# 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. 
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data_test1_a
_database_code_depnum_ccdc_archive 'CCDC 2252615'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-06-12 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         'C22 H20 B Fe N'
_chemical_formula_sum            'C22 H20 B Fe N'
_chemical_formula_weight         365.05

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      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                   13.616(3)
_cell_length_b                   11.0195(13)
_cell_length_c                   11.277(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.301(12)
_cell_angle_gamma                90
_cell_volume                     1691.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.214
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_T_max  0.7019
_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   
;
The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073  13.6158  11.0195  11.2775   90.000   91.301   90.000
;
_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            30616
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         26.405
_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             3464
_reflns_number_gt                3208
_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)+(0.0889P)²+0.3600P] 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         3464
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
Fe01 Fe 0.37105(2) 0.91037(2) 0.67955(2) 0.00992(14) Uani 1 1 d . . . . .
N1_1 N 0.30975(11) 0.55451(14) 0.60812(13) 0.0134(3) Uani 1 1 d . . . . .
H1_1 H 0.372929 0.551790 0.593506 0.016 Uiso 1 1 calc R U . . .
C1_1 C 0.36564(13) 0.73199(16) 0.73472(15) 0.0128(4) Uani 1 1 d . . . . .
B1_1 B 0.28373(15) 0.64125(18) 0.69444(17) 0.0125(4) Uani 1 1 d . . . . .
C2_1 C 0.45611(13) 0.75813(16) 0.67443(16) 0.0142(4) Uani 1 1 d . . . . .
H2_1 H 0.477764 0.718357 0.605000 0.017 Uiso 1 1 calc R U . . .
C3_1 C 0.50745(13) 0.85265(16) 0.73543(16) 0.0158(4) Uani 1 1 d . . . . .
H3_1 H 0.568785 0.886520 0.714325 0.019 Uiso 1 1 calc R U . . .
C4_1 C 0.44971(14) 0.88741(18) 0.83453(16) 0.0157(4) Uani 1 1 d . . . . .
H4_1 H 0.466050 0.948710 0.890821 0.019 Uiso 1 1 calc R U . . .
C5_1 C 0.36358(13) 0.81408(16) 0.83394(15) 0.0135(4) Uani 1 1 d . . . . .
H5_1 H 0.312791 0.818620 0.890149 0.016 Uiso 1 1 calc R U . . .
C6_1 C 0.25330(13) 0.94383(17) 0.56649(16) 0.0152(4) Uani 1 1 d . . . . .
H6_1 H 0.204407 0.887159 0.541741 0.018 Uiso 1 1 calc R U . . .
C7_1 C 0.34342(13) 0.96721(17) 0.50865(16) 0.0157(4) Uani 1 1 d . . . . .
H7_1 H 0.365216 0.928768 0.438586 0.019 Uiso 1 1 calc R U . . .
C8_1 C 0.39508(14) 1.05852(17) 0.57458(17) 0.0158(4) Uani 1 1 d . . . . .
H8_1 H 0.457301 1.091678 0.556123 0.019 Uiso 1 1 calc R U . . .
C9_1 C 0.33684(16) 1.09113(15) 0.67297(18) 0.0159(4) Uani 1 1 d . . . . .
H9_1 H 0.353483 1.149898 0.731694 0.019 Uiso 1 1 calc R U . . .
C10_1 C 0.24960(13) 1.02058(17) 0.66802(16) 0.0162(4) Uani 1 1 d . . . . .
H10_1 H 0.197747 1.023940 0.722881 0.019 Uiso 1 1 calc R U . . .
C1_2 C 0.17977(13) 0.63815(16) 0.75358(15) 0.0129(4) Uani 1 1 d . . . . .
C2_2 C 0.13658(13) 0.52674(17) 0.78484(16) 0.0140(4) Uani 1 1 d . . . . .
H2_2 H 0.168648 0.453073 0.765299 0.017 Uiso 1 1 calc R U . . .
C3_2 C 0.04799(14) 0.52244(18) 0.84369(16) 0.0173(4) Uani 1 1 d . . . . .
H3_2 H 0.020537 0.446200 0.864097 0.021 Uiso 1 1 calc R U . . .
C4_2 C -0.00059(13) 0.62862(19) 0.87283(16) 0.0168(4) Uani 1 1 d . . . . .
H4_2 H -0.061045 0.625426 0.913142 0.020 Uiso 1 1 calc R U . . .
C5_2 C 0.04005(13) 0.73964(17) 0.84246(16) 0.0165(4) Uani 1 1 d . . . . .
H5_2 H 0.007057 0.812780 0.861633 0.020 Uiso 1 1 calc R U . . .
C6_2 C 0.12907(13) 0.74417(17) 0.78397(17) 0.0152(4) Uani 1 1 d . . . . .
H6_2 H 0.156062 0.820856 0.764212 0.018 Uiso 1 1 calc R U . . .
C1_3 C 0.25165(13) 0.47106(16) 0.54095(15) 0.0130(4) Uani 1 1 d . . . . .
C2_3 C 0.28836(14) 0.35635(17) 0.51589(17) 0.0165(4) Uani 1 1 d . . . . .
H2_3 H 0.351952 0.333577 0.544256 0.020 Uiso 1 1 calc R U . . .
C3_3 C 0.23160(15) 0.27466(17) 0.44897(17) 0.0189(4) Uani 1 1 d . . . . .
H3_3 H 0.256524 0.196139 0.432221 0.023 Uiso 1 1 calc R U . . .
C4_3 C 0.13884(14) 0.30793(18) 0.40684(16) 0.0182(4) Uani 1 1 d . . . . .
H4_3 H 0.100251 0.252361 0.361301 0.022 Uiso 1 1 calc R U . . .
C5_3 C 0.10295(14) 0.42214(18) 0.43145(17) 0.0174(4) Uani 1 1 d . . . . .
H5_3 H 0.039408 0.444728 0.402763 0.021 Uiso 1 1 calc R U . . .
C6_3 C 0.15863(13) 0.50438(17) 0.49764(16) 0.0149(4) Uani 1 1 d . . . . .
H6_3 H 0.133530 0.583037 0.513410 0.018 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
Fe01 C2_1 2.0401(18) . ?
Fe01 C5_1 2.0435(17) . ?
Fe01 C4_1 2.0447(19) . ?
Fe01 C9_1 2.0467(17) . ?
Fe01 C8_1 2.0472(19) . ?
Fe01 C3_1 2.0488(18) . ?
Fe01 C7_1 2.0531(18) . ?
Fe01 C10_1 2.0535(18) . ?
Fe01 C6_1 2.0590(18) . ?
Fe01 C1_1 2.0636(17) . ?
N1_1 B1_1 1.415(2) . ?
N1_1 C1_3 1.421(2) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C5_1 1.440(2) . ?
C1_1 C2_1 1.449(2) . ?
C1_1 B1_1 1.558(3) . ?
B1_1 C1_2 1.579(3) . ?
C2_1 C3_1 1.423(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.433(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.424(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C10_1 1.425(3) . ?
C6_1 C7_1 1.426(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.427(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.425(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.420(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C1_2 C6_2 1.403(3) . ?
C1_2 C2_2 1.409(3) . ?
C2_2 C3_2 1.391(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.389(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.394(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.391(3) . ?
C1_3 C6_3 1.396(3) . ?
C2_3 C3_3 1.397(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.389(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.381(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.388(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 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
C2_1 Fe01 C5_1 68.68(7) . . ?
C2_1 Fe01 C4_1 68.64(8) . . ?
C5_1 Fe01 C4_1 40.77(7) . . ?
C2_1 Fe01 C9_1 158.16(8) . . ?
C5_1 Fe01 C9_1 121.37(8) . . ?
C4_1 Fe01 C9_1 105.41(8) . . ?
C2_1 Fe01 C8_1 122.76(7) . . ?
C5_1 Fe01 C8_1 156.70(8) . . ?
C4_1 Fe01 C8_1 120.36(8) . . ?
C9_1 Fe01 C8_1 40.73(8) . . ?
C2_1 Fe01 C3_1 40.73(7) . . ?
C5_1 Fe01 C3_1 68.84(7) . . ?
C4_1 Fe01 C3_1 40.98(8) . . ?
C9_1 Fe01 C3_1 121.15(8) . . ?
C8_1 Fe01 C3_1 105.65(8) . . ?
C2_1 Fe01 C7_1 108.44(7) . . ?
C5_1 Fe01 C7_1 161.20(8) . . ?
C4_1 Fe01 C7_1 157.13(8) . . ?
C9_1 Fe01 C7_1 68.43(8) . . ?
C8_1 Fe01 C7_1 40.73(7) . . ?
C3_1 Fe01 C7_1 121.94(8) . . ?
C2_1 Fe01 C10_1 160.29(8) . . ?
C5_1 Fe01 C10_1 107.78(7) . . ?
C4_1 Fe01 C10_1 122.19(8) . . ?
C9_1 Fe01 C10_1 40.52(8) . . ?
C8_1 Fe01 C10_1 68.33(7) . . ?
C3_1 Fe01 C10_1 157.84(8) . . ?
C7_1 Fe01 C10_1 68.28(7) . . ?
C2_1 Fe01 C6_1 124.36(8) . . ?
C5_1 Fe01 C6_1 124.57(7) . . ?
C4_1 Fe01 C6_1 159.53(8) . . ?
C9_1 Fe01 C6_1 68.28(8) . . ?
C8_1 Fe01 C6_1 68.38(8) . . ?
C3_1 Fe01 C6_1 159.03(8) . . ?
C7_1 Fe01 C6_1 40.59(7) . . ?
C10_1 Fe01 C6_1 40.56(7) . . ?
C2_1 Fe01 C1_1 41.36(7) . . ?
C5_1 Fe01 C1_1 41.04(7) . . ?
C4_1 Fe01 C1_1 69.27(7) . . ?
C9_1 Fe01 C1_1 158.18(8) . . ?
C8_1 Fe01 C1_1 160.26(7) . . ?
C3_1 Fe01 C1_1 69.50(7) . . ?
C7_1 Fe01 C1_1 124.51(7) . . ?
C10_1 Fe01 C1_1 123.25(7) . . ?
C6_1 Fe01 C1_1 108.95(7) . . ?
B1_1 N1_1 C1_3 131.22(16) . . ?
B1_1 N1_1 H1_1 114.4 . . ?
C1_3 N1_1 H1_1 114.4 . . ?
C5_1 C1_1 C2_1 105.75(15) . . ?
C5_1 C1_1 B1_1 127.12(16) . . ?
C2_1 C1_1 B1_1 126.95(16) . . ?
C5_1 C1_1 Fe01 68.73(10) . . ?
C2_1 C1_1 Fe01 68.45(10) . . ?
B1_1 C1_1 Fe01 123.61(12) . . ?
N1_1 B1_1 C1_1 116.44(16) . . ?
N1_1 B1_1 C1_2 121.12(16) . . ?
C1_1 B1_1 C1_2 122.24(16) . . ?
C3_1 C2_1 C1_1 109.39(16) . . ?
C3_1 C2_1 Fe01 69.96(10) . . ?
C1_1 C2_1 Fe01 70.19(10) . . ?
C3_1 C2_1 H2_1 125.3 . . ?
C1_1 C2_1 H2_1 125.3 . . ?
Fe01 C2_1 H2_1 126.1 . . ?
C2_1 C3_1 C4_1 107.49(16) . . ?
C2_1 C3_1 Fe01 69.31(10) . . ?
C4_1 C3_1 Fe01 69.36(10) . . ?
C2_1 C3_1 H3_1 126.3 . . ?
C4_1 C3_1 H3_1 126.3 . . ?
Fe01 C3_1 H3_1 126.6 . . ?
C5_1 C4_1 C3_1 108.12(16) . . ?
C5_1 C4_1 Fe01 69.57(10) . . ?
C3_1 C4_1 Fe01 69.66(10) . . ?
C5_1 C4_1 H4_1 125.9 . . ?
C3_1 C4_1 H4_1 125.9 . . ?
Fe01 C4_1 H4_1 126.4 . . ?
C4_1 C5_1 C1_1 109.24(16) . . ?
C4_1 C5_1 Fe01 69.66(10) . . ?
C1_1 C5_1 Fe01 70.23(10) . . ?
C4_1 C5_1 H5_1 125.4 . . ?
C1_1 C5_1 H5_1 125.4 . . ?
Fe01 C5_1 H5_1 126.3 . . ?
C10_1 C6_1 C7_1 107.86(16) . . ?
C10_1 C6_1 Fe01 69.51(10) . . ?
C7_1 C6_1 Fe01 69.49(10) . . ?
C10_1 C6_1 H6_1 126.1 . . ?
C7_1 C6_1 H6_1 126.1 . . ?
Fe01 C6_1 H6_1 126.5 . . ?
C6_1 C7_1 C8_1 107.95(16) . . ?
C6_1 C7_1 Fe01 69.93(10) . . ?
C8_1 C7_1 Fe01 69.41(10) . . ?
C6_1 C7_1 H7_1 126.0 . . ?
C8_1 C7_1 H7_1 126.0 . . ?
Fe01 C7_1 H7_1 126.2 . . ?
C9_1 C8_1 C7_1 107.89(16) . . ?
C9_1 C8_1 Fe01 69.62(10) . . ?
C7_1 C8_1 Fe01 69.86(10) . . ?
C9_1 C8_1 H8_1 126.1 . . ?
C7_1 C8_1 H8_1 126.1 . . ?
