# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa2798
_database_code_depnum_ccdc_archive 'CCDC 2120063'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-06 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 H16 B2 Fe N4'
_chemical_formula_sum            'C16 H16 B2 Fe N4'
_chemical_formula_weight         341.80

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   7.5278(8)
_cell_length_b                   8.0007(9)
_cell_length_c                   12.8810(14)
_cell_angle_alpha                98.677(9)
_cell_angle_beta                 90.081(8)
_cell_angle_gamma                106.197(8)
_cell_volume                     735.70(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5235
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.026
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5235
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         25.612
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             2688
_reflns_number_gt                2349
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.1603P)²+0.4775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2688
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25354(7) 0.70331(8) 0.24981(5) 0.0253(3) Uani 1 1 d . . . . .
B1 B 0.0641(6) 0.2833(7) 0.1891(4) 0.0260(10) Uani 1 1 d . . . . .
H1 H -0.062(7) 0.171(7) 0.147(4) 0.030(13) Uiso 1 1 d . . . . .
B2 B 0.4270(7) 0.4033(7) 0.3121(4) 0.0272(10) Uani 1 1 d . . . . .
H2 H 0.546(9) 0.382(9) 0.357(5) 0.054(18) Uiso 1 1 d . . . . .
N1 N 0.0794(5) 0.2546(5) 0.3061(3) 0.0259(8) Uani 1 1 d . . . . .
N2 N 0.2442(5) 0.3073(5) 0.3613(3) 0.0262(8) Uani 1 1 d . . . . .
C3 C 0.2124(6) 0.2791(6) 0.4616(4) 0.0302(10) Uani 1 1 d . . . . .
H3 H 0.304242 0.304030 0.516816 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0257(7) 0.2087(7) 0.4703(4) 0.0336(10) Uani 1 1 d . . . . .
H4 H -0.035603 0.176901 0.531860 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0554(6) 0.1933(6) 0.3716(4) 0.0307(10) Uani 1 1 d . . . . .
H5 H -0.183855 0.147419 0.353025 0.037 Uiso 1 1 calc R U . . .
N11 N 0.2438(5) 0.2533(5) 0.1392(3) 0.0265(8) Uani 1 1 d . . . . .
N12 N 0.4090(5) 0.3082(5) 0.1950(3) 0.0258(8) Uani 1 1 d . . . . .
C13 C 0.5424(6) 0.2828(6) 0.1296(4) 0.0309(10) Uani 1 1 d . . . . .
H13 H 0.670443 0.309761 0.148420 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4608(7) 0.2106(7) 0.0303(4) 0.0350(11) Uani 1 1 d . . . . .
H14 H 0.520778 0.178794 -0.031359 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2750(7) 0.1946(6) 0.0396(3) 0.0292(9) Uani 1 1 d . . . . .
H15 H 0.182929 0.148979 -0.015855 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0559(5) 0.4774(6) 0.1837(3) 0.0264(9) Uani 1 1 d . . . . .
C22 C 0.1335(6) 0.5840(6) 0.1053(4) 0.0292(10) Uani 1 1 d . . . . .
H22 H 0.194432 0.546771 0.045403 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1047(7) 0.7554(7) 0.1314(4) 0.0356(11) Uani 1 1 d . . . . .
H23 H 0.143327 0.850137 0.092501 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0074(6) 0.7571(7) 0.2265(4) 0.0375(11) Uani 1 1 d . . . . .
H24 H -0.030221 0.853354 0.262454 0.045 Uiso 1 1 calc R U . . .
C25 C -0.0231(6) 0.5880(6) 0.2578(4) 0.0296(10) Uani 1 1 d . . . . .
H25 H -0.086008 0.553290 0.318298 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4435(5) 0.6052(6) 0.3162(3) 0.0247(9) Uani 1 1 d . . . . .
C32 C 0.5272(6) 0.7178(6) 0.2409(4) 0.0284(9) Uani 1 1 d . . . . .
H32 H 0.587639 0.682132 0.180339 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5061(6) 0.8882(7) 0.2703(4) 0.0374(11) Uani 1 1 d . . . . .
H33 H 0.547567 0.984776 0.233044 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4111(6) 0.8892(7) 0.3663(4) 0.0351(11) Uani 1 1 d . . . . .
H34 H 0.378728 0.986724 0.404612 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3737(6) 0.7166(6) 0.3942(4) 0.0306(10) Uani 1 1 d . . . . .
H35 H 0.312101 0.681043 0.454953 0.037 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 C32 2.035(4) . ?
Fe1 C25 2.039(4) . ?
Fe1 C35 2.042(4) . ?
Fe1 C22 2.042(5) . ?
Fe1 C33 2.046(5) . ?
Fe1 C24 2.047(5) . ?
Fe1 C23 2.050(5) . ?
Fe1 C34 2.051(5) . ?
Fe1 C31 2.054(4) . ?
Fe1 C21 2.058(4) . ?
B1 N11 1.562(6) . ?
B1 N1 1.566(6) . ?
B1 C21 1.584(7) . ?
B1 H1 1.18(5) . ?
B2 N2 1.564(6) . ?
B2 N12 1.570(6) . ?
B2 C31 1.578(7) . ?
B2 H2 1.13(7) . ?
N1 C5 1.354(5) . ?
N1 N2 1.356(5) . ?
N2 C3 1.355(6) . ?
C3 C4 1.372(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N11 C15 1.342(6) . ?
N11 N12 1.362(5) . ?
N12 C13 1.351(6) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.439(6) . ?
C21 C25 1.444(7) . ?
C22 C23 1.437(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C35 1.440(7) . ?
C31 C32 1.449(6) . ?
C32 C33 1.411(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.429(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.431(7) . ?
C34 H34 0.9500 . ?
C35 H35 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
C32 Fe1 C25 157.4(2) . . ?
C32 Fe1 C35 68.34(18) . . ?
C25 Fe1 C35 107.24(19) . . ?
C32 Fe1 C22 106.20(19) . . ?
C25 Fe1 C22 68.36(19) . . ?
C35 Fe1 C22 156.0(2) . . ?
C32 Fe1 C33 40.5(2) . . ?
C25 Fe1 C33 160.6(2) . . ?
C35 Fe1 C33 68.8(2) . . ?
C22 Fe1 C33 123.1(2) . . ?
C32 Fe1 C24 159.7(2) . . ?
C25 Fe1 C24 40.9(2) . . ?
C35 Fe1 C24 124.2(2) . . ?
C22 Fe1 C24 68.8(2) . . ?
C33 Fe1 C24 124.6(2) . . ?
C32 Fe1 C23 122.6(2) . . ?
C25 Fe1 C23 68.6(2) . . ?
C35 Fe1 C23 161.3(2) . . ?
C22 Fe1 C23 41.1(2) . . ?
C33 Fe1 C23 108.7(2) . . ?
C24 Fe1 C23 40.8(2) . . ?
C32 Fe1 C34 68.3(2) . . ?
C25 Fe1 C34 123.9(2) . . ?
C35 Fe1 C34 40.9(2) . . ?
C22 Fe1 C34 160.8(2) . . ?
C33 Fe1 C34 40.8(2) . . ?
C24 Fe1 C34 109.6(2) . . ?
C23 Fe1 C34 125.1(2) . . ?
C32 Fe1 C31 41.51(16) . . ?
C25 Fe1 C31 120.43(18) . . ?
C35 Fe1 C31 41.17(18) . . ?
C22 Fe1 C31 119.18(19) . . ?
C33 Fe1 C31 69.85(19) . . ?
C24 Fe1 C31 158.4(2) . . ?
C23 Fe1 C31 157.0(2) . . ?
C34 Fe1 C31 69.72(19) . . ?
C32 Fe1 C21 120.16(19) . . ?
C25 Fe1 C21 41.29(18) . . ?
C35 Fe1 C21 119.92(18) . . ?
C22 Fe1 C21 41.09(17) . . ?
C33 Fe1 C21 157.5(2) . . ?
C24 Fe1 C21 69.86(19) . . ?
C23 Fe1 C21 69.83(19) . . ?
C34 Fe1 C21 157.8(2) . . ?
C31 Fe1 C21 102.38(18) . . ?
N11 B1 N1 105.0(3) . . ?
N11 B1 C21 110.2(3) . . ?
N1 B1 C21 110.7(4) . . ?
N11 B1 H1 107(3) . . ?
N1 B1 H1 108(3) . . ?
C21 B1 H1 115(3) . . ?
N2 B2 N12 104.4(3) . . ?
N2 B2 C31 110.9(4) . . ?
N12 B2 C31 110.4(4) . . ?
N2 B2 H2 107(3) . . ?
N12 B2 H2 111(4) . . ?
C31 B2 H2 112(4) . . ?
C5 N1 N2 108.3(4) . . ?
C5 N1 B1 129.9(4) . . ?
N2 N1 B1 121.5(3) . . ?
C3 N2 N1 108.2(4) . . ?
C3 N2 B2 129.9(4) . . ?
N1 N2 B2 121.5(3) . . ?
N2 C3 C4 108.8(4) . . ?
N2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
C3 C4 C5 106.3(4) . . ?
C3 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
N1 C5 C4 108.4(4) . . ?
N1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
C15 N11 N12 108.0(4) . . ?
C15 N11 B1 130.4(4) . . ?
N12 N11 B1 121.1(4) . . ?
C13 N12 N11 108.3(4) . . ?
C13 N12 B2 129.7(4) . . ?
N11 N12 B2 121.6(4) . . ?
N12 C13 C14 108.5(4) . . ?
N12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
C15 C14 C13 105.6(4) . . ?
C15 C14 H14 127.2 . . ?
C13 C14 H14 127.2 . . ?
N11 C15 C14 109.5(4) . . ?
N11 C15 H15 125.2 . . ?
C14 C15 H15 125.2 . . ?
C22 C21 C25 105.3(4) . . ?
C22 C21 B1 126.8(4) . . ?
C25 C21 B1 127.8(4) . . ?
C22 C21 Fe1 68.9(2) . . ?
C25 C21 Fe1 68.6(2) . . ?
B1 C21 Fe1 124.8(3) . . ?
C23 C22 C21 109.7(4) . . ?
C23 C22 Fe1 69.7(3) . . ?
C21 C22 Fe1 70.1(2) . . ?
C23 C22 H22 125.2 . . ?
C21 C22 H22 125.2 . . ?
Fe1 C22 H22 126.7 . . ?
C24 C23 C22 107.5(4) . . ?
C24 C23 Fe1 69.5(3) . . ?
C22 C23 Fe1 69.1(3) . . ?
C24 C23 H23 126.3 . . ?
C22 C23 H23 126.3 . . ?
Fe1 C23 H23 126.7 . . ?
C25 C24 C23 107.6(5) . . ?
C25 C24 Fe1 69.2(3) . . ?
C23 C24 Fe1 69.7(3) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
Fe1 C24 H24 126.4 . . ?
C24 C25 C21 109.9(4) . . ?
C24 C25 Fe1 69.9(3) . . ?
C21 C25 Fe1 70.1(2) . . ?
C24 C25 H25 125.0 . . ?
C21 C25 H25 125.0 . . ?
Fe1 C25 H25 126.6 . . ?
C35 C31 C32 104.9(4) . . ?
C35 C31 B2 127.5(4) . . ?
C32 C31 B2 127.6(4) . . ?
C35 C31 Fe1 69.0(2) . . ?
C32 C31 Fe1 68.6(2) . . ?
B2 C31 Fe1 125.1(3) . . ?
C33 C32 C31 110.3(4) . . ?
C33 C32 Fe1 70.2(3) . . ?
C31 C32 Fe1 69.9(2) . . ?
C33 C32 H32 124.9 . . ?
C31 C32 H32 124.9 . . ?
Fe1 C32 H32 126.7 . . ?
C32 C33 C34 107.6(4) . . ?
C32 C33 Fe1 69.4(3) . . ?
C34 C33 Fe1 69.8(3) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
Fe1 C33 H33 126.2 . . ?
C33 C34 C35 107.6(5) . . ?
C33 C34 Fe1 69.4(3) . . ?
C35 C34 Fe1 69.2(3) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
Fe1 C34 H34 126.8 . . ?
C34 C35 C31 109.6(4) . . ?
C34 C35 Fe1 69.9(3) . . ?
C31 C35 Fe1 69.8(2) . . ?
C34 C35 H35 125.2 . . ?
C31 C35 H35 125.2 . . ?
Fe1 C35 H35 126.7 . . ?

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
N11 B1 N1 C5 -149.5(5) . . . . ?
C21 B1 N1 C5 91.6(6) . . . . ?
N11 B1 N1 N2 36.8(5) . . . . ?
C21 B1 N1 N2 -82.1(5) . . . . ?
C5 N1 N2 C3 -0.1(5) . . . . ?
B1 N1 N2 C3 174.9(4) . . . . ?
C5 N1 N2 B2 -173.6(4) . . . . ?
B1 N1 N2 B2 1.4(6) . . . . ?
N12 B2 N2 C3 149.8(5) . . . . ?
C31 B2 N2 C3 -91.3(6) . . . . ?
N12 B2 N2 N1 -38.3(6) . . . . ?
C31 B2 N2 N1 80.7(5) . . . . ?
N1 N2 C3 C4 -0.3(6) . . . . ?
B2 N2 C3 C4 172.5(5) . . . . ?
N2 C3 C4 C5 0.5(6) . . . . ?
N2 N1 C5 C4 0.4(6) . . . . ?
B1 N1 C5 C4 -174.0(4) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
N1 B1 N11 C15 150.9(4) . . . . ?
C21 B1 N11 C15 -89.8(5) . . . . ?
N1 B1 N11 N12 -37.4(5) . . . . ?
C21 B1 N11 N12 81.9(5) . . . . ?
C15 N11 N12 C13 -0.1(5) . . . . ?
B1 N11 N12 C13 -173.5(4) . . . . ?
C15 N11 N12 B2 173.6(4) . . . . ?
B1 N11 N12 B2 0.2(6) . . . . ?
N2 B2 N12 C13 -150.3(4) . . . . ?
C31 B2 N12 C13 90.4(5) . . . . ?
N2 B2 N12 N11 37.5(5) . . . . ?
C31 B2 N12 N11 -81.8(5) . . . . ?
N11 N12 C13 C14 0.1(5) . . . . ?
B2 N12 C13 C14 -173.0(4) . . . . ?
N12 C13 C14 C15 0.0(6) . . . . ?
N12 N11 C15 C14 0.2(5) . . . . ?
B1 N11 C15 C14 172.6(4) . . . . ?
C13 C14 C15 N11 -0.1(6) . . . . ?
N11 B1 C21 C22 29.7(6) . . . . ?
N1 B1 C21 C22 145.5(4) . . . . ?
N11 B1 C21 C25 -147.4(4) . . . . ?
N1 B1 C21 C25 -31.6(6) . . . . ?
N11 B1 C21 Fe1 -58.7(5) . . . . ?
N1 B1 C21 Fe1 57.1(4) . . . . ?
C25 C21 C22 C23 0.7(5) . . . . ?
B1 C21 C22 C23 -177.0(4) . . . . ?
Fe1 C21 C22 C23 -58.6(3) . . . . ?
