# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_test1_a
_database_code_depnum_ccdc_archive 'CCDC 2277969'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider Jonas Bachmann'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-24 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 H30 B Fe2 N'
_chemical_formula_sum            'C29 H30 B Fe2 N'
_chemical_formula_weight         515.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.5682(16)
_cell_length_b                   11.052(4)
_cell_length_c                   14.463(5)
_cell_angle_alpha                82.913(17)
_cell_angle_beta                 86.11(2)
_cell_angle_gamma                78.996(11)
_cell_volume                     1177.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.816
_exptl_crystal_size_mid          0.501
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6008
_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            26437
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.420
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4843
_reflns_number_gt                4580
_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 BN unit was disordered. The disorder was constrained by using FVAR. The geometry was restrained by SADI (C1_Mes-B) for 1,2 distances and SADI for 1,3 distances (C2_Mes-B, C6_Mes-B). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.0588P] 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         4843
_refine_ls_number_parameters     320
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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
B1_1 B 0.8332(5) 0.6395(3) 0.7372(3) 0.0115(11) Uani 0.480(6) 1 d D . P A 1
N2_1 N 0.7676(4) 0.7337(3) 0.7939(2) 0.0133(10) Uani 0.480(6) 1 d . . P A 1
H2_1 H 0.789249 0.808571 0.775293 0.016 Uiso 0.480(6) 1 calc R U P A 1
N1_1 N 0.8369(4) 0.7322(3) 0.7274(2) 0.0137(9) Uani 0.520(6) 1 d . . P A 2
H1_1 H 0.812939 0.811059 0.736652 0.016 Uiso 0.520(6) 1 calc R U P A 2
B2_1 B 0.7605(5) 0.6473(3) 0.7903(3) 0.0129(10) Uani 0.520(6) 1 d D . P A 2
Fe1_1 Fe 0.88148(3) 0.75044(2) 0.51221(2) 0.01434(8) Uani 1 1 d . . . . .
C1_1 C 0.9533(3) 0.6960(3) 0.64810(14) 0.0406(7) Uani 1 1 d . . . . .
Fe2_1 Fe 0.40820(3) 0.81222(2) 0.90359(2) 0.01282(8) Uani 1 1 d . . . . .
C2_1 C 1.0188(3) 0.6002(2) 0.59134(15) 0.0302(5) Uani 1 1 d . . . . .
H2A_1 H 0.990663 0.519325 0.600249 0.036 Uiso 1 1 calc R U . . .
C3_1 C 1.1330(3) 0.64488(19) 0.51924(13) 0.0229(4) Uani 1 1 d . . . . .
H3_1 H 1.194974 0.599208 0.471535 0.027 Uiso 1 1 calc R U . . .
C4_1 C 1.1392(3) 0.7686(2) 0.53020(15) 0.0268(4) Uani 1 1 d . . . . .
H4_1 H 1.206396 0.821059 0.491493 0.032 Uiso 1 1 calc R U . . .
C5_1 C 1.0278(3) 0.8009(2) 0.60896(19) 0.0399(6) Uani 1 1 d . . . . .
H5_1 H 1.006121 0.879477 0.632016 0.048 Uiso 1 1 calc R U . . .
C6_1 C 0.6079(2) 0.80711(18) 0.51173(14) 0.0231(4) Uani 1 1 d . . . . .
H6_1 H 0.527879 0.811194 0.565242 0.028 Uiso 1 1 calc R U . . .
C7_1 C 0.6614(3) 0.70403(18) 0.45979(13) 0.0209(4) Uani 1 1 d . . . . .
H7_1 H 0.622473 0.626620 0.472500 0.025 Uiso 1 1 calc R U . . .
C8_1 C 0.7826(3) 0.7362(2) 0.38581(14) 0.0294(5) Uani 1 1 d . . . . .
H8_1 H 0.839160 0.684063 0.340667 0.035 Uiso 1 1 calc R U . . .
C9_1 C 0.8044(3) 0.8585(2) 0.39089(17) 0.0377(6) Uani 1 1 d . . . . .
H9_1 H 0.878144 0.903412 0.349619 0.045 Uiso 1 1 calc R U . . .
C10_1 C 0.6974(3) 0.9034(2) 0.4681(2) 0.0373(6) Uani 1 1 d . . . . .
H10_1 H 0.687124 0.983657 0.487501 0.045 Uiso 1 1 calc R U . . .
C11_1 C 0.6662(3) 0.7150(3) 0.88123(14) 0.0330(5) Uani 1 1 d . . . . .
C12_1 C 0.5581(3) 0.63959(18) 0.93541(16) 0.0283(5) Uani 1 1 d . . . . .
H12_1 H 0.531861 0.564331 0.919319 0.034 Uiso 1 1 calc R U . . .
C13_1 C 0.4952(3) 0.69454(18) 1.01765(13) 0.0230(4) Uani 1 1 d . . . . .
H13_1 H 0.420504 0.662506 1.066380 0.028 Uiso 1 1 calc R U . . .
C14_1 C 0.5634(3) 0.80563(18) 1.01442(14) 0.0241(4) Uani 1 1 d . . . . .
H14_1 H 0.542844 0.861436 1.060642 0.029 Uiso 1 1 calc R U . . .
C15_1 C 0.6677(3) 0.8188(2) 0.92988(15) 0.0304(5) Uani 1 1 d . . . . .
H15_1 H 0.728390 0.885691 0.909261 0.036 Uiso 1 1 calc R U . . .
C16_1 C 0.2939(3) 0.87522(19) 0.77805(13) 0.0227(4) Uani 1 1 d . . . . .
H16_1 H 0.350308 0.865604 0.718020 0.027 Uiso 1 1 calc R U . . .
C17_1 C 0.1956(3) 0.79153(18) 0.83107(14) 0.0224(4) Uani 1 1 d . . . . .
H17_1 H 0.174588 0.716024 0.812753 0.027 Uiso 1 1 calc R U . . .
C18_1 C 0.1336(3) 0.8403(2) 0.91666(15) 0.0249(4) Uani 1 1 d . . . . .
H18_1 H 0.063970 0.803288 0.965415 0.030 Uiso 1 1 calc R U . . .
C19_1 C 0.1949(3) 0.95454(19) 0.91583(15) 0.0271(4) Uani 1 1 d . . . . .
H19_1 H 0.173443 1.007162 0.964180 0.033 Uiso 1 1 calc R U . . .
C20_1 C 0.2935(3) 0.97616(18) 0.83037(15) 0.0276(5) Uani 1 1 d . . . . .
H20_1 H 0.349329 1.045779 0.811411 0.033 Uiso 1 1 calc R U . . .
C1_2 C 0.7865(3) 0.50228(17) 0.76912(14) 0.0236(4) Uani 1 1 d D . . . .
C2_2 C 0.9217(3) 0.41237(17) 0.81378(14) 0.0223(4) Uani 1 1 d D . . . .
C3_2 C 0.9186(2) 0.28661(17) 0.81393(13) 0.0188(4) Uani 1 1 d . . . . .
H3_2 H 1.010326 0.226968 0.844127 0.023 Uiso 1 1 calc R U . . .
C4_2 C 0.7847(2) 0.24604(16) 0.77099(13) 0.0184(4) Uani 1 1 d . . . . .
C5_2 C 0.6493(2) 0.33534(17) 0.72960(12) 0.0176(4) Uani 1 1 d . . . . .
H5_2 H 0.555052 0.309553 0.701349 0.021 Uiso 1 1 calc R U . . .
C6_2 C 0.6484(2) 0.46188(16) 0.72853(12) 0.0167(3) Uani 1 1 d D . . . .
C7_2 C 1.0712(3) 0.4516(2) 0.8604(2) 0.0406(6) Uani 1 1 d . . . . .
H7A_2 H 1.135868 0.380243 0.899433 0.061 Uiso 1 1 calc R U . . .
H7B_2 H 1.019714 0.517395 0.899244 0.061 Uiso 1 1 calc R U . . .
H7C_2 H 1.154982 0.482452 0.812625 0.061 Uiso 1 1 calc R U . . .
C8_2 C 0.7828(3) 0.10938(18) 0.77050(17) 0.0300(5) Uani 1 1 d . . . . .
H8A_2 H 0.680860 0.087166 0.810063 0.045 Uiso 1 1 calc R U . . .
H8B_2 H 0.895538 0.060313 0.794545 0.045 Uiso 1 1 calc R U . . .
H8C_2 H 0.770682 0.092223 0.706581 0.045 Uiso 1 1 calc R U . . .
C9_2 C 0.4959(3) 0.55493(17) 0.68402(14) 0.0223(4) Uani 1 1 d . . . . .
H9A_2 H 0.405186 0.511157 0.665525 0.033 Uiso 1 1 calc R U . . .
H9B_2 H 0.542981 0.601635 0.628846 0.033 Uiso 1 1 calc R U . . .
H9C_2 H 0.440692 0.612274 0.728866 0.033 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
B1_1 N2_1 1.401(5) . ?
B1_1 C1_2 1.627(4) . ?
B1_1 C1_1 1.654(5) . ?
N2_1 C11_1 1.447(4) . ?
N2_1 H2_1 0.8800 . ?
N1_1 B2_1 1.403(5) . ?
N1_1 C1_1 1.448(3) . ?
N1_1 H1_1 0.8800 . ?
B2_1 C1_2 1.641(4) . ?
B2_1 C11_1 1.646(5) . ?
Fe1_1 C5_1 2.033(2) . ?
Fe1_1 C4_1 2.035(2) . ?
Fe1_1 C3_1 2.0357(19) . ?
Fe1_1 C10_1 2.040(2) . ?
Fe1_1 C2_1 2.044(2) . ?
Fe1_1 C6_1 2.0457(19) . ?
Fe1_1 C9_1 2.050(2) . ?
Fe1_1 C7_1 2.0509(19) . ?
Fe1_1 C8_1 2.056(2) . ?
Fe1_1 C1_1 2.061(2) . ?
C1_1 C2_1 1.414(4) . ?
C1_1 C5_1 1.423(4) . ?
Fe2_1 C13_1 2.0342(19) . ?
Fe2_1 C14_1 2.0366(19) . ?
Fe2_1 C18_1 2.041(2) . ?
Fe2_1 C12_1 2.041(2) . ?
Fe2_1 C17_1 2.0423(19) . ?
Fe2_1 C15_1 2.042(2) . ?
Fe2_1 C19_1 2.043(2) . ?
Fe2_1 C16_1 2.0497(19) . ?
Fe2_1 C20_1 2.052(2) . ?
Fe2_1 C11_1 2.067(2) . ?
C2_1 C3_1 1.411(3) . ?
C2_1 H2A_1 0.9500 . ?
C3_1 C4_1 1.405(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.411(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.421(3) . ?
C6_1 C10_1 1.429(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.418(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.404(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.418(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.410(3) . ?
C11_1 C15_1 1.421(4) . ?
C12_1 C13_1 1.415(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.414(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.418(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.417(3) . ?
C16_1 C20_1 1.423(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.426(3) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.424(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.418(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C1_2 C6_2 1.401(3) . ?
C1_2 C2_2 1.412(3) . ?
C2_2 C3_2 1.394(3) . ?
C2_2 C7_2 1.512(3) . ?
C3_2 C4_2 1.393(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.391(3) . ?
C4_2 C8_2 1.514(3) . ?
C5_2 C6_2 1.395(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.513(2) . ?
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 . ?

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
N2_1 B1_1 C1_2 118.3(3) . . ?
N2_1 B1_1 C1_1 108.7(3) . . ?
C1_2 B1_1 C1_1 132.9(3) . . ?
B1_1 N2_1 C11_1 123.7(3) . . ?
B1_1 N2_1 H2_1 118.2 . . ?
C11_1 N2_1 H2_1 118.2 . . ?
B2_1 N1_1 C1_1 122.9(3) . . ?
B2_1 N1_1 H1_1 118.6 . . ?
C1_1 N1_1 H1_1 118.6 . . ?
N1_1 B2_1 C1_2 119.5(3) . . ?
N1_1 B2_1 C11_1 109.9(3) . . ?
C1_2 B2_1 C11_1 130.4(3) . . ?
C5_1 Fe1_1 C4_1 40.59(9) . . ?
C5_1 Fe1_1 C3_1 68.01(9) . . ?
C4_1 Fe1_1 C3_1 40.39(9) . . ?
C5_1 Fe1_1 C10_1 107.04(10) . . ?
C4_1 Fe1_1 C10_1 119.40(9) . . ?
C3_1 Fe1_1 C10_1 154.35(9) . . ?
C5_1 Fe1_1 C2_1 67.90(10) . . ?
C4_1 Fe1_1 C2_1 67.99(8) . . ?
C3_1 Fe1_1 C2_1 40.46(9) . . ?
C10_1 Fe1_1 C2_1 163.15(11) . . ?
C5_1 Fe1_1 C6_1 120.82(9) . . ?
C4_1 Fe1_1 C6_1 155.14(9) . . ?
C3_1 Fe1_1 C6_1 163.37(9) . . ?
C10_1 Fe1_1 C6_1 40.95(9) . . ?
C2_1 Fe1_1 C6_1 126.55(9) . . ?
C5_1 Fe1_1 C9_1 124.30(12) . . ?
C4_1 Fe1_1 C9_1 106.45(9) . . ?
C3_1 Fe1_1 C9_1 119.93(9) . . ?
C10_1 Fe1_1 C9_1 40.57(11) . . ?
C2_1 Fe1_1 C9_1 155.60(11) . . ?
C6_1 Fe1_1 C9_1 68.50(9) . . ?
C5_1 Fe1_1 C7_1 156.81(9) . . ?
C4_1 Fe1_1 C7_1 161.93(9) . . ?
C3_1 Fe1_1 C7_1 126.30(8) . . ?
C10_1 Fe1_1 C7_1 68.10(9) . . ?
C2_1 Fe1_1 C7_1 109.82(8) . . ?
C6_1 Fe1_1 C7_1 40.60(8) . . ?
C9_1 Fe1_1 C7_1 67.69(9) . . ?
C5_1 Fe1_1 C8_1 160.84(11) . . ?
C4_1 Fe1_1 C8_1 124.32(9) . . ?
C3_1 Fe1_1 C8_1 108.06(8) . . ?
