(11) . . ?
C3_2 C4_2 H4_2 126.1 . . ?
C5_2 C4_2 H4_2 126.1 . . ?
Fe1_2 C4_2 H4_2 125.6 . . ?
C1_2 C5_2 C4_2 108.21(16) . . ?
C1_2 C5_2 Fe1_2 71.43(10) . . ?
C4_2 C5_2 Fe1_2 68.59(10) . . ?
C1_2 C5_2 H5_2 125.9 . . ?
C4_2 C5_2 H5_2 125.9 . . ?
Fe1_2 C5_2 H5_2 125.7 . . ?
C7_2 C6_2 C10_2 107.94(18) . . ?
C7_2 C6_2 Fe1_2 69.51(11) . . ?
C10_2 C6_2 Fe1_2 69.89(11) . . ?
C7_2 C6_2 H6_2 126.0 . . ?
C10_2 C6_2 H6_2 126.0 . . ?
Fe1_2 C6_2 H6_2 126.1 . . ?
C6_2 C7_2 C8_2 108.06(18) . . ?
C6_2 C7_2 Fe1_2 69.75(11) . . ?
C8_2 C7_2 Fe1_2 69.78(11) . . ?
C6_2 C7_2 H7_2 126.0 . . ?
C8_2 C7_2 H7_2 126.0 . . ?
Fe1_2 C7_2 H7_2 126.1 . . ?
C7_2 C8_2 C9_2 107.85(17) . . ?
C7_2 C8_2 Fe1_2 69.48(10) . . ?
C9_2 C8_2 Fe1_2 69.80(10) . . ?
C7_2 C8_2 H8_2 126.1 . . ?
C9_2 C8_2 H8_2 126.1 . . ?
Fe1_2 C8_2 H8_2 126.2 . . ?
C10_2 C9_2 C8_2 108.19(18) . . ?
C10_2 C9_2 Fe1_2 69.85(11) . . ?
C8_2 C9_2 Fe1_2 69.48(11) . . ?
C10_2 C9_2 H9_2 125.9 . . ?
C8_2 C9_2 H9_2 125.9 . . ?
Fe1_2 C9_2 H9_2 126.3 . . ?
C9_2 C10_2 C6_2 107.96(17) . . ?
C9_2 C10_2 Fe1_2 69.70(11) . . ?
C6_2 C10_2 Fe1_2 69.37(11) . . ?
C9_2 C10_2 H10_2 126.0 . . ?
C6_2 C10_2 H10_2 126.0 . . ?
Fe1_2 C10_2 H10_2 126.5 . . ?
C7_3 Fe1_3 C4_3 151.44(8) . . ?
C7_3 Fe1_3 C3_3 116.73(8) . . ?
C4_3 Fe1_3 C3_3 40.86(9) . . ?
C7_3 Fe1_3 C6_3 40.90(8) . . ?
C4_3 Fe1_3 C6_3 166.83(9) . . ?
C3_3 Fe1_3 C6_3 150.94(9) . . ?
C7_3 Fe1_3 C8_3 40.69(8) . . ?
C4_3 Fe1_3 C8_3 118.40(8) . . ?
C3_3 Fe1_3 C8_3 106.64(8) . . ?
C6_3 Fe1_3 C8_3 68.69(8) . . ?
C7_3 Fe1_3 C2_3 106.19(9) . . ?
C4_3 Fe1_3 C2_3 68.54(8) . . ?
C3_3 Fe1_3 C2_3 40.73(8) . . ?
C6_3 Fe1_3 C2_3 117.47(8) . . ?
C8_3 Fe1_3 C2_3 126.10(8) . . ?
C7_3 Fe1_3 C10_3 68.22(9) . . ?
C4_3 Fe1_3 C10_3 129.36(9) . . ?
C3_3 Fe1_3 C10_3 166.50(9) . . ?
C6_3 Fe1_3 C10_3 40.46(9) . . ?
C8_3 Fe1_3 C10_3 68.30(8) . . ?
C2_3 Fe1_3 C10_3 152.33(8) . . ?
C7_3 Fe1_3 C9_3 68.26(9) . . ?
C4_3 Fe1_3 C9_3 108.98(9) . . ?
C3_3 Fe1_3 C9_3 127.52(8) . . ?
C6_3 Fe1_3 C9_3 68.48(9) . . ?
C8_3 Fe1_3 C9_3 40.49(8) . . ?
C2_3 Fe1_3 C9_3 164.54(8) . . ?
C10_3 Fe1_3 C9_3 40.70(8) . . ?