C25 C21 C22 Fe1 59.3(3) . . . . ?
B1 C21 C22 Fe1 -118.4(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
Fe1 C22 C23 C24 -59.1(3) . . . . ?
C21 C22 C23 Fe1 58.8(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
Fe1 C23 C24 C25 -59.1(3) . . . . ?
C22 C23 C24 Fe1 58.9(3) . . . . ?
C23 C24 C25 C21 0.6(5) . . . . ?
Fe1 C24 C25 C21 -58.8(3) . . . . ?
C23 C24 C25 Fe1 59.4(3) . . . . ?
C22 C21 C25 C24 -0.8(5) . . . . ?
B1 C21 C25 C24 176.9(4) . . . . ?
Fe1 C21 C25 C24 58.6(3) . . . . ?
C22 C21 C25 Fe1 -59.4(3) . . . . ?
B1 C21 C25 Fe1 118.2(4) . . . . ?
N2 B2 C31 C35 31.3(6) . . . . ?
N12 B2 C31 C35 146.5(4) . . . . ?
N2 B2 C31 C32 -146.7(4) . . . . ?
N12 B2 C31 C32 -31.5(6) . . . . ?
N2 B2 C31 Fe1 -58.0(5) . . . . ?
N12 B2 C31 Fe1 57.3(5) . . . . ?
C35 C31 C32 C33 -1.1(5) . . . . ?
B2 C31 C32 C33 177.2(4) . . . . ?
Fe1 C31 C32 C33 58.7(3) . . . . ?
C35 C31 C32 Fe1 -59.8(3) . . . . ?
B2 C31 C32 Fe1 118.5(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
Fe1 C32 C33 C34 59.5(3) . . . . ?
C31 C32 C33 Fe1 -58.5(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
Fe1 C33 C34 C35 58.8(3) . . . . ?
C32 C33 C34 Fe1 -59.3(3) . . . . ?
C33 C34 C35 C31 -0.3(5) . . . . ?
Fe1 C34 C35 C31 58.7(3) . . . . ?
C33 C34 C35 Fe1 -58.9(3) . . . . ?
C32 C31 C35 C34 0.9(5) . . . . ?
B2 C31 C35 C34 -177.5(4) . . . . ?
Fe1 C31 C35 C34 -58.7(3) . . . . ?
C32 C31 C35 Fe1 59.5(3) . . . . ?
B2 C31 C35 Fe1 -118.8(4) . . . . ?

_refine_diff_density_max         2.377
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.155


####################################################################### 
# 
# 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_wa3022
_database_code_depnum_ccdc_archive 'CCDC 2120066'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.500 1.000 213 44 ' '
2 -0.030 0.500 0.500 330 37 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C20 H23 B2 Fe N4'
_chemical_formula_sum            'C44 H23 B3 F20 Fe N4'
_chemical_formula_weight         1075.94

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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                   10.5639(4)
_cell_length_b                   14.7558(6)
_cell_length_c                   16.3919(7)
_cell_angle_alpha                78.271(3)
_cell_angle_beta                 89.479(3)
_cell_angle_gamma                85.808(3)
_cell_volume                     2495.06(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25787
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25787
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         25.660
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9306
_reflns_number_gt                8040
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0673P)²+6.4046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9306
_refine_ls_number_parameters     657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80270(5) 0.87013(4) 0.86523(3) 0.02918(17) Uani 1 1 d . . . . .
B2 B 0.9840(4) 0.7522(3) 0.7475(3) 0.0318(10) Uani 1 1 d . . . . .
H2 H 1.084(4) 0.723(3) 0.738(3) 0.035(12) Uiso 1 1 d . . . . .
B1 B 0.7369(4) 0.8046(3) 0.7538(3) 0.0255(9) Uani 1 1 d . . . . .
N12 N 0.9256(3) 0.8174(2) 0.6671(2) 0.0296(7) Uani 1 1 d . . . . .
N11 N 0.8000(3) 0.8482(2) 0.6742(2) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.7637(4) 0.9056(3) 0.6015(2) 0.0281(8) Uani 1 1 d . . . . .
C14 C 0.8659(4) 0.9116(3) 0.5488(3) 0.0339(9) Uani 1 1 d . . . . .
H14 H 0.867805 0.947468 0.493690 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9657(4) 0.8558(3) 0.5906(2) 0.0314(9) Uani 1 1 d . . . . .
C16 C 0.6303(4) 0.9492(3) 0.5870(3) 0.0336(9) Uani 1 1 d . . . . .
H16A H 0.571140 0.908428 0.619876 0.050 Uiso 1 1 calc R U . . .
H16B H 0.608837 0.958336 0.527752 0.050 Uiso 1 1 calc R U . . .
H16C H 0.624197 1.009341 0.604047 0.050 Uiso 1 1 calc R U . . .
C17 C 1.0979(4) 0.8359(4) 0.5624(3) 0.0442(11) Uani 1 1 d . . . . .
H17A H 1.158592 0.849851 0.602248 0.066 Uiso 1 1 calc R U . . .
H17B H 1.111169 0.874640 0.507341 0.066 Uiso 1 1 calc R U . . .
H17C H 1.110736 0.770317 0.559189 0.066 Uiso 1 1 calc R U . . .
N2 N 0.8916(3) 0.6720(2) 0.7648(2) 0.0319(8) Uani 1 1 d . . . . .
N1 N 0.7666(3) 0.7010(2) 0.7726(2) 0.0293(7) Uani 1 1 d . . . . .
C5 C 0.6960(4) 0.6265(3) 0.7860(3) 0.0342(9) Uani 1 1 d . . . . .
C4 C 0.7779(5) 0.5493(3) 0.7869(3) 0.0467(12) Uani 1 1 d . . . . .
H4 H 0.755797 0.486811 0.795371 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8995(5) 0.5802(3) 0.7730(3) 0.0415(11) Uani 1 1 d . . . . .
C6 C 0.5552(4) 0.6358(3) 0.7958(3) 0.0399(10) Uani 1 1 d . . . . .
H6A H 0.533761 0.619487 0.854981 0.060 Uiso 1 1 calc R U . . .
H6B H 0.515990 0.593971 0.765642 0.060 Uiso 1 1 calc R U . . .
H6C H 0.523425 0.699941 0.773033 0.060 Uiso 1 1 calc R U . . .
C7 C 1.0220(5) 0.5253(4) 0.7672(4) 0.0628(16) Uani 1 1 d . . . . .
H7A H 1.070829 0.556960 0.720099 0.094 Uiso 1 1 calc R U . . .
H7B H 1.005218 0.463458 0.758687 0.094 Uiso 1 1 calc R U . . .
H7C H 1.070624 0.519516 0.818831 0.094 Uiso 1 1 calc R U . . .
C31 C 0.9686(3) 0.8093(3) 0.8216(3) 0.0314(9) Uani 1 1 d . . . . .
C32 C 0.9744(4) 0.9066(3) 0.8138(3) 0.0397(10) Uani 1 1 d . . . . .
H32 H 0.985532 0.949499 0.762992 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9612(4) 0.9298(4) 0.8931(4) 0.0514(13) Uani 1 1 d . . . . .
H33 H 0.962197 0.990163 0.904898 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9460(4) 0.8464(4) 0.9520(3) 0.0517(14) Uani 1 1 d . . . . .
H34 H 0.935137 0.840874 1.010326 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9499(4) 0.7735(4) 0.9086(3) 0.0403(11) Uani 1 1 d . . . . .
H35 H 0.941349 0.710170 0.933077 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6461(3) 0.8544(3) 0.8032(2) 0.0275(8) Uani 1 1 d . . . . .
C22 C 0.6583(4) 0.9528(3) 0.7999(3) 0.0322(9) Uani 1 1 d . . . . .
H22 H 0.666057 0.999016 0.750852 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6567(4) 0.9674(3) 0.8824(3) 0.0405(11) Uani 1 1 d . . . . .
H23 H 0.664956 1.025265 0.898138 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6407(4) 0.8825(4) 0.9377(3) 0.0418(11) Uani 1 1 d . . . . .
H24 H 0.636422 0.873811 0.996713 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6322(4) 0.8130(3) 0.8914(3) 0.0344(9) Uani 1 1 d . . . . .
H25 H 0.619584 0.749700 0.913659 0.041 Uiso 1 1 calc R U . . .
B3 B 0.7578(4) 0.8302(3) 0.2746(3) 0.0234(8) Uani 1 1 d . . . . .
C41 C 0.7097(3) 0.7983(3) 0.3724(2) 0.0238(7) Uani 1 1 d . . . . .
C42 C 0.5817(4) 0.8150(3) 0.3909(2) 0.0286(8) Uani 1 1 d . . . . .
C43 C 0.5272(4) 0.7852(3) 0.4672(3) 0.0360(10) Uani 1 1 d . . . . .
C44 C 0.6015(5) 0.7346(3) 0.5316(3) 0.0397(10) Uani 1 1 d . . . . .
C45 C 0.7271(4) 0.7147(3) 0.5174(3) 0.0352(9) Uani 1 1 d . . . . .
C46 C 0.7780(4) 0.7458(3) 0.4395(3) 0.0309(9) Uani 1 1 d . . . . .
C51 C 0.6768(3) 0.7636(3) 0.2270(2) 0.0248(8) Uani 1 1 d . . . . .
C52 C 0.6976(4) 0.6682(3) 0.2506(3) 0.0299(8) Uani 1 1 d . . . . .
C53 C 0.6315(4) 0.6052(3) 0.2196(3) 0.0341(9) Uani 1 1 d . . . . .
C54 C 0.5355(4) 0.6373(3) 0.1622(3) 0.0353(9) Uani 1 1 d . . . . .
C55 C 0.5114(4) 0.7309(3) 0.1357(3) 0.0321(9) Uani 1 1 d . . . . .
C56 C 0.5788(3) 0.7917(3) 0.1690(2) 0.0257(8) Uani 1 1 d . . . . .
C61 C 0.9125(3) 0.8134(3) 0.2636(2) 0.0237(7) Uani 1 1 d . . . . .
C62 C 0.9936(4) 0.8564(3) 0.3073(2) 0.0263(8) Uani 1 1 d . . . . .
C63 C 1.1243(4) 0.8516(3) 0.3010(3) 0.0327(9) Uani 1 1 d . . . . .
C64 C 1.1813(4) 0.8010(3) 0.2477(3) 0.0412(11) Uani 1 1 d . . . . .
C65 C 1.1072(4) 0.7578(3) 0.2016(3) 0.0394(10) Uani 1 1 d . . . . .
C66 C 0.9763(4) 0.7654(3) 0.2091(3) 0.0301(8) Uani 1 1 d . . . . .
C71 C 0.7293(3) 0.9423(3) 0.2370(2) 0.0250(8) Uani 1 1 d . . . . .
C72 C 0.7494(3) 0.9781(3) 0.1528(2) 0.0272(8) Uani 1 1 d . . . . .
C73 C 0.7302(4) 1.0686(3) 0.1141(3) 0.0329(9) Uani 1 1 d . . . . .
C74 C 0.6935(4) 1.1342(3) 0.1607(3) 0.0357(10) Uani 1 1 d . . . . .
C75 C 0.6776(4) 1.1046(3) 0.2445(3) 0.0325(9) Uani 1 1 d . . . . .
C76 C 0.6955(4) 1.0117(3) 0.2810(2) 0.0278(8) Uani 1 1 d . . . . .
F42 F 0.5036(2) 0.86464(17) 0.32953(15) 0.0346(5) Uani 1 1 d . . . . .
F43 F 0.4029(3) 0.8061(2) 0.47940(18) 0.0527(7) Uani 1 1 d . . . . .
F44 F 0.5504(3) 0.7067(2) 0.60696(17) 0.0606(8) Uani 1 1 d . . . . .
F45 F 0.8011(3) 0.6661(2) 0.58061(16) 0.0521(7) Uani 1 1 d . . . . .
F46 F 0.9030(2) 0.72115(18) 0.43276(15) 0.0390(6) Uani 1 1 d . . . . .
F52 F 0.7906(2) 0.63143(16) 0.30692(16) 0.0354(5) Uani 1 1 d . . . . .
F53 F 0.6583(3) 0.51335(18) 0.2455(2) 0.0551(8) Uani 1 1 d . . . . .
F54 F 0.4699(3) 0.5780(2) 0.1304(2) 0.0582(8) Uani 1 1 d . . . . .
F55 F 0.4197(2) 0.7638(2) 0.07841(17) 0.0460(7) Uani 1 1 d . . . . .
F56 F 0.5423(2) 0.88222(16) 0.14200(15) 0.0324(5) Uani 1 1 d . . . . .
F62 F 0.9437(2) 0.90850(16) 0.36086(14) 0.0312(5) Uani 1 1 d . . . . .
F63 F 1.1944(2) 0.8939(2) 0.34771(16) 0.0436(6) Uani 1 1 d . . . . .
F64 F 1.3078(2) 0.7948(3) 0.2407(2) 0.0677(10) Uani 1 1 d . . . . .
F65 F 1.1618(3) 0.7083(2) 0.1482(2) 0.0636(9) Uani 1 1 d . . . . .
F66 F 0.9124(2) 0.72218(18) 0.15862(16) 0.0376(6) Uani 1 1 d . . . . .
F72 F 0.7890(2) 0.91783(16) 0.10318(14) 0.0329(5) Uani 1 1 d . . . . .
F73 F 0.7502(3) 1.09567(19) 0.03121(16) 0.0451(6) Uani 1 1 d . . . . .
F74 F 0.6773(3) 1.22426(18) 0.12475(19) 0.0516(7) Uani 1 1 d . . . . .
F75 F 0.6434(3) 1.16697(17) 0.29228(18) 0.0453(6) Uani 1 1 d . . . . .
F76 F 0.6778(2) 0.99088(16) 0.36490(14) 0.0344(5) Uani 1 1 d . . . . .


_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 C21 2.002(4) . ?
Fe1 C33 2.044(5) . ?
Fe1 C22 2.046(4) . ?
Fe1 C34 2.048(5) . ?
Fe1 C25 2.049(4) . ?
Fe1 C32 2.055(4) . ?
Fe1 C35 2.059(4) . ?
Fe1 C23 2.087(4) . ?
Fe1 C24 2.093(4) . ?
Fe1 C31 2.097(4) . ?
Fe1 B1 2.365(4) . ?
B2 N12 1.566(6) . ?
B2 N2 1.569(6) . ?
B2 C31 1.613(6) . ?
B2 H2 1.13(5) . ?
B1 C21 1.497(6) . ?
B1 N11 1.505(5) . ?
B1 N1 1.506(5) . ?
N12 C13 1.346(5) . ?
N12 N11 1.382(4) . ?
N11 C15 1.355(5) . ?
C15 C14 1.374(6) . ?
C15 C16 1.506(6) . ?
C14 C13 1.384(6) . ?
C14 H14 0.9500 . ?
C13 C17 1.495(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N2 C3 1.331(6) . ?
N2 N1 1.371(5) . ?
N1 C5 1.354(5) . ?
C5 C4 1.377(6) . ?
C5 C6 1.493(6) . ?
C4 C3 1.396(7) . ?