C10_1 Fe1_1 C8_1 67.90(10) . . ?
C2_1 Fe1_1 C8_1 122.16(9) . . ?
C6_1 Fe1_1 C8_1 68.34(8) . . ?
C9_1 Fe1_1 C8_1 39.98(10) . . ?
C7_1 Fe1_1 C8_1 40.38(8) . . ?
C5_1 Fe1_1 C1_1 40.68(11) . . ?
C4_1 Fe1_1 C1_1 68.36(9) . . ?
C3_1 Fe1_1 C1_1 68.11(9) . . ?
C10_1 Fe1_1 C1_1 125.55(11) . . ?
C2_1 Fe1_1 C1_1 40.27(11) . . ?
C6_1 Fe1_1 C1_1 108.49(9) . . ?
C9_1 Fe1_1 C1_1 161.93(12) . . ?
C7_1 Fe1_1 C1_1 122.43(9) . . ?
C8_1 Fe1_1 C1_1 157.11(11) . . ?
C2_1 C1_1 C5_1 106.77(19) . . ?
C2_1 C1_1 N1_1 145.7(3) . . ?
C5_1 C1_1 N1_1 107.5(2) . . ?
C2_1 C1_1 B1_1 108.3(3) . . ?
C5_1 C1_1 B1_1 144.7(3) . . ?
C2_1 C1_1 Fe1_1 69.22(11) . . ?
C5_1 C1_1 Fe1_1 68.59(13) . . ?
N1_1 C1_1 Fe1_1 122.76(18) . . ?
B1_1 C1_1 Fe1_1 128.74(17) . . ?
C13_1 Fe2_1 C14_1 40.66(9) . . ?
C13_1 Fe2_1 C18_1 105.32(8) . . ?
C14_1 Fe2_1 C18_1 122.17(9) . . ?
C13_1 Fe2_1 C12_1 40.62(9) . . ?
C14_1 Fe2_1 C12_1 68.20(8) . . ?
C18_1 Fe2_1 C12_1 120.52(9) . . ?
C13_1 Fe2_1 C17_1 122.42(9) . . ?
C14_1 Fe2_1 C17_1 158.79(9) . . ?
C18_1 Fe2_1 C17_1 40.86(8) . . ?
C12_1 Fe2_1 C17_1 107.19(8) . . ?
C13_1 Fe2_1 C15_1 68.27(8) . . ?
C14_1 Fe2_1 C15_1 40.67(9) . . ?
C18_1 Fe2_1 C15_1 159.82(10) . . ?
C12_1 Fe2_1 C15_1 67.87(9) . . ?
C17_1 Fe2_1 C15_1 158.70(9) . . ?
C13_1 Fe2_1 C19_1 120.35(9) . . ?
C14_1 Fe2_1 C19_1 106.82(8) . . ?
C18_1 Fe2_1 C19_1 40.83(9) . . ?
C12_1 Fe2_1 C19_1 156.09(10) . . ?
C17_1 Fe2_1 C19_1 68.53(8) . . ?
C15_1 Fe2_1 C19_1 124.53(9) . . ?
C13_1 Fe2_1 C16_1 159.81(9) . . ?
C14_1 Fe2_1 C16_1 158.87(9) . . ?
C18_1 Fe2_1 C16_1 68.48(8) . . ?
C12_1 Fe2_1 C16_1 124.66(9) . . ?
C17_1 Fe2_1 C16_1 40.52(8) . . ?
C15_1 Fe2_1 C16_1 123.95(8) . . ?
C19_1 Fe2_1 C16_1 68.31(8) . . ?
C13_1 Fe2_1 C20_1 156.88(9) . . ?
C14_1 Fe2_1 C20_1 122.45(8) . . ?
C18_1 Fe2_1 C20_1 68.48(9) . . ?
C12_1 Fe2_1 C20_1 161.75(10) . . ?
C17_1 Fe2_1 C20_1 68.32(8) . . ?
C15_1 Fe2_1 C20_1 109.48(9) . . ?
C19_1 Fe2_1 C20_1 40.54(9) . . ?
C16_1 Fe2_1 C20_1 40.59(8) . . ?
C13_1 Fe2_1 C11_1 68.10(8) . . ?
C14_1 Fe2_1 C11_1 68.22(8) . . ?
C18_1 Fe2_1 C11_1 156.79(10) . . ?
C12_1 Fe2_1 C11_1 40.15(10) . . ?
C17_1 Fe2_1 C11_1 122.49(9) . . ?
C15_1 Fe2_1 C11_1 40.44(10) . . ?
C19_1 Fe2_1 C11_1 161.79(10) . . ?
C16_1 Fe2_1 C11_1 109.61(8) . . ?
C20_1 Fe2_1 C11_1 126.14(10) . . ?
C3_1 C2_1 C1_1 108.65(19) . . ?
C3_1 C2_1 Fe1_1 69.44(11) . . ?
C1_1 C2_1 Fe1_1 70.51(14) . . ?
C3_1 C2_1 H2A_1 125.7 . . ?
C1_1 C2_1 H2A_1 125.7 . . ?
Fe1_1 C2_1 H2A_1 126.0 . . ?
C4_1 C3_1 C2_1 108.20(18) . . ?
C4_1 C3_1 Fe1_1 69.79(11) . . ?
C2_1 C3_1 Fe1_1 70.10(12) . . ?
C4_1 C3_1 H3_1 125.9 . . ?
C2_1 C3_1 H3_1 125.9 . . ?
Fe1_1 C3_1 H3_1 125.8 . . ?
C3_1 C4_1 C5_1 107.79(19) . . ?
C3_1 C4_1 Fe1_1 69.82(11) . . ?
C5_1 C4_1 Fe1_1 69.62(12) . . ?
C3_1 C4_1 H4_1 126.1 . . ?
C5_1 C4_1 H4_1 126.1 . . ?
Fe1_1 C4_1 H4_1 126.0 . . ?
C4_1 C5_1 C1_1 108.59(19) . . ?
C4_1 C5_1 Fe1_1 69.80(12) . . ?
C1_1 C5_1 Fe1_1 70.72(12) . . ?
C4_1 C5_1 H5_1 125.7 . . ?
C1_1 C5_1 H5_1 125.7 . . ?
Fe1_1 C5_1 H5_1 125.4 . . ?
C7_1 C6_1 C10_1 106.94(19) . . ?
C7_1 C6_1 Fe1_1 69.90(11) . . ?
C10_1 C6_1 Fe1_1 69.31(11) . . ?
C7_1 C6_1 H6_1 126.5 . . ?
C10_1 C6_1 H6_1 126.5 . . ?
Fe1_1 C6_1 H6_1 125.8 . . ?
C8_1 C7_1 C6_1 108.50(19) . . ?
C8_1 C7_1 Fe1_1 70.02(12) . . ?
C6_1 C7_1 Fe1_1 69.51(11) . . ?
C8_1 C7_1 H7_1 125.8 . . ?
C6_1 C7_1 H7_1 125.8 . . ?
Fe1_1 C7_1 H7_1 126.3 . . ?
C9_1 C8_1 C7_1 108.11(19) . . ?
C9_1 C8_1 Fe1_1 69.75(13) . . ?
C7_1 C8_1 Fe1_1 69.60(11) . . ?
C9_1 C8_1 H8_1 125.9 . . ?
C7_1 C8_1 H8_1 125.9 . . ?
Fe1_1 C8_1 H8_1 126.3 . . ?
C8_1 C9_1 C10_1 108.35(19) . . ?
C8_1 C9_1 Fe1_1 70.27(12) . . ?
C10_1 C9_1 Fe1_1 69.35(13) . . ?
C8_1 C9_1 H9_1 125.8 . . ?
C10_1 C9_1 H9_1 125.8 . . ?
Fe1_1 C9_1 H9_1 126.1 . . ?
C9_1 C10_1 C6_1 108.1(2) . . ?
C9_1 C10_1 Fe1_1 70.08(12) . . ?
C6_1 C10_1 Fe1_1 69.74(11) . . ?
C9_1 C10_1 H10_1 125.9 . . ?
C6_1 C10_1 H10_1 125.9 . . ?
Fe1_1 C10_1 H10_1 125.8 . . ?
C12_1 C11_1 C15_1 107.28(18) . . ?
C12_1 C11_1 N2_1 145.6(3) . . ?
C15_1 C11_1 N2_1 106.9(2) . . ?
C12_1 C11_1 B2_1 110.5(2) . . ?
C15_1 C11_1 B2_1 141.8(2) . . ?
C12_1 C11_1 Fe2_1 68.95(11) . . ?
C15_1 C11_1 Fe2_1 68.85(12) . . ?
N2_1 C11_1 Fe2_1 121.87(17) . . ?
B2_1 C11_1 Fe2_1 130.55(16) . . ?
C11_1 C12_1 C13_1 108.76(19) . . ?
C11_1 C12_1 Fe2_1 70.90(12) . . ?
C13_1 C12_1 Fe2_1 69.41(11) . . ?
C11_1 C12_1 H12_1 125.6 . . ?
C13_1 C12_1 H12_1 125.6 . . ?
Fe2_1 C12_1 H12_1 125.6 . . ?
C14_1 C13_1 C12_1 107.83(18) . . ?
C14_1 C13_1 Fe2_1 69.76(11) . . ?
C12_1 C13_1 Fe2_1 69.96(11) . . ?
C14_1 C13_1 H13_1 126.1 . . ?
C12_1 C13_1 H13_1 126.1 . . ?
Fe2_1 C13_1 H13_1 125.8 . . ?
C13_1 C14_1 C15_1 107.76(18) . . ?
C13_1 C14_1 Fe2_1 69.58(11) . . ?
C15_1 C14_1 Fe2_1 69.88(11) . . ?
C13_1 C14_1 H14_1 126.1 . . ?
C15_1 C14_1 H14_1 126.1 . . ?
Fe2_1 C14_1 H14_1 126.0 . . ?
C14_1 C15_1 C11_1 108.36(18) . . ?
C14_1 C15_1 Fe2_1 69.44(11) . . ?
C11_1 C15_1 Fe2_1 70.71(11) . . ?
C14_1 C15_1 H15_1 125.8 . . ?
C11_1 C15_1 H15_1 125.8 . . ?
Fe2_1 C15_1 H15_1 125.6 . . ?
C17_1 C16_1 C20_1 108.10(18) . . ?
C17_1 C16_1 Fe2_1 69.46(11) . . ?
C20_1 C16_1 Fe2_1 69.78(11) . . ?
C17_1 C16_1 H16_1 126.0 . . ?
C20_1 C16_1 H16_1 126.0 . . ?
Fe2_1 C16_1 H16_1 126.4 . . ?
C16_1 C17_1 C18_1 108.14(17) . . ?
C16_1 C17_1 Fe2_1 70.02(11) . . ?
C18_1 C17_1 Fe2_1 69.53(11) . . ?
C16_1 C17_1 H17_1 125.9 . . ?
C18_1 C17_1 H17_1 125.9 . . ?
Fe2_1 C17_1 H17_1 126.1 . . ?
C19_1 C18_1 C17_1 107.60(18) . . ?
C19_1 C18_1 Fe2_1 69.63(11) . . ?
C17_1 C18_1 Fe2_1 69.60(11) . . ?
C19_1 C18_1 H18_1 126.2 . . ?
C17_1 C18_1 H18_1 126.2 . . ?
Fe2_1 C18_1 H18_1 126.1 . . ?
C20_1 C19_1 C18_1 108.21(18) . . ?
C20_1 C19_1 Fe2_1 70.07(12) . . ?
C18_1 C19_1 Fe2_1 69.54(11) . . ?
C20_1 C19_1 H19_1 125.9 . . ?
C18_1 C19_1 H19_1 125.9 . . ?
Fe2_1 C19_1 H19_1 126.1 . . ?
C19_1 C20_1 C16_1 107.95(18) . . ?
C19_1 C20_1 Fe2_1 69.39(11) . . ?
C16_1 C20_1 Fe2_1 69.63(11) . . ?
C19_1 C20_1 H20_1 126.0 . . ?
C16_1 C20_1 H20_1 126.0 . . ?
Fe2_1 C20_1 H20_1 126.5 . . ?
C6_2 C1_2 C2_2 118.49(17) . . ?
C6_2 C1_2 B1_1 121.00(19) . . ?
C2_2 C1_2 B1_1 117.3(2) . . ?
C6_2 C1_2 B2_1 119.70(19) . . ?
C2_2 C1_2 B2_1 119.55(19) . . ?
C3_2 C2_2 C1_2 119.86(17) . . ?
C3_2 C2_2 C7_2 119.73(17) . . ?
C1_2 C2_2 C7_2 120.41(17) . . ?
C4_2 C3_2 C2_2 121.79(17) . . ?
C4_2 C3_2 H3_2 119.1 . . ?
C2_2 C3_2 H3_2 119.1 . . ?
C5_2 C4_2 C3_2 117.89(16) . . ?
C5_2 C4_2 C8_2 120.44(18) . . ?
C3_2 C4_2 C8_2 121.65(17) . . ?
C4_2 C5_2 C6_2 121.63(17) . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C5_2 C6_2 C1_2 120.28(17) . . ?
C5_2 C6_2 C9_2 119.36(16) . . ?
C1_2 C6_2 C9_2 120.36(16) . . ?
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 . . ?

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 B1_1 N2_1 C11_1 2.5(4) . . . . ?
C1_1 B1_1 N2_1 C11_1 -176.0(2) . . . . ?
C1_1 N1_1 B2_1 C1_2 -6.0(4) . . . . ?
C1_1 N1_1 B2_1 C11_1 170.1(2) . . . . ?
B2_1 N1_1 C1_1 C2_1 12.4(5) . . . . ?
B2_1 N1_1 C1_1 C5_1 -171.0(3) . . . . ?
B2_1 N1_1 C1_1 Fe1_1 113.6(3) . . . . ?
N2_1 B1_1 C1_1 C2_1 -180.0(2) . . . . ?
C1_2 B1_1 C1_1 C2_1 1.8(4) . . . . ?
N2_1 B1_1 C1_1 C5_1 6.6(5) . . . . ?
C1_2 B1_1 C1_1 C5_1 -171.6(3) . . . . ?
N2_1 B1_1 C1_1 Fe1_1 -102.3(3) . . . . ?