C7_3 Fe1_3 C5_3 165.54(8) . . ?
C4_3 Fe1_3 C5_3 40.61(7) . . ?
C3_3 Fe1_3 C5_3 68.41(8) . . ?
C6_3 Fe1_3 C5_3 128.55(8) . . ?
C8_3 Fe1_3 C5_3 153.30(8) . . ?
C2_3 Fe1_3 C5_3 68.23(8) . . ?
C10_3 Fe1_3 C5_3 110.11(8) . . ?
C9_3 Fe1_3 C5_3 120.54(9) . . ?
C7_3 Fe1_3 C1_3 126.93(8) . . ?
C4_3 Fe1_3 C1_3 68.27(8) . . ?
C3_3 Fe1_3 C1_3 68.40(7) . . ?
C6_3 Fe1_3 C1_3 107.98(8) . . ?
C8_3 Fe1_3 C1_3 164.33(9) . . ?
C2_3 Fe1_3 C1_3 40.64(7) . . ?
C10_3 Fe1_3 C1_3 119.81(8) . . ?
C9_3 Fe1_3 C1_3 154.03(8) . . ?
C5_3 Fe1_3 C1_3 40.36(8) . . ?
N2_1 C1_3 C5_3 127.03(17) . . ?
N2_1 C1_3 C2_3 125.33(17) . . ?
C5_3 C1_3 C2_3 107.53(16) . . ?
N2_1 C1_3 Fe1_3 130.13(12) . . ?
C5_3 C1_3 Fe1_3 69.41(10) . . ?
C2_3 C1_3 Fe1_3 68.70(10) . . ?
C3_3 C2_3 C1_3 108.25(17) . . ?
C3_3 C2_3 Fe1_3 69.37(11) . . ?
C1_3 C2_3 Fe1_3 70.66(11) . . ?
C3_3 C2_3 H2_3 125.9 . . ?
C1_3 C2_3 H2_3 125.9 . . ?
Fe1_3 C2_3 H2_3 125.7 . . ?
C2_3 C3_3 C4_3 107.87(17) . . ?
C2_3 C3_3 Fe1_3 69.90(10) . . ?
C4_3 C3_3 Fe1_3 69.50(11) . . ?
C2_3 C3_3 H3_3 126.1 . . ?
C4_3 C3_3 H3_3 126.1 . . ?
Fe1_3 C3_3 H3_3 126.1 . . ?
C5_3 C4_3 C3_3 108.21(18) . . ?
C5_3 C4_3 Fe1_3 70.60(11) . . ?
C3_3 C4_3 Fe1_3 69.64(11) . . ?
C5_3 C4_3 H4_3 125.9 . . ?
C3_3 C4_3 H4_3 125.9 . . ?
Fe1_3 C4_3 H4_3 125.5 . . ?
C4_3 C5_3 C1_3 108.13(17) . . ?
C4_3 C5_3 Fe1_3 68.79(11) . . ?
C1_3 C5_3 Fe1_3 70.24(11) . . ?
C4_3 C5_3 H5_3 125.9 . . ?
C1_3 C5_3 H5_3 125.9 . . ?
Fe1_3 C5_3 H5_3 126.6 . . ?
C10_3 C6_3 C7_3 107.59(18) . . ?
C10_3 C6_3 Fe1_3 70.08(11) . . ?
C7_3 C6_3 Fe1_3 69.34(11) . . ?
C10_3 C6_3 H6_3 126.2 . . ?
C7_3 C6_3 H6_3 126.2 . . ?
Fe1_3 C6_3 H6_3 125.9 . . ?
C8_3 C7_3 C6_3 108.33(19) . . ?
C8_3 C7_3 Fe1_3 69.99(11) . . ?
C6_3 C7_3 Fe1_3 69.75(11) . . ?
C8_3 C7_3 H7_3 125.8 . . ?
C6_3 C7_3 H7_3 125.8 . . ?
Fe1_3 C7_3 H7_3 126.0 . . ?
C9_3 C8_3 C7_3 107.90(18) . . ?
C9_3 C8_3 Fe1_3 69.97(11) . . ?
C7_3 C8_3 Fe1_3 69.32(11) . . ?
C9_3 C8_3 H8_3 126.1 . . ?
C7_3 C8_3 H8_3 126.1 . . ?
Fe1_3 C8_3 H8_3 126.2 . . ?
C8_3 C9_3 C10_3 107.89(19) . . ?
C8_3 C9_3 Fe1_3 69.53(11) . . ?