Fe01 C8_1 H8_1 126.0 . . ?
C10_1 C9_1 C8_1 108.14(17) . . ?
C10_1 C9_1 Fe01 70.00(10) . . ?
C8_1 C9_1 Fe01 69.66(10) . . ?
C10_1 C9_1 H9_1 125.9 . . ?
C8_1 C9_1 H9_1 125.9 . . ?
Fe01 C9_1 H9_1 126.0 . . ?
C9_1 C10_1 C6_1 108.17(16) . . ?
C9_1 C10_1 Fe01 69.49(10) . . ?
C6_1 C10_1 Fe01 69.93(10) . . ?
C9_1 C10_1 H10_1 125.9 . . ?
C6_1 C10_1 H10_1 125.9 . . ?
Fe01 C10_1 H10_1 126.2 . . ?
C6_2 C1_2 C2_2 116.98(16) . . ?
C6_2 C1_2 B1_1 122.40(16) . . ?
C2_2 C1_2 B1_1 120.51(16) . . ?
C3_2 C2_2 C1_2 121.35(17) . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C4_2 C3_2 C2_2 120.51(17) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C3_2 C4_2 C5_2 119.32(17) . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 120.26(17) . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C1_2 121.57(17) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C1_2 C6_2 H6_2 119.2 . . ?
C2_3 C1_3 C6_3 119.69(17) . . ?
C2_3 C1_3 N1_1 119.90(16) . . ?
C6_3 C1_3 N1_1 120.40(16) . . ?
C1_3 C2_3 C3_3 119.91(17) . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C4_3 C3_3 C2_3 120.17(17) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.68(17) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 120.78(18) . . ?
C4_3 C5_3 H5_3 119.6 . . ?
C6_3 C5_3 H5_3 119.6 . . ?
C5_3 C6_3 C1_3 119.76(17) . . ?
C5_3 C6_3 H6_3 120.1 . . ?
C1_3 C6_3 H6_3 120.1 . . ?

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_3 N1_1 B1_1 C1_1 -170.29(16) . . . . ?
C1_3 N1_1 B1_1 C1_2 14.6(3) . . . . ?
C5_1 C1_1 B1_1 N1_1 -168.64(17) . . . . ?
C2_1 C1_1 B1_1 N1_1 16.8(3) . . . . ?
Fe01 C1_1 B1_1 N1_1 103.83(17) . . . . ?
C5_1 C1_1 B1_1 C1_2 6.4(3) . . . . ?
C2_1 C1_1 B1_1 C1_2 -168.14(17) . . . . ?
Fe01 C1_1 B1_1 C1_2 -81.11(19) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.25(19) . . . . ?
B1_1 C1_1 C2_1 C3_1 175.74(16) . . . . ?
Fe01 C1_1 C2_1 C3_1 59.14(12) . . . . ?
C5_1 C1_1 C2_1 Fe01 -58.90(11) . . . . ?
B1_1 C1_1 C2_1 Fe01 116.60(17) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.2(2) . . . . ?
Fe01 C2_1 C3_1 C4_1 59.06(12) . . . . ?
C1_1 C2_1 C3_1 Fe01 -59.28(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(2) . . . . ?
Fe01 C3_1 C4_1 C5_1 59.14(13) . . . . ?
C2_1 C3_1 C4_1 Fe01 -59.03(12) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.0(2) . . . . ?
Fe01 C4_1 C5_1 C1_1 59.24(12) . . . . ?
C3_1 C4_1 C5_1 Fe01 -59.19(13) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.18(19) . . . . ?
B1_1 C1_1 C5_1 C4_1 -175.66(16) . . . . ?
Fe01 C1_1 C5_1 C4_1 -58.89(13) . . . . ?
C2_1 C1_1 C5_1 Fe01 58.71(11) . . . . ?
B1_1 C1_1 C5_1 Fe01 -116.77(17) . . . . ?
C10_1 C6_1 C7_1 C8_1 -0.1(2) . . . . ?
Fe01 C6_1 C7_1 C8_1 -59.21(12) . . . . ?
C10_1 C6_1 C7_1 Fe01 59.13(12) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.1(2) . . . . ?
Fe01 C7_1 C8_1 C9_1 -59.45(13) . . . . ?
C6_1 C7_1 C8_1 Fe01 59.53(12) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.0(2) . . . . ?
Fe01 C8_1 C9_1 C10_1 -59.65(12) . . . . ?
C7_1 C8_1 C9_1 Fe01 59.60(13) . . . . ?
C8_1 C9_1 C10_1 C6_1 0.0(2) . . . . ?
Fe01 C9_1 C10_1 C6_1 -59.44(13) . . . . ?
C8_1 C9_1 C10_1 Fe01 59.43(13) . . . . ?
C7_1 C6_1 C10_1 C9_1 0.1(2) . . . . ?
Fe01 C6_1 C10_1 C9_1 59.17(13) . . . . ?
C7_1 C6_1 C10_1 Fe01 -59.11(12) . . . . ?
N1_1 B1_1 C1_2 C6_2 -144.11(18) . . . . ?
C1_1 B1_1 C1_2 C6_2 41.1(2) . . . . ?
N1_1 B1_1 C1_2 C2_2 39.8(2) . . . . ?
C1_1 B1_1 C1_2 C2_2 -134.99(17) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.3(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 175.92(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.4(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 -176.15(16) . . . . ?
B1_1 N1_1 C1_3 C2_3 -143.2(2) . . . . ?
B1_1 N1_1 C1_3 C6_3 38.2(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.8(3) . . . . ?
N1_1 C1_3 C2_3 C3_3 -179.44(17) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.4(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.2(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.6(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.0(3) . . . . ?
N1_1 C1_3 C6_3 C5_3 179.57(16) . . . . ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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 2252618'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-06-12 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         'C38 H34 B2 Fe2 N2'
_chemical_formula_sum            'C38 H34 B2 Fe2 N2'
_chemical_formula_weight         651.99

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                   10.3432(19)
_cell_length_b                   12.985(6)
_cell_length_c                   13.579(3)
_cell_angle_alpha                102.62(2)
_cell_angle_beta                 111.269(10)
_cell_angle_gamma                107.505(8)
_cell_volume                     1506.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7857
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.27

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.686
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    0.994
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6062
_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            17757
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6109
_reflns_number_gt                5013
_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)+(0.0580P)²+0.7510P] 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         6109
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
B1_1 B 0.4071(4) 0.6757(3) 0.0518(3) 0.0206(6) Uani 1 1 d . . . . .
N2_1 N 0.5372(2) 0.2937(2) 0.28405(18) 0.0198(5) Uani 1 1 d . . . . .
H2_1 H 0.603788 0.275990 0.266424 0.024 Uiso 1 1 calc R U . . .
C2_1 C 0.2822(3) 0.4227(3) 0.1386(2) 0.0219(6) Uani 1 1 d . . . . .
H2A_1 H 0.182504 0.418747 0.120023 0.026 Uiso 1 1 calc R U . . .
N1_1 N 0.3232(3) 0.5662(2) 0.04936(19) 0.0206(5) Uani 1 1 d . . . . .
H1_1 H 0.224169 0.536243 0.004795 0.025 Uiso 1 1 calc R U . . .
C1_1 C 0.3752(3) 0.4972(2) 0.1084(2) 0.0175(5) Uani 1 1 d . . . . .
B2_1 B 0.5123(3) 0.2510(3) 0.3651(2) 0.0190(6) Uani 1 1 d . . . . .
C3_1 C 0.3305(3) 0.3536(3) 0.1954(2) 0.0225(6) Uani 1 1 d . . . . .
H3_1 H 0.263903 0.302839 0.214169 0.027 Uiso 1 1 calc R U . . .
C4_1 C 0.4777(3) 0.3594(2) 0.2246(2) 0.0184(6) Uani 1 1 d . . . . .
C5_1 C 0.5696(3) 0.4327(2) 0.1926(2) 0.0185(5) Uani 1 1 d . . . . .
H5_1 H 0.669055 0.436464 0.210724 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.5205(3) 0.5003(2) 0.1352(2) 0.0174(5) Uani 1 1 d . . . . .
H6_1 H 0.585787 0.549033 0.114046 0.021 Uiso 1 1 calc R U . . .
C1_2 C 0.5781(3) 0.7524(2) 0.1431(2) 0.0211(6) Uani 1 1 d . . . . .
C2_2 C 0.6184(4) 0.7841(3) 0.2594(2) 0.0272(6) Uani 1 1 d . . . . .
H2_2 H 0.542248 0.756754 0.282443 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.7683(4) 0.8550(3) 0.3412(3) 0.0381(8) Uani 1 1 d . . . . .
H3_2 H 0.793773 0.876044 0.419528 0.046 Uiso 1 1 calc R U . . .
C4_2 C 0.8796(4) 0.8947(3) 0.3094(3) 0.0388(8) Uani 1 1 d . . . . .
H4_2 H 0.981819 0.942997 0.365952 0.047 Uiso 1 1 calc R U . . .
C5_2 C 0.8440(3) 0.8651(3) 0.1957(3) 0.0351(7) Uani 1 1 d . . . . .
H5_2 H 0.921335 0.893061 0.173913 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.6944(3) 0.7940(3) 0.1134(2) 0.0248(6) Uani 1 1 d . . . . .
H6_2 H 0.670518 0.773185 0.035350 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.3852(3) 0.2605(3) 0.4006(2) 0.0204(6) Uani 1 1 d . . . . .
C2_3 C 0.2350(3) 0.1727(3) 0.3418(2) 0.0223(6) Uani 1 1 d . . . . .
H2_3 H 0.210256 0.104898 0.281928 0.027 Uiso 1 1 calc R U . . .
C3_3 C 0.1230(3) 0.1842(3) 0.3704(2) 0.0264(6) Uani 1 1 d . . . . .
H3_3 H 0.021613 0.125324 0.329002 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.1587(3) 0.2818(3) 0.4597(2) 0.0306(7) Uani 1 1 d . . . . .
H4_3 H 0.081661 0.290151 0.478677 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.3044(4) 0.3654(3) 0.5197(3) 0.0347(7) Uani 1 1 d . . . . .
H5_3 H 0.329500 0.431350 0.581788 0.042 Uiso 1 1 calc R U . . .
C6_3 C 0.4171(3) 0.3545(3) 0.4903(2) 0.0290(7) Uani 1 1 d . . . . .
H6_3 H 0.518437 0.413349 0.533337 0.035 Uiso 1 1 calc R U . . .
Fe1_4 Fe 0.23080(4) 0.83689(3) -0.00240(3) 0.01725(12) Uani 1 1 d . . . . .
C1_4 C 0.3254(3) 0.7236(2) -0.0355(2) 0.0204(6) Uani 1 1 d . . . . .
C2_4 C 0.1653(3) 0.6749(3) -0.1149(2) 0.0250(6) Uani 1 1 d . . . . .
H2_4 H 0.089688 0.604105 -0.125849 0.030 Uiso 1 1 calc R U . . .
C3_4 C 0.1392(3) 0.7496(3) -0.1736(2) 0.0289(7) Uani 1 1 d . . . . .
H3_4 H 0.043263 0.737501 -0.230476 0.035 Uiso 1 1 calc R U . . .
C4_4 C 0.2801(3) 0.8460(3) -0.1337(2) 0.0260(6) Uani 1 1 d . . . . .
H4_4 H 0.295002 0.909351 -0.158975 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.3946(3) 0.8307(3) -0.0494(2) 0.0221(6) Uani 1 1 d . . . . .
H5_4 H 0.499800 0.882418 -0.008530 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.2517(3) 0.8648(3) 0.1586(2) 0.0271(7) Uani 1 1 d . . . . .
H6_4 H 0.291629 0.828798 0.208607 0.033 Uiso 1 1 calc R U . . .
C7_4 C 0.0958(3) 0.8234(3) 0.0766(3) 0.0303(7) Uani 1 1 d . . . . .
H7_4 H 0.013736 0.754374 0.061682 0.036 Uiso 1 1 calc R U . . .
C8_4 C 0.0857(4) 0.9038(3) 0.0215(3) 0.0316(7) Uani 1 1 d . . . . .
H8_4 H -0.004927 0.897932 -0.036742 0.038 Uiso 1 1 calc R U . . .
C9_4 C 0.2319(4) 0.9935(3) 0.0672(3) 0.0305(7) Uani 1 1 d . . . . .
H9_4 H 0.257072 1.058683 0.045578 0.037 Uiso 1 1 calc R U . . .
C10_4 C 0.3361(3) 0.9695(3) 0.1518(2) 0.0298(7) Uani 1 1 d . . . . .
H10_4 H 0.442912 1.015452 0.195799 0.036 Uiso 1 1 calc R U . . .
Fe1_5 Fe 0.81055(4) 0.27566(3) 0.57342(3) 0.01832(12) Uani 1 1 d . . . . .
C1_5 C 0.6130(3) 0.1916(2) 0.4205(2) 0.0200(6) Uani 1 1 d . . . . .
C2_5 C 0.6006(3) 0.1391(2) 0.5014(2) 0.0223(6) Uani 1 1 d . . . . .
H2_5 H 0.525806 0.131639 0.527478 0.027 Uiso 1 1 calc R U . . .
C3_5 C 0.7182(3) 0.1003(3) 0.5360(2) 0.0256(6) Uani 1 1 d . . . . .
H3_5 H 0.735791 0.062756 0.589075 0.031 Uiso 1 1 calc R U . . .