C1_2 B1_1 C1_1 Fe1_1 79.5(4) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.6(2) . . . . ?
N1_1 C1_1 C2_1 C3_1 177.2(3) . . . . ?
B1_1 C1_1 C2_1 C3_1 -175.43(19) . . . . ?
Fe1_1 C1_1 C2_1 C3_1 59.16(13) . . . . ?
C5_1 C1_1 C2_1 Fe1_1 -58.53(15) . . . . ?
N1_1 C1_1 C2_1 Fe1_1 118.1(4) . . . . ?
B1_1 C1_1 C2_1 Fe1_1 125.41(18) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.2(2) . . . . ?
Fe1_1 C2_1 C3_1 C4_1 59.63(13) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 -59.82(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.3(2) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 59.49(14) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 -59.82(14) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.7(2) . . . . ?
Fe1_1 C4_1 C5_1 C1_1 60.34(15) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 -59.62(14) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.8(2) . . . . ?
N1_1 C1_1 C5_1 C4_1 -178.83(19) . . . . ?
B1_1 C1_1 C5_1 C4_1 172.7(3) . . . . ?
Fe1_1 C1_1 C5_1 C4_1 -59.76(15) . . . . ?
C2_1 C1_1 C5_1 Fe1_1 58.93(14) . . . . ?
N1_1 C1_1 C5_1 Fe1_1 -119.07(18) . . . . ?
B1_1 C1_1 C5_1 Fe1_1 -127.6(4) . . . . ?
C10_1 C6_1 C7_1 C8_1 0.3(2) . . . . ?
Fe1_1 C6_1 C7_1 C8_1 -59.35(13) . . . . ?
C10_1 C6_1 C7_1 Fe1_1 59.68(14) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.3(2) . . . . ?
Fe1_1 C7_1 C8_1 C9_1 -59.33(14) . . . . ?
C6_1 C7_1 C8_1 Fe1_1 59.04(13) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.1(2) . . . . ?
Fe1_1 C8_1 C9_1 C10_1 -59.09(16) . . . . ?
C7_1 C8_1 C9_1 Fe1_1 59.24(13) . . . . ?
C8_1 C9_1 C10_1 C6_1 0.1(2) . . . . ?
Fe1_1 C9_1 C10_1 C6_1 -59.61(15) . . . . ?
C8_1 C9_1 C10_1 Fe1_1 59.67(15) . . . . ?
C7_1 C6_1 C10_1 C9_1 -0.2(2) . . . . ?
Fe1_1 C6_1 C10_1 C9_1 59.82(15) . . . . ?
C7_1 C6_1 C10_1 Fe1_1 -60.06(14) . . . . ?
B1_1 N2_1 C11_1 C12_1 -21.6(5) . . . . ?
B1_1 N2_1 C11_1 C15_1 164.0(3) . . . . ?
B1_1 N2_1 C11_1 Fe2_1 -120.8(3) . . . . ?
N1_1 B2_1 C11_1 C12_1 168.0(2) . . . . ?
C1_2 B2_1 C11_1 C12_1 -16.4(4) . . . . ?
N1_1 B2_1 C11_1 C15_1 -20.0(4) . . . . ?
C1_2 B2_1 C11_1 C15_1 155.5(3) . . . . ?
N1_1 B2_1 C11_1 Fe2_1 88.7(3) . . . . ?
C1_2 B2_1 C11_1 Fe2_1 -95.8(3) . . . . ?
C15_1 C11_1 C12_1 C13_1 -0.9(2) . . . . ?
N2_1 C11_1 C12_1 C13_1 -175.4(3) . . . . ?
B2_1 C11_1 C12_1 C13_1 173.85(18) . . . . ?
Fe2_1 C11_1 C12_1 C13_1 -59.30(14) . . . . ?
C15_1 C11_1 C12_1 Fe2_1 58.36(14) . . . . ?
N2_1 C11_1 C12_1 Fe2_1 -116.1(4) . . . . ?
B2_1 C11_1 C12_1 Fe2_1 -126.85(17) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.5(2) . . . . ?
Fe2_1 C12_1 C13_1 C14_1 -59.73(13) . . . . ?
C11_1 C12_1 C13_1 Fe2_1 60.22(14) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.2(2) . . . . ?
Fe2_1 C13_1 C14_1 C15_1 -59.69(13) . . . . ?
C12_1 C13_1 C14_1 Fe2_1 59.85(14) . . . . ?
C13_1 C14_1 C15_1 C11_1 -0.7(2) . . . . ?
Fe2_1 C14_1 C15_1 C11_1 -60.25(14) . . . . ?
C13_1 C14_1 C15_1 Fe2_1 59.50(13) . . . . ?
C12_1 C11_1 C15_1 C14_1 1.0(2) . . . . ?
N2_1 C11_1 C15_1 C14_1 177.76(18) . . . . ?
B2_1 C11_1 C15_1 C14_1 -171.0(3) . . . . ?
Fe2_1 C11_1 C15_1 C14_1 59.46(14) . . . . ?
C12_1 C11_1 C15_1 Fe2_1 -58.42(14) . . . . ?
N2_1 C11_1 C15_1 Fe2_1 118.30(18) . . . . ?
B2_1 C11_1 C15_1 Fe2_1 129.5(3) . . . . ?
C20_1 C16_1 C17_1 C18_1 0.0(2) . . . . ?
Fe2_1 C16_1 C17_1 C18_1 59.29(13) . . . . ?
C20_1 C16_1 C17_1 Fe2_1 -59.28(13) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.1(2) . . . . ?
Fe2_1 C17_1 C18_1 C19_1 59.50(13) . . . . ?
C16_1 C17_1 C18_1 Fe2_1 -59.59(13) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.1(2) . . . . ?
Fe2_1 C18_1 C19_1 C20_1 59.62(14) . . . . ?
C17_1 C18_1 C19_1 Fe2_1 -59.49(13) . . . . ?
C18_1 C19_1 C20_1 C16_1 -0.1(2) . . . . ?
Fe2_1 C19_1 C20_1 C16_1 59.16(13) . . . . ?
C18_1 C19_1 C20_1 Fe2_1 -59.29(13) . . . . ?
C17_1 C16_1 C20_1 C19_1 0.1(2) . . . . ?
Fe2_1 C16_1 C20_1 C19_1 -59.01(13) . . . . ?
C17_1 C16_1 C20_1 Fe2_1 59.09(13) . . . . ?
N2_1 B1_1 C1_2 C6_2 100.6(3) . . . . ?
C1_1 B1_1 C1_2 C6_2 -81.4(4) . . . . ?
N2_1 B1_1 C1_2 C2_2 -100.0(3) . . . . ?
C1_1 B1_1 C1_2 C2_2 78.1(4) . . . . ?
N1_1 B2_1 C1_2 C6_2 -98.6(3) . . . . ?
C11_1 B2_1 C1_2 C6_2 86.2(3) . . . . ?
N1_1 B2_1 C1_2 C2_2 98.7(3) . . . . ?
C11_1 B2_1 C1_2 C2_2 -76.5(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 2.1(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -157.8(2) . . . . ?
B2_1 C1_2 C2_2 C3_2 165.1(2) . . . . ?
C6_2 C1_2 C2_2 C7_2 -178.7(2) . . . . ?
B1_1 C1_2 C2_2 C7_2 21.3(3) . . . . ?
B2_1 C1_2 C2_2 C7_2 -15.8(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.1(3) . . . . ?
C7_2 C2_2 C3_2 C4_2 -179.3(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.8(3) . . . . ?
C2_2 C3_2 C4_2 C8_2 179.42(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.6(3) . . . . ?
C8_2 C4_2 C5_2 C6_2 -179.60(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.5(3) . . . . ?
C4_2 C5_2 C6_2 C9_2 -178.92(17) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.3(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 156.9(2) . . . . ?
B2_1 C1_2 C6_2 C5_2 -165.2(2) . . . . ?
C2_2 C1_2 C6_2 C9_2 177.04(18) . . . . ?
B1_1 C1_2 C6_2 C9_2 -23.7(3) . . . . ?
B2_1 C1_2 C6_2 C9_2 14.2(3) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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 2277971'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider Jonas Bachmann'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-24 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         'C48 H50 B2 Fe3 N2'
_chemical_formula_sum            'C48 H50 B2 Fe3 N2'
_chemical_formula_weight         844.07

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      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                   7.4462(12)
_cell_length_b                   10.701(2)
_cell_length_c                   13.3227(19)
_cell_angle_alpha                74.359(6)
_cell_angle_beta                 86.801(6)
_cell_angle_gamma                76.243(6)
_cell_volume                     992.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    1.118
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            26488
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4064
_reflns_number_gt                3745
_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       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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)+(0.0279P)²+1.1700P] 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         4064
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Fe2_1 Fe 0.58231(4) 0.22436(3) 0.04967(2) 0.01676(9) Uani 1 1 d . . . . .
C2_1 C 0.7320(3) -0.0077(2) 0.53659(17) 0.0218(4) Uani 1 1 d . . . . .
H2_1 H 0.675464 -0.076871 0.532313 0.026 Uiso 1 1 calc R U . . .
C3_1 C 0.8291(3) -0.0039(2) 0.62510(17) 0.0253(5) Uani 1 1 d . . . . .
H3_1 H 0.847487 -0.069600 0.690101 0.030 Uiso 1 1 calc R U . . .
C4_1 C 0.8927(3) 0.1155(2) 0.59838(17) 0.0244(5) Uani 1 1 d . . . . .
H4_1 H 0.960791 0.143812 0.642805 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.8374(3) 0.1861(2) 0.49352(16) 0.0202(4) Uani 1 1 d . . . . .
H5_1 H 0.864077 0.268436 0.455619 0.024 Uiso 1 1 calc R U . . .
C6_1 C 0.4814(3) 0.27038(19) 0.18675(16) 0.0175(4) Uani 1 1 d . . . . .
C7_1 C 0.4287(3) 0.38388(19) 0.09958(16) 0.0186(4) Uani 1 1 d . . . . .
H7_1 H 0.458492 0.467635 0.091126 0.022 Uiso 1 1 calc R U . . .
C8_1 C 0.3247(3) 0.3521(2) 0.02732(17) 0.0219(4) Uani 1 1 d . . . . .
H8_1 H 0.274254 0.410091 -0.037198 0.026 Uiso 1 1 calc R U . . .
C9_1 C 0.3098(3) 0.2181(2) 0.06906(18) 0.0222(4) Uani 1 1 d . . . . .
H9_1 H 0.246468 0.170803 0.037715 0.027 Uiso 1 1 calc R U . . .
C10_1 C 0.4064(3) 0.1672(2) 0.16597(17) 0.0197(4) Uani 1 1 d . . . . .
H10_1 H 0.419571 0.079339 0.210001 0.024 Uiso 1 1 calc R U . . .
C11_1 C 0.8251(3) 0.2658(2) -0.01714(18) 0.0247(5) Uani 1 1 d . . . . .
H11_1 H 0.869531 0.342879 -0.020167 0.030 Uiso 1 1 calc R U . . .
C12_1 C 0.7091(3) 0.2507(2) -0.09280(18) 0.0267(5) Uani 1 1 d . . . . .
H12_1 H 0.662368 0.316230 -0.154989 0.032 Uiso 1 1 calc R U . . .
C13_1 C 0.6757(3) 0.1199(2) -0.05870(18) 0.0259(5) Uani 1 1 d . . . . .
H13_1 H 0.603345 0.082895 -0.094248 0.031 Uiso 1 1 calc R U . . .
C14_1 C 0.7701(3) 0.0549(2) 0.03812(18) 0.0244(4) Uani 1 1 d . . . . .
H14_1 H 0.771313 -0.033275 0.078597 0.029 Uiso 1 1 calc R U . . .
C15_1 C 0.8622(3) 0.1443(2) 0.06386(18) 0.0235(4) Uani 1 1 d . . . . .
H15_1 H 0.935648 0.126309 0.124409 0.028 Uiso 1 1 calc R U . . .
Fe1_1 Fe 1.000000 0.000000 0.500000 0.01666(10) Uani 1 2 d S . P . .
N1_1 N 0.6507(2) 0.14283(16) 0.35753(14) 0.0183(3) Uani 1 1 d . . . . .
H1_1 H 0.631150 0.074112 0.339137 0.022 Uiso 1 1 calc R U . . .
C1_1 C 0.7350(3) 0.11071(19) 0.45589(16) 0.0180(4) Uani 1 1 d . . . . .
B1_1 B 0.5925(3) 0.2664(2) 0.28347(18) 0.0168(4) Uani 1 1 d . . . . .
C1_2 C 0.6194(3) 0.40295(19) 0.29984(15) 0.0167(4) Uani 1 1 d . . . . .
C2_2 C 0.4777(3) 0.4777(2) 0.34828(16) 0.0194(4) Uani 1 1 d . . . . .
C3_2 C 0.4928(3) 0.6015(2) 0.35823(17) 0.0227(4) Uani 1 1 d . . . . .
H3_2 H 0.397547 0.650400 0.392559 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.6430(3) 0.6549(2) 0.31936(17) 0.0228(4) Uani 1 1 d . . . . .
C5_2 C 0.7830(3) 0.5807(2) 0.27132(16) 0.0210(4) Uani 1 1 d . . . . .
H5_2 H 0.886915 0.615797 0.244394 0.025 Uiso 1 1 calc R U . . .
C6_2 C 0.7736(3) 0.45538(19) 0.26193(16) 0.0182(4) Uani 1 1 d . . . . .
C7_2 C 0.3083(3) 0.4267(2) 0.38921(19) 0.0274(5) Uani 1 1 d . . . . .
H7A_2 H 0.230287 0.487863 0.425651 0.041 Uiso 1 1 calc R U . . .
H7B_2 H 0.346087 0.337975 0.437663 0.041 Uiso 1 1 calc R U . . .
H7C_2 H 0.238635 0.421212 0.330917 0.041 Uiso 1 1 calc R U . . .
C8_2 C 0.6533(4) 0.7901(2) 0.3300(2) 0.0315(5) Uani 1 1 d . . . . .
H8A_2 H 0.531963 0.836047 0.349794 0.047 Uiso 1 1 calc R U . . .
H8B_2 H 0.689865 0.843107 0.263266 0.047 Uiso 1 1 calc R U . . .