C10_3 C9_3 Fe1_3 69.61(11) . . ?
C8_3 C9_3 H9_3 126.1 . . ?
C10_3 C9_3 H9_3 126.1 . . ?
Fe1_3 C9_3 H9_3 126.4 . . ?
C6_3 C10_3 C9_3 108.30(18) . . ?
C6_3 C10_3 Fe1_3 69.45(11) . . ?
C9_3 C10_3 Fe1_3 69.69(11) . . ?
C6_3 C10_3 H10_3 125.9 . . ?
C9_3 C10_3 H10_3 125.9 . . ?
Fe1_3 C10_3 H10_3 126.6 . . ?
C6_4 C1_4 C2_4 118.84(17) . . ?
C6_4 C1_4 B1_1 121.33(16) . . ?
C2_4 C1_4 B1_1 119.80(16) . . ?
C3_4 C2_4 C1_4 119.86(18) . . ?
C3_4 C2_4 C7_4 119.62(17) . . ?
C1_4 C2_4 C7_4 120.52(17) . . ?
C4_4 C3_4 C2_4 121.32(18) . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C5_4 C4_4 C3_4 118.58(18) . . ?
C5_4 C4_4 C8_4 121.03(19) . . ?
C3_4 C4_4 C8_4 120.38(18) . . ?
C4_4 C5_4 C6_4 121.52(18) . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 119.84(17) . . ?
C5_4 C6_4 C9_4 119.75(17) . . ?
C1_4 C6_4 C9_4 120.41(17) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_2 N1_1 B1_1 N2_1 173.69(17) . . . . ?
C1_2 N1_1 B1_1 C1_4 -5.1(3) . . . . ?
N1_1 B1_1 N2_1 C1_3 -10.2(3) . . . . ?
C1_4 B1_1 N2_1 C1_3 168.65(17) . . . . ?
B1_1 N1_1 C1_2 C2_2 16.3(3) . . . . ?
B1_1 N1_1 C1_2 C5_2 -162.25(18) . . . . ?
B1_1 N1_1 C1_2 Fe1_2 109.1(2) . . . . ?
N1_1 C1_2 C2_2 C3_2 -176.21(17) . . . . ?
C5_2 C1_2 C2_2 C3_2 2.6(2) . . . . ?
Fe1_2 C1_2 C2_2 C3_2 59.41(12) . . . . ?
N1_1 C1_2 C2_2 Fe1_2 124.38(19) . . . . ?
C5_2 C1_2 C2_2 Fe1_2 -56.85(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.9(2) . . . . ?
Fe1_2 C2_2 C3_2 C4_2 59.44(13) . . . . ?
C1_2 C2_2 C3_2 Fe1_2 -61.33(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.5(2) . . . . ?
Fe1_2 C3_2 C4_2 C5_2 60.36(13) . . . . ?
C2_2 C3_2 C4_2 Fe1_2 -59.86(13) . . . . ?
N1_1 C1_2 C5_2 C4_2 176.59(16) . . . . ?
C2_2 C1_2 C5_2 C4_2 -2.3(2) . . . . ?
Fe1_2 C1_2 C5_2 C4_2 -58.94(12) . . . . ?
N1_1 C1_2 C5_2 Fe1_2 -124.47(17) . . . . ?
C2_2 C1_2 C5_2 Fe1_2 56.68(12) . . . . ?
C3_2 C4_2 C5_2 C1_2 1.1(2) . . . . ?
Fe1_2 C4_2 C5_2 C1_2 60.72(13) . . . . ?
C3_2 C4_2 C5_2 Fe1_2 -59.63(13) . . . . ?
C10_2 C6_2 C7_2 C8_2 0.1(2) . . . . ?
Fe1_2 C6_2 C7_2 C8_2 -59.49(13) . . . . ?
C10_2 C6_2 C7_2 Fe1_2 59.55(13) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.0(2) . . . . ?
Fe1_2 C7_2 C8_2 C9_2 -59.48(13) . . . . ?
C6_2 C7_2 C8_2 Fe1_2 59.47(13) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.0(2) . . . . ?
Fe1_2 C8_2 C9_2 C10_2 -59.32(13) . . . . ?
C7_2 C8_2 C9_2 Fe1_2 59.28(13) . . . . ?
C8_2 C9_2 C10_2 C6_2 0.1(2) . . . . ?
Fe1_2 C9_2 C10_2 C6_2 -59.01(13) . . . . ?
C8_2 C9_2 C10_2 Fe1_2 59.10(13) . . . . ?