C4_5 C 0.8050(3) 0.1276(3) 0.4773(2) 0.0257(6) Uani 1 1 d . . . . .
H4_5 H 0.890377 0.110727 0.483885 0.031 Uiso 1 1 calc R U . . .
C5_5 C 0.7426(3) 0.1841(3) 0.4075(2) 0.0228(6) Uani 1 1 d . . . . .
H5_5 H 0.779895 0.212524 0.359908 0.027 Uiso 1 1 calc R U . . .
C6_5 C 0.8568(4) 0.4480(3) 0.6356(3) 0.0388(8) Uani 1 1 d . . . . .
H6_5 H 0.798574 0.485608 0.600104 0.047 Uiso 1 1 calc R U . . .
C7_5 C 0.8343(4) 0.3925(3) 0.7126(3) 0.0477(10) Uani 1 1 d . . . . .
H7_5 H 0.758170 0.386527 0.737118 0.057 Uiso 1 1 calc R U . . .
C8_5 C 0.9455(4) 0.3486(3) 0.7449(3) 0.0399(8) Uani 1 1 d . . . . .
H8_5 H 0.958125 0.308468 0.796020 0.048 Uiso 1 1 calc R U . . .
C9_5 C 1.0342(3) 0.3738(3) 0.6894(3) 0.0309(7) Uani 1 1 d . . . . .
H9_5 H 1.116284 0.352702 0.695218 0.037 Uiso 1 1 calc R U . . .
C10_5 C 0.9809(3) 0.4363(3) 0.6230(2) 0.0284(7) Uani 1 1 d . . . . .
H10_5 H 1.022280 0.465353 0.577576 0.034 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 N1_1 1.411(4) . ?
B1_1 C1_4 1.555(4) . ?
B1_1 C1_2 1.570(4) . ?
N2_1 B2_1 1.405(4) . ?
N2_1 C4_1 1.420(3) . ?
N2_1 H2_1 0.8800 . ?
C2_1 C1_1 1.390(4) . ?
C2_1 C3_1 1.393(4) . ?
C2_1 H2A_1 0.9500 . ?
N1_1 C1_1 1.423(3) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C6_1 1.397(3) . ?
B2_1 C1_5 1.554(4) . ?
B2_1 C1_3 1.583(4) . ?
C3_1 C4_1 1.401(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.390(4) . ?
C5_1 C6_1 1.385(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.398(4) . ?
C1_2 C2_2 1.405(4) . ?
C2_2 C3_2 1.389(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.370(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.383(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.390(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.378(4) . ?
C1_3 C2_3 1.410(4) . ?
C2_3 C3_3 1.386(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.360(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.397(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
Fe1_4 C8_4 2.031(3) . ?
Fe1_4 C5_4 2.031(3) . ?
Fe1_4 C7_4 2.038(3) . ?
Fe1_4 C9_4 2.041(3) . ?
Fe1_4 C4_4 2.042(3) . ?
Fe1_4 C10_4 2.044(3) . ?
Fe1_4 C3_4 2.048(3) . ?
Fe1_4 C2_4 2.050(3) . ?
Fe1_4 C6_4 2.054(3) . ?
Fe1_4 C1_4 2.055(3) . ?
C1_4 C2_4 1.443(4) . ?
C1_4 C5_4 1.448(4) . ?
C2_4 C3_4 1.410(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.421(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.418(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.421(5) . ?
C6_4 C7_4 1.429(4) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.419(4) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.404(5) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.428(4) . ?
C9_4 H9_4 0.9500 . ?
C10_4 H10_4 0.9500 . ?
Fe1_5 C7_5 2.029(3) . ?
Fe1_5 C8_5 2.038(3) . ?
Fe1_5 C5_5 2.040(3) . ?
Fe1_5 C9_5 2.040(3) . ?
Fe1_5 C4_5 2.046(3) . ?
Fe1_5 C3_5 2.046(3) . ?
Fe1_5 C6_5 2.047(3) . ?
Fe1_5 C2_5 2.049(3) . ?
Fe1_5 C10_5 2.055(3) . ?
Fe1_5 C1_5 2.066(3) . ?
C1_5 C2_5 1.437(4) . ?
C1_5 C5_5 1.442(4) . ?
C2_5 C3_5 1.418(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.420(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.415(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C6_5 C10_5 1.402(5) . ?
C6_5 C7_5 1.439(6) . ?
C6_5 H6_5 0.9500 . ?
C7_5 C8_5 1.406(5) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9_5 1.395(5) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.415(4) . ?
C9_5 H9_5 0.9500 . ?
C10_5 H10_5 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
N1_1 B1_1 C1_4 118.8(2) . . ?
N1_1 B1_1 C1_2 122.0(2) . . ?
C1_4 B1_1 C1_2 119.2(3) . . ?
B2_1 N2_1 C4_1 133.5(2) . . ?
B2_1 N2_1 H2_1 113.3 . . ?
C4_1 N2_1 H2_1 113.3 . . ?
C1_1 C2_1 C3_1 122.0(2) . . ?
C1_1 C2_1 H2A_1 119.0 . . ?
C3_1 C2_1 H2A_1 119.0 . . ?
B1_1 N1_1 C1_1 129.5(2) . . ?
B1_1 N1_1 H1_1 115.3 . . ?
C1_1 N1_1 H1_1 115.3 . . ?
C2_1 C1_1 C6_1 117.9(2) . . ?
C2_1 C1_1 N1_1 121.2(2) . . ?
C6_1 C1_1 N1_1 120.8(2) . . ?
N2_1 B2_1 C1_5 118.2(2) . . ?
N2_1 B2_1 C1_3 122.4(2) . . ?
C1_5 B2_1 C1_3 119.5(2) . . ?
C2_1 C3_1 C4_1 119.7(3) . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C5_1 C4_1 C3_1 118.1(2) . . ?
C5_1 C4_1 N2_1 118.4(2) . . ?
C3_1 C4_1 N2_1 123.5(2) . . ?
C6_1 C5_1 C4_1 122.0(2) . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C5_1 C6_1 C1_1 120.2(2) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C1_1 C6_1 H6_1 119.9 . . ?
C6_2 C1_2 C2_2 117.5(3) . . ?
C6_2 C1_2 B1_1 122.4(2) . . ?
C2_2 C1_2 B1_1 120.0(3) . . ?
C3_2 C2_2 C1_2 120.7(3) . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C4_2 C3_2 C2_2 120.4(3) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 120.4(3) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.5(3) . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C5_2 C6_2 C1_2 121.4(3) . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C1_2 C6_2 H6_2 119.3 . . ?
C6_3 C1_3 C2_3 117.4(2) . . ?
C6_3 C1_3 B2_1 121.4(2) . . ?
C2_3 C1_3 B2_1 121.2(2) . . ?
C3_3 C2_3 C1_3 120.7(3) . . ?
C3_3 C2_3 H2_3 119.6 . . ?
C1_3 C2_3 H2_3 119.6 . . ?
C2_3 C3_3 C4_3 120.1(3) . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.8(3) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 C6_3 120.1(3) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C1_3 C6_3 C5_3 121.7(3) . . ?
C1_3 C6_3 H6_3 119.1 . . ?
C5_3 C6_3 H6_3 119.1 . . ?
C8_4 Fe1_4 C5_4 154.28(13) . . ?
C8_4 Fe1_4 C7_4 40.81(12) . . ?
C5_4 Fe1_4 C7_4 163.43(12) . . ?
C8_4 Fe1_4 C9_4 40.34(13) . . ?
C5_4 Fe1_4 C9_4 119.81(12) . . ?
C7_4 Fe1_4 C9_4 68.43(13) . . ?
C8_4 Fe1_4 C4_4 119.15(12) . . ?
C5_4 Fe1_4 C4_4 40.75(11) . . ?
C7_4 Fe1_4 C4_4 154.85(12) . . ?
C9_4 Fe1_4 C4_4 106.01(12) . . ?
C8_4 Fe1_4 C10_4 68.44(13) . . ?
C5_4 Fe1_4 C10_4 107.36(12) . . ?
C7_4 Fe1_4 C10_4 68.63(13) . . ?
C9_4 Fe1_4 C10_4 40.91(12) . . ?
C4_4 Fe1_4 C10_4 124.16(13) . . ?
C8_4 Fe1_4 C3_4 106.95(12) . . ?
C5_4 Fe1_4 C3_4 68.35(12) . . ?
C7_4 Fe1_4 C3_4 120.71(13) . . ?
C9_4 Fe1_4 C3_4 123.83(12) . . ?
C4_4 Fe1_4 C3_4 40.65(13) . . ?
C10_4 Fe1_4 C3_4 161.05(13) . . ?
C8_4 Fe1_4 C2_4 125.02(13) . . ?
C5_4 Fe1_4 C2_4 68.70(12) . . ?
C7_4 Fe1_4 C2_4 108.39(13) . . ?
C9_4 Fe1_4 C2_4 160.89(12) . . ?
C4_4 Fe1_4 C2_4 68.42(12) . . ?
C10_4 Fe1_4 C2_4 157.21(12) . . ?
C3_4 Fe1_4 C2_4 40.26(12) . . ?
C8_4 Fe1_4 C6_4 68.48(12) . . ?
C5_4 Fe1_4 C6_4 125.81(11) . . ?
C7_4 Fe1_4 C6_4 40.87(12) . . ?
C9_4 Fe1_4 C6_4 68.41(12) . . ?
C4_4 Fe1_4 C6_4 161.94(13) . . ?
C10_4 Fe1_4 C6_4 40.56(13) . . ?
C3_4 Fe1_4 C6_4 156.66(13) . . ?
C2_4 Fe1_4 C6_4 122.38(13) . . ?
C8_4 Fe1_4 C1_4 162.62(13) . . ?
C5_4 Fe1_4 C1_4 41.49(11) . . ?
C7_4 Fe1_4 C1_4 125.60(12) . . ?
C9_4 Fe1_4 C1_4 155.93(13) . . ?
C4_4 Fe1_4 C1_4 69.47(11) . . ?
C10_4 Fe1_4 C1_4 120.92(12) . . ?
C3_4 Fe1_4 C1_4 68.95(11) . . ?
C2_4 Fe1_4 C1_4 41.18(11) . . ?
C6_4 Fe1_4 C1_4 108.20(11) . . ?
C2_4 C1_4 C5_4 105.6(2) . . ?
C2_4 C1_4 B1_1 127.8(3) . . ?
C5_4 C1_4 B1_1 126.5(3) . . ?
C2_4 C1_4 Fe1_4 69.24(15) . . ?
C5_4 C1_4 Fe1_4 68.40(15) . . ?
B1_1 C1_4 Fe1_4 124.36(18) . . ?
C3_4 C2_4 C1_4 108.9(3) . . ?
C3_4 C2_4 Fe1_4 69.77(17) . . ?
C1_4 C2_4 Fe1_4 69.58(16) . . ?
C3_4 C2_4 H2_4 125.5 . . ?
C1_4 C2_4 H2_4 125.5 . . ?
Fe1_4 C2_4 H2_4 126.7 . . ?
C2_4 C3_4 C4_4 108.7(2) . . ?
C2_4 C3_4 Fe1_4 69.97(16) . . ?
C4_4 C3_4 Fe1_4 69.47(16) . . ?
C2_4 C3_4 H3_4 125.6 . . ?
C4_4 C3_4 H3_4 125.6 . . ?
Fe1_4 C3_4 H3_4 126.5 . . ?
C5_4 C4_4 C3_4 107.6(3) . . ?
C5_4 C4_4 Fe1_4 69.22(15) . . ?
C3_4 C4_4 Fe1_4 69.88(16) . . ?
C5_4 C4_4 H4_4 126.2 . . ?
C3_4 C4_4 H4_4 126.2 . . ?
Fe1_4 C4_4 H4_4 126.3 . . ?
C4_4 C5_4 C1_4 109.1(3) . . ?
C4_4 C5_4 Fe1_4 70.03(15) . . ?
C1_4 C5_4 Fe1_4 70.11(15) . . ?
C4_4 C5_4 H5_4 125.5 . . ?
C1_4 C5_4 H5_4 125.5 . . ?
Fe1_4 C5_4 H5_4 126.0 . . ?
C10_4 C6_4 C7_4 107.7(3) . . ?
C10_4 C6_4 Fe1_4 69.33(16) . . ?
C7_4 C6_4 Fe1_4 68.94(16) . . ?
C10_4 C6_4 H6_4 126.1 . . ?
C7_4 C6_4 H6_4 126.1 . . ?
Fe1_4 C6_4 H6_4 127.2 . . ?
C8_4 C7_4 C6_4 107.7(3) . . ?
C8_4 C7_4 Fe1_4 69.35(16) . . ?
C6_4 C7_4 Fe1_4 70.19(16) . . ?
C8_4 C7_4 H7_4 126.2 . . ?
C6_4 C7_4 H7_4 126.2 . . ?
Fe1_4 C7_4 H7_4 125.9 . . ?
C9_4 C8_4 C7_4 108.7(3) . . ?
C9_4 C8_4 Fe1_4 70.20(16) . . ?
C7_4 C8_4 Fe1_4 69.84(16) . . ?
C9_4 C8_4 H8_4 125.7 . . ?
C7_4 C8_4 H8_4 125.7 . . ?
Fe1_4 C8_4 H8_4 125.9 . . ?
C8_4 C9_4 C10_4 108.1(3) . . ?
C8_4 C9_4 Fe1_4 69.46(18) . . ?