C4 H4 0.9500 . ?
C3 C7 1.488(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 C32 1.421(6) . ?
C31 C35 1.433(6) . ?
C32 C33 1.414(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C21 C22 1.457(6) . ?
C21 C25 1.462(6) . ?
C22 C23 1.412(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
B3 C61 1.649(5) . ?
B3 C71 1.650(6) . ?
B3 C51 1.658(5) . ?
B3 C41 1.662(5) . ?
C41 C46 1.384(5) . ?
C41 C42 1.399(5) . ?
C42 F42 1.363(5) . ?
C42 C43 1.374(6) . ?
C43 F43 1.350(5) . ?
C43 C44 1.379(7) . ?
C44 F44 1.342(5) . ?
C44 C45 1.366(7) . ?
C45 F45 1.352(5) . ?
C45 C46 1.385(6) . ?
C46 F46 1.354(5) . ?
C51 C52 1.383(6) . ?
C51 C56 1.394(5) . ?
C52 F52 1.359(4) . ?
C52 C53 1.380(6) . ?
C53 F53 1.345(5) . ?
C53 C54 1.379(6) . ?
C54 F54 1.341(5) . ?
C54 C55 1.367(6) . ?
C55 F55 1.348(5) . ?
C55 C56 1.381(6) . ?
C56 F56 1.347(5) . ?
C61 C62 1.387(5) . ?
C61 C66 1.390(5) . ?
C62 F62 1.359(4) . ?
C62 C63 1.382(5) . ?
C63 F63 1.340(5) . ?
C63 C64 1.369(6) . ?
C64 F64 1.338(5) . ?
C64 C65 1.368(6) . ?
C65 F65 1.349(5) . ?
C65 C66 1.385(6) . ?
C66 F66 1.354(4) . ?
C71 C76 1.392(5) . ?
C71 C72 1.394(5) . ?
C72 C73 1.358(6) . ?
C72 F72 1.365(4) . ?
C73 F73 1.355(5) . ?
C73 C74 1.383(6) . ?
C74 F74 1.339(5) . ?
C74 C75 1.368(6) . ?
C75 F75 1.353(5) . ?
C75 C76 1.379(6) . ?
C76 F76 1.362(4) . ?

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
C21 Fe1 C33 158.2(2) . . ?
C21 Fe1 C22 42.17(16) . . ?
C33 Fe1 C22 118.9(2) . . ?
C21 Fe1 C34 161.2(2) . . ?
C33 Fe1 C34 40.6(2) . . ?
C22 Fe1 C34 151.7(2) . . ?
C21 Fe1 C25 42.29(16) . . ?
C33 Fe1 C25 154.5(2) . . ?
C22 Fe1 C25 69.13(17) . . ?
C34 Fe1 C25 121.0(2) . . ?
C21 Fe1 C32 126.37(17) . . ?
C33 Fe1 C32 40.4(2) . . ?
C22 Fe1 C32 110.00(19) . . ?
C34 Fe1 C32 67.7(2) . . ?
C25 Fe1 C32 164.28(18) . . ?
C21 Fe1 C35 128.79(19) . . ?
C33 Fe1 C35 67.5(2) . . ?
C22 Fe1 C35 167.44(17) . . ?
C34 Fe1 C35 39.9(2) . . ?
C25 Fe1 C35 110.2(2) . . ?
C32 Fe1 C35 67.1(2) . . ?
C21 Fe1 C23 69.19(17) . . ?
C33 Fe1 C23 102.6(2) . . ?
C22 Fe1 C23 39.95(17) . . ?
C34 Fe1 C23 115.80(19) . . ?
C25 Fe1 C23 67.13(19) . . ?
C32 Fe1 C23 123.0(2) . . ?
C35 Fe1 C23 152.23(18) . . ?
C21 Fe1 C24 69.17(17) . . ?
C33 Fe1 C24 118.0(2) . . ?
C22 Fe1 C24 67.45(18) . . ?
C34 Fe1 C24 102.63(19) . . ?
C25 Fe1 C24 39.58(18) . . ?
C32 Fe1 C24 155.71(19) . . ?
C35 Fe1 C24 120.54(19) . . ?
C23 Fe1 C24 39.4(2) . . ?
C21 Fe1 C31 113.47(16) . . ?
C33 Fe1 C31 68.01(18) . . ?
C22 Fe1 C31 129.61(17) . . ?
C34 Fe1 C31 67.96(18) . . ?
C25 Fe1 C31 127.82(18) . . ?
C32 Fe1 C31 40.01(18) . . ?
C35 Fe1 C31 40.34(17) . . ?
C23 Fe1 C31 161.72(19) . . ?
C24 Fe1 C31 158.78(19) . . ?
C21 Fe1 B1 38.98(15) . . ?
C33 Fe1 B1 135.70(19) . . ?
C22 Fe1 B1 69.80(16) . . ?
C34 Fe1 B1 137.70(18) . . ?
C25 Fe1 B1 69.36(16) . . ?
C32 Fe1 B1 95.38(17) . . ?
C35 Fe1 B1 98.01(17) . . ?
C23 Fe1 B1 106.00(16) . . ?
C24 Fe1 B1 105.56(17) . . ?
C31 Fe1 B1 74.49(15) . . ?
N12 B2 N2 102.8(3) . . ?
N12 B2 C31 106.9(3) . . ?
N2 B2 C31 108.3(3) . . ?
N12 B2 H2 113(2) . . ?
N2 B2 H2 110(2) . . ?
C31 B2 H2 115(2) . . ?
C21 B1 N11 125.4(4) . . ?
C21 B1 N1 123.9(4) . . ?
N11 B1 N1 110.4(3) . . ?
C21 B1 Fe1 57.3(2) . . ?
N11 B1 Fe1 110.2(3) . . ?
N1 B1 Fe1 110.5(3) . . ?
C13 N12 N11 108.1(3) . . ?
C13 N12 B2 137.2(3) . . ?
N11 N12 B2 114.7(3) . . ?
C15 N11 N12 108.2(3) . . ?
C15 N11 B1 136.7(3) . . ?
N12 N11 B1 114.8(3) . . ?
N11 C15 C14 108.0(4) . . ?
N11 C15 C16 122.1(4) . . ?
C14 C15 C16 129.9(4) . . ?
C15 C14 C13 107.4(4) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
N12 C13 C14 108.3(4) . . ?
N12 C13 C17 121.7(4) . . ?
C14 C13 C17 130.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 N2 N1 108.0(3) . . ?
C3 N2 B2 137.5(4) . . ?
N1 N2 B2 114.5(3) . . ?
C5 N1 N2 109.3(3) . . ?
C5 N1 B1 134.6(3) . . ?
N2 N1 B1 115.5(3) . . ?
N1 C5 C4 107.2(4) . . ?
N1 C5 C6 122.0(4) . . ?
C4 C5 C6 130.8(4) . . ?
C5 C4 C3 107.1(4) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
N2 C3 C4 108.5(4) . . ?
N2 C3 C7 122.5(5) . . ?
C4 C3 C7 129.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C32 C31 C35 105.5(4) . . ?
C32 C31 B2 126.5(4) . . ?
C35 C31 B2 128.0(4) . . ?
C32 C31 Fe1 68.4(2) . . ?
C35 C31 Fe1 68.4(2) . . ?
B2 C31 Fe1 128.6(3) . . ?
C33 C32 C31 109.6(5) . . ?
C33 C32 Fe1 69.4(3) . . ?
C31 C32 Fe1 71.6(2) . . ?
C33 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
Fe1 C32 H32 125.4 . . ?
C32 C33 C34 107.5(5) . . ?
C32 C33 Fe1 70.2(3) . . ?
C34 C33 Fe1 69.9(3) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
Fe1 C33 H33 125.3 . . ?
C35 C34 C33 107.8(4) . . ?
C35 C34 Fe1 70.4(3) . . ?
C33 C34 Fe1 69.6(3) . . ?
C35 C34 H34 126.1 . . ?
C33 C34 H34 126.1 . . ?
Fe1 C34 H34 125.5 . . ?
C34 C35 C31 109.6(5) . . ?
C34 C35 Fe1 69.6(3) . . ?
C31 C35 Fe1 71.3(2) . . ?
C34 C35 H35 125.2 . . ?
C31 C35 H35 125.2 . . ?
Fe1 C35 H35 125.5 . . ?
C22 C21 C25 105.5(4) . . ?
C22 C21 B1 118.4(3) . . ?
C25 C21 B1 117.2(3) . . ?
C22 C21 Fe1 70.5(2) . . ?
C25 C21 Fe1 70.6(2) . . ?
B1 C21 Fe1 83.7(2) . . ?
C23 C22 C21 108.1(4) . . ?
C23 C22 Fe1 71.6(2) . . ?
C21 C22 Fe1 67.3(2) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
Fe1 C22 H22 126.7 . . ?
C24 C23 C22 109.1(4) . . ?
C24 C23 Fe1 70.5(3) . . ?
C22 C23 Fe1 68.5(2) . . ?
C24 C23 H23 125.5 . . ?
C22 C23 H23 125.5 . . ?
Fe1 C23 H23 127.1 . . ?
C25 C24 C23 108.8(4) . . ?
C25 C24 Fe1 68.5(2) . . ?
C23 C24 Fe1 70.1(2) . . ?
C25 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
Fe1 C24 H24 127.4 . . ?
C24 C25 C21 108.5(4) . . ?
C24 C25 Fe1 71.9(3) . . ?
C21 C25 Fe1 67.1(2) . . ?
C24 C25 H25 125.7 . . ?
C21 C25 H25 125.7 . . ?
Fe1 C25 H25 126.8 . . ?
C61 B3 C71 103.3(3) . . ?
C61 B3 C51 112.6(3) . . ?
C71 B3 C51 113.7(3) . . ?
C61 B3 C41 113.4(3) . . ?
C71 B3 C41 112.9(3) . . ?
C51 B3 C41 101.3(3) . . ?
C46 C41 C42 112.7(3) . . ?
C46 C41 B3 127.9(3) . . ?
C42 C41 B3 118.9(3) . . ?
F42 C42 C43 116.6(4) . . ?
F42 C42 C41 118.5(3) . . ?
C43 C42 C41 125.0(4) . . ?
F43 C43 C42 120.7(4) . . ?
F43 C43 C44 120.2(4) . . ?
C42 C43 C44 119.1(4) . . ?
F44 C44 C45 121.2(4) . . ?
F44 C44 C43 119.9(4) . . ?
C45 C44 C43 118.9(4) . . ?
F45 C45 C44 119.3(4) . . ?
F45 C45 C46 120.7(4) . . ?
C44 C45 C46 120.0(4) . . ?
F46 C46 C41 121.1(3) . . ?
F46 C46 C45 114.7(4) . . ?
C41 C46 C45 124.2(4) . . ?
C52 C51 C56 113.4(3) . . ?
C52 C51 B3 118.8(3) . . ?
C56 C51 B3 127.5(3) . . ?
F52 C52 C53 115.9(4) . . ?
F52 C52 C51 119.5(3) . . ?
C53 C52 C51 124.6(4) . . ?
F53 C53 C54 119.9(4) . . ?
F53 C53 C52 120.9(4) . . ?
C54 C53 C52 119.2(4) . . ?
F54 C54 C55 120.3(4) . . ?
F54 C54 C53 120.8(4) . . ?
C55 C54 C53 118.9(4) . . ?
F55 C55 C54 119.8(4) . . ?
F55 C55 C56 120.1(4) . . ?
C54 C55 C56 120.1(4) . . ?
F56 C56 C55 115.1(3) . . ?
F56 C56 C51 121.2(3) . . ?
C55 C56 C51 123.7(4) . . ?
C62 C61 C66 112.8(3) . . ?
C62 C61 B3 119.4(3) . . ?
C66 C61 B3 127.6(3) . . ?
F62 C62 C63 115.6(3) . . ?
F62 C62 C61 119.2(3) . . ?
C63 C62 C61 125.3(4) . . ?
F63 C63 C64 120.5(4) . . ?
F63 C63 C62 120.6(4) . . ?
C64 C63 C62 118.9(4) . . ?
F64 C64 C65 120.9(4) . . ?
F64 C64 C63 120.1(4) . . ?
C65 C64 C63 119.1(4) . . ?
F65 C65 C64 119.8(4) . . ?
F65 C65 C66 120.0(4) . . ?
C64 C65 C66 120.2(4) . . ?
F66 C66 C65 115.1(3) . . ?
F66 C66 C61 121.2(3) . . ?
C65 C66 C61 123.8(4) . . ?
C76 C71 C72 112.1(3) . . ?
C76 C71 B3 127.8(3) . . ?
C72 C71 B3 119.9(3) . . ?
C73 C72 F72 115.9(3) . . ?
C73 C72 C71 125.9(4) . . ?
F72 C72 C71 118.2(3) . . ?
F73 C73 C72 121.0(4) . . ?
F73 C73 C74 119.7(4) . . ?
C72 C73 C74 119.2(4) . . ?
F74 C74 C75 121.3(4) . . ?
F74 C74 C73 120.7(4) . . ?
C75 C74 C73 118.0(4) . . ?
F75 C75 C74 119.6(4) . . ?
F75 C75 C76 119.6(4) . . ?
C74 C75 C76 120.8(4) . . ?
F76 C76 C75 115.3(3) . . ?
F76 C76 C71 120.9(3) . . ?
C75 C76 C71 123.8(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
N2 B2 N12 C13 -126.3(5) . . . . ?
C31 B2 N12 C13 119.8(5) . . . . ?
N2 B2 N12 N11 56.3(4) . . . . ?
C31 B2 N12 N11 -57.6(4) . . . . ?
C13 N12 N11 C15 0.0(4) . . . . ?
B2 N12 N11 C15 178.1(3) . . . . ?
C13 N12 N11 B1 174.6(3) . . . . ?
B2 N12 N11 B1 -7.2(5) . . . . ?
C21 B1 N11 C15 -47.3(7) . . . . ?
N1 B1 N11 C15 126.7(4) . . . . ?
Fe1 B1 N11 C15 -110.9(4) . . . . ?
C21 B1 N11 N12 140.2(4) . . . . ?
N1 B1 N11 N12 -45.9(4) . . . . ?
Fe1 B1 N11 N12 76.6(3) . . . . ?
N12 N11 C15 C14 -0.3(4) . . . . ?
B1 N11 C15 C14 -173.2(4) . . . . ?
N12 N11 C15 C16 178.0(3) . . . . ?
B1 N11 C15 C16 5.1(7) . . . . ?
N11 C15 C14 C13 0.5(5) . . . . ?
C16 C15 C14 C13 -177.7(4) . . . . ?
N11 N12 C13 C14 0.3(5) . . . . ?
B2 N12 C13 C14 -177.2(4) . . . . ?
N11 N12 C13 C17 -179.5(4) . . . . ?
B2 N12 C13 C17 3.0(7) . . . . ?
C15 C14 C13 N12 -0.5(5) . . . . ?
C15 C14 C13 C17 179.2(4) . . . . ?
N12 B2 N2 C3 122.5(5) . . . . ?
C31 B2 N2 C3 -124.7(5) . . . . ?