C7_2 C6_2 C10_2 C9_2 -0.1(2) . . . . ?
Fe1_2 C6_2 C10_2 C9_2 59.22(13) . . . . ?
C7_2 C6_2 C10_2 Fe1_2 -59.31(13) . . . . ?
B1_1 N2_1 C1_3 C5_3 -35.4(3) . . . . ?
B1_1 N2_1 C1_3 C2_3 148.85(19) . . . . ?
B1_1 N2_1 C1_3 Fe1_3 58.0(3) . . . . ?
N2_1 C1_3 C2_3 C3_3 175.74(16) . . . . ?
C5_3 C1_3 C2_3 C3_3 -0.7(2) . . . . ?
Fe1_3 C1_3 C2_3 C3_3 -59.41(13) . . . . ?
N2_1 C1_3 C2_3 Fe1_3 -124.86(17) . . . . ?
C5_3 C1_3 C2_3 Fe1_3 58.73(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.9(2) . . . . ?
Fe1_3 C2_3 C3_3 C4_3 -59.36(13) . . . . ?
C1_3 C2_3 C3_3 Fe1_3 60.21(13) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.7(2) . . . . ?
Fe1_3 C3_3 C4_3 C5_3 -60.32(13) . . . . ?
C2_3 C3_3 C4_3 Fe1_3 59.61(13) . . . . ?
C3_3 C4_3 C5_3 C1_3 0.3(2) . . . . ?
Fe1_3 C4_3 C5_3 C1_3 -59.42(13) . . . . ?
C3_3 C4_3 C5_3 Fe1_3 59.72(13) . . . . ?
N2_1 C1_3 C5_3 C4_3 -176.10(17) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.2(2) . . . . ?
Fe1_3 C1_3 C5_3 C4_3 58.52(13) . . . . ?
N2_1 C1_3 C5_3 Fe1_3 125.38(18) . . . . ?
C2_3 C1_3 C5_3 Fe1_3 -58.29(12) . . . . ?
C10_3 C6_3 C7_3 C8_3 -0.3(2) . . . . ?
Fe1_3 C6_3 C7_3 C8_3 59.57(13) . . . . ?
C10_3 C6_3 C7_3 Fe1_3 -59.90(13) . . . . ?
C6_3 C7_3 C8_3 C9_3 0.1(2) . . . . ?
Fe1_3 C7_3 C8_3 C9_3 59.57(13) . . . . ?
C6_3 C7_3 C8_3 Fe1_3 -59.43(13) . . . . ?
C7_3 C8_3 C9_3 C10_3 0.1(2) . . . . ?
Fe1_3 C8_3 C9_3 C10_3 59.26(13) . . . . ?
C7_3 C8_3 C9_3 Fe1_3 -59.15(13) . . . . ?
C7_3 C6_3 C10_3 C9_3 0.4(2) . . . . ?
Fe1_3 C6_3 C10_3 C9_3 -59.04(13) . . . . ?
C7_3 C6_3 C10_3 Fe1_3 59.44(13) . . . . ?
C8_3 C9_3 C10_3 C6_3 -0.3(2) . . . . ?
Fe1_3 C9_3 C10_3 C6_3 58.90(13) . . . . ?
C8_3 C9_3 C10_3 Fe1_3 -59.21(13) . . . . ?
N1_1 B1_1 C1_4 C6_4 -90.5(2) . . . . ?
N2_1 B1_1 C1_4 C6_4 90.7(2) . . . . ?
N1_1 B1_1 C1_4 C2_4 91.3(2) . . . . ?
N2_1 B1_1 C1_4 C2_4 -87.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.9(3) . . . . ?
B1_1 C1_4 C2_4 C3_4 176.32(17) . . . . ?
C6_4 C1_4 C2_4 C7_4 177.65(17) . . . . ?
B1_1 C1_4 C2_4 C7_4 -4.2(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(3) . . . . ?
C7_4 C2_4 C3_4 C4_4 -178.83(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.2(3) . . . . ?
C2_4 C3_4 C4_4 C8_4 -177.40(18) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.8(3) . . . . ?
C8_4 C4_4 C5_4 C6_4 176.70(18) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.6(3) . . . . ?
C4_4 C5_4 C6_4 C9_4 179.96(18) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.2(3) . . . . ?
B1_1 C1_4 C6_4 C5_4 -176.94(17) . . . . ?
C2_4 C1_4 C6_4 C9_4 -178.08(17) . . . . ?
B1_1 C1_4 C6_4 C9_4 3.7(3) . . . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.073