C10_4 C9_4 Fe1_4 69.66(16) . . ?
C8_4 C9_4 H9_4 126.0 . . ?
C10_4 C9_4 H9_4 126.0 . . ?
Fe1_4 C9_4 H9_4 126.5 . . ?
C6_4 C10_4 C9_4 107.9(3) . . ?
C6_4 C10_4 Fe1_4 70.11(17) . . ?
C9_4 C10_4 Fe1_4 69.43(17) . . ?
C6_4 C10_4 H10_4 126.1 . . ?
C9_4 C10_4 H10_4 126.1 . . ?
Fe1_4 C10_4 H10_4 126.0 . . ?
C7_5 Fe1_5 C8_5 40.46(15) . . ?
C7_5 Fe1_5 C5_5 160.60(15) . . ?
C8_5 Fe1_5 C5_5 157.82(13) . . ?
C7_5 Fe1_5 C9_5 67.95(14) . . ?
C8_5 Fe1_5 C9_5 40.00(13) . . ?
C5_5 Fe1_5 C9_5 122.97(12) . . ?
C7_5 Fe1_5 C4_5 157.85(16) . . ?
C8_5 Fe1_5 C4_5 121.16(13) . . ?
C5_5 Fe1_5 C4_5 40.51(11) . . ?
C9_5 Fe1_5 C4_5 105.63(12) . . ?
C7_5 Fe1_5 C3_5 122.56(15) . . ?
C8_5 Fe1_5 C3_5 105.53(13) . . ?
C5_5 Fe1_5 C3_5 68.40(12) . . ?
C9_5 Fe1_5 C3_5 119.62(12) . . ?
C4_5 Fe1_5 C3_5 40.62(12) . . ?
C7_5 Fe1_5 C6_5 41.35(16) . . ?
C8_5 Fe1_5 C6_5 68.43(14) . . ?
C5_5 Fe1_5 C6_5 123.90(14) . . ?
C9_5 Fe1_5 C6_5 68.04(13) . . ?
C4_5 Fe1_5 C6_5 157.95(15) . . ?
C3_5 Fe1_5 C6_5 161.07(14) . . ?
C7_5 Fe1_5 C2_5 108.48(13) . . ?
C8_5 Fe1_5 C2_5 121.64(13) . . ?
C5_5 Fe1_5 C2_5 68.45(12) . . ?
C9_5 Fe1_5 C2_5 155.77(12) . . ?
C4_5 Fe1_5 C2_5 68.18(12) . . ?
C3_5 Fe1_5 C2_5 40.51(11) . . ?
C6_5 Fe1_5 C2_5 126.18(12) . . ?
C7_5 Fe1_5 C10_5 68.05(14) . . ?
C8_5 Fe1_5 C10_5 67.60(13) . . ?
C5_5 Fe1_5 C10_5 108.80(13) . . ?
C9_5 Fe1_5 C10_5 40.43(12) . . ?
C4_5 Fe1_5 C10_5 121.69(13) . . ?
C3_5 Fe1_5 C10_5 156.03(12) . . ?
C6_5 Fe1_5 C10_5 39.99(13) . . ?
C2_5 Fe1_5 C10_5 162.59(11) . . ?
C7_5 Fe1_5 C1_5 124.03(13) . . ?
C8_5 Fe1_5 C1_5 158.61(13) . . ?
C5_5 Fe1_5 C1_5 41.10(11) . . ?
C9_5 Fe1_5 C1_5 160.86(12) . . ?
C4_5 Fe1_5 C1_5 68.76(11) . . ?
C3_5 Fe1_5 C1_5 68.80(11) . . ?
C6_5 Fe1_5 C1_5 109.91(12) . . ?
C2_5 Fe1_5 C1_5 40.87(11) . . ?
C10_5 Fe1_5 C1_5 125.78(12) . . ?
C2_5 C1_5 C5_5 106.1(2) . . ?
C2_5 C1_5 B2_1 126.2(2) . . ?
C5_5 C1_5 B2_1 127.6(3) . . ?
C2_5 C1_5 Fe1_5 68.94(15) . . ?
C5_5 C1_5 Fe1_5 68.46(14) . . ?
B2_1 C1_5 Fe1_5 124.28(19) . . ?
C3_5 C2_5 C1_5 108.9(2) . . ?
C3_5 C2_5 Fe1_5 69.63(16) . . ?
C1_5 C2_5 Fe1_5 70.20(16) . . ?
C3_5 C2_5 H2_5 125.5 . . ?
C1_5 C2_5 H2_5 125.5 . . ?
Fe1_5 C2_5 H2_5 126.2 . . ?
C2_5 C3_5 C4_5 108.0(2) . . ?
C2_5 C3_5 Fe1_5 69.86(16) . . ?
C4_5 C3_5 Fe1_5 69.68(17) . . ?
C2_5 C3_5 H3_5 126.0 . . ?
C4_5 C3_5 H3_5 126.0 . . ?
Fe1_5 C3_5 H3_5 126.0 . . ?
C5_5 C4_5 C3_5 108.2(2) . . ?
C5_5 C4_5 Fe1_5 69.50(16) . . ?
C3_5 C4_5 Fe1_5 69.70(17) . . ?
C5_5 C4_5 H4_5 125.9 . . ?
C3_5 C4_5 H4_5 125.9 . . ?
Fe1_5 C4_5 H4_5 126.5 . . ?
C4_5 C5_5 C1_5 108.8(2) . . ?
C4_5 C5_5 Fe1_5 69.99(16) . . ?
C1_5 C5_5 Fe1_5 70.44(15) . . ?
C4_5 C5_5 H5_5 125.6 . . ?
C1_5 C5_5 H5_5 125.6 . . ?
Fe1_5 C5_5 H5_5 125.6 . . ?
C10_5 C6_5 C7_5 107.1(3) . . ?
C10_5 C6_5 Fe1_5 70.33(18) . . ?
C7_5 C6_5 Fe1_5 68.68(19) . . ?
C10_5 C6_5 H6_5 126.5 . . ?
C7_5 C6_5 H6_5 126.5 . . ?
Fe1_5 C6_5 H6_5 126.1 . . ?
C8_5 C7_5 C6_5 107.6(3) . . ?
C8_5 C7_5 Fe1_5 70.09(19) . . ?
C6_5 C7_5 Fe1_5 69.97(19) . . ?
C8_5 C7_5 H7_5 126.2 . . ?
C6_5 C7_5 H7_5 126.2 . . ?
Fe1_5 C7_5 H7_5 125.3 . . ?
C9_5 C8_5 C7_5 108.6(3) . . ?
C9_5 C8_5 Fe1_5 70.10(17) . . ?
C7_5 C8_5 Fe1_5 69.45(18) . . ?
C9_5 C8_5 H8_5 125.7 . . ?
C7_5 C8_5 H8_5 125.7 . . ?
Fe1_5 C8_5 H8_5 126.3 . . ?
C8_5 C9_5 C10_5 108.2(3) . . ?
C8_5 C9_5 Fe1_5 69.89(17) . . ?
C10_5 C9_5 Fe1_5 70.34(16) . . ?
C8_5 C9_5 H9_5 125.9 . . ?
C10_5 C9_5 H9_5 125.9 . . ?
Fe1_5 C9_5 H9_5 125.5 . . ?
C6_5 C10_5 C9_5 108.5(3) . . ?
C6_5 C10_5 Fe1_5 69.69(18) . . ?
C9_5 C10_5 Fe1_5 69.23(18) . . ?
C6_5 C10_5 H10_5 125.8 . . ?
C9_5 C10_5 H10_5 125.8 . . ?
Fe1_5 C10_5 H10_5 126.9 . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_test11_a
_database_code_depnum_ccdc_archive 'CCDC 2252617'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-06-12 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         'C64 H56 B4 Fe4 N4, 4(C H2 Cl2)'
_chemical_formula_sum            'C68 H64 B4 Cl8 Fe4 N4'
_chemical_formula_weight         1487.47

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'
Cl Cl 0.1484 0.1585 '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                   22.807(5)
_cell_length_b                   20.081(6)
_cell_length_c                   15.326(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.023(10)
_cell_angle_gamma                90
_cell_volume                     6411(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5842
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.267
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5705
_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            27368
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6581
_reflns_number_gt                4900
_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 crystal had three voids filled with solvent (DCM), two on a symmetry element.
The DCM molecules on the symmetry element was two-fold disordered. The geometry is restrained by DFIX (CL1 CL2), DFIX (C1, CL1, C1 CL2) and the SAME command.
ADPs were restrained using 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)+(0.0891P)²+66.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6581
_refine_ls_number_parameters     421
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.102
_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
N1_1 N 0.3545(2) 0.2045(2) 0.8539(3) 0.0184(8) Uani 1 1 d . . . . .
H1_1 H 0.320600 0.180241 0.845934 0.022 Uiso 1 1 calc R U . . .
C1_1 C 0.3480(2) 0.2409(2) 0.7707(3) 0.0169(9) Uani 1 1 d . . . . .
B1_1 B 0.4035(3) 0.1994(3) 0.9456(4) 0.0166(11) Uani 1 1 d . . . . .
N2_1 N 0.31569(19) 0.3425(2) 0.5131(3) 0.0218(9) Uani 1 1 d . . . . .
H2_1 H 0.279133 0.364499 0.491458 0.031(16) Uiso 1 1 calc R . . . .
C2_1 C 0.3999(2) 0.2651(2) 0.7545(3) 0.0173(10) Uani 1 1 d . . . . .
H2A_1 H 0.442326 0.258386 0.801230 0.022(14) Uiso 1 1 calc R . . . .
B2_1 B 0.3488(3) 0.3479(3) 0.4540(4) 0.0179(11) Uani 1 1 d . . . . .
C3_1 C 0.3903(2) 0.2991(2) 0.6704(3) 0.0172(10) Uani 1 1 d . . . . .
H3_1 H 0.426189 0.315634 0.660706 0.016(13) Uiso 1 1 calc R . . . .
C4_1 C 0.3288(2) 0.3091(2) 0.6006(3) 0.0187(10) Uani 1 1 d . . . . .
C5_1 C 0.2775(2) 0.2849(3) 0.6177(4) 0.0228(11) Uani 1 1 d . . . . .
H5_1 H 0.235071 0.291338 0.571089 0.043(18) Uiso 1 1 calc R . . . .
C6_1 C 0.2869(2) 0.2516(3) 0.7012(3) 0.0219(10) Uani 1 1 d . . . . .
H6_1 H 0.250848 0.235739 0.710980 0.017(13) Uiso 1 1 calc R . . . .
C7_1 C 0.4144(2) 0.3103(2) 0.4779(3) 0.0163(9) Uani 1 1 d . . . . .
C8_1 C 0.4182(2) 0.2414(2) 0.4923(3) 0.0187(10) Uani 1 1 d . . . . .
H8_1 H 0.381035 0.217713 0.487848 0.022 Uiso 1 1 calc R U . . .
C9_1 C 0.4748(2) 0.2067(2) 0.5130(3) 0.0167(9) Uani 1 1 d . . . . .
H9_1 H 0.475075 0.159636 0.519719 0.020 Uiso 1 1 calc R U . . .
C10_1 C 0.5314(2) 0.2391(2) 0.5241(3) 0.0156(9) Uani 1 1 d . . . . .
C11_1 C 0.5280(2) 0.3079(2) 0.5084(3) 0.0184(10) Uani 1 1 d . . . . .
H11_1 H 0.565529 0.331613 0.514431 0.022 Uiso 1 1 calc R U . . .
C12_1 C 0.4705(2) 0.3421(2) 0.4842(3) 0.0186(10) Uani 1 1 d . . . . .
H12_1 H 0.469243 0.388514 0.471480 0.022 Uiso 1 1 calc R U . . .
Fe1_2 Fe 0.37410(3) 0.18805(3) 1.12901(5) 0.0174(2) Uani 1 1 d . . . . .
C1_2 C 0.3932(2) 0.1510(2) 1.0181(3) 0.0169(9) Uani 1 1 d . . . . .
C2_2 C 0.4415(2) 0.1314(2) 1.1085(3) 0.0204(10) Uani 1 1 d . . . . .
H2_2 H 0.485857 0.141736 1.130988 0.024 Uiso 1 1 calc R U . . .
C3_2 C 0.4128(3) 0.0939(2) 1.1595(3) 0.0227(11) Uani 1 1 d . . . . .
H3_2 H 0.434536 0.074715 1.220979 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.3460(3) 0.0903(3) 1.1024(4) 0.0253(11) Uani 1 1 d . . . . .
H4_2 H 0.315020 0.068465 1.119012 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.3335(2) 0.1252(2) 1.0157(3) 0.0203(10) Uani 1 1 d . . . . .
H5_2 H 0.292477 0.130517 0.964539 0.024 Uiso 1 1 calc R U . . .
C6_2 C 0.4087(3) 0.2822(3) 1.1714(4) 0.0252(11) Uani 1 1 d . . . . .
H6_2 H 0.445199 0.301156 1.165856 0.030 Uiso 1 1 calc R U . . .
C7_2 C 0.4089(3) 0.2455(3) 1.2509(4) 0.0257(11) Uani 1 1 d . . . . .
H7_2 H 0.445407 0.236252 1.308176 0.031 Uiso 1 1 calc R U . . .
C8_2 C 0.3449(3) 0.2252(3) 1.2295(4) 0.0266(11) Uani 1 1 d . . . . .