N12 B2 N2 N1 -56.0(4) . . . . ?
C31 B2 N2 N1 56.9(4) . . . . ?
C3 N2 N1 C5 0.1(5) . . . . ?
B2 N2 N1 C5 179.0(3) . . . . ?
C3 N2 N1 B1 -172.2(4) . . . . ?
B2 N2 N1 B1 6.7(5) . . . . ?
C21 B1 N1 C5 50.6(7) . . . . ?
N11 B1 N1 C5 -123.5(5) . . . . ?
Fe1 B1 N1 C5 114.2(4) . . . . ?
C21 B1 N1 N2 -139.6(4) . . . . ?
N11 B1 N1 N2 46.4(4) . . . . ?
Fe1 B1 N1 N2 -75.9(4) . . . . ?
N2 N1 C5 C4 0.2(5) . . . . ?
B1 N1 C5 C4 170.5(4) . . . . ?
N2 N1 C5 C6 -179.0(4) . . . . ?
B1 N1 C5 C6 -8.7(7) . . . . ?
N1 C5 C4 C3 -0.4(5) . . . . ?
C6 C5 C4 C3 178.6(5) . . . . ?
N1 N2 C3 C4 -0.4(5) . . . . ?
B2 N2 C3 C4 -178.9(5) . . . . ?
N1 N2 C3 C7 179.4(5) . . . . ?
B2 N2 C3 C7 0.9(9) . . . . ?
C5 C4 C3 N2 0.5(6) . . . . ?
C5 C4 C3 C7 -179.3(5) . . . . ?
N12 B2 C31 C32 -33.6(5) . . . . ?
N2 B2 C31 C32 -143.7(4) . . . . ?
N12 B2 C31 C35 148.1(4) . . . . ?
N2 B2 C31 C35 38.0(5) . . . . ?
N12 B2 C31 Fe1 56.7(5) . . . . ?
N2 B2 C31 Fe1 -53.4(5) . . . . ?
C35 C31 C32 C33 0.6(5) . . . . ?
B2 C31 C32 C33 -177.9(4) . . . . ?
Fe1 C31 C32 C33 59.2(3) . . . . ?
C35 C31 C32 Fe1 -58.6(3) . . . . ?
B2 C31 C32 Fe1 122.9(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
Fe1 C32 C33 C34 60.2(3) . . . . ?
C31 C32 C33 Fe1 -60.5(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
Fe1 C33 C34 C35 60.3(3) . . . . ?
C32 C33 C34 Fe1 -60.4(3) . . . . ?
C33 C34 C35 C31 0.5(5) . . . . ?
Fe1 C34 C35 C31 60.3(3) . . . . ?
C33 C34 C35 Fe1 -59.8(3) . . . . ?
C32 C31 C35 C34 -0.7(5) . . . . ?
B2 C31 C35 C34 177.8(4) . . . . ?
Fe1 C31 C35 C34 -59.3(3) . . . . ?
C32 C31 C35 Fe1 58.6(3) . . . . ?
B2 C31 C35 Fe1 -122.9(4) . . . . ?
N11 B1 C21 C22 -28.9(6) . . . . ?
N1 B1 C21 C22 158.0(4) . . . . ?
Fe1 B1 C21 C22 63.9(3) . . . . ?
N11 B1 C21 C25 -157.1(4) . . . . ?
N1 B1 C21 C25 29.7(6) . . . . ?
Fe1 B1 C21 C25 -64.4(3) . . . . ?
N11 B1 C21 Fe1 -92.8(4) . . . . ?
N1 B1 C21 Fe1 94.1(4) . . . . ?
C25 C21 C22 C23 2.2(4) . . . . ?
B1 C21 C22 C23 -131.4(4) . . . . ?
Fe1 C21 C22 C23 -60.2(3) . . . . ?
C25 C21 C22 Fe1 62.4(2) . . . . ?
B1 C21 C22 Fe1 -71.2(3) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
Fe1 C22 C23 C24 -59.0(3) . . . . ?
C21 C22 C23 Fe1 57.5(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
Fe1 C23 C24 C25 -57.7(3) . . . . ?
C22 C23 C24 Fe1 57.7(3) . . . . ?
C23 C24 C25 C21 1.3(5) . . . . ?
Fe1 C24 C25 C21 -57.3(3) . . . . ?
C23 C24 C25 Fe1 58.6(3) . . . . ?
C22 C21 C25 C24 -2.1(4) . . . . ?
B1 C21 C25 C24 132.1(4) . . . . ?
Fe1 C21 C25 C24 60.2(3) . . . . ?
C22 C21 C25 Fe1 -62.3(2) . . . . ?
B1 C21 C25 Fe1 71.9(3) . . . . ?
C61 B3 C41 C46 -12.9(5) . . . . ?
C71 B3 C41 C46 -129.9(4) . . . . ?
C51 B3 C41 C46 108.1(4) . . . . ?
C61 B3 C41 C42 175.5(3) . . . . ?
C71 B3 C41 C42 58.5(4) . . . . ?
C51 B3 C41 C42 -63.5(4) . . . . ?
C46 C41 C42 F42 -178.9(3) . . . . ?
B3 C41 C42 F42 -6.0(5) . . . . ?
C46 C41 C42 C43 1.2(6) . . . . ?
B3 C41 C42 C43 174.0(4) . . . . ?
F42 C42 C43 F43 -1.0(6) . . . . ?
C41 C42 C43 F43 179.0(4) . . . . ?
F42 C42 C43 C44 179.9(4) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
F43 C43 C44 F44 -0.6(7) . . . . ?
C42 C43 C44 F44 178.6(4) . . . . ?
F43 C43 C44 C45 -179.9(4) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
F44 C44 C45 F45 -0.1(7) . . . . ?
C43 C44 C45 F45 179.1(4) . . . . ?
F44 C44 C45 C46 -178.8(4) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C42 C41 C46 F46 178.7(3) . . . . ?
B3 C41 C46 F46 6.7(6) . . . . ?
C42 C41 C46 C45 -1.4(6) . . . . ?
B3 C41 C46 C45 -173.5(4) . . . . ?
F45 C45 C46 F46 1.9(6) . . . . ?
C44 C45 C46 F46 -179.4(4) . . . . ?
F45 C45 C46 C41 -178.0(4) . . . . ?
C44 C45 C46 C41 0.7(7) . . . . ?
C61 B3 C51 C52 59.9(4) . . . . ?
C71 B3 C51 C52 176.9(3) . . . . ?
C41 B3 C51 C52 -61.6(4) . . . . ?
C61 B3 C51 C56 -126.3(4) . . . . ?
C71 B3 C51 C56 -9.2(5) . . . . ?
C41 B3 C51 C56 112.2(4) . . . . ?
C56 C51 C52 F52 180.0(3) . . . . ?
B3 C51 C52 F52 -5.4(5) . . . . ?
C56 C51 C52 C53 1.4(6) . . . . ?
B3 C51 C52 C53 176.1(4) . . . . ?
F52 C52 C53 F53 1.0(6) . . . . ?
C51 C52 C53 F53 179.6(4) . . . . ?
F52 C52 C53 C54 179.9(4) . . . . ?
C51 C52 C53 C54 -1.5(7) . . . . ?
F53 C53 C54 F54 -1.4(7) . . . . ?
C52 C53 C54 F54 179.7(4) . . . . ?
F53 C53 C54 C55 -179.0(4) . . . . ?
C52 C53 C54 C55 2.1(6) . . . . ?
F54 C54 C55 F55 1.1(6) . . . . ?
C53 C54 C55 F55 178.7(4) . . . . ?
F54 C54 C55 C56 179.6(4) . . . . ?
C53 C54 C55 C56 -2.8(6) . . . . ?
F55 C55 C56 F56 2.2(5) . . . . ?
C54 C55 C56 F56 -176.3(4) . . . . ?
F55 C55 C56 C51 -178.5(3) . . . . ?
C54 C55 C56 C51 2.9(6) . . . . ?
C52 C51 C56 F56 177.1(3) . . . . ?
B3 C51 C56 F56 3.0(6) . . . . ?
C52 C51 C56 C55 -2.1(5) . . . . ?
B3 C51 C56 C55 -176.2(4) . . . . ?
C71 B3 C61 C62 63.9(4) . . . . ?
C51 B3 C61 C62 -173.0(3) . . . . ?
C41 B3 C61 C62 -58.6(5) . . . . ?
C71 B3 C61 C66 -110.5(4) . . . . ?
C51 B3 C61 C66 12.6(6) . . . . ?
C41 B3 C61 C66 126.9(4) . . . . ?
C66 C61 C62 F62 177.9(3) . . . . ?
B3 C61 C62 F62 2.6(5) . . . . ?
C66 C61 C62 C63 -1.8(6) . . . . ?
B3 C61 C62 C63 -177.0(4) . . . . ?
F62 C62 C63 F63 2.0(6) . . . . ?
C61 C62 C63 F63 -178.3(4) . . . . ?
F62 C62 C63 C64 -179.4(4) . . . . ?
C61 C62 C63 C64 0.2(7) . . . . ?
F63 C63 C64 F64 -1.2(7) . . . . ?
C62 C63 C64 F64 -179.7(4) . . . . ?
F63 C63 C64 C65 179.3(4) . . . . ?
C62 C63 C64 C65 0.8(7) . . . . ?
F64 C64 C65 F65 -0.1(8) . . . . ?
C63 C64 C65 F65 179.4(5) . . . . ?
F64 C64 C65 C66 -179.5(5) . . . . ?
C63 C64 C65 C66 0.0(8) . . . . ?
F65 C65 C66 F66 -1.4(7) . . . . ?
C64 C65 C66 F66 178.1(4) . . . . ?
F65 C65 C66 C61 178.8(4) . . . . ?
C64 C65 C66 C61 -1.8(7) . . . . ?
C62 C61 C66 F66 -177.3(4) . . . . ?
B3 C61 C66 F66 -2.5(6) . . . . ?
C62 C61 C66 C65 2.5(6) . . . . ?
B3 C61 C66 C65 177.3(4) . . . . ?
C61 B3 C71 C76 -109.1(4) . . . . ?
C51 B3 C71 C76 128.5(4) . . . . ?
C41 B3 C71 C76 13.7(5) . . . . ?
C61 B3 C71 C72 65.1(4) . . . . ?
C51 B3 C71 C72 -57.3(4) . . . . ?
C41 B3 C71 C72 -172.0(3) . . . . ?
C76 C71 C72 C73 -4.7(6) . . . . ?
B3 C71 C72 C73 -179.8(4) . . . . ?
C76 C71 C72 F72 177.0(3) . . . . ?
B3 C71 C72 F72 1.9(5) . . . . ?
F72 C72 C73 F73 -0.2(5) . . . . ?
C71 C72 C73 F73 -178.5(4) . . . . ?
F72 C72 C73 C74 -178.2(3) . . . . ?
C71 C72 C73 C74 3.5(6) . . . . ?
F73 C73 C74 F74 0.1(6) . . . . ?
C72 C73 C74 F74 178.1(4) . . . . ?
F73 C73 C74 C75 -178.2(4) . . . . ?
C72 C73 C74 C75 -0.3(6) . . . . ?
F74 C74 C75 F75 0.8(6) . . . . ?
C73 C74 C75 F75 179.1(4) . . . . ?
F74 C74 C75 C76 -179.5(4) . . . . ?
C73 C74 C75 C76 -1.2(6) . . . . ?
F75 C75 C76 F76 -0.8(5) . . . . ?
C74 C75 C76 F76 179.5(4) . . . . ?
F75 C75 C76 C71 179.3(3) . . . . ?
C74 C75 C76 C71 -0.4(6) . . . . ?
C72 C71 C76 F76 -176.8(3) . . . . ?
B3 C71 C76 F76 -2.2(6) . . . . ?
C72 C71 C76 C75 3.1(5) . . . . ?
B3 C71 C76 C75 177.7(4) . . . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_wa2957
_database_code_depnum_ccdc_archive 'CCDC 2120064'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-06 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         'C20 H24 B2 Fe N4'
_chemical_formula_sum            'C20 H24 B2 Fe N4'
_chemical_formula_weight         397.90

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.7000(5)
_cell_length_b                   9.4404(5)
_cell_length_c                   13.0630(7)
_cell_angle_alpha                99.602(4)
_cell_angle_beta                 102.526(4)
_cell_angle_gamma                112.399(4)
_cell_volume                     930.61(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16925
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.822
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16925
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.534
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3790
_reflns_number_gt                3706
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0398P)²+0.6727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3790
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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 Fe 0.52508(3) 0.14363(3) 0.79790(2) 0.02309(10) Uani 1 1 d . . . . .
B1 B 0.6809(2) 0.4610(2) 0.71716(16) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.806(3) 0.563(3) 0.7170(18) 0.026(5) Uiso 1 1 d . . . . .
B2 B 0.2941(2) 0.2895(2) 0.65882(16) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.159(3) 0.275(3) 0.6226(17) 0.024(5) Uiso 1 1 d . . . . .
N11 N 0.56476(18) 0.37464(18) 0.59568(12) 0.0209(3) Uani 1 1 d . . . . .
N12 N 0.38688(18) 0.29520(17) 0.56870(12) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.3221(2) 0.2228(2) 0.46080(15) 0.0238(4) Uani 1 1 d . . . . .
C14 C 0.4605(2) 0.2562(2) 0.41824(15) 0.0267(4) Uani 1 1 d . . . . .
H14 H 0.453904 0.220630 0.344276 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6107(2) 0.3520(2) 0.50491(15) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.1309(2) 0.1244(3) 0.40445(16) 0.0314(4) Uani 1 1 d . . . . .
H16A H 0.088966 0.031796 0.432934 0.047 Uiso 1 1 calc R U . . .
H16B H 0.110668 0.088128 0.325858 0.047 Uiso 1 1 calc R U . . .
H16C H 0.067871 0.188798 0.417592 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7967(2) 0.4223(3) 0.50529(16) 0.0303(4) Uani 1 1 d . . . . .
H17A H 0.855271 0.534322 0.548215 0.045 Uiso 1 1 calc R U . . .
H17B H 0.800342 0.415215 0.430227 0.045 Uiso 1 1 calc R U . . .
H17C H 0.856256 0.363351 0.537676 0.045 Uiso 1 1 calc R U . . .
N1 N 0.57530(18) 0.53543(17) 0.77182(12) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.39728(18) 0.45841(17) 0.74355(12) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.3421(2) 0.5422(2) 0.80790(14) 0.0241(4) Uani 1 1 d . . . . .
C4 C 0.4876(2) 0.6754(2) 0.87909(15) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.488165 0.755918 0.933776 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6316(2) 0.6671(2) 0.85433(14) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.1531(2) 0.4900(3) 0.79877(17) 0.0322(4) Uani 1 1 d . . . . .
H6A H 0.087312 0.477157 0.724060 0.048 Uiso 1 1 calc R U . . .
H6B H 0.140319 0.570532 0.849657 0.048 Uiso 1 1 calc R U . . .
H6C H 0.108002 0.388123 0.816629 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8220(2) 0.7768(2) 0.90690(16) 0.0305(4) Uani 1 1 d . . . . .