H8C_2 H 0.744829 0.778741 0.383736 0.047 Uiso 1 1 calc R U . . .
C9_2 C 0.9316(3) 0.3764(2) 0.21237(18) 0.0239(4) Uani 1 1 d . . . . .
H9A_2 H 1.011577 0.434782 0.176066 0.036 Uiso 1 1 calc R U . . .
H9B_2 H 0.882586 0.340218 0.162384 0.036 Uiso 1 1 calc R U . . .
H9C_2 H 1.003333 0.302969 0.266476 0.036 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
Fe2_1 C10_1 2.033(2) . ?
Fe2_1 C9_1 2.046(2) . ?
Fe2_1 C14_1 2.047(2) . ?
Fe2_1 C13_1 2.051(2) . ?
Fe2_1 C12_1 2.052(2) . ?
Fe2_1 C15_1 2.054(2) . ?
Fe2_1 C8_1 2.058(2) . ?
Fe2_1 C11_1 2.060(2) . ?
Fe2_1 C7_1 2.0647(19) . ?
Fe2_1 C6_1 2.073(2) . ?
C2_1 C1_1 1.427(3) . ?
C2_1 C3_1 1.432(3) . ?
C2_1 Fe1_1 2.043(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.416(3) . ?
C3_1 Fe1_1 2.037(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.428(3) . ?
C4_1 Fe1_1 2.042(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C1_1 1.428(3) . ?
C5_1 Fe1_1 2.052(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.429(3) . ?
C6_1 C10_1 1.443(3) . ?
C6_1 B1_1 1.555(3) . ?
C7_1 C8_1 1.424(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.420(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.421(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C11_1 C15_1 1.427(3) . ?
C11_1 C12_1 1.428(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.427(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.424(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.421(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
Fe1_1 C1_1 2.0702(19) . ?
Fe1_1 C1_1 2.0702(19) 2_756 ?
N1_1 C1_1 1.405(3) . ?
N1_1 B1_1 1.408(3) . ?
N1_1 H1_1 0.8800 . ?
B1_1 C1_2 1.594(3) . ?
C1_2 C2_2 1.404(3) . ?
C1_2 C6_2 1.406(3) . ?
C2_2 C3_2 1.397(3) . ?
C2_2 C7_2 1.508(3) . ?
C3_2 C4_2 1.388(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.390(3) . ?
C4_2 C8_2 1.510(3) . ?
C5_2 C6_2 1.399(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.509(3) . ?
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 . ?

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
C10_1 Fe2_1 C9_1 40.78(9) . . ?
C10_1 Fe2_1 C14_1 106.74(9) . . ?
C9_1 Fe2_1 C14_1 118.35(9) . . ?
C10_1 Fe2_1 C13_1 123.15(9) . . ?
C9_1 Fe2_1 C13_1 104.62(9) . . ?
C14_1 Fe2_1 C13_1 40.66(9) . . ?
C10_1 Fe2_1 C12_1 160.11(9) . . ?
C9_1 Fe2_1 C12_1 123.11(9) . . ?
C14_1 Fe2_1 C12_1 68.37(9) . . ?
C13_1 Fe2_1 C12_1 40.71(9) . . ?
C10_1 Fe2_1 C15_1 121.31(9) . . ?
C9_1 Fe2_1 C15_1 154.59(9) . . ?
C14_1 Fe2_1 C15_1 40.54(8) . . ?
C13_1 Fe2_1 C15_1 68.35(9) . . ?
C12_1 Fe2_1 C15_1 68.33(9) . . ?
C10_1 Fe2_1 C8_1 68.34(9) . . ?
C9_1 Fe2_1 C8_1 40.49(8) . . ?
C14_1 Fe2_1 C8_1 152.97(9) . . ?
C13_1 Fe2_1 C8_1 118.21(9) . . ?
C12_1 Fe2_1 C8_1 106.76(9) . . ?
C15_1 Fe2_1 C8_1 164.51(9) . . ?
C10_1 Fe2_1 C11_1 157.33(9) . . ?
C9_1 Fe2_1 C11_1 161.47(9) . . ?
C14_1 Fe2_1 C11_1 68.29(9) . . ?
C13_1 Fe2_1 C11_1 68.41(9) . . ?
C12_1 Fe2_1 C11_1 40.64(9) . . ?
C15_1 Fe2_1 C11_1 40.60(9) . . ?
C8_1 Fe2_1 C11_1 126.30(9) . . ?
C10_1 Fe2_1 C7_1 67.98(8) . . ?
C9_1 Fe2_1 C7_1 67.92(8) . . ?
C14_1 Fe2_1 C7_1 164.45(9) . . ?
C13_1 Fe2_1 C7_1 154.57(9) . . ?
C12_1 Fe2_1 C7_1 121.62(9) . . ?
C15_1 Fe2_1 C7_1 128.55(8) . . ?
C8_1 Fe2_1 C7_1 40.42(8) . . ?
C11_1 Fe2_1 C7_1 110.59(8) . . ?
C10_1 Fe2_1 C6_1 41.14(7) . . ?
C9_1 Fe2_1 C6_1 68.98(8) . . ?
C14_1 Fe2_1 C6_1 126.12(9) . . ?
C13_1 Fe2_1 C6_1 161.80(9) . . ?
C12_1 Fe2_1 C6_1 156.93(8) . . ?
C15_1 Fe2_1 C6_1 109.73(8) . . ?
C8_1 Fe2_1 C6_1 68.66(8) . . ?
C11_1 Fe2_1 C6_1 122.76(8) . . ?
C7_1 Fe2_1 C6_1 40.40(8) . . ?
C1_1 C2_1 C3_1 108.05(19) . . ?
C1_1 C2_1 Fe1_1 70.71(11) . . ?
C3_1 C2_1 Fe1_1 69.24(12) . . ?
C1_1 C2_1 H2_1 126.0 . . ?
C3_1 C2_1 H2_1 126.0 . . ?
Fe1_1 C2_1 H2_1 125.7 . . ?
C4_1 C3_1 C2_1 107.74(19) . . ?
C4_1 C3_1 Fe1_1 69.87(12) . . ?
C2_1 C3_1 Fe1_1 69.68(12) . . ?
C4_1 C3_1 H3_1 126.1 . . ?
C2_1 C3_1 H3_1 126.1 . . ?
Fe1_1 C3_1 H3_1 125.9 . . ?
C3_1 C4_1 C5_1 108.61(19) . . ?
C3_1 C4_1 Fe1_1 69.50(12) . . ?
C5_1 C4_1 Fe1_1 69.96(12) . . ?
C3_1 C4_1 H4_1 125.7 . . ?
C5_1 C4_1 H4_1 125.7 . . ?
Fe1_1 C4_1 H4_1 126.4 . . ?
C1_1 C5_1 C4_1 107.68(18) . . ?
C1_1 C5_1 Fe1_1 70.42(11) . . ?
C4_1 C5_1 Fe1_1 69.21(12) . . ?
C1_1 C5_1 H5_1 126.2 . . ?
C4_1 C5_1 H5_1 126.2 . . ?
Fe1_1 C5_1 H5_1 125.8 . . ?
C7_1 C6_1 C10_1 105.80(17) . . ?
C7_1 C6_1 B1_1 125.07(17) . . ?
C10_1 C6_1 B1_1 129.11(18) . . ?
C7_1 C6_1 Fe2_1 69.48(11) . . ?
C10_1 C6_1 Fe2_1 67.94(11) . . ?
B1_1 C6_1 Fe2_1 128.25(14) . . ?
C8_1 C7_1 C6_1 109.51(18) . . ?
C8_1 C7_1 Fe2_1 69.53(11) . . ?
C6_1 C7_1 Fe2_1 70.12(11) . . ?
C8_1 C7_1 H7_1 125.2 . . ?
C6_1 C7_1 H7_1 125.2 . . ?
Fe2_1 C7_1 H7_1 126.7 . . ?
C9_1 C8_1 C7_1 107.69(19) . . ?
C9_1 C8_1 Fe2_1 69.30(12) . . ?
C7_1 C8_1 Fe2_1 70.05(11) . . ?
C9_1 C8_1 H8_1 126.2 . . ?
C7_1 C8_1 H8_1 126.2 . . ?
Fe2_1 C8_1 H8_1 126.1 . . ?
C8_1 C9_1 C10_1 107.97(17) . . ?
C8_1 C9_1 Fe2_1 70.22(11) . . ?
C10_1 C9_1 Fe2_1 69.14(11) . . ?
C8_1 C9_1 H9_1 126.0 . . ?
C10_1 C9_1 H9_1 126.0 . . ?
Fe2_1 C9_1 H9_1 126.2 . . ?
C9_1 C10_1 C6_1 109.04(18) . . ?
C9_1 C10_1 Fe2_1 70.08(12) . . ?
C6_1 C10_1 Fe2_1 70.92(11) . . ?
C9_1 C10_1 H10_1 125.5 . . ?
C6_1 C10_1 H10_1 125.5 . . ?
Fe2_1 C10_1 H10_1 125.1 . . ?
C15_1 C11_1 C12_1 107.74(19) . . ?
C15_1 C11_1 Fe2_1 69.48(12) . . ?
C12_1 C11_1 Fe2_1 69.38(12) . . ?
C15_1 C11_1 H11_1 126.1 . . ?
C12_1 C11_1 H11_1 126.1 . . ?
Fe2_1 C11_1 H11_1 126.6 . . ?
C13_1 C12_1 C11_1 108.1(2) . . ?
C13_1 C12_1 Fe2_1 69.59(13) . . ?
C11_1 C12_1 Fe2_1 69.99(13) . . ?
C13_1 C12_1 H12_1 126.0 . . ?
C11_1 C12_1 H12_1 126.0 . . ?
Fe2_1 C12_1 H12_1 126.0 . . ?
C14_1 C13_1 C12_1 107.78(19) . . ?
C14_1 C13_1 Fe2_1 69.52(12) . . ?
C12_1 C13_1 Fe2_1 69.70(12) . . ?
C14_1 C13_1 H13_1 126.1 . . ?
C12_1 C13_1 H13_1 126.1 . . ?
Fe2_1 C13_1 H13_1 126.2 . . ?
C15_1 C14_1 C13_1 108.32(19) . . ?
C15_1 C14_1 Fe2_1 70.02(12) . . ?
C13_1 C14_1 Fe2_1 69.82(12) . . ?
C15_1 C14_1 H14_1 125.8 . . ?
C13_1 C14_1 H14_1 125.8 . . ?
Fe2_1 C14_1 H14_1 125.9 . . ?
C14_1 C15_1 C11_1 108.07(19) . . ?
C14_1 C15_1 Fe2_1 69.44(12) . . ?
C11_1 C15_1 Fe2_1 69.92(12) . . ?
C14_1 C15_1 H15_1 126.0 . . ?
C11_1 C15_1 H15_1 126.0 . . ?
Fe2_1 C15_1 H15_1 126.2 . . ?
C3_1 Fe1_1 C3_1 180.0 2_756 . ?
C3_1 Fe1_1 C4_1 139.37(9) 2_756 . ?
C3_1 Fe1_1 C4_1 40.63(9) . . ?
C3_1 Fe1_1 C4_1 40.63(9) 2_756 2_756 ?
C3_1 Fe1_1 C4_1 139.37(9) . 2_756 ?
C4_1 Fe1_1 C4_1 180.0 . 2_756 ?
C3_1 Fe1_1 C2_1 138.92(9) 2_756 . ?
C3_1 Fe1_1 C2_1 41.08(9) . . ?
C4_1 Fe1_1 C2_1 68.54(9) . . ?
C4_1 Fe1_1 C2_1 111.46(9) 2_756 . ?
C3_1 Fe1_1 C2_1 41.08(9) 2_756 2_756 ?
C3_1 Fe1_1 C2_1 138.92(9) . 2_756 ?
C4_1 Fe1_1 C2_1 111.46(9) . 2_756 ?
C4_1 Fe1_1 C2_1 68.54(9) 2_756 2_756 ?
C2_1 Fe1_1 C2_1 180.0 . 2_756 ?
C3_1 Fe1_1 C5_1 111.21(9) 2_756 . ?
C3_1 Fe1_1 C5_1 68.79(9) . . ?
C4_1 Fe1_1 C5_1 40.82(8) . . ?
C4_1 Fe1_1 C5_1 139.18(8) 2_756 . ?
C2_1 Fe1_1 C5_1 68.61(8) . . ?
C2_1 Fe1_1 C5_1 111.38(8) 2_756 . ?
C3_1 Fe1_1 C5_1 68.79(9) 2_756 2_756 ?
C3_1 Fe1_1 C5_1 111.21(9) . 2_756 ?
C4_1 Fe1_1 C5_1 139.17(8) . 2_756 ?
C4_1 Fe1_1 C5_1 40.82(8) 2_756 2_756 ?
C2_1 Fe1_1 C5_1 111.38(8) . 2_756 ?
C2_1 Fe1_1 C5_1 68.62(8) 2_756 2_756 ?
C5_1 Fe1_1 C5_1 180.0 . 2_756 ?
C3_1 Fe1_1 C1_1 111.44(8) 2_756 . ?
C3_1 Fe1_1 C1_1 68.56(8) . . ?
C4_1 Fe1_1 C1_1 68.20(8) . . ?
C4_1 Fe1_1 C1_1 111.80(8) 2_756 . ?
C2_1 Fe1_1 C1_1 40.60(8) . . ?
C2_1 Fe1_1 C1_1 139.40(8) 2_756 . ?
C5_1 Fe1_1 C1_1 40.52(8) . . ?
C5_1 Fe1_1 C1_1 139.48(8) 2_756 . ?
C3_1 Fe1_1 C1_1 68.56(8) 2_756 2_756 ?
C3_1 Fe1_1 C1_1 111.44(8) . 2_756 ?
C4_1 Fe1_1 C1_1 111.80(8) . 2_756 ?
C4_1 Fe1_1 C1_1 68.20(8) 2_756 2_756 ?
C2_1 Fe1_1 C1_1 139.40(8) . 2_756 ?
C2_1 Fe1_1 C1_1 40.60(8) 2_756 2_756 ?
C5_1 Fe1_1 C1_1 139.48(8) . 2_756 ?
C5_1 Fe1_1 C1_1 40.52(8) 2_756 2_756 ?
C1_1 Fe1_1 C1_1 180.0 . 2_756 ?