H8_2 H 0.331100 0.199568 1.269687 0.032 Uiso 1 1 calc R U . . .
C9_2 C 0.3050(3) 0.2502(3) 1.1369(4) 0.0280(12) Uani 1 1 d . . . . .
H9_2 H 0.259884 0.244261 1.104579 0.034 Uiso 1 1 calc R U . . .
C10_2 C 0.3450(3) 0.2854(3) 1.1021(4) 0.0266(11) Uani 1 1 d . . . . .
H10_2 H 0.331106 0.307458 1.042239 0.032 Uiso 1 1 calc R U . . .
Fe2_3 Fe 0.32483(4) 0.48665(4) 0.34345(5) 0.0218(2) Uani 1 1 d . . . . .
C1_3 C 0.3142(2) 0.3867(2) 0.3580(3) 0.0218(10) Uani 1 1 d . . . . .
C2_3 C 0.3380(3) 0.3985(3) 0.2863(4) 0.0262(11) Uani 1 1 d . . . . .
H2_3 H 0.377172 0.381765 0.286902 0.031 Uiso 1 1 calc R U . . .
C3_3 C 0.2933(3) 0.4393(3) 0.2140(4) 0.0368(14) Uani 1 1 d . . . . .
H3_3 H 0.297664 0.454806 0.158370 0.044 Uiso 1 1 calc R U . . .
C4_3 C 0.2412(3) 0.4529(3) 0.2387(4) 0.0369(14) Uani 1 1 d . . . . .
H4_3 H 0.204368 0.478746 0.202578 0.044 Uiso 1 1 calc R U . . .
C5_3 C 0.2536(3) 0.4211(3) 0.3272(4) 0.0297(12) Uani 1 1 d . . . . .
H5_3 H 0.226551 0.422274 0.360666 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.3903(3) 0.5200(3) 0.4723(5) 0.051(2) Uani 1 1 d . . . . .
H6_3 H 0.412447 0.493311 0.527123 0.062 Uiso 1 1 calc R U . . .
C7_3 C 0.4111(3) 0.5345(3) 0.4002(7) 0.055(2) Uani 1 1 d . . . . .
H7_3 H 0.449989 0.519877 0.397561 0.066 Uiso 1 1 calc R U . . .
C8_3 C 0.3631(4) 0.5757(3) 0.3310(6) 0.0512(19) Uani 1 1 d . . . . .
H8_3 H 0.364168 0.592906 0.273934 0.061 Uiso 1 1 calc R U . . .
C9_3 C 0.3140(3) 0.5857(3) 0.3630(5) 0.0375(14) Uani 1 1 d . . . . .
H9_3 H 0.276032 0.611173 0.331567 0.045 Uiso 1 1 calc R U . . .
C10_3 C 0.3311(3) 0.5516(3) 0.4494(4) 0.0431(16) Uani 1 1 d . . . . .
H10_3 H 0.306457 0.550113 0.486659 0.052 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.40044(17) 0.06118(17) 0.3802(2) 0.0517(10) Uiso 0.588(6) 1 d D U P A
1
Cl2_4 Cl 0.3189(2) 0.0707(2) 0.4675(3) 0.0728(13) Uiso 0.588(6) 1 d D U P A 1
C1_4 C 0.3929(4) 0.0327(6) 0.4856(6) 0.029(2) Uiso 0.588(6) 1 d D U P A 1
H1A_4 H 0.390436 -0.016508 0.487527 0.035 Uiso 0.588(6) 1 calc R U P A 1
H1B_4 H 0.428320 0.048907 0.544433 0.035 Uiso 0.588(6) 1 calc R U P A 1
Cl1_5 Cl 0.4297(2) 0.0365(2) 0.4143(3) 0.0453(13) Uiso 0.412(6) 1 d D U P A 2
Cl2_5 Cl 0.3543(3) 0.0781(3) 0.5282(4) 0.0598(16) Uiso 0.412(6) 1 d D U P A 2
C1_5 C 0.4012(13) 0.0185(8) 0.5023(17) 0.078(8) Uiso 0.412(6) 1 d D U P A 2
H1A_5 H 0.375671 -0.023013 0.483079 0.094 Uiso 0.412(6) 1 calc R U P A 2
H1B_5 H 0.438864 0.008757 0.562336 0.094 Uiso 0.412(6) 1 calc R U P A 2
Cl1_6 Cl 0.530(3) 0.090(5) 0.748(7) 0.34(4) Uiso 0.117(5) 1 d D U P A -1
Cl2_6 Cl 0.392(3) 0.087(6) 0.636(7) 0.37(4) Uiso 0.117(5) 1 d D U P A -1
C1_6 C 0.468(4) 0.076(17) 0.633(8) 0.38(5) Uiso 0.117(5) 1 d D U P A -1
H1A_6 H 0.472882 0.107434 0.586580 0.462 Uiso 0.117(5) 1 calc R U P A -1
H1B_6 H 0.471775 0.030215 0.612301 0.462 Uiso 0.117(5) 1 calc R U P A -1
Cl1_7 Cl 0.5459(2) 0.0809(2) 0.7034(4) 0.0323(14) Uiso 0.383(5) 1 d D U P A -2
Cl2_7 Cl 0.4438(3) 0.0877(3) 0.7707(5) 0.0429(18) Uiso 0.383(5) 1 d D U P A -2
C1_7 C 0.5040(14) 0.1332(5) 0.752(3) 0.034(3) Uiso 0.383(5) 1 d D U P A -2
H1A_7 H 0.534522 0.152180 0.812943 0.041 Uiso 0.383(5) 1 calc R U P A -2
H1B_7 H 0.484118 0.170451 0.707100 0.041 Uiso 0.383(5) 1 calc R U P A -2
Cl1_8 Cl 0.457(2) 0.547(2) 0.707(4) 0.29(3) Uiso 0.187(7) 1 d D U P B -1
Cl2_8 Cl 0.5612(7) 0.4601(7) 0.8246(10) 0.079(5) Uiso 0.187(7) 1 d D U P B -1
C1_8 C 0.5364(19) 0.5437(8) 0.796(3) 0.055(11) Uiso 0.187(7) 1 d D U P B -1
H1A_8 H 0.565523 0.566262 0.771509 0.066 Uiso 0.187(7) 1 calc R U P B -1
H1B_8 H 0.539090 0.567394 0.853684 0.066 Uiso 0.187(7) 1 calc R U P B -1
Cl1_9 Cl 0.4829(3) 0.5705(3) 0.7033(4) 0.054(2) Uiso 0.313(7) 1 d DG U P B -2
Cl2_9 Cl 0.5166(5) 0.4386(3) 0.7841(6) 0.085(3) Uiso 0.313(7) 1 d DG U P B -2
C1_9 C 0.4584(16) 0.5015(15) 0.751(5) 0.21(3) Uiso 0.313(7) 1 d DG U P B -2
H1A_9 H 0.451272 0.515758 0.808113 0.256 Uiso 0.313(7) 1 calc R U P B -2
H1B_9 H 0.417375 0.484004 0.703443 0.256 Uiso 0.313(7) 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 B1_1 1.400(7) . ?
N1_1 C1_1 1.423(6) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C6_1 1.382(7) . ?
C1_1 C2_1 1.393(7) . ?
B1_1 C1_2 1.563(7) . ?
B1_1 C10_1 1.579(7) 2_656 ?
N2_1 B2_1 1.399(7) . ?
N2_1 C4_1 1.418(6) . ?
N2_1 H2_1 0.8800 . ?
C2_1 C3_1 1.395(6) . ?
C2_1 H2A_1 0.9500 . ?
B2_1 C1_3 1.565(7) . ?
B2_1 C7_1 1.581(7) . ?
C3_1 C4_1 1.389(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.386(7) . ?
C5_1 C6_1 1.380(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C12_1 1.397(7) . ?
C7_1 C8_1 1.399(7) . ?
C8_1 C9_1 1.385(7) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.392(7) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.399(7) . ?
C11_1 C12_1 1.391(7) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
Fe1_2 C2_2 2.037(5) . ?
Fe1_2 C5_2 2.040(5) . ?
Fe1_2 C6_2 2.049(5) . ?
Fe1_2 C8_2 2.051(5) . ?
Fe1_2 C10_2 2.052(5) . ?
Fe1_2 C9_2 2.052(5) . ?
Fe1_2 C4_2 2.054(5) . ?
Fe1_2 C3_2 2.058(5) . ?
Fe1_2 C1_2 2.058(4) . ?
Fe1_2 C7_2 2.060(5) . ?
C1_2 C2_2 1.430(7) . ?
C1_2 C5_2 1.445(7) . ?
C2_2 C3_2 1.422(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.416(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.425(7) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C10_2 1.410(8) . ?
C6_2 C7_2 1.422(7) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.419(8) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.429(8) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.418(8) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
Fe2_3 C5_3 2.025(5) . ?
Fe2_3 C8_3 2.032(6) . ?
Fe2_3 C7_3 2.040(6) . ?
Fe2_3 C9_3 2.042(6) . ?
Fe2_3 C10_3 2.042(6) . ?
Fe2_3 C6_3 2.043(6) . ?
Fe2_3 C1_3 2.044(5) . ?
Fe2_3 C4_3 2.045(6) . ?
Fe2_3 C3_3 2.049(6) . ?
Fe2_3 C2_3 2.052(5) . ?
C1_3 C2_3 1.429(7) . ?
C1_3 C5_3 1.441(7) . ?
C2_3 C3_3 1.422(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.414(9) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.419(8) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.399(12) . ?
C6_3 C10_3 1.403(10) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.436(11) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.408(10) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.398(9) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
Cl1_4 C1_4 1.787(7) . ?
Cl2_4 C1_4 1.769(7) . ?
Cl2_4 Cl2_6 2.46(8) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
Cl1_5 C1_5 1.757(8) . ?
Cl2_5 C1_5 1.756(8) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
Cl1_6 C1_6 1.771(9) . ?
Cl2_6 C1_6 1.769(9) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
Cl1_7 C1_7 1.770(8) . ?
Cl2_7 C1_7 1.770(8) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
Cl1_8 C1_8 1.772(9) . ?
Cl2_8 C1_8 1.770(9) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
Cl1_9 C1_9 1.763(4) . ?
Cl2_9 C1_9 1.751(4) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?

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
B1_1 N1_1 C1_1 133.4(4) . . ?
B1_1 N1_1 H1_1 113.3 . . ?
C1_1 N1_1 H1_1 113.3 . . ?
C6_1 C1_1 C2_1 118.1(4) . . ?
C6_1 C1_1 N1_1 118.4(4) . . ?
C2_1 C1_1 N1_1 123.5(4) . . ?
N1_1 B1_1 C1_2 118.1(4) . . ?
N1_1 B1_1 C10_1 121.9(4) . 2_656 ?
C1_2 B1_1 C10_1 120.0(4) . 2_656 ?
B2_1 N2_1 C4_1 133.4(4) . . ?
B2_1 N2_1 H2_1 113.3 . . ?
C4_1 N2_1 H2_1 113.3 . . ?
C1_1 C2_1 C3_1 120.6(4) . . ?
C1_1 C2_1 H2A_1 119.7 . . ?
C3_1 C2_1 H2A_1 119.7 . . ?
N2_1 B2_1 C1_3 116.7(4) . . ?
N2_1 B2_1 C7_1 121.5(4) . . ?
C1_3 B2_1 C7_1 121.5(4) . . ?
C4_1 C3_1 C2_1 120.9(4) . . ?
C4_1 C3_1 H3_1 119.6 . . ?
C2_1 C3_1 H3_1 119.6 . . ?
C5_1 C4_1 C3_1 117.9(4) . . ?
C5_1 C4_1 N2_1 118.4(4) . . ?
C3_1 C4_1 N2_1 123.7(4) . . ?
C6_1 C5_1 C4_1 121.4(5) . . ?
C6_1 C5_1 H5_1 119.3 . . ?
C4_1 C5_1 H5_1 119.3 . . ?
C5_1 C6_1 C1_1 121.1(4) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C1_1 C6_1 H6_1 119.4 . . ?
C12_1 C7_1 C8_1 116.5(4) . . ?
C12_1 C7_1 B2_1 123.5(4) . . ?
C8_1 C7_1 B2_1 120.0(4) . . ?
C9_1 C8_1 C7_1 121.7(4) . . ?
C9_1 C8_1 H8_1 119.2 . . ?
C7_1 C8_1 H8_1 119.2 . . ?
C8_1 C9_1 C10_1 121.6(4) . . ?
C8_1 C9_1 H9_1 119.2 . . ?
C10_1 C9_1 H9_1 119.2 . . ?
C9_1 C10_1 C11_1 117.2(4) . . ?
C9_1 C10_1 B1_1 120.8(4) . 2_656 ?
C11_1 C10_1 B1_1 122.0(4) . 2_656 ?
C12_1 C11_1 C10_1 120.9(4) . . ?
C12_1 C11_1 H11_1 119.6 . . ?
C10_1 C11_1 H11_1 119.6 . . ?
C11_1 C12_1 C7_1 122.0(4) . . ?
C11_1 C12_1 H12_1 119.0 . . ?
C7_1 C12_1 H12_1 119.0 . . ?
C2_2 Fe1_2 C5_2 68.4(2) . . ?
C2_2 Fe1_2 C6_2 110.3(2) . . ?
C5_2 Fe1_2 C6_2 145.5(2) . . ?
C2_2 Fe1_2 C8_2 144.6(2) . . ?