H7A H 0.879979 0.721684 0.945838 0.046 Uiso 1 1 calc R U . . .
H7B H 0.835050 0.871819 0.958537 0.046 Uiso 1 1 calc R U . . .
H7C H 0.875408 0.808416 0.850652 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7155(2) 0.3388(2) 0.77880(15) 0.0227(4) Uani 1 1 d . . . . .
C22 C 0.7262(2) 0.1949(2) 0.73299(17) 0.0271(4) Uani 1 1 d . . . . .
H22 H 0.716756 0.156180 0.658849 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7533(3) 0.1193(2) 0.81650(18) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.764870 0.022289 0.807735 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7599(3) 0.2148(3) 0.91520(17) 0.0323(4) Uani 1 1 d . . . . .
H24 H 0.776425 0.192906 0.984130 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7373(2) 0.3494(2) 0.89219(15) 0.0267(4) Uani 1 1 d . . . . .
H25 H 0.736848 0.432888 0.943847 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3015(2) 0.1546(2) 0.71649(15) 0.0227(4) Uani 1 1 d . . . . .
C32 C 0.3058(2) 0.0080(2) 0.66881(16) 0.0267(4) Uani 1 1 d . . . . .
H32 H 0.302000 -0.027207 0.595420 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3166(3) -0.0762(2) 0.74923(18) 0.0310(4) Uani 1 1 d . . . . .
H33 H 0.321605 -0.176132 0.738951 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3184(3) 0.0165(2) 0.84734(18) 0.0324(4) Uani 1 1 d . . . . .
H34 H 0.324847 -0.010520 0.914515 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3090(2) 0.1575(2) 0.82726(16) 0.0273(4) Uani 1 1 d . . . . .
H35 H 0.307869 0.240158 0.879273 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C32 2.0361(19) . ?
Fe1 C22 2.0373(19) . ?
Fe1 C35 2.0451(19) . ?
Fe1 C25 2.0452(19) . ?
Fe1 C33 2.047(2) . ?
Fe1 C34 2.051(2) . ?
Fe1 C21 2.0515(18) . ?
Fe1 C23 2.0520(19) . ?
Fe1 C31 2.0542(17) . ?
Fe1 C24 2.0558(19) . ?
B1 N11 1.565(2) . ?
B1 N1 1.568(2) . ?
B1 C21 1.593(3) . ?
B1 H1 1.15(2) . ?
B2 N12 1.562(2) . ?
B2 N2 1.570(2) . ?
B2 C31 1.598(3) . ?
B2 H2 1.11(2) . ?
N11 C15 1.341(2) . ?
N11 N12 1.3684(19) . ?
N12 C13 1.346(2) . ?
C13 C14 1.385(3) . ?
C13 C16 1.494(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.495(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 C5 1.345(2) . ?
N1 N2 1.367(2) . ?
N2 C3 1.344(2) . ?
C3 C4 1.391(3) . ?
C3 C6 1.495(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.500(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 C25 1.433(3) . ?
C21 C22 1.436(3) . ?
C22 C23 1.425(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C35 1.429(3) . ?
C31 C32 1.437(3) . ?
C32 C33 1.427(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.428(3) . ?
C34 H34 0.9500 . ?
C35 H35 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
C32 Fe1 C22 105.07(8) . . ?
C32 Fe1 C35 68.28(8) . . ?
C22 Fe1 C35 155.67(8) . . ?
C32 Fe1 C25 155.18(8) . . ?
C22 Fe1 C25 68.33(8) . . ?
C35 Fe1 C25 107.36(8) . . ?
C32 Fe1 C33 40.91(8) . . ?
C22 Fe1 C33 122.74(8) . . ?
C35 Fe1 C33 68.46(8) . . ?
C25 Fe1 C33 162.34(8) . . ?
C32 Fe1 C34 68.39(8) . . ?
C22 Fe1 C34 160.54(8) . . ?
C35 Fe1 C34 40.79(8) . . ?
C25 Fe1 C34 125.26(8) . . ?
C33 Fe1 C34 40.52(9) . . ?
C32 Fe1 C21 118.35(7) . . ?
C22 Fe1 C21 41.13(7) . . ?
C35 Fe1 C21 119.78(7) . . ?
C25 Fe1 C21 40.96(7) . . ?
C33 Fe1 C21 156.35(8) . . ?
C34 Fe1 C21 158.27(8) . . ?
C32 Fe1 C23 123.22(8) . . ?
C22 Fe1 C23 40.78(8) . . ?
C35 Fe1 C23 161.95(8) . . ?
C25 Fe1 C23 68.29(8) . . ?
C33 Fe1 C23 110.04(8) . . ?
C34 Fe1 C23 126.38(8) . . ?
C21 Fe1 C23 69.23(7) . . ?
C32 Fe1 C31 41.15(7) . . ?
C22 Fe1 C31 118.81(7) . . ?
C35 Fe1 C31 40.81(7) . . ?
C25 Fe1 C31 119.43(7) . . ?
C33 Fe1 C31 69.40(7) . . ?
C34 Fe1 C31 69.12(8) . . ?
C21 Fe1 C31 101.75(7) . . ?
C23 Fe1 C31 156.93(8) . . ?
C32 Fe1 C24 161.08(8) . . ?
C22 Fe1 C24 68.40(8) . . ?
C35 Fe1 C24 124.94(8) . . ?
C25 Fe1 C24 40.74(8) . . ?
C33 Fe1 C24 126.58(8) . . ?
C34 Fe1 C24 111.56(8) . . ?
C21 Fe1 C24 69.18(7) . . ?
C23 Fe1 C24 40.47(9) . . ?
C31 Fe1 C24 157.70(8) . . ?
N11 B1 N1 105.82(13) . . ?
N11 B1 C21 111.37(15) . . ?
N1 B1 C21 109.66(14) . . ?
N11 B1 H1 107.7(11) . . ?
N1 B1 H1 108.4(11) . . ?
C21 B1 H1 113.6(11) . . ?
N12 B2 N2 105.68(14) . . ?
N12 B2 C31 110.80(14) . . ?
N2 B2 C31 110.30(14) . . ?
N12 B2 H2 109.2(11) . . ?
N2 B2 H2 107.1(11) . . ?
C31 B2 H2 113.4(12) . . ?
C15 N11 N12 108.44(14) . . ?
C15 N11 B1 130.19(15) . . ?
N12 N11 B1 121.18(14) . . ?
C13 N12 N11 108.52(14) . . ?
C13 N12 B2 130.67(15) . . ?
N11 N12 B2 120.64(14) . . ?
N12 C13 C14 108.17(16) . . ?
N12 C13 C16 122.36(16) . . ?
C14 C13 C16 129.48(17) . . ?
C13 C14 C15 106.44(16) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
N11 C15 C14 108.43(16) . . ?
N11 C15 C17 122.49(16) . . ?
C14 C15 C17 129.08(17) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 N1 N2 108.47(14) . . ?
C5 N1 B1 130.28(15) . . ?
N2 N1 B1 121.04(14) . . ?
C3 N2 N1 108.64(15) . . ?
C3 N2 B2 130.29(15) . . ?
N1 N2 B2 120.61(14) . . ?
N2 C3 C4 108.20(16) . . ?
N2 C3 C6 122.40(17) . . ?
C4 C3 C6 129.40(17) . . ?
C5 C4 C3 106.28(16) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
N1 C5 C4 108.41(16) . . ?
N1 C5 C7 122.08(17) . . ?
C4 C5 C7 129.49(17) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C21 C22 106.07(16) . . ?
C25 C21 B1 126.17(16) . . ?
C22 C21 B1 127.74(17) . . ?
C25 C21 Fe1 69.29(10) . . ?
C22 C21 Fe1 68.91(10) . . ?
B1 C21 Fe1 125.09(12) . . ?
C23 C22 C21 109.11(18) . . ?
C23 C22 Fe1 70.16(11) . . ?
C21 C22 Fe1 69.96(10) . . ?
C23 C22 H22 125.4 . . ?
C21 C22 H22 125.4 . . ?
Fe1 C22 H22 126.0 . . ?
C24 C23 C22 107.90(17) . . ?
C24 C23 Fe1 69.91(11) . . ?
C22 C23 Fe1 69.06(10) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe1 C23 H23 126.5 . . ?
C23 C24 C25 107.71(17) . . ?
C23 C24 Fe1 69.62(11) . . ?
C25 C24 Fe1 69.23(11) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
Fe1 C24 H24 126.6 . . ?
C24 C25 C21 109.21(17) . . ?
C24 C25 Fe1 70.03(11) . . ?
C21 C25 Fe1 69.76(10) . . ?
C24 C25 H25 125.4 . . ?
C21 C25 H25 125.4 . . ?
Fe1 C25 H25 126.4 . . ?
C35 C31 C32 106.06(16) . . ?
C35 C31 B2 126.66(17) . . ?
C32 C31 B2 127.26(16) . . ?
C35 C31 Fe1 69.25(10) . . ?
C32 C31 Fe1 68.75(10) . . ?
B2 C31 Fe1 125.59(12) . . ?
C33 C32 C31 109.18(17) . . ?
C33 C32 Fe1 69.96(11) . . ?
C31 C32 Fe1 70.10(10) . . ?
C33 C32 H32 125.4 . . ?
C31 C32 H32 125.4 . . ?
Fe1 C32 H32 126.1 . . ?
C34 C33 C32 107.62(17) . . ?
C34 C33 Fe1 69.89(11) . . ?
C32 C33 Fe1 69.13(11) . . ?
C34 C33 H33 126.2 . . ?
C32 C33 H33 126.2 . . ?
Fe1 C33 H33 126.4 . . ?
C33 C34 C35 107.92(17) . . ?
C33 C34 Fe1 69.59(11) . . ?
C35 C34 Fe1 69.38(11) . . ?
C33 C34 H34 126.0 . . ?
C35 C34 H34 126.0 . . ?
Fe1 C34 H34 126.6 . . ?
C34 C35 C31 109.22(17) . . ?
C34 C35 Fe1 69.83(11) . . ?
C31 C35 Fe1 69.94(10) . . ?
C34 C35 H35 125.4 . . ?
C31 C35 H35 125.4 . . ?
Fe1 C35 H35 126.4 . . ?

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
N1 B1 N11 C15 147.99(17) . . . . ?
C21 B1 N11 C15 -92.9(2) . . . . ?
N1 B1 N11 N12 -37.7(2) . . . . ?
C21 B1 N11 N12 81.45(19) . . . . ?
C15 N11 N12 C13 0.08(19) . . . . ?
B1 N11 N12 C13 -175.38(15) . . . . ?
C15 N11 N12 B2 175.90(15) . . . . ?
B1 N11 N12 B2 0.4(2) . . . . ?
N2 B2 N12 C13 -147.21(17) . . . . ?
C31 B2 N12 C13 93.3(2) . . . . ?
N2 B2 N12 N11 38.0(2) . . . . ?
C31 B2 N12 N11 -81.47(19) . . . . ?
N11 N12 C13 C14 0.1(2) . . . . ?
B2 N12 C13 C14 -175.20(17) . . . . ?
N11 N12 C13 C16 179.63(17) . . . . ?
B2 N12 C13 C16 4.4(3) . . . . ?
N12 C13 C14 C15 -0.2(2) . . . . ?
C16 C13 C14 C15 -179.70(19) . . . . ?
N12 N11 C15 C14 -0.2(2) . . . . ?
B1 N11 C15 C14 174.72(17) . . . . ?
N12 N11 C15 C17 -179.80(16) . . . . ?
B1 N11 C15 C17 -4.9(3) . . . . ?
C13 C14 C15 N11 0.2(2) . . . . ?
C13 C14 C15 C17 179.80(19) . . . . ?
N11 B1 N1 C5 -149.93(17) . . . . ?
C21 B1 N1 C5 89.8(2) . . . . ?
N11 B1 N1 N2 36.0(2) . . . . ?
C21 B1 N1 N2 -84.23(18) . . . . ?
C5 N1 N2 C3 0.31(19) . . . . ?
B1 N1 N2 C3 175.55(15) . . . . ?
C5 N1 N2 B2 -172.69(15) . . . . ?
B1 N1 N2 B2 2.6(2) . . . . ?
N12 B2 N2 C3 149.11(17) . . . . ?
C31 B2 N2 C3 -91.1(2) . . . . ?
N12 B2 N2 N1 -39.60(19) . . . . ?
C31 B2 N2 N1 80.21(18) . . . . ?
N1 N2 C3 C4 -0.18(19) . . . . ?
B2 N2 C3 C4 171.92(17) . . . . ?
N1 N2 C3 C6 -179.62(16) . . . . ?
B2 N2 C3 C6 -7.5(3) . . . . ?
N2 C3 C4 C5 0.0(2) . . . . ?
C6 C3 C4 C5 179.37(19) . . . . ?
N2 N1 C5 C4 -0.3(2) . . . . ?
B1 N1 C5 C4 -174.97(16) . . . . ?
N2 N1 C5 C7 178.31(16) . . . . ?
B1 N1 C5 C7 3.7(3) . . . . ?
C3 C4 C5 N1 0.2(2) . . . . ?
C3 C4 C5 C7 -178.29(18) . . . . ?
N11 B1 C21 C25 -147.78(17) . . . . ?
N1 B1 C21 C25 -31.0(2) . . . . ?
N11 B1 C21 C22 30.3(2) . . . . ?
N1 B1 C21 C22 147.04(17) . . . . ?
N11 B1 C21 Fe1 -59.03(19) . . . . ?
N1 B1 C21 Fe1 57.75(19) . . . . ?
C25 C21 C22 C23 0.2(2) . . . . ?
B1 C21 C22 C23 -178.14(16) . . . . ?
Fe1 C21 C22 C23 -59.42(13) . . . . ?
C25 C21 C22 Fe1 59.63(12) . . . . ?
B1 C21 C22 Fe1 -118.72(17) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
Fe1 C22 C23 C24 -59.33(14) . . . . ?
C21 C22 C23 Fe1 59.30(12) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
Fe1 C23 C24 C25 -58.96(13) . . . . ?
C22 C23 C24 Fe1 58.80(13) . . . . ?
C23 C24 C25 C21 0.3(2) . . . . ?
Fe1 C24 C25 C21 -58.91(13) . . . . ?
C23 C24 C25 Fe1 59.20(14) . . . . ?
C22 C21 C25 C24 -0.3(2) . . . . ?
B1 C21 C25 C24 178.08(16) . . . . ?
Fe1 C21 C25 C24 59.08(13) . . . . ?
C22 C21 C25 Fe1 -59.38(12) . . . . ?
B1 C21 C25 Fe1 119.00(17) . . . . ?
N12 B2 C31 C35 148.64(17) . . . . ?
N2 B2 C31 C35 32.0(2) . . . . ?
N12 B2 C31 C32 -29.9(2) . . . . ?
N2 B2 C31 C32 -146.54(17) . . . . ?
N12 B2 C31 Fe1 59.23(19) . . . . ?
N2 B2 C31 Fe1 -57.43(19) . . . . ?
C35 C31 C32 C33 -0.3(2) . . . . ?
B2 C31 C32 C33 178.47(16) . . . . ?
Fe1 C31 C32 C33 59.22(13) . . . . ?