C1_1 N1_1 B1_1 130.88(17) . . ?
C1_1 N1_1 H1_1 114.6 . . ?
B1_1 N1_1 H1_1 114.6 . . ?
N1_1 C1_1 C2_1 124.36(18) . . ?
N1_1 C1_1 C5_1 127.74(18) . . ?
C2_1 C1_1 C5_1 107.90(18) . . ?
N1_1 C1_1 Fe1_1 127.44(14) . . ?
C2_1 C1_1 Fe1_1 68.68(11) . . ?
C5_1 C1_1 Fe1_1 69.06(11) . . ?
N1_1 B1_1 C6_1 118.03(18) . . ?
N1_1 B1_1 C1_2 122.79(18) . . ?
C6_1 B1_1 C1_2 118.94(17) . . ?
C2_2 C1_2 C6_2 118.80(18) . . ?
C2_2 C1_2 B1_1 118.44(17) . . ?
C6_2 C1_2 B1_1 122.63(17) . . ?
C3_2 C2_2 C1_2 119.68(19) . . ?
C3_2 C2_2 C7_2 119.40(18) . . ?
C1_2 C2_2 C7_2 120.91(18) . . ?
C4_2 C3_2 C2_2 121.85(19) . . ?
C4_2 C3_2 H3_2 119.1 . . ?
C2_2 C3_2 H3_2 119.1 . . ?
C3_2 C4_2 C5_2 118.33(18) . . ?
C3_2 C4_2 C8_2 120.4(2) . . ?
C5_2 C4_2 C8_2 121.2(2) . . ?
C4_2 C5_2 C6_2 121.16(19) . . ?
C4_2 C5_2 H5_2 119.4 . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C5_2 C6_2 C1_2 120.16(18) . . ?
C5_2 C6_2 C9_2 119.34(18) . . ?
C1_2 C6_2 C9_2 120.50(17) . . ?
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 . . ?

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 C2_1 C3_1 C4_1 -0.6(2) . . . . ?
Fe1_1 C2_1 C3_1 C4_1 59.75(14) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 -60.33(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.4(2) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 59.22(14) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 -59.63(14) . . . . ?
C3_1 C4_1 C5_1 C1_1 1.3(2) . . . . ?
Fe1_1 C4_1 C5_1 C1_1 60.18(13) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 -58.93(14) . . . . ?
C10_1 C6_1 C7_1 C8_1 0.0(2) . . . . ?
B1_1 C6_1 C7_1 C8_1 -178.49(18) . . . . ?
Fe2_1 C6_1 C7_1 C8_1 58.50(14) . . . . ?
C10_1 C6_1 C7_1 Fe2_1 -58.48(13) . . . . ?
B1_1 C6_1 C7_1 Fe2_1 123.01(19) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.4(2) . . . . ?
Fe2_1 C7_1 C8_1 C9_1 59.30(14) . . . . ?
C6_1 C7_1 C8_1 Fe2_1 -58.85(14) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.7(2) . . . . ?
Fe2_1 C8_1 C9_1 C10_1 59.04(14) . . . . ?
C7_1 C8_1 C9_1 Fe2_1 -59.78(14) . . . . ?
C8_1 C9_1 C10_1 C6_1 0.8(2) . . . . ?
Fe2_1 C9_1 C10_1 C6_1 60.47(14) . . . . ?
C8_1 C9_1 C10_1 Fe2_1 -59.71(14) . . . . ?
C7_1 C6_1 C10_1 C9_1 -0.5(2) . . . . ?
B1_1 C6_1 C10_1 C9_1 177.95(19) . . . . ?
Fe2_1 C6_1 C10_1 C9_1 -59.96(14) . . . . ?
C7_1 C6_1 C10_1 Fe2_1 59.48(13) . . . . ?
B1_1 C6_1 C10_1 Fe2_1 -122.1(2) . . . . ?
C15_1 C11_1 C12_1 C13_1 -0.3(2) . . . . ?
Fe2_1 C11_1 C12_1 C13_1 -59.38(15) . . . . ?
C15_1 C11_1 C12_1 Fe2_1 59.10(14) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.3(2) . . . . ?
Fe2_1 C12_1 C13_1 C14_1 -59.31(15) . . . . ?
C11_1 C12_1 C13_1 Fe2_1 59.63(15) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.2(2) . . . . ?
Fe2_1 C13_1 C14_1 C15_1 -59.65(14) . . . . ?
C12_1 C13_1 C14_1 Fe2_1 59.42(15) . . . . ?
C13_1 C14_1 C15_1 C11_1 0.1(2) . . . . ?
Fe2_1 C14_1 C15_1 C11_1 -59.47(14) . . . . ?
C13_1 C14_1 C15_1 Fe2_1 59.53(15) . . . . ?
C12_1 C11_1 C15_1 C14_1 0.1(2) . . . . ?
Fe2_1 C11_1 C15_1 C14_1 59.17(14) . . . . ?
C12_1 C11_1 C15_1 Fe2_1 -59.03(15) . . . . ?
B1_1 N1_1 C1_1 C2_1 158.2(2) . . . . ?
B1_1 N1_1 C1_1 C5_1 -22.2(3) . . . . ?
B1_1 N1_1 C1_1 Fe1_1 -113.5(2) . . . . ?
C3_1 C2_1 C1_1 N1_1 -179.01(17) . . . . ?
Fe1_1 C2_1 C1_1 N1_1 121.59(19) . . . . ?
C3_1 C2_1 C1_1 C5_1 1.4(2) . . . . ?
Fe1_1 C2_1 C1_1 C5_1 -58.05(13) . . . . ?
C3_1 C2_1 C1_1 Fe1_1 59.40(14) . . . . ?
C4_1 C5_1 C1_1 N1_1 178.78(18) . . . . ?
Fe1_1 C5_1 C1_1 N1_1 -121.8(2) . . . . ?
C4_1 C5_1 C1_1 C2_1 -1.6(2) . . . . ?
Fe1_1 C5_1 C1_1 C2_1 57.82(13) . . . . ?
C4_1 C5_1 C1_1 Fe1_1 -59.42(13) . . . . ?
C1_1 N1_1 B1_1 C6_1 -172.72(18) . . . . ?
C1_1 N1_1 B1_1 C1_2 1.6(3) . . . . ?
C7_1 C6_1 B1_1 N1_1 -173.23(18) . . . . ?
C10_1 C6_1 B1_1 N1_1 8.6(3) . . . . ?
Fe2_1 C6_1 B1_1 N1_1 -82.8(2) . . . . ?
C7_1 C6_1 B1_1 C1_2 12.3(3) . . . . ?
C10_1 C6_1 B1_1 C1_2 -165.89(19) . . . . ?
Fe2_1 C6_1 B1_1 C1_2 102.7(2) . . . . ?
N1_1 B1_1 C1_2 C2_2 -90.6(2) . . . . ?
C6_1 B1_1 C1_2 C2_2 83.7(2) . . . . ?
N1_1 B1_1 C1_2 C6_2 93.5(3) . . . . ?
C6_1 B1_1 C1_2 C6_2 -92.2(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.3(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -176.32(18) . . . . ?
C6_2 C1_2 C2_2 C7_2 179.31(19) . . . . ?
B1_1 C1_2 C2_2 C7_2 3.3(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.4(3) . . . . ?
C7_2 C2_2 C3_2 C4_2 -178.1(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.3(3) . . . . ?
C2_2 C3_2 C4_2 C8_2 179.0(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.1(3) . . . . ?
C8_2 C4_2 C5_2 C6_2 179.7(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.0(3) . . . . ?
C4_2 C5_2 C6_2 C9_2 -178.00(19) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.9(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 174.94(19) . . . . ?
C2_2 C1_2 C6_2 C9_2 178.09(18) . . . . ?
B1_1 C1_2 C6_2 C9_2 -6.0(3) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_cmpd_6
_database_code_depnum_ccdc_archive 'CCDC 2277970'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider Jonas Bachmann'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4k (K.Radacki, 2005-23)'
_audit_creation_date             2023-07-04
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C48 H50 B2 Fe3 N2'
_chemical_formula_sum            'C48 H50 B2 Fe3 N2'
_chemical_formula_weight         844.07
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                   21.066(11)
_cell_length_b                   7.861(4)
_cell_length_c                   24.097(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.11(3)
_cell_angle_gamma                90
_cell_volume                     3975(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.73
_cell_special_details            
;
 Uncertainties of the unit cell parameters were calculated as standard 
 deviations of 32 cells obtained from a subset of all reflections. These sets 
 of refelctions were selected using the Monte Carlo method.
;

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4775
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   
;
 Incident beam scaling, empirical absorption correction using spherical 
 harmonics, and outlier rejection was employed as implemented in SADABS. 
 Additional spherical absorption correction with mu*r value set to 0.2 was 
 applied.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 700).
;
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.847
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Nonius FR-591'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
;
 Sparks R.A., Computational Crystallography p1-18 (Clarendon Press, 1982)
;
_diffrn_orient_matrix_UB_11      0.0207803
_diffrn_orient_matrix_UB_12      -0.0518488
_diffrn_orient_matrix_UB_13      -0.0318262
_diffrn_orient_matrix_UB_21      -0.0333791
_diffrn_orient_matrix_UB_22      -0.0911975
_diffrn_orient_matrix_UB_23      -0.0033120
_diffrn_orient_matrix_UB_31      -0.0271282
_diffrn_orient_matrix_UB_32      0.0724951
_diffrn_orient_matrix_UB_33      -0.0269287
_diffrn_detector                 CCD
_diffrn_detector_type            Apex2
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            57228
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.231
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_standards_number         0
_reflns_number_total             7838
_reflns_number_gt                6257
_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.
 The crystal had additional smaller, slightly tilted domains. As twin 
 integration did not succeed due to strong overlap, the integration 
 box size was reduced and fixed. Still, systematic artefacts are the reason
 for a higher residual electron density.
;

_computing_data_collection       'BIS 2011.8 / APEX4 ver. 2021.10 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.40B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.40B (Bruker AXS)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_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          
;
 Some reflections were removed from refinement as outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0531P)²+31.4465P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7838
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.134
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.69203(4) 0.47509(10) 0.63604(3) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.6253(2) 0.4813(6) 0.7909(2) 0.0223(11) Uani 1 1 d . . . . .
H1 H 0.659209 0.547120 0.791976 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6240(3) 0.5543(7) 0.6881(2) 0.0188(12) Uani 1 1 d . . . . .
B1 B 0.5966(3) 0.4530(8) 0.7372(3) 0.0204(14) Uani 1 1 d . . . . .
N2 N 0.7405(3) 0.4731(6) 0.4776(2) 0.0239(11) Uani 1 1 d . . . . .
H2 H 0.765200 0.541241 0.498904 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5999(3) 0.5580(8) 0.6308(3) 0.0222(13) Uani 1 1 d . . . . .
H2A H 0.564378 0.494802 0.615031 0.027 Uiso 1 1 calc R U . . .
B2 B 0.7053(3) 0.3565(8) 0.5071(3) 0.0205(15) Uani 1 1 d . . . . .
C3 C 0.6376(3) 0.6717(8) 0.6009(3) 0.0225(13) Uani 1 1 d . . . . .
H3 H 0.630694 0.698786 0.562407 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6870(3) 0.7366(8) 0.6389(3) 0.0248(14) Uani 1 1 d . . . . .
H4 H 0.719144 0.814294 0.630224 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6800(3) 0.6655(7) 0.6924(3) 0.0208(13) Uani 1 1 d . . . . .
H5 H 0.707173 0.686576 0.725333 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7246(3) 0.2393(7) 0.6630(3) 0.0206(13) Uani 1 1 d . . . . .
H6 H 0.713332 0.180302 0.695106 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7769(3) 0.3575(8) 0.6608(3) 0.0240(14) Uani 1 1 d . . . . .
H7 H 0.806183 0.389834 0.691222 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7766(3) 0.4169(8) 0.6051(3) 0.0216(13) Uani 1 1 d . . . . .
H8 H 0.805812 0.496686 0.592120 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7249(3) 0.3365(7) 0.5711(2) 0.0184(12) Uani 1 1 d . . . . .
C10 C 0.6933(3) 0.2274(7) 0.6084(2) 0.0195(13) Uani 1 1 d . . . . .
H10 H 0.657144 0.158361 0.598058 0.023 Uiso 1 1 calc R U . . .
Fe1_2 Fe 0.55420(4) 0.54169(12) 0.89870(4) 0.0245(2) Uani 1 1 d . . . . .
C1_2 C 0.6104(3) 0.4243(8) 0.8442(3) 0.0232(13) Uani 1 1 d . . . . .
C2_2 C 0.5609(3) 0.3116(8) 0.8583(3) 0.0245(14) Uani 1 1 d . . . . .
H2_2 H 0.529047 0.261401 0.833130 0.029 Uiso 1 1 calc R U . . .
C3_2 C 0.5684(3) 0.2889(8) 0.9171(3) 0.0271(15) Uani 1 1 d . . . . .
H3_2 H 0.542291 0.218944 0.937725 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.6208(3) 0.3865(9) 0.9400(3) 0.0318(16) Uani 1 1 d . . . . .
H4_2 H 0.635507 0.394354 0.978368 0.038 Uiso 1 1 calc R U . . .
C5_2 C 0.6477(3) 0.4714(8) 0.8948(3) 0.0242(13) Uani 1 1 d . . . . .
H5_2 H 0.683491 0.545259 0.897826 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.5186(4) 0.7555(10) 0.8595(3) 0.0402(18) Uani 1 1 d . . . . .
H6_2 H 0.529030 0.794897 0.824221 0.048 Uiso 1 1 calc R U . . .
C7_2 C 0.4684(4) 0.6444(10) 0.8685(3) 0.0366(17) Uani 1 1 d . . . . .
H7_2 H 0.439143 0.595302 0.840732 0.044 Uiso 1 1 calc R U . . .
C8_2 C 0.4694(3) 0.6191(9) 0.9266(3) 0.0338(16) Uani 1 1 d . . . . .
H8_2 H 0.440493 0.549860 0.944531 0.041 Uiso 1 1 calc R U . . .
C9_2 C 0.5204(4) 0.7132(10) 0.9539(3) 0.0373(18) Uani 1 1 d . . . . .