C5_2 Fe1_2 C8_2 133.7(2) . . ?
C6_2 Fe1_2 C8_2 68.1(2) . . ?
C2_2 Fe1_2 C10_2 134.8(2) . . ?
C5_2 Fe1_2 C10_2 114.9(2) . . ?
C6_2 Fe1_2 C10_2 40.2(2) . . ?
C8_2 Fe1_2 C10_2 68.1(2) . . ?
C2_2 Fe1_2 C9_2 174.1(2) . . ?
C5_2 Fe1_2 C9_2 109.4(2) . . ?
C6_2 Fe1_2 C9_2 68.1(2) . . ?
C8_2 Fe1_2 C9_2 40.8(2) . . ?
C10_2 Fe1_2 C9_2 40.4(2) . . ?
C2_2 Fe1_2 C4_2 68.2(2) . . ?
C5_2 Fe1_2 C4_2 40.7(2) . . ?
C6_2 Fe1_2 C4_2 173.4(2) . . ?
C8_2 Fe1_2 C4_2 109.1(2) . . ?
C10_2 Fe1_2 C4_2 145.2(2) . . ?
C9_2 Fe1_2 C4_2 114.1(2) . . ?
C2_2 Fe1_2 C3_2 40.64(19) . . ?
C5_2 Fe1_2 C3_2 68.2(2) . . ?
C6_2 Fe1_2 C3_2 134.5(2) . . ?
C8_2 Fe1_2 C3_2 113.8(2) . . ?
C10_2 Fe1_2 C3_2 174.1(2) . . ?
C9_2 Fe1_2 C3_2 144.5(2) . . ?
C4_2 Fe1_2 C3_2 40.3(2) . . ?
C2_2 Fe1_2 C1_2 40.86(19) . . ?
C5_2 Fe1_2 C1_2 41.29(18) . . ?
C6_2 Fe1_2 C1_2 114.3(2) . . ?
C8_2 Fe1_2 C1_2 173.9(2) . . ?
C10_2 Fe1_2 C1_2 109.8(2) . . ?
C9_2 Fe1_2 C1_2 134.0(2) . . ?
C4_2 Fe1_2 C1_2 69.18(19) . . ?
C3_2 Fe1_2 C1_2 68.91(19) . . ?
C2_2 Fe1_2 C7_2 114.6(2) . . ?
C5_2 Fe1_2 C7_2 173.1(2) . . ?
C6_2 Fe1_2 C7_2 40.5(2) . . ?
C8_2 Fe1_2 C7_2 40.4(2) . . ?
C10_2 Fe1_2 C7_2 67.8(2) . . ?
C9_2 Fe1_2 C7_2 68.2(2) . . ?
C4_2 Fe1_2 C7_2 133.6(2) . . ?
C3_2 Fe1_2 C7_2 109.7(2) . . ?
C1_2 Fe1_2 C7_2 144.9(2) . . ?
C2_2 C1_2 C5_2 105.8(4) . . ?
C2_2 C1_2 B1_1 125.5(4) . . ?
C5_2 C1_2 B1_1 128.2(4) . . ?
C2_2 C1_2 Fe1_2 68.8(3) . . ?
C5_2 C1_2 Fe1_2 68.7(3) . . ?
B1_1 C1_2 Fe1_2 120.4(3) . . ?
C3_2 C2_2 C1_2 109.5(4) . . ?
C3_2 C2_2 Fe1_2 70.5(3) . . ?
C1_2 C2_2 Fe1_2 70.4(3) . . ?
C3_2 C2_2 H2_2 125.3 . . ?
C1_2 C2_2 H2_2 125.3 . . ?
Fe1_2 C2_2 H2_2 125.5 . . ?
C4_2 C3_2 C2_2 107.9(4) . . ?
C4_2 C3_2 Fe1_2 69.7(3) . . ?
C2_2 C3_2 Fe1_2 68.9(3) . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C2_2 C3_2 H3_2 126.0 . . ?
Fe1_2 C3_2 H3_2 126.9 . . ?
C3_2 C4_2 C5_2 108.0(4) . . ?
C3_2 C4_2 Fe1_2 70.0(3) . . ?
C5_2 C4_2 Fe1_2 69.1(3) . . ?
C3_2 C4_2 H4_2 126.0 . . ?
C5_2 C4_2 H4_2 126.0 . . ?
Fe1_2 C4_2 H4_2 126.4 . . ?
C4_2 C5_2 C1_2 108.9(4) . . ?
C4_2 C5_2 Fe1_2 70.2(3) . . ?
C1_2 C5_2 Fe1_2 70.0(3) . . ?
C4_2 C5_2 H5_2 125.6 . . ?
C1_2 C5_2 H5_2 125.6 . . ?
Fe1_2 C5_2 H5_2 125.8 . . ?
C10_2 C6_2 C7_2 108.2(5) . . ?
C10_2 C6_2 Fe1_2 70.0(3) . . ?
C7_2 C6_2 Fe1_2 70.2(3) . . ?
C10_2 C6_2 H6_2 125.9 . . ?
C7_2 C6_2 H6_2 125.9 . . ?
Fe1_2 C6_2 H6_2 125.5 . . ?
C8_2 C7_2 C6_2 107.8(5) . . ?
C8_2 C7_2 Fe1_2 69.5(3) . . ?
C6_2 C7_2 Fe1_2 69.3(3) . . ?
C8_2 C7_2 H7_2 126.1 . . ?
C6_2 C7_2 H7_2 126.1 . . ?
Fe1_2 C7_2 H7_2 126.7 . . ?
C7_2 C8_2 C9_2 108.0(5) . . ?
C7_2 C8_2 Fe1_2 70.2(3) . . ?
C9_2 C8_2 Fe1_2 69.7(3) . . ?
C7_2 C8_2 H8_2 126.0 . . ?
C9_2 C8_2 H8_2 126.0 . . ?
Fe1_2 C8_2 H8_2 125.7 . . ?
C10_2 C9_2 C8_2 107.5(5) . . ?
C10_2 C9_2 Fe1_2 69.8(3) . . ?
C8_2 C9_2 Fe1_2 69.6(3) . . ?
C10_2 C9_2 H9_2 126.3 . . ?
C8_2 C9_2 H9_2 126.3 . . ?
Fe1_2 C9_2 H9_2 126.0 . . ?
C6_2 C10_2 C9_2 108.5(5) . . ?
C6_2 C10_2 Fe1_2 69.8(3) . . ?
C9_2 C10_2 Fe1_2 69.8(3) . . ?
C6_2 C10_2 H10_2 125.7 . . ?
C9_2 C10_2 H10_2 125.7 . . ?
Fe1_2 C10_2 H10_2 126.3 . . ?
C5_3 Fe2_3 C8_3 156.0(3) . . ?
C5_3 Fe2_3 C7_3 160.9(3) . . ?
C8_3 Fe2_3 C7_3 41.3(3) . . ?
C5_3 Fe2_3 C9_3 120.8(3) . . ?
C8_3 Fe2_3 C9_3 40.5(3) . . ?
C7_3 Fe2_3 C9_3 68.4(3) . . ?
C5_3 Fe2_3 C10_3 107.8(3) . . ?
C8_3 Fe2_3 C10_3 67.6(3) . . ?
C7_3 Fe2_3 C10_3 67.5(3) . . ?
C9_3 Fe2_3 C10_3 40.0(3) . . ?
C5_3 Fe2_3 C6_3 124.4(3) . . ?
C8_3 Fe2_3 C6_3 68.3(3) . . ?
C7_3 Fe2_3 C6_3 40.1(3) . . ?
C9_3 Fe2_3 C6_3 67.9(3) . . ?
C10_3 Fe2_3 C6_3 40.2(3) . . ?
C5_3 Fe2_3 C1_3 41.5(2) . . ?
C8_3 Fe2_3 C1_3 161.5(3) . . ?
C7_3 Fe2_3 C1_3 123.5(3) . . ?
C9_3 Fe2_3 C1_3 156.0(2) . . ?
C10_3 Fe2_3 C1_3 120.9(2) . . ?
C6_3 Fe2_3 C1_3 106.8(2) . . ?
C5_3 Fe2_3 C4_3 40.8(2) . . ?
C8_3 Fe2_3 C4_3 121.1(3) . . ?
C7_3 Fe2_3 C4_3 157.0(3) . . ?
C9_3 Fe2_3 C4_3 107.9(3) . . ?
C10_3 Fe2_3 C4_3 125.2(3) . . ?
C6_3 Fe2_3 C4_3 161.5(3) . . ?
C1_3 Fe2_3 C4_3 69.3(2) . . ?
C5_3 Fe2_3 C3_3 68.4(2) . . ?
C8_3 Fe2_3 C3_3 108.2(3) . . ?
C7_3 Fe2_3 C3_3 121.9(3) . . ?
C9_3 Fe2_3 C3_3 125.4(2) . . ?
C10_3 Fe2_3 C3_3 161.8(3) . . ?
C6_3 Fe2_3 C3_3 156.7(3) . . ?
C1_3 Fe2_3 C3_3 68.9(2) . . ?
C4_3 Fe2_3 C3_3 40.4(3) . . ?
C5_3 Fe2_3 C2_3 68.7(2) . . ?
C8_3 Fe2_3 C2_3 125.2(3) . . ?
C7_3 Fe2_3 C2_3 107.8(3) . . ?
C9_3 Fe2_3 C2_3 162.1(2) . . ?
C10_3 Fe2_3 C2_3 156.4(2) . . ?
C6_3 Fe2_3 C2_3 121.2(2) . . ?
C1_3 Fe2_3 C2_3 40.9(2) . . ?
C4_3 Fe2_3 C2_3 68.4(2) . . ?
C3_3 Fe2_3 C2_3 40.6(2) . . ?
C2_3 C1_3 C5_3 106.5(4) . . ?
C2_3 C1_3 B2_1 126.9(5) . . ?
C5_3 C1_3 B2_1 126.5(5) . . ?
C2_3 C1_3 Fe2_3 69.9(3) . . ?
C5_3 C1_3 Fe2_3 68.6(3) . . ?
B2_1 C1_3 Fe2_3 123.8(3) . . ?
C3_3 C2_3 C1_3 108.5(5) . . ?
C3_3 C2_3 Fe2_3 69.6(3) . . ?
C1_3 C2_3 Fe2_3 69.3(3) . . ?
C3_3 C2_3 H2_3 125.7 . . ?
C1_3 C2_3 H2_3 125.7 . . ?
Fe2_3 C2_3 H2_3 127.0 . . ?
C4_3 C3_3 C2_3 108.5(5) . . ?
C4_3 C3_3 Fe2_3 69.6(3) . . ?
C2_3 C3_3 Fe2_3 69.8(3) . . ?
C4_3 C3_3 H3_3 125.8 . . ?
C2_3 C3_3 H3_3 125.8 . . ?
Fe2_3 C3_3 H3_3 126.4 . . ?
C3_3 C4_3 C5_3 107.8(5) . . ?
C3_3 C4_3 Fe2_3 70.0(3) . . ?
C5_3 C4_3 Fe2_3 68.8(3) . . ?
C3_3 C4_3 H4_3 126.1 . . ?
C5_3 C4_3 H4_3 126.1 . . ?
Fe2_3 C4_3 H4_3 126.7 . . ?
C4_3 C5_3 C1_3 108.7(5) . . ?
C4_3 C5_3 Fe2_3 70.3(3) . . ?
C1_3 C5_3 Fe2_3 69.9(3) . . ?
C4_3 C5_3 H5_3 125.7 . . ?
C1_3 C5_3 H5_3 125.7 . . ?
Fe2_3 C5_3 H5_3 125.6 . . ?
C7_3 C6_3 C10_3 108.1(6) . . ?
C7_3 C6_3 Fe2_3 69.8(4) . . ?
C10_3 C6_3 Fe2_3 69.9(4) . . ?
C7_3 C6_3 H6_3 126.0 . . ?
C10_3 C6_3 H6_3 126.0 . . ?
Fe2_3 C6_3 H6_3 125.9 . . ?
C6_3 C7_3 C8_3 107.5(6) . . ?
C6_3 C7_3 Fe2_3 70.1(4) . . ?
C8_3 C7_3 Fe2_3 69.0(4) . . ?
C6_3 C7_3 H7_3 126.2 . . ?
C8_3 C7_3 H7_3 126.2 . . ?
Fe2_3 C7_3 H7_3 126.2 . . ?
C9_3 C8_3 C7_3 107.5(7) . . ?
C9_3 C8_3 Fe2_3 70.2(4) . . ?
C7_3 C8_3 Fe2_3 69.7(4) . . ?
C9_3 C8_3 H8_3 126.2 . . ?
C7_3 C8_3 H8_3 126.2 . . ?
Fe2_3 C8_3 H8_3 125.5 . . ?
C10_3 C9_3 C8_3 107.8(6) . . ?
C10_3 C9_3 Fe2_3 70.0(3) . . ?
C8_3 C9_3 Fe2_3 69.4(3) . . ?
C10_3 C9_3 H9_3 126.1 . . ?
C8_3 C9_3 H9_3 126.1 . . ?
Fe2_3 C9_3 H9_3 126.1 . . ?
C9_3 C10_3 C6_3 109.1(7) . . ?
C9_3 C10_3 Fe2_3 70.0(3) . . ?
C6_3 C10_3 Fe2_3 70.0(4) . . ?
C9_3 C10_3 H10_3 125.4 . . ?