C35 C31 C32 Fe1 -59.50(12) . . . . ?
B2 C31 C32 Fe1 119.25(17) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
Fe1 C32 C33 C34 59.52(14) . . . . ?
C31 C32 C33 Fe1 -59.30(13) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
Fe1 C33 C34 C35 58.98(13) . . . . ?
C32 C33 C34 Fe1 -59.04(13) . . . . ?
C33 C34 C35 C31 -0.1(2) . . . . ?
Fe1 C34 C35 C31 59.00(13) . . . . ?
C33 C34 C35 Fe1 -59.11(14) . . . . ?
C32 C31 C35 C34 0.2(2) . . . . ?
B2 C31 C35 C34 -178.52(16) . . . . ?
Fe1 C31 C35 C34 -58.94(13) . . . . ?
C32 C31 C35 Fe1 59.18(12) . . . . ?
B2 C31 C35 Fe1 -119.59(17) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.054


####################################################################### 
# 
# 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_wa2927
_database_code_depnum_ccdc_archive 'CCDC 2120065'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-06 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         'C24 B F20, C16 H15 B2 Fe N4'
_chemical_formula_sum            'C40 H15 B3 F20 Fe N4'
_chemical_formula_weight         1019.84

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   46.3281(16)
_cell_length_b                   18.1515(6)
_cell_length_c                   14.1178(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.884(3)
_cell_angle_gamma                90
_cell_volume                     11418.7(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    45368
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      25.86

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63766
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20126
_reflns_number_gt                14890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+46.9565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.55(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20126
_refine_ls_number_parameters     1850
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 Fe 0.73329(4) 0.43376(9) 0.46744(13) 0.0445(4) Uani 1 1 d . . . . .
B2 B 0.7162(3) 0.5998(7) 0.5405(9) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.710(2) 0.626(5) 0.602(7) 0.03(3) Uiso 1 1 d . . . . .
B1 B 0.7393(3) 0.5501(7) 0.3988(9) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.74849(19) 0.6261(4) 0.5442(6) 0.0347(19) Uani 1 1 d . . . . .
N1 N 0.7601(2) 0.5969(5) 0.4727(7) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.7882(3) 0.6208(7) 0.4868(8) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.800885 0.609476 0.446179 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7958(3) 0.6645(7) 0.5696(9) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.814341 0.688562 0.597951 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7702(3) 0.6655(6) 0.6021(8) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.768517 0.691207 0.658931 0.052 Uiso 1 1 calc R U . . .
N11 N 0.70911(19) 0.5852(5) 0.3625(6) 0.038(2) Uani 1 1 d . . . . .
N12 N 0.6979(2) 0.6147(5) 0.4325(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.6882(3) 0.5914(7) 0.2755(8) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.690143 0.574733 0.213755 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6634(3) 0.6262(8) 0.2912(11) 0.061(4) Uani 1 1 d . . . . .
H14 H 0.645045 0.637794 0.243654 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6708(3) 0.6399(7) 0.3886(11) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.658218 0.664583 0.421367 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7175(2) 0.5122(6) 0.5531(8) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.6941(3) 0.4595(6) 0.5049(9) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.675466 0.472026 0.459942 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7035(3) 0.3879(7) 0.5352(10) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.692466 0.343924 0.514831 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7326(3) 0.3930(7) 0.6020(10) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.744532 0.352875 0.633831 0.069 Uiso 1 1 calc R U . . .
C35 C 0.7406(3) 0.4674(6) 0.6128(9) 0.048(3) Uani 1 1 d . . . . .
H35 H 0.759004 0.485596 0.654316 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7485(3) 0.4802(7) 0.3605(9) 0.053(3) Uani 1 1 d . . . . .
C22 C 0.7249(3) 0.4267(8) 0.3178(10) 0.060(4) Uani 1 1 d . . . . .
H22 H 0.706498 0.437072 0.269880 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7340(3) 0.3576(8) 0.3595(12) 0.078(5) Uani 1 1 d . . . . .
H23 H 0.722567 0.313492 0.346048 0.093 Uiso 1 1 calc R U . . .
C24 C 0.7634(3) 0.3642(8) 0.4256(15) 0.083(5) Uani 1 1 d . . . . .
H24 H 0.775090 0.325858 0.463125 0.100 Uiso 1 1 calc R U . . .
C25 C 0.7714(3) 0.4388(7) 0.4242(11) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.790057 0.458718 0.461506 0.073 Uiso 1 1 calc R U . . .
Fe1A Fe 0.89908(5) 1.05355(8) 0.74445(12) 0.0422(4) Uani 1 1 d . . . . .
B2A B 0.9090(3) 0.8921(7) 0.8640(9) 0.040(3) Uani 1 1 d . . . . .
H2A H 0.916(2) 0.857(6) 0.939(8) 0.05(3) Uiso 1 1 d . . . . .
B1A B 0.8893(3) 0.9329(7) 0.6750(9) 0.041(3) Uani 1 1 d . . . . .
N2A N 0.87581(19) 0.8746(5) 0.8099(6) 0.038(2) Uani 1 1 d . . . . .
N1A N 0.86697(19) 0.8952(5) 0.7156(6) 0.039(2) Uani 1 1 d . . . . .
C5A C 0.8367(2) 0.8876(7) 0.6858(9) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.824167 0.901263 0.623097 0.056 Uiso 1 1 calc R U . . .
C4A C 0.8272(3) 0.8573(7) 0.7600(8) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.807326 0.843479 0.758675 0.056 Uiso 1 1 calc R U . . .
C3A C 0.8522(3) 0.8510(7) 0.8363(9) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.852741 0.832383 0.899599 0.058 Uiso 1 1 calc R U . . .
N12A N 0.9273(2) 0.8644(6) 0.7948(6) 0.045(2) Uani 1 1 d . . . . .
N11A N 0.91800(19) 0.8869(5) 0.6981(6) 0.035(2) Uani 1 1 d . . . . .
C15A C 0.9387(3) 0.8639(7) 0.6521(9) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.937596 0.871726 0.584632 0.059 Uiso 1 1 calc R U . . .
C14A C 0.9608(3) 0.8287(8) 0.7170(10) 0.063(4) Uani 1 1 d . . . . .
H14A H 0.978402 0.808553 0.704943 0.076 Uiso 1 1 calc R U . . .
C13A C 0.9532(3) 0.8270(7) 0.8052(9) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.964354 0.803353 0.863736 0.060 Uiso 1 1 calc R U . . .
C31A C 0.9114(2) 0.9820(7) 0.8663(7) 0.039(3) Uani 1 1 d . . . . .
C32A C 0.8880(3) 1.0333(7) 0.8736(8) 0.044(3) Uani 1 1 d . . . . .
H32A H 0.868674 1.019580 0.878514 0.053 Uiso 1 1 calc R U . . .
C33A C 0.8979(3) 1.1047(8) 0.8725(9) 0.058(4) Uani 1 1 d . . . . .
H33A H 0.886795 1.147969 0.876583 0.070 Uiso 1 1 calc R U . . .
C34A C 0.9285(3) 1.1019(8) 0.8638(9) 0.062(4) Uani 1 1 d . . . . .
H34A H 0.941084 1.142816 0.861139 0.074 Uiso 1 1 calc R U . . .
C35A C 0.9360(3) 1.0271(7) 0.8601(8) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.954692 1.009255 0.854377 0.061 Uiso 1 1 calc R U . . .
C21A C 0.8849(3) 0.9994(6) 0.6165(8) 0.042(3) Uani 1 1 d . . . . .
C22A C 0.8619(3) 1.0512(8) 0.6271(9) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.842012 1.039243 0.628034 0.066 Uiso 1 1 calc R U . . .
C23A C 0.8741(5) 1.1199(8) 0.6352(11) 0.077(5) Uani 1 1 d . . . . .
H23A H 0.864059 1.163688 0.645017 0.093 Uiso 1 1 calc R U . . .
C24A C 0.9030(5) 1.1174(7) 0.6275(10) 0.071(5) Uani 1 1 d . . . . .
H24A H 0.915883 1.158638 0.630924 0.085 Uiso 1 1 calc R U . . .
C25A C 0.9104(3) 1.0442(7) 0.6136(8) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.928755 1.027119 0.604060 0.060 Uiso 1 1 calc R U . . .
Fe1B Fe 0.06378(3) 0.42872(8) 0.05928(11) 0.0361(4) Uani 1 1 d . . . . .
B2B B 0.0454(3) 0.5903(7) 0.1389(10) 0.039(3) Uani 1 1 d . . . . .
H2B H 0.0355(17) 0.618(4) 0.196(6) 0.008(19) Uiso 1 1 d . . . . .
B1B B 0.0703(3) 0.5474(7) -0.0011(9) 0.043(3) Uani 1 1 d . . . . .
N2B N 0.0774(2) 0.6175(5) 0.1495(7) 0.045(2) Uani 1 1 d . . . . .
N1B N 0.0911(2) 0.5927(5) 0.0820(8) 0.047(2) Uani 1 1 d . . . . .
C5B C 0.1197(3) 0.6135(8) 0.1061(11) 0.066(4) Uani 1 1 d . . . . .
H5B H 0.133332 0.605010 0.067768 0.079 Uiso 1 1 calc R U . . .
C4B C 0.1263(3) 0.6489(8) 0.1945(12) 0.072(5) Uani 1 1 d . . . . .
H4B H 0.145360 0.666710 0.231550 0.086 Uiso 1 1 calc R U . . .
C3B C 0.0986(3) 0.6533(7) 0.2194(11) 0.063(4) Uani 1 1 d . . . . .
H3B H 0.095480 0.677319 0.275605 0.076 Uiso 1 1 calc R U . . .
N12B N 0.0285(2) 0.6086(5) 0.0308(7) 0.041(2) Uani 1 1 d . . . . .
N11B N 0.0413(2) 0.5849(6) -0.0383(7) 0.052(3) Uani 1 1 d . . . . .
C15B C 0.0221(3) 0.5971(8) -0.1286(9) 0.068(4) Uani 1 1 d . . . . .
H15B H 0.025138 0.583903 -0.190332 0.081 Uiso 1 1 calc R U . . .
C14B C -0.0026(3) 0.6322(8) -0.1135(11) 0.070(4) Uani 1 1 d . . . . .
H14B H -0.019580 0.649767 -0.162372 0.085 Uiso 1 1 calc R U . . .
C13B C 0.0024(3) 0.6364(8) -0.0146(10) 0.056(3) Uani 1 1 d . . . . .
H13B H -0.011260 0.656983 0.017474 0.067 Uiso 1 1 calc R U . . .
C31B C 0.0476(2) 0.5011(6) 0.1474(7) 0.035(2) Uani 1 1 d . . . . .
C32B C 0.0244(3) 0.4497(6) 0.0978(8) 0.041(3) Uani 1 1 d . . . . .
H32B H 0.005735 0.462336 0.053067 0.049 Uiso 1 1 calc R U . . .
C33B C 0.0344(3) 0.3771(6) 0.1276(10) 0.050(3) Uani 1 1 d . . . . .
H33B H 0.023308 0.333084 0.107858 0.060 Uiso 1 1 calc R U . . .
C34B C 0.0641(3) 0.3820(7) 0.1926(10) 0.055(3) Uani 1 1 d . . . . .
H34B H 0.076515 0.341896 0.222029 0.067 Uiso 1 1 calc R U . . .
C35B C 0.0716(3) 0.4579(6) 0.2049(8) 0.044(3) Uani 1 1 d . . . . .
H35B H 0.089871 0.476925 0.245547 0.053 Uiso 1 1 calc R U . . .
C21B C 0.0793(2) 0.4803(7) -0.0432(7) 0.041(3) Uani 1 1 d . . . . .
C22B C 0.0553(3) 0.4290(8) -0.0881(8) 0.056(3) Uani 1 1 d . . . . .
H22B H 0.036729 0.442337 -0.132977 0.067 Uiso 1 1 calc R U . . .
C23B C 0.0636(3) 0.3572(7) -0.0553(10) 0.060(4) Uani 1 1 d . . . . .
H23B H 0.051791 0.314018 -0.073490 0.072 Uiso 1 1 calc R U . . .
C24B C 0.0925(3) 0.3610(7) 0.0093(9) 0.056(3) Uani 1 1 d . . . . .
H24B H 0.103669 0.320050 0.042123 0.067 Uiso 1 1 calc R U . . .
C25B C 0.1026(3) 0.4335(7) 0.0182(8) 0.048(3) Uani 1 1 d . . . . .
H25B H 0.121512 0.449929 0.057935 0.057 Uiso 1 1 calc R U . . .
B3 B 0.8936(3) 0.4340(6) 0.5826(9) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.8864(2) 0.3906(5) 0.4771(7) 0.035(2) Uani 1 1 d . . . . .
C42 C 0.8589(3) 0.3669(6) 0.4199(8) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.8539(3) 0.3321(6) 0.3306(8) 0.042(3) Uani 1 1 d . . . . .
C44 C 0.8770(3) 0.3200(6) 0.2904(8) 0.046(3) Uani 1 1 d . . . . .
C45 C 0.9048(3) 0.3440(6) 0.3391(8) 0.041(3) Uani 1 1 d . . . . .
C46 C 0.9092(2) 0.3789(5) 0.4312(8) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.9002(2) 0.5197(5) 0.5545(7) 0.031(2) Uani 1 1 d . . . . .
C52 C 0.8776(2) 0.5626(6) 0.4968(8) 0.036(2) Uani 1 1 d . . . . .
C53 C 0.8805(3) 0.6335(6) 0.4724(8) 0.044(3) Uani 1 1 d . . . . .
C54 C 0.9084(3) 0.6672(6) 0.5026(9) 0.050(3) Uani 1 1 d . . . . .
C55 C 0.9325(3) 0.6282(6) 0.5581(10) 0.049(3) Uani 1 1 d . . . . .
C56 C 0.9278(2) 0.5552(6) 0.5804(8) 0.044(3) Uani 1 1 d . . . . .
C61 C 0.9213(2) 0.3980(5) 0.6697(8) 0.036(2) Uani 1 1 d . . . . .
C62 C 0.9314(2) 0.4358(5) 0.7577(8) 0.038(2) Uani 1 1 d . . . . .
C63 C 0.9534(3) 0.4115(6) 0.8379(8) 0.048(3) Uani 1 1 d . . . . .
C64 C 0.9660(3) 0.3425(7) 0.8335(9) 0.048(3) Uani 1 1 d . . . . .
C65 C 0.9560(3) 0.3020(6) 0.7525(9) 0.045(3) Uani 1 1 d . . . . .
C66 C 0.9345(2) 0.3290(5) 0.6721(7) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.8656(2) 0.4270(5) 0.6330(7) 0.032(2) Uani 1 1 d . . . . .
C72 C 0.8511(2) 0.4822(5) 0.6702(7) 0.033(2) Uani 1 1 d . . . . .
C73 C 0.8282(2) 0.4687(5) 0.7154(8) 0.035(2) Uani 1 1 d . . . . .
C74 C 0.8186(2) 0.3983(6) 0.7239(8) 0.037(2) Uani 1 1 d . . . . .