H9_2 H 0.531809 0.717945 0.992877 0.045 Uiso 1 1 calc R U . . .
C10_2 C 0.5512(3) 0.7996(9) 0.9117(4) 0.0388(19) Uani 1 1 d . . . . .
H10_2 H 0.586969 0.873161 0.917379 0.047 Uiso 1 1 calc R U . . .
Fe1_3 Fe 0.81033(4) 0.39793(12) 0.37271(4) 0.0252(2) Uani 1 1 d . . . . .
C1_3 C 0.7432(3) 0.4999(8) 0.4200(3) 0.0285(15) Uani 1 1 d . . . . .
C2_3 C 0.7137(3) 0.4063(9) 0.3745(3) 0.0273(14) Uani 1 1 d . . . . .
H2_3 H 0.686184 0.311405 0.377144 0.033 Uiso 1 1 calc R U . . .
C3_3 C 0.7322(3) 0.4782(10) 0.3241(3) 0.0352(17) Uani 1 1 d . . . . .
H3_3 H 0.718901 0.440202 0.287416 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.7740(4) 0.6173(9) 0.3382(3) 0.0371(18) Uani 1 1 d . . . . .
H4_3 H 0.793551 0.687771 0.312624 0.045 Uiso 1 1 calc R U . . .
C5_3 C 0.7816(3) 0.6323(8) 0.3971(3) 0.0309(16) Uani 1 1 d . . . . .
H5_3 H 0.807020 0.714076 0.417797 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.8622(4) 0.2417(10) 0.4257(3) 0.0408(19) Uani 1 1 d . . . . .
H6_3 H 0.854978 0.222918 0.463571 0.049 Uiso 1 1 calc R U . . .
C7_3 C 0.8349(4) 0.1488(10) 0.3795(4) 0.045(2) Uani 1 1 d . . . . .
H7_3 H 0.806403 0.055600 0.380995 0.054 Uiso 1 1 calc R U . . .
C8_3 C 0.8574(4) 0.2184(11) 0.3301(4) 0.048(2) Uani 1 1 d . . . . .
H8_3 H 0.846560 0.180337 0.293100 0.057 Uiso 1 1 calc R U . . .
C9_3 C 0.8988(4) 0.3543(11) 0.3465(3) 0.043(2) Uani 1 1 d . . . . .
H9_3 H 0.920609 0.424112 0.322221 0.052 Uiso 1 1 calc R U . . .
C10_3 C 0.9024(3) 0.3687(11) 0.4054(4) 0.0422(19) Uani 1 1 d . . . . .
H10_3 H 0.927265 0.448897 0.427404 0.051 Uiso 1 1 calc R U . . .
C1_4 C 0.5349(3) 0.3361(7) 0.7244(2) 0.0194(12) Uani 1 1 d . . . . .
C2_4 C 0.5370(3) 0.1558(8) 0.7286(3) 0.0216(13) Uani 1 1 d . . . . .
C3_4 C 0.4813(3) 0.0603(7) 0.7178(3) 0.0248(14) Uani 1 1 d . . . . .
H3_4 H 0.483587 -0.059776 0.722036 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.4228(3) 0.1332(8) 0.7012(3) 0.0231(13) Uani 1 1 d . . . . .
C5_4 C 0.4204(3) 0.3114(8) 0.6963(3) 0.0213(13) Uani 1 1 d . . . . .
H5_4 H 0.381100 0.365420 0.684865 0.026 Uiso 1 1 calc R U . . .
C6_4 C 0.4753(3) 0.4101(7) 0.7081(3) 0.0206(13) Uani 1 1 d . . . . .
C7_4 C 0.5984(3) 0.0633(8) 0.7444(3) 0.0293(15) Uani 1 1 d . . . . .
H7A_4 H 0.589878 -0.037340 0.766593 0.044 Uiso 1 1 calc R U . . .
H7B_4 H 0.627918 0.138834 0.766337 0.044 Uiso 1 1 calc R U . . .
H7C_4 H 0.617418 0.027924 0.710584 0.044 Uiso 1 1 calc R U . . .
C8_4 C 0.3628(3) 0.0279(8) 0.6904(3) 0.0292(15) Uani 1 1 d . . . . .
H8A_4 H 0.371227 -0.068895 0.666455 0.044 Uiso 1 1 calc R U . . .
H8B_4 H 0.328866 0.098321 0.671777 0.044 Uiso 1 1 calc R U . . .
H8C_4 H 0.349398 -0.013956 0.725811 0.044 Uiso 1 1 calc R U . . .
C9_4 C 0.4669(3) 0.6031(8) 0.7055(3) 0.0257(14) Uani 1 1 d . . . . .
H9A_4 H 0.451333 0.636773 0.667585 0.039 Uiso 1 1 calc R U . . .
H9B_4 H 0.507985 0.658325 0.715906 0.039 Uiso 1 1 calc R U . . .
H9C_4 H 0.436091 0.638087 0.731468 0.039 Uiso 1 1 calc R U . . .
C1_5 C 0.6486(3) 0.2439(7) 0.4783(2) 0.0183(12) Uani 1 1 d . . . . .
C2_5 C 0.6551(3) 0.0632(7) 0.4749(2) 0.0214(13) Uani 1 1 d . . . . .
C3_5 C 0.6032(3) -0.0356(8) 0.4542(2) 0.0222(13) Uani 1 1 d . . . . .
H3_5 H 0.608838 -0.155242 0.451841 0.027 Uiso 1 1 calc R U . . .
C4_5 C 0.5433(3) 0.0325(8) 0.4366(3) 0.0241(13) Uani 1 1 d . . . . .
C5_5 C 0.5383(3) 0.2107(8) 0.4390(3) 0.0235(13) Uani 1 1 d . . . . .
H5_5 H 0.498812 0.262676 0.426647 0.028 Uiso 1 1 calc R U . . .
C6_5 C 0.5891(3) 0.3135(7) 0.4589(2) 0.0218(13) Uani 1 1 d . . . . .
C7_5 C 0.7183(3) -0.0215(8) 0.4920(3) 0.0269(14) Uani 1 1 d . . . . .
H7A_5 H 0.753148 0.053652 0.483214 0.040 Uiso 1 1 calc R U . . .
H7B_5 H 0.721057 -0.128950 0.471697 0.040 Uiso 1 1 calc R U . . .
H7C_5 H 0.721646 -0.044221 0.532127 0.040 Uiso 1 1 calc R U . . .
C8_5 C 0.4869(3) -0.0774(8) 0.4177(3) 0.0282(15) Uani 1 1 d . . . . .
H8A_5 H 0.501044 -0.173039 0.395783 0.042 Uiso 1 1 calc R U . . .
H8B_5 H 0.455596 -0.009710 0.394605 0.042 Uiso 1 1 calc R U . . .
H8C_5 H 0.467328 -0.120767 0.450233 0.042 Uiso 1 1 calc R U . . .
C9_5 C 0.5792(3) 0.5050(8) 0.4580(3) 0.0278(15) Uani 1 1 d . . . . .
H9A_5 H 0.564339 0.541232 0.420126 0.042 Uiso 1 1 calc R U . . .
H9B_5 H 0.619500 0.562036 0.469785 0.042 Uiso 1 1 calc R U . . .
H9C_5 H 0.547220 0.535337 0.483480 0.042 Uiso 1 1 calc R U . . .


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 C2 2.040(6) . ?
Fe1 C8 2.045(6) . ?
Fe1 C5 2.052(6) . ?
Fe1 C7 2.053(6) . ?
Fe1 C10 2.059(6) . ?
Fe1 C4 2.060(6) . ?
Fe1 C3 2.061(6) . ?
Fe1 C6 2.062(6) . ?
Fe1 C9 2.075(6) . ?
Fe1 C1 2.082(6) . ?
N1 B1 1.397(9) . ?
N1 C1_2 1.421(8) . ?
N1 H1 0.8800 . ?
C1 C2 1.426(9) . ?
C1 C5 1.465(8) . ?
C1 B1 1.579(9) . ?
B1 C1_4 1.600(9) . ?
N2 C1_3 1.409(8) . ?
N2 B2 1.411(9) . ?
N2 H2 0.8800 . ?
C2 C3 1.431(9) . ?
C2 H2A 0.9500 . ?
B2 C9 1.568(9) . ?
B2 C1_5 1.594(9) . ?
C3 C4 1.419(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.421(8) . ?
C6 C7 1.445(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.449(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.447(8) . ?
C10 H10 0.9500 . ?
Fe1_2 C6_2 2.038(8) . ?
Fe1_2 C4_2 2.049(7) . ?
Fe1_2 C3_2 2.052(7) . ?
Fe1_2 C7_2 2.053(8) . ?
Fe1_2 C10_2 2.054(7) . ?
Fe1_2 C5_2 2.055(7) . ?
Fe1_2 C8_2 2.056(7) . ?
Fe1_2 C1_2 2.063(6) . ?
Fe1_2 C2_2 2.065(6) . ?
Fe1_2 C9_2 2.065(7) . ?
C1_2 C2_2 1.432(8) . ?
C1_2 C5_2 1.439(9) . ?
C2_2 C3_2 1.421(9) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.415(10) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.436(9) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.403(11) . ?
C6_2 C10_2 1.420(11) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.411(10) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.416(10) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.427(11) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
Fe1_3 C6_3 2.021(7) . ?
Fe1_3 C7_3 2.029(7) . ?
Fe1_3 C4_3 2.033(7) . ?
Fe1_3 C3_3 2.035(7) . ?
Fe1_3 C10_3 2.041(8) . ?
Fe1_3 C2_3 2.041(7) . ?
Fe1_3 C5_3 2.042(7) . ?
Fe1_3 C9_3 2.050(7) . ?
Fe1_3 C8_3 2.052(8) . ?
Fe1_3 C1_3 2.056(6) . ?
C1_3 C2_3 1.418(10) . ?
C1_3 C5_3 1.456(9) . ?
C2_3 C3_3 1.425(9) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.427(11) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.417(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.409(12) . ?
C6_3 C10_3 1.425(11) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.429(11) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.413(13) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.419(11) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C1_4 C6_4 1.407(9) . ?
C1_4 C2_4 1.422(8) . ?
C2_4 C3_4 1.399(9) . ?
C2_4 C7_4 1.503(9) . ?
C3_4 C4_4 1.384(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.406(9) . ?
C4_4 C8_4 1.515(9) . ?
C5_4 C6_4 1.400(9) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.529(8) . ?
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 . ?
C1_5 C6_5 1.409(9) . ?
C1_5 C2_5 1.430(8) . ?
C2_5 C3_5 1.397(9) . ?
C2_5 C7_5 1.512(9) . ?
C3_5 C4_5 1.402(9) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.406(9) . ?
C4_5 C8_5 1.506(9) . ?
C5_5 C6_5 1.393(9) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.520(8) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 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
C2 Fe1 C8 154.7(3) . . ?
C2 Fe1 C5 68.6(3) . . ?
C8 Fe1 C5 124.6(2) . . ?
C2 Fe1 C7 163.8(3) . . ?
C8 Fe1 C7 40.6(2) . . ?
C5 Fe1 C7 106.9(3) . . ?
C2 Fe1 C10 108.8(3) . . ?
C8 Fe1 C10 68.5(2) . . ?
C5 Fe1 C10 155.5(2) . . ?
C7 Fe1 C10 68.4(2) . . ?
C2 Fe1 C4 68.4(3) . . ?
C8 Fe1 C4 106.6(3) . . ?
C5 Fe1 C4 40.5(2) . . ?
C7 Fe1 C4 119.1(3) . . ?
C10 Fe1 C4 163.2(3) . . ?
C2 Fe1 C3 40.9(2) . . ?
C8 Fe1 C3 119.3(3) . . ?
C5 Fe1 C3 68.2(3) . . ?
C7 Fe1 C3 153.5(3) . . ?
C10 Fe1 C3 126.8(2) . . ?
C4 Fe1 C3 40.3(3) . . ?
C2 Fe1 C6 126.5(2) . . ?
C8 Fe1 C6 68.7(2) . . ?
C5 Fe1 C6 120.3(2) . . ?
C7 Fe1 C6 41.1(2) . . ?
C10 Fe1 C6 40.4(2) . . ?
C4 Fe1 C6 154.6(3) . . ?
C3 Fe1 C6 164.0(3) . . ?
C2 Fe1 C9 120.0(2) . . ?
C8 Fe1 C9 41.2(2) . . ?
C5 Fe1 C9 162.0(2) . . ?
C7 Fe1 C9 69.1(2) . . ?
C10 Fe1 C9 41.0(2) . . ?
C4 Fe1 C9 124.9(2) . . ?
C3 Fe1 C9 107.1(2) . . ?
C6 Fe1 C9 69.0(2) . . ?
C2 Fe1 C1 40.5(2) . . ?
C8 Fe1 C1 163.0(2) . . ?
C5 Fe1 C1 41.5(2) . . ?
C7 Fe1 C1 126.0(2) . . ?
C10 Fe1 C1 120.5(2) . . ?
C4 Fe1 C1 68.9(2) . . ?
C3 Fe1 C1 68.6(2) . . ?
C6 Fe1 C1 107.9(2) . . ?
C9 Fe1 C1 154.8(2) . . ?
B1 N1 C1_2 132.4(5) . . ?
B1 N1 H1 113.8 . . ?
C1_2 N1 H1 113.8 . . ?
C2 C1 C5 105.8(5) . . ?
C2 C1 B1 127.8(6) . . ?
C5 C1 B1 126.4(5) . . ?
C2 C1 Fe1 68.2(3) . . ?
C5 C1 Fe1 68.2(3) . . ?
B1 C1 Fe1 128.2(4) . . ?
N1 B1 C1 117.2(6) . . ?
N1 B1 C1_4 123.2(6) . . ?
C1 B1 C1_4 119.4(6) . . ?
C1_3 N2 B2 131.5(6) . . ?
C1_3 N2 H2 114.2 . . ?
B2 N2 H2 114.2 . . ?
C1 C2 C3 109.6(5) . . ?
C1 C2 Fe1 71.3(3) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 H2A 125.2 . . ?
C3 C2 H2A 125.2 . . ?
Fe1 C2 H2A 124.7 . . ?
N2 B2 C9 117.2(6) . . ?
N2 B2 C1_5 123.2(6) . . ?