C6_3 C10_3 H10_3 125.4 . . ?
Fe2_3 C10_3 H10_3 126.2 . . ?
C1_4 Cl2_4 Cl2_6 72(2) . . ?
Cl2_4 C1_4 Cl1_4 99.1(4) . . ?
Cl2_4 C1_4 H1A_4 112.0 . . ?
Cl1_4 C1_4 H1A_4 112.0 . . ?
Cl2_4 C1_4 H1B_4 112.0 . . ?
Cl1_4 C1_4 H1B_4 112.0 . . ?
H1A_4 C1_4 H1B_4 109.6 . . ?
Cl2_5 C1_5 Cl1_5 119.0(7) . . ?
Cl2_5 C1_5 H1A_5 107.6 . . ?
Cl1_5 C1_5 H1A_5 107.6 . . ?
Cl2_5 C1_5 H1B_5 107.6 . . ?
Cl1_5 C1_5 H1B_5 107.6 . . ?
H1A_5 C1_5 H1B_5 107.0 . . ?
C1_6 Cl2_6 Cl2_4 102(5) . . ?
Cl2_6 C1_6 Cl1_6 110.7(8) . . ?
Cl2_6 C1_6 H1A_6 109.5 . . ?
Cl1_6 C1_6 H1A_6 109.5 . . ?
Cl2_6 C1_6 H1B_6 109.5 . . ?
Cl1_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 108.1 . . ?
Cl2_7 C1_7 Cl1_7 110.5(5) . . ?
Cl2_7 C1_7 H1A_7 109.5 . . ?
Cl1_7 C1_7 H1A_7 109.5 . . ?
Cl2_7 C1_7 H1B_7 109.5 . . ?
Cl1_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 108.1 . . ?
Cl2_8 C1_8 Cl1_8 110.7(8) . . ?
Cl2_8 C1_8 H1A_8 109.5 . . ?
Cl1_8 C1_8 H1A_8 109.5 . . ?
Cl2_8 C1_8 H1B_8 109.5 . . ?
Cl1_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 108.1 . . ?
Cl2_9 C1_9 Cl1_9 110.8 . . ?
Cl2_9 C1_9 H1A_9 109.5 . . ?
Cl1_9 C1_9 H1A_9 109.5 . . ?
Cl2_9 C1_9 H1B_9 109.5 . . ?
Cl1_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 108.1 . . ?

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 C6_1 -160.2(5) . . . . ?
B1_1 N1_1 C1_1 C2_1 21.2(8) . . . . ?
C1_1 N1_1 B1_1 C1_2 -177.9(4) . . . . ?
C1_1 N1_1 B1_1 C10_1 0.5(8) . . . 2_656 ?
C6_1 C1_1 C2_1 C3_1 0.0(7) . . . . ?
N1_1 C1_1 C2_1 C3_1 178.5(4) . . . . ?
C4_1 N2_1 B2_1 C1_3 175.9(5) . . . . ?
C4_1 N2_1 B2_1 C7_1 2.0(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.7(7) . . . . ?
C2_1 C3_1 C4_1 N2_1 -179.3(4) . . . . ?
B2_1 N2_1 C4_1 C5_1 -147.8(6) . . . . ?
B2_1 N2_1 C4_1 C3_1 32.1(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.3(8) . . . . ?
N2_1 C4_1 C5_1 C6_1 179.7(5) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.3(8) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.4(7) . . . . ?
N1_1 C1_1 C6_1 C5_1 -178.2(5) . . . . ?
N2_1 B2_1 C7_1 C12_1 -126.4(5) . . . . ?
C1_3 B2_1 C7_1 C12_1 60.0(6) . . . . ?
N2_1 B2_1 C7_1 C8_1 54.9(7) . . . . ?
C1_3 B2_1 C7_1 C8_1 -118.8(5) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.8(7) . . . . ?
B2_1 C7_1 C8_1 C9_1 179.7(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 2.6(7) . . . . ?
C8_1 C9_1 C10_1 C11_1 -3.4(7) . . . . ?
C8_1 C9_1 C10_1 B1_1 175.9(4) . . . 2_656 ?
C9_1 C10_1 C11_1 C12_1 0.9(7) . . . . ?
B1_1 C10_1 C11_1 C12_1 -178.4(4) 2_656 . . . ?
C10_1 C11_1 C12_1 C7_1 2.5(7) . . . . ?
C8_1 C7_1 C12_1 C11_1 -3.3(7) . . . . ?
B2_1 C7_1 C12_1 C11_1 177.9(4) . . . . ?
N1_1 B1_1 C1_2 C2_2 169.3(4) . . . . ?
C10_1 B1_1 C1_2 C2_2 -9.1(7) 2_656 . . . ?
N1_1 B1_1 C1_2 C5_2 -20.6(7) . . . . ?
C10_1 B1_1 C1_2 C5_2 161.1(5) 2_656 . . . ?
N1_1 B1_1 C1_2 Fe1_2 -106.3(4) . . . . ?
C10_1 B1_1 C1_2 Fe1_2 75.3(5) 2_656 . . . ?
C5_2 C1_2 C2_2 C3_2 0.8(5) . . . . ?
B1_1 C1_2 C2_2 C3_2 172.8(4) . . . . ?
Fe1_2 C1_2 C2_2 C3_2 59.8(3) . . . . ?
C5_2 C1_2 C2_2 Fe1_2 -59.0(3) . . . . ?
B1_1 C1_2 C2_2 Fe1_2 113.0(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.8(6) . . . . ?
Fe1_2 C2_2 C3_2 C4_2 59.0(4) . . . . ?
C1_2 C2_2 C3_2 Fe1_2 -59.8(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.4(6) . . . . ?
Fe1_2 C3_2 C4_2 C5_2 58.9(3) . . . . ?
C2_2 C3_2 C4_2 Fe1_2 -58.5(3) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.1(6) . . . . ?
Fe1_2 C4_2 C5_2 C1_2 59.5(3) . . . . ?
C3_2 C4_2 C5_2 Fe1_2 -59.4(4) . . . . ?
C2_2 C1_2 C5_2 C4_2 -0.5(5) . . . . ?
B1_1 C1_2 C5_2 C4_2 -172.2(5) . . . . ?
Fe1_2 C1_2 C5_2 C4_2 -59.6(3) . . . . ?
C2_2 C1_2 C5_2 Fe1_2 59.1(3) . . . . ?
B1_1 C1_2 C5_2 Fe1_2 -112.6(5) . . . . ?
C10_2 C6_2 C7_2 C8_2 0.9(6) . . . . ?
Fe1_2 C6_2 C7_2 C8_2 -59.0(4) . . . . ?
C10_2 C6_2 C7_2 Fe1_2 59.9(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.7(6) . . . . ?
Fe1_2 C7_2 C8_2 C9_2 -59.6(4) . . . . ?
C6_2 C7_2 C8_2 Fe1_2 58.9(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.2(6) . . . . ?
Fe1_2 C8_2 C9_2 C10_2 -59.7(4) . . . . ?
C7_2 C8_2 C9_2 Fe1_2 59.9(4) . . . . ?
C7_2 C6_2 C10_2 C9_2 -0.8(6) . . . . ?
Fe1_2 C6_2 C10_2 C9_2 59.2(4) . . . . ?
C7_2 C6_2 C10_2 Fe1_2 -60.0(4) . . . . ?
C8_2 C9_2 C10_2 C6_2 0.4(6) . . . . ?
Fe1_2 C9_2 C10_2 C6_2 -59.2(4) . . . . ?
C8_2 C9_2 C10_2 Fe1_2 59.6(4) . . . . ?
N2_1 B2_1 C1_3 C2_3 -179.7(5) . . . . ?
C7_1 B2_1 C1_3 C2_3 -5.8(8) . . . . ?
N2_1 B2_1 C1_3 C5_3 4.2(8) . . . . ?
C7_1 B2_1 C1_3 C5_3 178.1(5) . . . . ?
N2_1 B2_1 C1_3 Fe2_3 91.2(5) . . . . ?
C7_1 B2_1 C1_3 Fe2_3 -94.9(5) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.4(6) . . . . ?
B2_1 C1_3 C2_3 C3_3 -176.4(5) . . . . ?
Fe2_3 C1_3 C2_3 C3_3 -58.7(4) . . . . ?
C5_3 C1_3 C2_3 Fe2_3 59.1(4) . . . . ?
B2_1 C1_3 C2_3 Fe2_3 -117.7(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.6(6) . . . . ?
Fe2_3 C2_3 C3_3 C4_3 -59.1(4) . . . . ?
C1_3 C2_3 C3_3 Fe2_3 58.5(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.6(7) . . . . ?
Fe2_3 C3_3 C4_3 C5_3 -58.6(4) . . . . ?
C2_3 C3_3 C4_3 Fe2_3 59.2(4) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.4(6) . . . . ?
Fe2_3 C4_3 C5_3 C1_3 -59.7(4) . . . . ?
C3_3 C4_3 C5_3 Fe2_3 59.3(4) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.0(6) . . . . ?
B2_1 C1_3 C5_3 C4_3 176.8(5) . . . . ?
Fe2_3 C1_3 C5_3 C4_3 59.9(4) . . . . ?
C2_3 C1_3 C5_3 Fe2_3 -59.9(3) . . . . ?
B2_1 C1_3 C5_3 Fe2_3 116.9(5) . . . . ?
C10_3 C6_3 C7_3 C8_3 -0.5(7) . . . . ?
Fe2_3 C6_3 C7_3 C8_3 59.1(4) . . . . ?
C10_3 C6_3 C7_3 Fe2_3 -59.6(4) . . . . ?
C6_3 C7_3 C8_3 C9_3 0.5(7) . . . . ?
Fe2_3 C7_3 C8_3 C9_3 60.3(4) . . . . ?
C6_3 C7_3 C8_3 Fe2_3 -59.8(4) . . . . ?
C7_3 C8_3 C9_3 C10_3 -0.2(7) . . . . ?
Fe2_3 C8_3 C9_3 C10_3 59.7(4) . . . . ?
C7_3 C8_3 C9_3 Fe2_3 -59.9(4) . . . . ?
C8_3 C9_3 C10_3 C6_3 -0.1(7) . . . . ?
Fe2_3 C9_3 C10_3 C6_3 59.2(4) . . . . ?
C8_3 C9_3 C10_3 Fe2_3 -59.3(4) . . . . ?
C7_3 C6_3 C10_3 C9_3 0.4(7) . . . . ?
Fe2_3 C6_3 C10_3 C9_3 -59.2(4) . . . . ?
C7_3 C6_3 C10_3 Fe2_3 59.6(5) . . . . ?
Cl2_6 Cl2_4 C1_4 Cl1_4 -136(3) . . . . ?
Cl2_4 Cl2_6 C1_6 Cl1_6 177(15) . . . . ?

_refine_diff_density_max         2.164
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2252616'
loop_
_audit_author_name
_audit_author_address
'Johannes Schneider'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-06-12 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 H14 B Br Fe'
_chemical_formula_sum            'C16 H14 B Br Fe'
_chemical_formula_weight         352.84

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   8.920(4)
_cell_length_b                   11.581(3)
_cell_length_c                   13.820(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                90
_cell_volume                     1403.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7488
_cell_measurement_theta_min      2.31
_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    1.670
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.338
_exptl_absorpt_coefficient_mu    3.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4168
_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            13618
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2894
_reflns_number_gt                2630
_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)+(0.0390P)²+0.5420P] 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         2894
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.41107(3) 0.20282(3) 0.63636(2) 0.01170(10) Uani 1 1 d . . . . .
Br1_1 Br 0.76407(2) 0.14218(2) 0.50610(2) 0.01775(10) Uani 1 1 d . . . . .
C1_1 C 0.6269(3) 0.14672(19) 0.68780(16) 0.0130(5) Uani 1 1 d . . . . .
B1_1 B 0.7290(3) 0.2116(2) 0.63041(18) 0.0131(5) Uani 1 1 d . . . . .
C2_1 C 0.5605(3) 0.1968(2) 0.76718(16) 0.0154(5) Uani 1 1 d . . . . .
H2_1 H 0.599885 0.260982 0.806530 0.018 Uiso 1 1 calc R U . . .
C3_1 C 0.4278(3) 0.1337(2) 0.77580(18) 0.0180(5) Uani 1 1 d . . . . .
H3_1 H 0.362631 0.148618 0.821610 0.022 Uiso 1 1 calc R U . . .
C4_1 C 0.4085(3) 0.0439(2) 0.70378(17) 0.0183(5) Uani 1 1 d . . . . .
H4_1 H 0.328321 -0.011239 0.693533 0.022 Uiso 1 1 calc R U . . .
C5_1 C 0.5290(2) 0.0509(2) 0.65041(16) 0.0152(5) Uani 1 1 d . . . . .
H5_1 H 0.543466 0.000935 0.598394 0.018 Uiso 1 1 calc R U . . .
C6_1 C 0.4086(3) 0.3266(2) 0.52941(18) 0.0201(5) Uani 1 1 d . . . . .
H6_1 H 0.494907 0.356958 0.506736 0.024 Uiso 1 1 calc R U . . .
C7_1 C 0.3436(3) 0.3711(2) 0.60778(19) 0.0236(6) Uani 1 1 d . . . . .
H7_1 H 0.378891 0.436385 0.647067 0.028 Uiso 1 1 calc R U . . .
C8_1 C 0.2170(3) 0.3015(2) 0.6173(2) 0.0254(6) Uani 1 1 d . . . . .