C75 C 0.8324(3) 0.3411(5) 0.6886(8) 0.037(2) Uani 1 1 d . . . . .
C76 C 0.8548(2) 0.3573(6) 0.6476(7) 0.036(2) Uani 1 1 d . . . . .
F42 F 0.83370(13) 0.3762(4) 0.4510(5) 0.0464(15) Uani 1 1 d . . . . .
F43 F 0.82591(15) 0.3109(4) 0.2822(5) 0.0536(17) Uani 1 1 d . . . . .
F44 F 0.87292(17) 0.2878(4) 0.2029(5) 0.0602(19) Uani 1 1 d . . . . .
F45 F 0.92804(16) 0.3336(4) 0.3010(5) 0.0579(19) Uani 1 1 d . . . . .
F46 F 0.93723(13) 0.4013(3) 0.4757(5) 0.0459(15) Uani 1 1 d . . . . .
F52 F 0.84971(14) 0.5328(3) 0.4632(5) 0.0459(15) Uani 1 1 d . . . . .
F53 F 0.85698(18) 0.6727(4) 0.4186(5) 0.067(2) Uani 1 1 d . . . . .
F54 F 0.9123(2) 0.7381(4) 0.4784(6) 0.076(2) Uani 1 1 d . . . . .
F55 F 0.95973(17) 0.6581(4) 0.5871(6) 0.069(2) Uani 1 1 d . . . . .
F56 F 0.95328(13) 0.5208(3) 0.6331(5) 0.0499(16) Uani 1 1 d . . . . .
F62 F 0.91970(14) 0.5021(3) 0.7686(4) 0.0466(15) Uani 1 1 d . . . . .
F63 F 0.96317(16) 0.4539(4) 0.9189(5) 0.0591(18) Uani 1 1 d . . . . .
F64 F 0.98738(16) 0.3169(4) 0.9119(5) 0.067(2) Uani 1 1 d . . . . .
F65 F 0.96651(16) 0.2329(4) 0.7493(6) 0.062(2) Uani 1 1 d . . . . .
F66 F 0.92653(14) 0.2840(3) 0.5926(5) 0.0459(15) Uani 1 1 d . . . . .
F72 F 0.85853(13) 0.5533(3) 0.6654(4) 0.0422(14) Uani 1 1 d . . . . .
F73 F 0.81503(14) 0.5258(3) 0.7491(5) 0.0494(16) Uani 1 1 d . . . . .
F74 F 0.79620(14) 0.3865(4) 0.7663(5) 0.0504(16) Uani 1 1 d . . . . .
F75 F 0.82337(17) 0.2719(3) 0.6973(6) 0.0580(19) Uani 1 1 d . . . . .
F76 F 0.86767(14) 0.2974(3) 0.6163(5) 0.0458(15) Uani 1 1 d . . . . .
B3A B 0.2330(3) 0.5715(6) 0.6133(9) 0.032(3) Uani 1 1 d . . . . .
C41A C 0.2276(2) 0.4858(5) 0.5725(7) 0.029(2) Uani 1 1 d . . . . .
C42A C 0.2510(2) 0.4450(5) 0.5560(7) 0.030(2) Uani 1 1 d . . . . .
C43A C 0.2491(3) 0.3739(6) 0.5224(9) 0.040(3) Uani 1 1 d . . . . .
C44A C 0.2215(3) 0.3393(6) 0.4937(9) 0.042(3) Uani 1 1 d . . . . .
C45A C 0.1977(2) 0.3765(5) 0.5083(9) 0.040(3) Uani 1 1 d . . . . .
C46A C 0.2004(2) 0.4467(6) 0.5442(8) 0.036(2) Uani 1 1 d . . . . .
C51A C 0.2402(2) 0.6132(5) 0.5172(7) 0.028(2) Uani 1 1 d . . . . .
C52A C 0.2678(2) 0.6378(6) 0.5109(8) 0.036(2) Uani 1 1 d . . . . .
C53A C 0.2730(3) 0.6706(5) 0.4288(8) 0.036(2) Uani 1 1 d . . . . .
C54A C 0.2496(3) 0.6756(5) 0.3445(8) 0.036(3) Uani 1 1 d . . . . .
C55A C 0.2221(3) 0.6511(6) 0.3456(8) 0.037(2) Uani 1 1 d . . . . .
C56A C 0.2179(2) 0.6198(5) 0.4283(8) 0.032(2) Uani 1 1 d . . . . .
C61A C 0.2604(2) 0.5795(6) 0.7132(8) 0.032(2) Uani 1 1 d . . . . .
C62A C 0.2758(2) 0.5264(5) 0.7749(8) 0.034(2) Uani 1 1 d . . . . .
C63A C 0.2992(3) 0.5381(6) 0.8571(8) 0.041(3) Uani 1 1 d . . . . .
C64A C 0.3082(3) 0.6096(7) 0.8826(8) 0.045(3) Uani 1 1 d . . . . .
C65A C 0.2932(3) 0.6654(6) 0.8279(8) 0.039(3) Uani 1 1 d . . . . .
C66A C 0.2700(3) 0.6512(6) 0.7466(8) 0.039(3) Uani 1 1 d . . . . .
C71A C 0.2039(2) 0.6052(5) 0.6455(7) 0.030(2) Uani 1 1 d . . . . .
C72A C 0.1902(2) 0.6726(6) 0.6169(7) 0.033(2) Uani 1 1 d . . . . .
C73A C 0.1667(3) 0.6992(6) 0.6499(8) 0.038(3) Uani 1 1 d . . . . .
C74A C 0.1567(2) 0.6601(6) 0.7166(8) 0.039(3) Uani 1 1 d . . . . .
C75A C 0.1700(3) 0.5931(6) 0.7506(8) 0.038(3) Uani 1 1 d . . . . .
C76A C 0.1934(2) 0.5693(6) 0.7145(8) 0.038(2) Uani 1 1 d . . . . .
F42A F 0.27889(13) 0.4761(3) 0.5767(5) 0.0396(14) Uani 1 1 d . . . . .
F43A F 0.27355(15) 0.3379(3) 0.5134(5) 0.0488(17) Uani 1 1 d . . . . .
F44A F 0.21914(17) 0.2709(4) 0.4583(6) 0.064(2) Uani 1 1 d . . . . .
F45A F 0.17012(15) 0.3429(4) 0.4827(6) 0.061(2) Uani 1 1 d . . . . .
F46A F 0.17452(13) 0.4792(3) 0.5511(5) 0.0452(16) Uani 1 1 d . . . . .
F52A F 0.29263(14) 0.6326(3) 0.5888(4) 0.0418(15) Uani 1 1 d . . . . .
F53A F 0.30063(15) 0.6945(4) 0.4297(5) 0.0479(16) Uani 1 1 d . . . . .
F54A F 0.25457(17) 0.7063(3) 0.2632(5) 0.0530(18) Uani 1 1 d . . . . .
F55A F 0.19936(16) 0.6569(4) 0.2627(5) 0.0526(17) Uani 1 1 d . . . . .
F56A F 0.18980(13) 0.5958(3) 0.4242(4) 0.0397(14) Uani 1 1 d . . . . .
F62A F 0.26796(14) 0.4540(3) 0.7574(5) 0.0411(15) Uani 1 1 d . . . . .
F63A F 0.31314(16) 0.4814(4) 0.9135(5) 0.0551(18) Uani 1 1 d . . . . .
F64A F 0.33151(17) 0.6220(5) 0.9628(5) 0.062(2) Uani 1 1 d . . . . .
F65A F 0.30064(17) 0.7358(4) 0.8560(5) 0.0549(18) Uani 1 1 d . . . . .
F66A F 0.25622(14) 0.7097(3) 0.6953(4) 0.0400(14) Uani 1 1 d . . . . .
F72A F 0.19889(15) 0.7166(3) 0.5533(5) 0.0432(15) Uani 1 1 d . . . . .
F73A F 0.15396(15) 0.7637(3) 0.6175(5) 0.0506(17) Uani 1 1 d . . . . .
F74A F 0.13428(15) 0.6854(4) 0.7513(5) 0.0561(18) Uani 1 1 d . . . . .
F75A F 0.15993(16) 0.5521(4) 0.8135(5) 0.0530(17) Uani 1 1 d . . . . .
F76A F 0.20590(15) 0.5032(3) 0.7513(5) 0.0461(16) Uani 1 1 d . . . . .
B3B B 0.5653(3) 0.5633(6) 0.8843(8) 0.030(3) Uani 1 1 d . . . . .
C41B C 0.5953(2) 0.5960(5) 0.8567(8) 0.031(2) Uani 1 1 d . . . . .
C42B C 0.6066(2) 0.5584(5) 0.7873(8) 0.031(2) Uani 1 1 d . . . . .
C43B C 0.6298(3) 0.5820(6) 0.7533(8) 0.039(3) Uani 1 1 d . . . . .
C44B C 0.6433(2) 0.6479(6) 0.7843(8) 0.038(3) Uani 1 1 d . . . . .
C45B C 0.6328(3) 0.6873(6) 0.8496(8) 0.041(3) Uani 1 1 d . . . . .
C46B C 0.6098(2) 0.6625(5) 0.8840(8) 0.034(2) Uani 1 1 d . . . . .
C51B C 0.5565(2) 0.6085(5) 0.9745(7) 0.029(2) Uani 1 1 d . . . . .
C52B C 0.5778(2) 0.6196(5) 1.0647(8) 0.034(2) Uani 1 1 d . . . . .
C53B C 0.5722(3) 0.6564(5) 1.1441(7) 0.035(2) Uani 1 1 d . . . . .
C54B C 0.5435(3) 0.6799(5) 1.1372(7) 0.033(2) Uani 1 1 d . . . . .
C55B C 0.5218(2) 0.6689(5) 1.0529(8) 0.032(2) Uani 1 1 d . . . . .
C56B C 0.5282(2) 0.6344(5) 0.9747(7) 0.028(2) Uani 1 1 d . . . . .
C61B C 0.5699(2) 0.4771(5) 0.9252(7) 0.028(2) Uani 1 1 d . . . . .
C62B C 0.5451(2) 0.4369(5) 0.9318(7) 0.031(2) Uani 1 1 d . . . . .
C63B C 0.5460(2) 0.3646(6) 0.9621(8) 0.039(3) Uani 1 1 d . . . . .
C64B C 0.5733(3) 0.3286(6) 0.9907(9) 0.045(3) Uani 1 1 d . . . . .
C65B C 0.5986(3) 0.3687(6) 0.9931(9) 0.044(3) Uani 1 1 d . . . . .
C66B C 0.5963(2) 0.4397(5) 0.9591(8) 0.033(2) Uani 1 1 d . . . . .
C71B C 0.5395(2) 0.5741(5) 0.7790(7) 0.029(2) Uani 1 1 d . . . . .
C72B C 0.5312(2) 0.6444(5) 0.7430(7) 0.030(2) Uani 1 1 d . . . . .
C73B C 0.5096(3) 0.6611(6) 0.6581(8) 0.040(3) Uani 1 1 d . . . . .
C74B C 0.4940(2) 0.6034(6) 0.6044(7) 0.038(3) Uani 1 1 d . . . . .
C75B C 0.5017(2) 0.5335(6) 0.6325(7) 0.034(2) Uani 1 1 d . . . . .
C76B C 0.5240(2) 0.5191(5) 0.7163(7) 0.030(2) Uani 1 1 d . . . . .
F42B F 0.59429(14) 0.4934(3) 0.7517(4) 0.0406(15) Uani 1 1 d . . . . .
F43B F 0.63938(15) 0.5418(4) 0.6860(5) 0.0492(17) Uani 1 1 d . . . . .
F44B F 0.66566(14) 0.6737(4) 0.7488(5) 0.0514(17) Uani 1 1 d . . . . .
F45B F 0.64601(15) 0.7539(3) 0.8827(5) 0.0511(17) Uani 1 1 d . . . . .
F46B F 0.60048(15) 0.7082(3) 0.9461(4) 0.0409(15) Uani 1 1 d . . . . .
F52B F 0.60593(13) 0.5952(3) 1.0761(4) 0.0417(15) Uani 1 1 d . . . . .
F53B F 0.59379(16) 0.6662(3) 1.2278(4) 0.0467(16) Uani 1 1 d . . . . .
F54B F 0.53747(16) 0.7124(3) 1.2164(5) 0.0476(17) Uani 1 1 d . . . . .
F55B F 0.49342(14) 0.6914(3) 1.0469(5) 0.0444(16) Uani 1 1 d . . . . .
F56B F 0.50447(13) 0.6246(3) 0.8954(4) 0.0382(14) Uani 1 1 d . . . . .
F62B F 0.51758(13) 0.4688(3) 0.9073(4) 0.0378(14) Uani 1 1 d . . . . .
F63B F 0.52023(15) 0.3267(3) 0.9561(5) 0.0522(17) Uani 1 1 d . . . . .
F64B F 0.57439(17) 0.2590(4) 1.0201(7) 0.069(2) Uani 1 1 d . . . . .
F65B F 0.62534(16) 0.3352(4) 1.0249(6) 0.063(2) Uani 1 1 d . . . . .
F66B F 0.62287(13) 0.4722(3) 0.9611(5) 0.0420(15) Uani 1 1 d . . . . .
F72B F 0.54517(15) 0.7034(3) 0.7971(4) 0.0417(15) Uani 1 1 d . . . . .
F73B F 0.50340(16) 0.7308(3) 0.6295(5) 0.0496(16) Uani 1 1 d . . . . .
F74B F 0.47205(15) 0.6184(4) 0.5221(5) 0.0551(18) Uani 1 1 d . . . . .
F75B F 0.48669(15) 0.4774(4) 0.5764(4) 0.0478(16) Uani 1 1 d . . . . .
F76B F 0.53005(14) 0.4473(3) 0.7358(4) 0.0384(14) Uani 1 1 d . . . . .


_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 C21 2.016(13) . ?
Fe1 C25 2.024(14) . ?
Fe1 C22 2.045(14) . ?
Fe1 C34 2.047(14) . ?
Fe1 C33 2.057(13) . ?
Fe1 C23 2.065(13) . ?
Fe1 C32 2.077(12) . ?
Fe1 C35 2.078(13) . ?
Fe1 C24 2.082(14) . ?
Fe1 C31 2.123(11) . ?
Fe1 B1 2.372(13) . ?
B2 N12 1.551(15) . ?
B2 N2 1.557(14) . ?
B2 C31 1.600(17) . ?
B2 H2 1.10(10) . ?
B1 N1 1.481(15) . ?
B1 C21 1.487(17) . ?
B1 N11 1.492(15) . ?
N2 C3 1.320(13) . ?
N2 N1 1.374(11) . ?
N1 C5 1.331(15) . ?
C5 C4 1.377(17) . ?
C5 H5 0.9500 . ?
C4 C3 1.381(16) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
N11 C15 1.346(14) . ?
N11 N12 1.347(12) . ?
N12 C13 1.320(14) . ?
C15 C14 1.382(18) . ?
C15 H15 0.9500 . ?
C14 C13 1.346(19) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C31 C35 1.423(16) . ?
C31 C32 1.466(16) . ?