C9 B2 C1_5 119.5(5) . . ?
C4 C3 C2 107.8(5) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 68.8(3) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.4(6) . . ?
C3 C4 Fe1 69.9(4) . . ?
C5 C4 Fe1 69.4(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.4 . . ?
C4 C5 C1 108.4(5) . . ?
C4 C5 Fe1 70.0(3) . . ?
C1 C5 Fe1 70.3(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.4 . . ?
C10 C6 C7 107.5(5) . . ?
C10 C6 Fe1 69.7(3) . . ?
C7 C6 Fe1 69.1(3) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Fe1 C6 H6 126.5 . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 Fe1 69.4(3) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.4 . . ?
C7 C8 C9 109.2(5) . . ?
C7 C8 Fe1 70.0(3) . . ?
C9 C8 Fe1 70.5(3) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe1 C8 H8 125.6 . . ?
C10 C9 C8 105.8(5) . . ?
C10 C9 B2 125.1(5) . . ?
C8 C9 B2 129.1(5) . . ?
C10 C9 Fe1 68.9(3) . . ?
C8 C9 Fe1 68.3(3) . . ?
B2 C9 Fe1 127.8(4) . . ?
C6 C10 C9 109.5(5) . . ?
C6 C10 Fe1 69.9(3) . . ?
C9 C10 Fe1 70.1(3) . . ?
C6 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
Fe1 C10 H10 126.3 . . ?
C6_2 Fe1_2 C4_2 157.5(3) . . ?
C6_2 Fe1_2 C3_2 159.9(3) . . ?
C4_2 Fe1_2 C3_2 40.4(3) . . ?
C6_2 Fe1_2 C7_2 40.1(3) . . ?
C4_2 Fe1_2 C7_2 161.7(3) . . ?
C3_2 Fe1_2 C7_2 124.3(3) . . ?
C6_2 Fe1_2 C10_2 40.6(3) . . ?
C4_2 Fe1_2 C10_2 122.9(3) . . ?
C3_2 Fe1_2 C10_2 158.3(3) . . ?
C7_2 Fe1_2 C10_2 68.1(3) . . ?
C6_2 Fe1_2 C5_2 121.1(3) . . ?
C4_2 Fe1_2 C5_2 40.9(2) . . ?
C3_2 Fe1_2 C5_2 68.1(3) . . ?
C7_2 Fe1_2 C5_2 155.1(3) . . ?
C10_2 Fe1_2 C5_2 108.4(3) . . ?
C6_2 Fe1_2 C8_2 67.2(3) . . ?
C4_2 Fe1_2 C8_2 126.5(3) . . ?
C3_2 Fe1_2 C8_2 109.3(3) . . ?
C7_2 Fe1_2 C8_2 40.2(3) . . ?
C10_2 Fe1_2 C8_2 67.6(3) . . ?
C5_2 Fe1_2 C8_2 163.4(3) . . ?
C6_2 Fe1_2 C1_2 106.4(3) . . ?
C4_2 Fe1_2 C1_2 68.7(3) . . ?
C3_2 Fe1_2 C1_2 67.8(3) . . ?
C7_2 Fe1_2 C1_2 119.2(3) . . ?
C10_2 Fe1_2 C1_2 124.5(3) . . ?
C5_2 Fe1_2 C1_2 40.9(2) . . ?
C8_2 Fe1_2 C1_2 154.9(3) . . ?
C6_2 Fe1_2 C2_2 122.8(3) . . ?
C4_2 Fe1_2 C2_2 68.6(3) . . ?
C3_2 Fe1_2 C2_2 40.4(2) . . ?
C7_2 Fe1_2 C2_2 105.8(3) . . ?
C10_2 Fe1_2 C2_2 160.2(3) . . ?
C5_2 Fe1_2 C2_2 68.7(3) . . ?
C8_2 Fe1_2 C2_2 120.8(3) . . ?
C1_2 Fe1_2 C2_2 40.6(2) . . ?
C6_2 Fe1_2 C9_2 68.0(3) . . ?
C4_2 Fe1_2 C9_2 109.7(3) . . ?
C3_2 Fe1_2 C9_2 123.1(3) . . ?
C7_2 Fe1_2 C9_2 68.1(3) . . ?
C10_2 Fe1_2 C9_2 40.5(3) . . ?
C5_2 Fe1_2 C9_2 126.3(3) . . ?
C8_2 Fe1_2 C9_2 40.2(3) . . ?
C1_2 Fe1_2 C9_2 162.3(3) . . ?
C2_2 Fe1_2 C9_2 156.6(3) . . ?
N1 C1_2 C2_2 129.4(6) . . ?
N1 C1_2 C5_2 122.5(6) . . ?
C2_2 C1_2 C5_2 108.1(5) . . ?
N1 C1_2 Fe1_2 128.3(4) . . ?
C2_2 C1_2 Fe1_2 69.8(4) . . ?
C5_2 C1_2 Fe1_2 69.2(4) . . ?
C3_2 C2_2 C1_2 107.2(5) . . ?
C3_2 C2_2 Fe1_2 69.3(4) . . ?
C1_2 C2_2 Fe1_2 69.6(3) . . ?
C3_2 C2_2 H2_2 126.4 . . ?
C1_2 C2_2 H2_2 126.4 . . ?
Fe1_2 C2_2 H2_2 126.2 . . ?
C4_2 C3_2 C2_2 109.6(5) . . ?
C4_2 C3_2 Fe1_2 69.7(4) . . ?
C2_2 C3_2 Fe1_2 70.3(4) . . ?
C4_2 C3_2 H3_2 125.2 . . ?
C2_2 C3_2 H3_2 125.2 . . ?
Fe1_2 C3_2 H3_2 126.4 . . ?
C3_2 C4_2 C5_2 107.6(6) . . ?
C3_2 C4_2 Fe1_2 69.9(4) . . ?
C5_2 C4_2 Fe1_2 69.7(4) . . ?
C3_2 C4_2 H4_2 126.2 . . ?
C5_2 C4_2 H4_2 126.2 . . ?
Fe1_2 C4_2 H4_2 125.7 . . ?
C4_2 C5_2 C1_2 107.5(6) . . ?
C4_2 C5_2 Fe1_2 69.3(4) . . ?
C1_2 C5_2 Fe1_2 69.8(4) . . ?
C4_2 C5_2 H5_2 126.2 . . ?
C1_2 C5_2 H5_2 126.2 . . ?
Fe1_2 C5_2 H5_2 126.2 . . ?
C7_2 C6_2 C10_2 109.1(7) . . ?
C7_2 C6_2 Fe1_2 70.5(4) . . ?
C10_2 C6_2 Fe1_2 70.3(4) . . ?
C7_2 C6_2 H6_2 125.4 . . ?
C10_2 C6_2 H6_2 125.4 . . ?
Fe1_2 C6_2 H6_2 125.3 . . ?
C6_2 C7_2 C8_2 107.1(7) . . ?
C6_2 C7_2 Fe1_2 69.3(4) . . ?
C8_2 C7_2 Fe1_2 70.0(4) . . ?
C6_2 C7_2 H7_2 126.4 . . ?
C8_2 C7_2 H7_2 126.4 . . ?
Fe1_2 C7_2 H7_2 125.8 . . ?
C7_2 C8_2 C9_2 109.4(6) . . ?
C7_2 C8_2 Fe1_2 69.8(4) . . ?
C9_2 C8_2 Fe1_2 70.3(4) . . ?
C7_2 C8_2 H8_2 125.3 . . ?
C9_2 C8_2 H8_2 125.3 . . ?
Fe1_2 C8_2 H8_2 126.2 . . ?
C8_2 C9_2 C10_2 107.0(6) . . ?
C8_2 C9_2 Fe1_2 69.5(4) . . ?
C10_2 C9_2 Fe1_2 69.3(4) . . ?
C8_2 C9_2 H9_2 126.5 . . ?
C10_2 C9_2 H9_2 126.5 . . ?
Fe1_2 C9_2 H9_2 126.2 . . ?
C6_2 C10_2 C9_2 107.4(6) . . ?
C6_2 C10_2 Fe1_2 69.1(4) . . ?
C9_2 C10_2 Fe1_2 70.2(4) . . ?
C6_2 C10_2 H10_2 126.3 . . ?
C9_2 C10_2 H10_2 126.3 . . ?
Fe1_2 C10_2 H10_2 126.0 . . ?
C6_3 Fe1_3 C7_3 40.7(3) . . ?
C6_3 Fe1_3 C4_3 159.4(4) . . ?
C7_3 Fe1_3 C4_3 159.4(3) . . ?
C6_3 Fe1_3 C3_3 156.4(3) . . ?
C7_3 Fe1_3 C3_3 122.3(4) . . ?
C4_3 Fe1_3 C3_3 41.1(3) . . ?
C6_3 Fe1_3 C10_3 41.1(3) . . ?
C7_3 Fe1_3 C10_3 68.5(4) . . ?
C4_3 Fe1_3 C10_3 124.3(3) . . ?
C3_3 Fe1_3 C10_3 161.8(3) . . ?
C6_3 Fe1_3 C2_3 119.4(3) . . ?
C7_3 Fe1_3 C2_3 106.1(3) . . ?
C4_3 Fe1_3 C2_3 69.0(3) . . ?
C3_3 Fe1_3 C2_3 40.9(3) . . ?
C10_3 Fe1_3 C2_3 155.7(3) . . ?
C6_3 Fe1_3 C5_3 121.6(3) . . ?
C7_3 Fe1_3 C5_3 158.1(3) . . ?
C4_3 Fe1_3 C5_3 40.7(3) . . ?
C3_3 Fe1_3 C5_3 68.9(3) . . ?
C10_3 Fe1_3 C5_3 106.7(3) . . ?
C2_3 Fe1_3 C5_3 69.1(3) . . ?
C6_3 Fe1_3 C9_3 68.7(3) . . ?
C7_3 Fe1_3 C9_3 68.3(3) . . ?
C4_3 Fe1_3 C9_3 109.6(3) . . ?
C3_3 Fe1_3 C9_3 125.9(3) . . ?
C10_3 Fe1_3 C9_3 40.6(3) . . ?
C2_3 Fe1_3 C9_3 161.5(3) . . ?
C5_3 Fe1_3 C9_3 122.7(3) . . ?
C6_3 Fe1_3 C8_3 68.9(3) . . ?
C7_3 Fe1_3 C8_3 41.0(3) . . ?
C4_3 Fe1_3 C8_3 124.1(3) . . ?
C3_3 Fe1_3 C8_3 109.1(3) . . ?
C10_3 Fe1_3 C8_3 68.3(4) . . ?
C2_3 Fe1_3 C8_3 124.1(3) . . ?
C5_3 Fe1_3 C8_3 159.0(3) . . ?
C9_3 Fe1_3 C8_3 40.3(4) . . ?
C6_3 Fe1_3 C1_3 104.3(3) . . ?
C7_3 Fe1_3 C1_3 121.0(3) . . ?
C4_3 Fe1_3 C1_3 69.1(3) . . ?
C3_3 Fe1_3 C1_3 68.7(3) . . ?
C10_3 Fe1_3 C1_3 120.5(3) . . ?
C2_3 Fe1_3 C1_3 40.5(3) . . ?
C5_3 Fe1_3 C1_3 41.6(3) . . ?
C9_3 Fe1_3 C1_3 157.7(3) . . ?
C8_3 Fe1_3 C1_3 158.8(3) . . ?
N2 C1_3 C2_3 129.1(6) . . ?
N2 C1_3 C5_3 123.6(6) . . ?
C2_3 C1_3 C5_3 107.3(6) . . ?
N2 C1_3 Fe1_3 125.3(4) . . ?
C2_3 C1_3 Fe1_3 69.2(4) . . ?
C5_3 C1_3 Fe1_3 68.7(4) . . ?
C1_3 C2_3 C3_3 108.6(6) . . ?
C1_3 C2_3 Fe1_3 70.3(4) . . ?
C3_3 C2_3 Fe1_3 69.3(4) . . ?
C1_3 C2_3 H2_3 125.7 . . ?
C3_3 C2_3 H2_3 125.7 . . ?
Fe1_3 C2_3 H2_3 126.3 . . ?
C2_3 C3_3 C4_3 108.0(6) . . ?
C2_3 C3_3 Fe1_3 69.8(4) . . ?
C4_3 C3_3 Fe1_3 69.4(4) . . ?
C2_3 C3_3 H3_3 126.0 . . ?
C4_3 C3_3 H3_3 126.0 . . ?
Fe1_3 C3_3 H3_3 126.4 . . ?
C5_3 C4_3 C3_3 108.4(6) . . ?
C5_3 C4_3 Fe1_3 70.0(4) . . ?
C3_3 C4_3 Fe1_3 69.5(4) . . ?
C5_3 C4_3 H4_3 125.8 . . ?
C3_3 C4_3 H4_3 125.8 . . ?
Fe1_3 C4_3 H4_3 126.3 . . ?
C4_3 C5_3 C1_3 107.7(6) . . ?
C4_3 C5_3 Fe1_3 69.3(4) . . ?
C1_3 C5_3 Fe1_3 69.7(4) . . ?
C4_3 C5_3 H5_3 126.2 . . ?
C1_3 C5_3 H5_3 126.2 . . ?
Fe1_3 C5_3 H5_3 126.4 . . ?
C7_3 C6_3 C10_3 107.8(7) . . ?
C7_3 C6_3 Fe1_3 69.9(4) . . ?
C10_3 C6_3 Fe1_3 70.2(4) . . ?
C7_3 C6_3 H6_3 126.1 . . ?
C10_3 C6_3 H6_3 126.1 . . ?
Fe1_3 C6_3 H6_3 125.3 . . ?
C6_3 C7_3 C8_3 108.5(8) . . ?
C6_3 C7_3 Fe1_3 69.3(4) . . ?
C8_3 C7_3 Fe1_3 70.4(4) . . ?
C6_3 C7_3 H7_3 125.8 . . ?
C8_3 C7_3 H7_3 125.8 . . ?
Fe1_3 C7_3 H7_3 126.1 . . ?
C9_3 C8_3 C7_3 107.4(8) . . ?
C9_3 C8_3 Fe1_3 69.8(4) . . ?
C7_3 C8_3 Fe1_3 68.6(4) . . ?