H8_1 H 0.152227 0.312205 0.664071 0.030 Uiso 1 1 calc R U . . .
C9_1 C 0.2033(3) 0.2133(2) 0.54549(19) 0.0222(5) Uani 1 1 d . . . . .
H9_1 H 0.128020 0.154249 0.535757 0.027 Uiso 1 1 calc R U . . .
C10_1 C 0.3218(3) 0.2284(2) 0.49045(17) 0.0204(5) Uani 1 1 d . . . . .
H10_1 H 0.339842 0.181491 0.437345 0.024 Uiso 1 1 calc R U . . .
C1_2 C 0.8186(2) 0.3246(2) 0.66275(17) 0.0135(4) Uani 1 1 d . . . . .
C2_2 C 0.8899(3) 0.3398(2) 0.76142(18) 0.0153(5) Uani 1 1 d . . . . .
H2_2 H 0.880470 0.281535 0.808281 0.018 Uiso 1 1 calc R U . . .
C3_2 C 0.9735(3) 0.4382(2) 0.79146(18) 0.0198(5) Uani 1 1 d . . . . .
H3_2 H 1.023277 0.445919 0.858019 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.9846(3) 0.5252(2) 0.7246(2) 0.0242(6) Uani 1 1 d . . . . .
H4_2 H 1.040107 0.593468 0.745841 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.9153(3) 0.5135(2) 0.6267(2) 0.0241(6) Uani 1 1 d . . . . .
H5_2 H 0.922340 0.573778 0.581149 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.8356(3) 0.4129(2) 0.59582(18) 0.0183(5) Uani 1 1 d . . . . .
H6_2 H 0.791695 0.403811 0.528274 0.022 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 2.033(2) . ?
Fe1_1 C5_1 2.040(2) . ?
Fe1_1 C2_1 2.042(2) . ?
Fe1_1 C9_1 2.044(2) . ?
Fe1_1 C10_1 2.050(2) . ?
Fe1_1 C8_1 2.051(3) . ?
Fe1_1 C6_1 2.057(2) . ?
Fe1_1 C7_1 2.057(2) . ?
Fe1_1 C4_1 2.065(2) . ?
Fe1_1 C3_1 2.066(2) . ?
Br1_1 B1_1 1.973(3) . ?
C1_1 C5_1 1.447(3) . ?
C1_1 C2_1 1.458(3) . ?
C1_1 B1_1 1.512(3) . ?
B1_1 C1_2 1.556(3) . ?
C2_1 C3_1 1.414(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.429(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.412(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.415(4) . ?
C6_1 C10_1 1.426(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.413(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.415(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.421(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C1_2 C6_2 1.406(3) . ?
C1_2 C2_2 1.407(3) . ?
C2_2 C3_2 1.383(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.383(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.391(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_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 C5_1 41.62(9) . . ?
C1_1 Fe1_1 C2_1 41.93(9) . . ?
C5_1 Fe1_1 C2_1 69.16(9) . . ?
C1_1 Fe1_1 C9_1 158.18(10) . . ?
C5_1 Fe1_1 C9_1 120.23(10) . . ?
C2_1 Fe1_1 C9_1 156.67(10) . . ?
C1_1 Fe1_1 C10_1 124.29(10) . . ?
C5_1 Fe1_1 C10_1 108.61(10) . . ?
C2_1 Fe1_1 C10_1 161.71(10) . . ?
C9_1 Fe1_1 C10_1 40.62(10) . . ?
C1_1 Fe1_1 C8_1 161.09(10) . . ?
C5_1 Fe1_1 C8_1 154.31(10) . . ?
C2_1 Fe1_1 C8_1 122.14(10) . . ?
C9_1 Fe1_1 C8_1 40.43(11) . . ?
C10_1 Fe1_1 C8_1 68.03(10) . . ?
C1_1 Fe1_1 C6_1 111.07(10) . . ?
C5_1 Fe1_1 C6_1 127.39(10) . . ?
C2_1 Fe1_1 C6_1 125.44(10) . . ?
C9_1 Fe1_1 C6_1 68.13(10) . . ?
C10_1 Fe1_1 C6_1 40.63(10) . . ?
C8_1 Fe1_1 C6_1 67.72(10) . . ?
C1_1 Fe1_1 C7_1 126.52(10) . . ?
C5_1 Fe1_1 C7_1 164.33(11) . . ?
C2_1 Fe1_1 C7_1 108.87(10) . . ?
C9_1 Fe1_1 C7_1 67.99(10) . . ?
C10_1 Fe1_1 C7_1 68.08(10) . . ?
C8_1 Fe1_1 C7_1 40.23(11) . . ?
C6_1 Fe1_1 C7_1 40.25(10) . . ?
C1_1 Fe1_1 C4_1 69.21(9) . . ?
C5_1 Fe1_1 C4_1 40.24(9) . . ?
C2_1 Fe1_1 C4_1 68.23(9) . . ?
C9_1 Fe1_1 C4_1 104.27(10) . . ?
C10_1 Fe1_1 C4_1 122.56(10) . . ?
C8_1 Fe1_1 C4_1 118.44(11) . . ?
C6_1 Fe1_1 C4_1 161.12(10) . . ?
C7_1 Fe1_1 C4_1 154.74(11) . . ?
C1_1 Fe1_1 C3_1 69.36(10) . . ?
C5_1 Fe1_1 C3_1 68.24(9) . . ?
C2_1 Fe1_1 C3_1 40.26(9) . . ?
C9_1 Fe1_1 C3_1 119.93(10) . . ?
C10_1 Fe1_1 C3_1 157.23(10) . . ?
C8_1 Fe1_1 C3_1 104.54(10) . . ?
C6_1 Fe1_1 C3_1 158.36(10) . . ?
C7_1 Fe1_1 C3_1 120.98(10) . . ?
C4_1 Fe1_1 C3_1 40.46(9) . . ?
C5_1 C1_1 C2_1 105.8(2) . . ?
C5_1 C1_1 B1_1 125.1(2) . . ?
C2_1 C1_1 B1_1 124.3(2) . . ?
C5_1 C1_1 Fe1_1 69.45(13) . . ?
C2_1 C1_1 Fe1_1 69.37(13) . . ?
B1_1 C1_1 Fe1_1 106.28(15) . . ?
C1_1 B1_1 C1_2 126.5(2) . . ?
C1_1 B1_1 Br1_1 117.45(17) . . ?
C1_2 B1_1 Br1_1 115.97(17) . . ?
C3_1 C2_1 C1_1 108.6(2) . . ?
C3_1 C2_1 Fe1_1 70.78(13) . . ?
C1_1 C2_1 Fe1_1 68.70(13) . . ?
C3_1 C2_1 H2_1 125.7 . . ?
C1_1 C2_1 H2_1 125.7 . . ?
Fe1_1 C2_1 H2_1 126.4 . . ?
C2_1 C3_1 C4_1 108.3(2) . . ?
C2_1 C3_1 Fe1_1 68.96(13) . . ?
C4_1 C3_1 Fe1_1 69.71(14) . . ?
C2_1 C3_1 H3_1 125.9 . . ?
C4_1 C3_1 H3_1 125.9 . . ?
Fe1_1 C3_1 H3_1 127.0 . . ?
C5_1 C4_1 C3_1 108.4(2) . . ?
C5_1 C4_1 Fe1_1 68.95(13) . . ?
C3_1 C4_1 Fe1_1 69.83(14) . . ?
C5_1 C4_1 H4_1 125.8 . . ?
C3_1 C4_1 H4_1 125.8 . . ?
Fe1_1 C4_1 H4_1 127.0 . . ?
C4_1 C5_1 C1_1 109.0(2) . . ?
C4_1 C5_1 Fe1_1 70.81(14) . . ?
C1_1 C5_1 Fe1_1 68.92(13) . . ?
C4_1 C5_1 H5_1 125.5 . . ?
C1_1 C5_1 H5_1 125.5 . . ?
Fe1_1 C5_1 H5_1 126.3 . . ?
C7_1 C6_1 C10_1 108.0(2) . . ?
C7_1 C6_1 Fe1_1 69.89(14) . . ?
C10_1 C6_1 Fe1_1 69.44(14) . . ?
C7_1 C6_1 H6_1 126.0 . . ?
C10_1 C6_1 H6_1 126.0 . . ?
Fe1_1 C6_1 H6_1 126.3 . . ?
C8_1 C7_1 C6_1 108.0(2) . . ?
C8_1 C7_1 Fe1_1 69.65(15) . . ?
C6_1 C7_1 Fe1_1 69.86(14) . . ?
C8_1 C7_1 H7_1 126.0 . . ?
C6_1 C7_1 H7_1 126.0 . . ?
Fe1_1 C7_1 H7_1 126.1 . . ?
C7_1 C8_1 C9_1 108.4(2) . . ?
C7_1 C8_1 Fe1_1 70.12(14) . . ?
C9_1 C8_1 Fe1_1 69.54(14) . . ?
C7_1 C8_1 H8_1 125.8 . . ?
C9_1 C8_1 H8_1 125.8 . . ?
Fe1_1 C8_1 H8_1 126.1 . . ?
C8_1 C9_1 C10_1 108.0(2) . . ?
C8_1 C9_1 Fe1_1 70.04(14) . . ?
C10_1 C9_1 Fe1_1 69.91(14) . . ?
C8_1 C9_1 H9_1 126.0 . . ?
C10_1 C9_1 H9_1 126.0 . . ?
Fe1_1 C9_1 H9_1 125.6 . . ?
C9_1 C10_1 C6_1 107.6(2) . . ?
C9_1 C10_1 Fe1_1 69.47(14) . . ?
C6_1 C10_1 Fe1_1 69.93(13) . . ?
C9_1 C10_1 H10_1 126.2 . . ?
C6_1 C10_1 H10_1 126.2 . . ?
Fe1_1 C10_1 H10_1 126.0 . . ?
C6_2 C1_2 C2_2 117.5(2) . . ?
C6_2 C1_2 B1_1 122.3(2) . . ?
C2_2 C1_2 B1_1 120.1(2) . . ?
C3_2 C2_2 C1_2 121.2(2) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C2_2 C3_2 C4_2 120.0(2) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.4(2) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.6(2) . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C5_2 C6_2 C1_2 121.2(2) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C1_2 C6_2 H6_2 119.4 . . ?

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
C5_1 C1_1 B1_1 C1_2 171.2(2) . . . . ?
C2_1 C1_1 B1_1 C1_2 19.3(4) . . . . ?
Fe1_1 C1_1 B1_1 C1_2 95.2(2) . . . . ?
C5_1 C1_1 B1_1 Br1_1 -13.1(3) . . . . ?
C2_1 C1_1 B1_1 Br1_1 -164.93(17) . . . . ?
Fe1_1 C1_1 B1_1 Br1_1 -89.12(16) . . . . ?
C5_1 C1_1 C2_1 C3_1 -0.5(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 155.8(2) . . . . ?
Fe1_1 C1_1 C2_1 C3_1 59.73(16) . . . . ?
C5_1 C1_1 C2_1 Fe1_1 -60.26(15) . . . . ?
B1_1 C1_1 C2_1 Fe1_1 96.1(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.3(3) . . . . ?
Fe1_1 C2_1 C3_1 C4_1 58.79(17) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 -58.45(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0(3) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 58.31(16) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 -58.32(17) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.3(3) . . . . ?
Fe1_1 C4_1 C5_1 C1_1 58.53(16) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 -58.85(17) . . . . ?
C2_1 C1_1 C5_1 C4_1 0.5(2) . . . . ?
B1_1 C1_1 C5_1 C4_1 -155.6(2) . . . . ?
Fe1_1 C1_1 C5_1 C4_1 -59.68(16) . . . . ?
C2_1 C1_1 C5_1 Fe1_1 60.20(15) . . . . ?
B1_1 C1_1 C5_1 Fe1_1 -95.9(2) . . . . ?
C10_1 C6_1 C7_1 C8_1 -0.2(3) . . . . ?
Fe1_1 C6_1 C7_1 C8_1 -59.40(17) . . . . ?
C10_1 C6_1 C7_1 Fe1_1 59.17(17) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.3(3) . . . . ?
Fe1_1 C7_1 C8_1 C9_1 -59.21(17) . . . . ?
C6_1 C7_1 C8_1 Fe1_1 59.53(17) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.3(3) . . . . ?
Fe1_1 C8_1 C9_1 C10_1 -59.86(17) . . . . ?
C7_1 C8_1 C9_1 Fe1_1 59.58(18) . . . . ?
C8_1 C9_1 C10_1 C6_1 0.1(3) . . . . ?
Fe1_1 C9_1 C10_1 C6_1 -59.81(16) . . . . ?
C8_1 C9_1 C10_1 Fe1_1 59.94(17) . . . . ?
C7_1 C6_1 C10_1 C9_1 0.1(3) . . . . ?
Fe1_1 C6_1 C10_1 C9_1 59.52(16) . . . . ?
C7_1 C6_1 C10_1 Fe1_1 -59.45(17) . . . . ?
C1_1 B1_1 C1_2 C6_2 -142.1(2) . . . . ?
Br1_1 B1_1 C1_2 C6_2 42.1(3) . . . . ?
C1_1 B1_1 C1_2 C2_2 39.7(3) . . . . ?
Br1_1 B1_1 C1_2 C2_2 -136.09(19) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 178.3(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.8(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.5(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.6(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.5(4) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.2(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 179.5(2) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.106