C9_3 C8_3 H8_3 126.3 . . ?
C7_3 C8_3 H8_3 126.3 . . ?
Fe1_3 C8_3 H8_3 126.8 . . ?
C8_3 C9_3 C10_3 108.4(7) . . ?
C8_3 C9_3 Fe1_3 69.9(4) . . ?
C10_3 C9_3 Fe1_3 69.4(4) . . ?
C8_3 C9_3 H9_3 125.8 . . ?
C10_3 C9_3 H9_3 125.8 . . ?
Fe1_3 C9_3 H9_3 126.5 . . ?
C9_3 C10_3 C6_3 107.9(8) . . ?
C9_3 C10_3 Fe1_3 70.1(4) . . ?
C6_3 C10_3 Fe1_3 68.7(4) . . ?
C9_3 C10_3 H10_3 126.1 . . ?
C6_3 C10_3 H10_3 126.1 . . ?
Fe1_3 C10_3 H10_3 126.7 . . ?
C6_4 C1_4 C2_4 117.0(6) . . ?
C6_4 C1_4 B1 120.4(5) . . ?
C2_4 C1_4 B1 122.6(6) . . ?
C3_4 C2_4 C1_4 120.1(6) . . ?
C3_4 C2_4 C7_4 118.5(5) . . ?
C1_4 C2_4 C7_4 121.5(6) . . ?
C4_4 C3_4 C2_4 122.8(6) . . ?
C4_4 C3_4 H3_4 118.6 . . ?
C2_4 C3_4 H3_4 118.6 . . ?
C3_4 C4_4 C5_4 117.5(6) . . ?
C3_4 C4_4 C8_4 122.0(6) . . ?
C5_4 C4_4 C8_4 120.5(6) . . ?
C6_4 C5_4 C4_4 120.8(6) . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C1_4 121.8(5) . . ?
C5_4 C6_4 C9_4 116.9(5) . . ?
C1_4 C6_4 C9_4 121.2(6) . . ?
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 . . ?
C6_5 C1_5 C2_5 117.0(6) . . ?
C6_5 C1_5 B2 122.6(5) . . ?
C2_5 C1_5 B2 120.3(5) . . ?
C3_5 C2_5 C1_5 119.8(6) . . ?
C3_5 C2_5 C7_5 119.6(5) . . ?
C1_5 C2_5 C7_5 120.5(6) . . ?
C2_5 C3_5 C4_5 123.4(6) . . ?
C2_5 C3_5 H3_5 118.3 . . ?
C4_5 C3_5 H3_5 118.3 . . ?
C3_5 C4_5 C5_5 115.9(6) . . ?
C3_5 C4_5 C8_5 122.5(6) . . ?
C5_5 C4_5 C8_5 121.5(6) . . ?
C6_5 C5_5 C4_5 122.3(6) . . ?
C6_5 C5_5 H5_5 118.9 . . ?
C4_5 C5_5 H5_5 118.9 . . ?
C5_5 C6_5 C1_5 121.5(5) . . ?
C5_5 C6_5 C9_5 117.9(6) . . ?
C1_5 C6_5 C9_5 120.5(6) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?

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 B1 C1 174.3(6) . . . . ?
C1_2 N1 B1 C1_4 -0.7(10) . . . . ?
C2 C1 B1 N1 -174.5(6) . . . . ?
C5 C1 B1 N1 5.2(9) . . . . ?
Fe1 C1 B1 N1 94.8(6) . . . . ?
C2 C1 B1 C1_4 0.7(9) . . . . ?
C5 C1 B1 C1_4 -179.6(5) . . . . ?
Fe1 C1 B1 C1_4 -90.0(7) . . . . ?
C5 C1 C2 C3 -2.2(7) . . . . ?
B1 C1 C2 C3 177.6(5) . . . . ?
Fe1 C1 C2 C3 -60.2(4) . . . . ?
C5 C1 C2 Fe1 58.0(4) . . . . ?
B1 C1 C2 Fe1 -122.2(6) . . . . ?
C1_3 N2 B2 C9 167.3(6) . . . . ?
C1_3 N2 B2 C1_5 -11.3(10) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
Fe1 C2 C3 C4 -59.1(4) . . . . ?
C1 C2 C3 Fe1 60.8(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
Fe1 C3 C4 C5 -59.0(4) . . . . ?
C2 C3 C4 Fe1 58.5(4) . . . . ?
C3 C4 C5 C1 -0.9(7) . . . . ?
Fe1 C4 C5 C1 -60.1(4) . . . . ?
C3 C4 C5 Fe1 59.2(4) . . . . ?
C2 C1 C5 C4 1.9(7) . . . . ?
B1 C1 C5 C4 -177.9(5) . . . . ?
Fe1 C1 C5 C4 59.9(4) . . . . ?
C2 C1 C5 Fe1 -58.1(4) . . . . ?
B1 C1 C5 Fe1 122.2(6) . . . . ?
C10 C6 C7 C8 0.3(7) . . . . ?
Fe1 C6 C7 C8 -59.1(4) . . . . ?
C10 C6 C7 Fe1 59.4(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
Fe1 C7 C8 C9 -59.9(4) . . . . ?
C6 C7 C8 Fe1 59.3(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
Fe1 C8 C9 C10 -59.0(4) . . . . ?
C7 C8 C9 B2 -178.7(6) . . . . ?
Fe1 C8 C9 B2 121.7(6) . . . . ?
C7 C8 C9 Fe1 59.5(4) . . . . ?
N2 B2 C9 C10 178.1(5) . . . . ?
C1_5 B2 C9 C10 -3.2(9) . . . . ?
N2 B2 C9 C8 -2.7(9) . . . . ?
C1_5 B2 C9 C8 176.0(6) . . . . ?
N2 B2 C9 Fe1 88.8(7) . . . . ?
C1_5 B2 C9 Fe1 -92.5(6) . . . . ?
C7 C6 C10 C9 0.1(7) . . . . ?
Fe1 C6 C10 C9 59.1(4) . . . . ?
C7 C6 C10 Fe1 -59.0(4) . . . . ?
C8 C9 C10 C6 -0.4(6) . . . . ?
B2 C9 C10 C6 178.9(5) . . . . ?
Fe1 C9 C10 C6 -59.0(4) . . . . ?
C8 C9 C10 Fe1 58.6(4) . . . . ?
B2 C9 C10 Fe1 -122.1(6) . . . . ?
B1 N1 C1_2 C2_2 2.7(11) . . . . ?
B1 N1 C1_2 C5_2 -179.8(6) . . . . ?
B1 N1 C1_2 Fe1_2 -91.7(8) . . . . ?
N1 C1_2 C2_2 C3_2 177.1(6) . . . . ?
C5_2 C1_2 C2_2 C3_2 -0.6(7) . . . . ?
Fe1_2 C1_2 C2_2 C3_2 -59.4(4) . . . . ?
N1 C1_2 C2_2 Fe1_2 -123.5(7) . . . . ?
C5_2 C1_2 C2_2 Fe1_2 58.8(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.8(8) . . . . ?
Fe1_2 C2_2 C3_2 C4_2 -58.8(5) . . . . ?
C1_2 C2_2 C3_2 Fe1_2 59.6(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.7(8) . . . . ?
Fe1_2 C3_2 C4_2 C5_2 -59.8(5) . . . . ?
C2_2 C3_2 C4_2 Fe1_2 59.1(5) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.3(8) . . . . ?
Fe1_2 C4_2 C5_2 C1_2 -59.6(5) . . . . ?
C3_2 C4_2 C5_2 Fe1_2 60.0(5) . . . . ?
N1 C1_2 C5_2 C4_2 -177.7(6) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.2(7) . . . . ?
Fe1_2 C1_2 C5_2 C4_2 59.3(5) . . . . ?
N1 C1_2 C5_2 Fe1_2 123.0(6) . . . . ?
C2_2 C1_2 C5_2 Fe1_2 -59.1(4) . . . . ?
C10_2 C6_2 C7_2 C8_2 0.2(9) . . . . ?
Fe1_2 C6_2 C7_2 C8_2 60.1(5) . . . . ?
C10_2 C6_2 C7_2 Fe1_2 -59.9(5) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.4(9) . . . . ?
Fe1_2 C7_2 C8_2 C9_2 59.3(5) . . . . ?
C6_2 C7_2 C8_2 Fe1_2 -59.7(5) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.4(8) . . . . ?
Fe1_2 C8_2 C9_2 C10_2 59.5(5) . . . . ?
C7_2 C8_2 C9_2 Fe1_2 -59.0(5) . . . . ?
C7_2 C6_2 C10_2 C9_2 0.1(9) . . . . ?
Fe1_2 C6_2 C10_2 C9_2 -60.0(5) . . . . ?
C7_2 C6_2 C10_2 Fe1_2 60.1(5) . . . . ?
C8_2 C9_2 C10_2 C6_2 -0.3(8) . . . . ?
Fe1_2 C9_2 C10_2 C6_2 59.3(5) . . . . ?
C8_2 C9_2 C10_2 Fe1_2 -59.6(5) . . . . ?
B2 N2 C1_3 C2_3 -5.0(11) . . . . ?
B2 N2 C1_3 C5_3 177.9(6) . . . . ?
B2 N2 C1_3 Fe1_3 -95.8(8) . . . . ?
N2 C1_3 C2_3 C3_3 -178.0(6) . . . . ?
C5_3 C1_3 C2_3 C3_3 -0.6(7) . . . . ?
Fe1_3 C1_3 C2_3 C3_3 -58.9(5) . . . . ?
N2 C1_3 C2_3 Fe1_3 -119.2(7) . . . . ?
C5_3 C1_3 C2_3 Fe1_3 58.3(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.5(8) . . . . ?
Fe1_3 C2_3 C3_3 C4_3 -59.1(5) . . . . ?
C1_3 C2_3 C3_3 Fe1_3 59.5(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.1(8) . . . . ?
Fe1_3 C3_3 C4_3 C5_3 -59.4(5) . . . . ?
C2_3 C3_3 C4_3 Fe1_3 59.3(5) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.2(7) . . . . ?
Fe1_3 C4_3 C5_3 C1_3 -59.4(4) . . . . ?
C3_3 C4_3 C5_3 Fe1_3 59.1(5) . . . . ?
N2 C1_3 C5_3 C4_3 178.1(6) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.5(7) . . . . ?
Fe1_3 C1_3 C5_3 C4_3 59.1(5) . . . . ?
N2 C1_3 C5_3 Fe1_3 119.0(6) . . . . ?
C2_3 C1_3 C5_3 Fe1_3 -58.6(4) . . . . ?
C10_3 C6_3 C7_3 C8_3 -0.6(8) . . . . ?
Fe1_3 C6_3 C7_3 C8_3 59.7(5) . . . . ?
C10_3 C6_3 C7_3 Fe1_3 -60.3(5) . . . . ?
C6_3 C7_3 C8_3 C9_3 0.2(8) . . . . ?
Fe1_3 C7_3 C8_3 C9_3 59.2(5) . . . . ?
C6_3 C7_3 C8_3 Fe1_3 -59.0(5) . . . . ?
C7_3 C8_3 C9_3 C10_3 0.3(8) . . . . ?
Fe1_3 C8_3 C9_3 C10_3 58.8(5) . . . . ?
C7_3 C8_3 C9_3 Fe1_3 -58.5(5) . . . . ?
C8_3 C9_3 C10_3 C6_3 -0.7(8) . . . . ?
Fe1_3 C9_3 C10_3 C6_3 58.5(5) . . . . ?
C8_3 C9_3 C10_3 Fe1_3 -59.2(5) . . . . ?
C7_3 C6_3 C10_3 C9_3 0.8(8) . . . . ?
Fe1_3 C6_3 C10_3 C9_3 -59.3(5) . . . . ?
C7_3 C6_3 C10_3 Fe1_3 60.1(5) . . . . ?
N1 B1 C1_4 C6_4 107.6(7) . . . . ?
C1 B1 C1_4 C6_4 -67.3(8) . . . . ?
N1 B1 C1_4 C2_4 -72.6(8) . . . . ?
C1 B1 C1_4 C2_4 112.5(7) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.2(9) . . . . ?
B1 C1_4 C2_4 C3_4 178.9(6) . . . . ?
C6_4 C1_4 C2_4 C7_4 178.5(6) . . . . ?
B1 C1_4 C2_4 C7_4 -1.3(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 2.0(10) . . . . ?
C7_4 C2_4 C3_4 C4_4 -177.8(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.2(10) . . . . ?
C2_4 C3_4 C4_4 C8_4 -179.3(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.3(10) . . . . ?
C8_4 C4_4 C5_4 C6_4 177.8(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.9(10) . . . . ?
C4_4 C5_4 C6_4 C9_4 -175.8(6) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.2(9) . . . . ?
B1 C1_4 C6_4 C5_4 179.7(6) . . . . ?
C2_4 C1_4 C6_4 C9_4 176.4(6) . . . . ?
B1 C1_4 C6_4 C9_4 -3.8(9) . . . . ?
N2 B2 C1_5 C6_5 -71.6(8) . . . . ?
C9 B2 C1_5 C6_5 109.8(7) . . . . ?
N2 B2 C1_5 C2_5 112.9(7) . . . . ?
C9 B2 C1_5 C2_5 -65.7(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1.5(9) . . . . ?
B2 C1_5 C2_5 C3_5 174.2(5) . . . . ?
C6_5 C1_5 C2_5 C7_5 176.8(5) . . . . ?
B2 C1_5 C2_5 C7_5 -7.4(9) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.7(9) . . . . ?
C7_5 C2_5 C3_5 C4_5 -179.1(6) . . . . ?
C2_5 C3_5 C4_5 C5_5 2.2(9) . . . . ?
C2_5 C3_5 C4_5 C8_5 -176.2(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.6(10) . . . . ?
C8_5 C4_5 C5_5 C6_5 176.9(6) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.6(10) . . . . ?
C4_5 C5_5 C6_5 C9_5 178.1(6) . . . . ?
C2_5 C1_5 C6_5 C5_5 2.2(9) . . . . ?
B2 C1_5 C6_5 C5_5 -173.5(6) . . . . ?
C2_5 C1_5 C6_5 C9_5 -176.5(6) . . . . ?
B2 C1_5 C6_5 C9_5 7.8(9) . . . . ?