C32 C33 1.400(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C21 C25 1.409(19) . ?
C21 C22 1.463(17) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Fe1A C21A 2.003(11) . ?
Fe1A C22A 2.038(13) . ?
Fe1A C33A 2.046(12) . ?
Fe1A C23A 2.047(15) . ?
Fe1A C34A 2.053(13) . ?
Fe1A C32A 2.058(11) . ?
Fe1A C25A 2.060(11) . ?
Fe1A C24A 2.066(13) . ?
Fe1A C35A 2.072(13) . ?
Fe1A C31A 2.106(10) . ?
Fe1A B1A 2.391(13) . ?
B2A N12A 1.544(15) . ?
B2A N2A 1.552(15) . ?
B2A C31A 1.636(18) . ?
B2A H2A 1.20(11) . ?
B1A C21A 1.445(17) . ?
B1A N1A 1.482(15) . ?
B1A N11A 1.527(16) . ?
N2A C3A 1.318(14) . ?
N2A N1A 1.335(12) . ?
N1A C5A 1.355(14) . ?
C5A C4A 1.359(16) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.354(17) . ?
C4A H4A 0.9500 . ?
C3A H3A 0.9500 . ?
N12A C13A 1.347(14) . ?
N12A N11A 1.375(12) . ?
N11A C15A 1.363(14) . ?
C15A C14A 1.335(18) . ?
C15A H15A 0.9500 . ?
C14A C13A 1.385(17) . ?
C14A H14A 0.9500 . ?
C13A H13A 0.9500 . ?
C31A C35A 1.423(17) . ?
C31A C32A 1.456(16) . ?
C32A C33A 1.375(18) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.46(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.404(19) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C21A C25A 1.444(17) . ?
C21A C22A 1.458(17) . ?
C22A C23A 1.36(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.37(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.399(19) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
Fe1B C22B 2.009(12) . ?
Fe1B C21B 2.015(11) . ?
Fe1B C25B 2.036(12) . ?
Fe1B C35B 2.057(12) . ?
Fe1B C34B 2.061(12) . ?
Fe1B C23B 2.072(11) . ?
Fe1B C24B 2.073(12) . ?
Fe1B C32B 2.076(12) . ?
Fe1B C31B 2.085(11) . ?
Fe1B C33B 2.093(12) . ?
Fe1B B1B 2.367(13) . ?
B2B N2B 1.532(15) . ?
B2B N12B 1.547(16) . ?
B2B C31B 1.625(16) . ?
B2B H2B 1.15(8) . ?
B1B C21B 1.465(17) . ?
B1B N11B 1.470(16) . ?
B1B N1B 1.537(16) . ?
N2B C3B 1.352(15) . ?
N2B N1B 1.359(13) . ?
N1B C5B 1.329(17) . ?
C5B C4B 1.362(19) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.426(18) . ?
C4B H4B 0.9500 . ?
C3B H3B 0.9500 . ?
N12B C13B 1.306(16) . ?
N12B N11B 1.342(13) . ?
N11B C15B 1.359(15) . ?
C15B C14B 1.375(18) . ?
C15B H15B 0.9500 . ?
C14B C13B 1.354(19) . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
C31B C35B 1.419(15) . ?
C31B C32B 1.450(15) . ?
C32B C33B 1.420(16) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.433(18) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.419(17) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C21B C22B 1.456(17) . ?
C21B C25B 1.457(15) . ?
C22B C23B 1.401(19) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.402(17) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.391(18) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
B3 C41 1.636(16) . ?
B3 C71 1.645(15) . ?
B3 C61 1.648(16) . ?
B3 C51 1.654(14) . ?
C41 C42 1.377(15) . ?
C41 C46 1.398(14) . ?
C42 F42 1.365(12) . ?
C42 C43 1.373(15) . ?
C43 F43 1.346(12) . ?
C43 C44 1.357(16) . ?
C44 F44 1.332(12) . ?
C44 C45 1.358(16) . ?
C45 F45 1.340(12) . ?
C45 C46 1.410(15) . ?
C46 F46 1.343(12) . ?
C51 C52 1.379(14) . ?
C51 C56 1.388(14) . ?
C52 C53 1.347(15) . ?
C52 F52 1.362(12) . ?
C53 F53 1.349(12) . ?
C53 C54 1.386(17) . ?
C54 F54 1.357(12) . ?
C54 C55 1.373(17) . ?
C55 F55 1.330(14) . ?
C55 C56 1.392(15) . ?
C56 F56 1.363(12) . ?
C61 C62 1.384(15) . ?
C61 C66 1.389(14) . ?
C62 F62 1.345(11) . ?
C62 C63 1.374(15) . ?
C63 F63 1.349(13) . ?
C63 C64 1.391(17) . ?
C64 C65 1.331(17) . ?
C64 F64 1.349(13) . ?
C65 F65 1.352(12) . ?
C65 C66 1.380(15) . ?
C66 F66 1.355(12) . ?
C71 C72 1.389(14) . ?
C71 C76 1.396(14) . ?
C72 F72 1.343(11) . ?
C72 C73 1.400(14) . ?
C73 F73 1.352(11) . ?
C73 C74 1.369(15) . ?
C74 F74 1.351(11) . ?
C74 C75 1.381(15) . ?
C75 F75 1.340(11) . ?
C75 C76 1.353(14) . ?
C76 F76 1.370(11) . ?
B3A C61A 1.626(16) . ?
B3A C71A 1.650(15) . ?
B3A C41A 1.653(15) . ?
B3A C51A 1.666(15) . ?
C41A C42A 1.383(14) . ?
C41A C46A 1.406(15) . ?
C42A F42A 1.367(11) . ?
C42A C43A 1.370(14) . ?
C43A F43A 1.343(12) . ?
C43A C44A 1.381(16) . ?
C44A F44A 1.331(12) . ?
C44A C45A 1.357(15) . ?
C45A C46A 1.364(14) . ?
C45A F45A 1.372(12) . ?
C46A F46A 1.365(12) . ?
C51A C52A 1.384(15) . ?
C51A C56A 1.394(14) . ?
C52A F52A 1.358(12) . ?
C52A C53A 1.380(15) . ?
C53A F53A 1.351(12) . ?
C53A C54A 1.375(16) . ?
C54A F54A 1.351(12) . ?
C54A C55A 1.353(16) . ?
C55A F55A 1.348(13) . ?
C55A C56A 1.359(15) . ?
C56A F56A 1.359(12) . ?
C61A C62A 1.363(15) . ?
C61A C66A 1.413(15) . ?
C62A F62A 1.369(11) . ?
C62A C63A 1.371(16) . ?
C63A F63A 1.352(12) . ?
C63A C64A 1.381(16) . ?
C64A C65A 1.346(16) . ?
C64A F64A 1.352(13) . ?
C65A F65A 1.354(12) . ?
C65A C66A 1.366(15) . ?
C66A F66A 1.345(12) . ?
C71A C76A 1.370(14) . ?
C71A C72A 1.386(14) . ?
C72A F72A 1.343(12) . ?
C72A C73A 1.382(15) . ?
C73A F73A 1.335(12) . ?
C73A C74A 1.359(16) . ?
C74A F74A 1.345(12) . ?
C74A C75A 1.388(16) . ?
C75A F75A 1.337(12) . ?
C75A C76A 1.384(15) . ?
C76A F76A 1.372(12) . ?
B3B C71B 1.646(15) . ?
B3B C41B 1.653(15) . ?
B3B C51B 1.656(14) . ?
B3B C61B 1.661(15) . ?
C41B C46B 1.383(14) . ?
C41B C42B 1.406(14) . ?
C42B F42B 1.347(11) . ?
C42B C43B 1.362(15) . ?
C43B F43B 1.364(12) . ?
C43B C44B 1.366(15) . ?
C44B F44B 1.351(12) . ?
C44B C45B 1.358(16) . ?
C45B C46B 1.364(16) . ?
C45B F45B 1.376(12) . ?
C46B F46B 1.360(11) . ?
C51B C52B 1.394(14) . ?
C51B C56B 1.395(14) . ?
C52B F52B 1.345(12) . ?
C52B C53B 1.389(15) . ?
C53B F53B 1.334(12) . ?
C53B C54B 1.377(15) . ?
C54B C55B 1.343(15) . ?
C54B F54B 1.358(11) . ?
C55B F55B 1.359(12) . ?
C55B C56B 1.370(14) . ?
C56B F56B 1.350(11) . ?
C61B C66B 1.367(14) . ?
C61B C62B 1.385(14) . ?
C62B F62B 1.356(11) . ?
C62B C63B 1.377(14) . ?
C63B F63B 1.362(12) . ?
C63B C64B 1.379(16) . ?
C64B F64B 1.326(12) . ?
C64B C65B 1.372(16) . ?
C65B F65B 1.343(13) . ?
C65B C66B 1.369(15) . ?
C66B F66B 1.360(12) . ?
C71B C72B 1.388(14) . ?
C71B C76B 1.396(13) . ?
C72B F72B 1.369(11) . ?
C72B C73B 1.370(15) . ?
C73B F73B 1.335(12) . ?
C73B C74B 1.375(16) . ?
C74B F74B 1.346(12) . ?
C74B C75B 1.348(15) . ?
C75B F75B 1.357(11) . ?
C75B C76B 1.366(14) . ?
C76B F76B 1.345(11) . ?

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
C21 Fe1 C25 40.8(5) . . ?
C21 Fe1 C22 42.2(5) . . ?
C25 Fe1 C22 68.1(5) . . ?
C21 Fe1 C34 160.6(5) . . ?
C25 Fe1 C34 122.2(6) . . ?
C22 Fe1 C34 152.8(5) . . ?
C21 Fe1 C33 158.9(5) . . ?
C25 Fe1 C33 155.6(5) . . ?
C22 Fe1 C33 119.5(6) . . ?
C34 Fe1 C33 40.5(5) . . ?
C21 Fe1 C23 69.4(6) . . ?
C25 Fe1 C23 67.4(6) . . ?
C22 Fe1 C23 39.9(6) . . ?
C34 Fe1 C23 116.8(6) . . ?
C33 Fe1 C23 102.8(6) . . ?
C21 Fe1 C32 127.2(5) . . ?
C25 Fe1 C32 164.2(5) . . ?
C22 Fe1 C32 110.1(5) . . ?
C34 Fe1 C32 67.0(5) . . ?
C33 Fe1 C32 39.6(5) . . ?
C23 Fe1 C32 122.0(5) . . ?
C21 Fe1 C35 128.3(5) . . ?
C25 Fe1 C35 111.3(5) . . ?
C22 Fe1 C35 166.4(5) . . ?
C34 Fe1 C35 39.6(5) . . ?
C33 Fe1 C35 67.0(5) . . ?
C23 Fe1 C35 153.4(6) . . ?
C32 Fe1 C35 66.5(5) . . ?
C21 Fe1 C24 69.1(7) . . ?
C25 Fe1 C24 40.0(6) . . ?
C22 Fe1 C24 67.8(7) . . ?
C34 Fe1 C24 103.0(7) . . ?
C33 Fe1 C24 118.2(6) . . ?
C23 Fe1 C24 40.3(6) . . ?
C32 Fe1 C24 155.2(5) . . ?
C35 Fe1 C24 121.1(6) . . ?
C21 Fe1 C31 113.0(4) . . ?
C25 Fe1 C31 127.3(5) . . ?
C22 Fe1 C31 129.2(5) . . ?
C34 Fe1 C31 67.6(5) . . ?
C33 Fe1 C31 68.1(5) . . ?
C23 Fe1 C31 161.3(5) . . ?
C32 Fe1 C31 40.8(4) . . ?
C35 Fe1 C31 39.6(4) . . ?
C24 Fe1 C31 158.4(6) . . ?
C21 Fe1 B1 38.6(4) . . ?
C25 Fe1 B1 68.1(5) . . ?
C22 Fe1 B1 69.1(5) . . ?
C34 Fe1 B1 137.2(5) . . ?
C33 Fe1 B1 135.9(5) . . ?
C23 Fe1 B1 105.5(6) . . ?
C32 Fe1 B1 96.4(4) . . ?
C35 Fe1 B1 97.8(4) . . ?
C24 Fe1 B1 105.2(6) . . ?
C31 Fe1 B1 74.5(4) . . ?
N12 B2 N2 104.0(8) . . ?
N12 B2 C31 106.0(9) . . ?
N2 B2 C31 107.1(9) . . ?
N12 B2 H2 120(5) . . ?
N2 B2 H2 108(5) . . ?
C31 B2 H2 111(5) . . ?
N1 B1 C21 123.3(11) . . ?
N1 B1 N11 111.5(9) . . ?
C21 B1 N11 125.0(11) . . ?
N1 B1 Fe1 110.5(8) . . ?
C21 B1 Fe1 57.7(7) . . ?
N11 B1 Fe1 108.5(7) . . ?
C3 N2 N1 106.1(9) . . ?
C3 N2 B2 138.6(9) . . ?
N1 N2 B2 115.1(8) . . ?
C5 N1 N2 109.2(9) . . ?
C5 N1 B1 135.6(9) . . ?
N2 N1 B1 115.2(9) . . ?
N1 C5 C4 109.0(11) . . ?
N1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
C5 C4 C3 104.3(10) . . ?
C5 C4 H4 127.9 . . ?
C3 C4 H4 127.9 . . ?
N2 C3 C4 111.4(10) . . ?
N2 C3 H3 124.3 . . ?
C4 C3 H3 124.3 . . ?
C15 N11 N12 108.1(9) . . ?
C15 N11 B1 136.2(10) . . ?
N12 N11 B1 115.5(8) . . ?
C13 N12 N11 107.5(10) . . ?
C13 N12 B2 135.7(10) . . ?
N11 N12 B2 115.7(8) . . ?
N11 C15 C14 108.4(11) . . ?
N11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
C13 C14 C15 104.9(12) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 H14 127.6 . . ?
N12 C13 C14 111.1(13) . . ?
N12 C13 H13 124.4 . . ?
C14 C13 H13 124.4 . . ?
C35 C31 C32 104.1(10) . . ?
C35 C31 B2 129.3(10) . . ?
C32 C31 B2 126.6(10) . . ?
C35 C31 Fe1 68.5(7) . . ?
C32 C31 Fe1 67.9(7) . . ?
B2 C31 Fe1 127.7(7) . . ?
C33 C32 C31 109.6(11) . . ?
C33 C32 Fe1 69.5(8) . . ?
C31 C32 Fe1 71.3(6) . . ?
C33 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
Fe1 C32 H32 125.7 . . ?
C32 C33 C34 107.5(11) . . ?
C32 C33 Fe1 71.0(7) . . ?
C34 C33 Fe1 69.4(8) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
Fe1 C33 H33 125.0 . . ?
C35 C34 C33 108.1(10) . . ?
C35 C34 Fe1 71.4(7) . . ?
C33 C34 Fe1 70.1(8) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe1 C34 H34 124.1 . . ?
C34 C35 C31 110.6(11) . . ?
C34 C35 Fe1 69.0(8) . . ?
C31 C35 Fe1 71.9(7) . . ?
C34 C35 H35 124.7 . . ?
C31 C35 H35 124.7 . . ?
Fe1 C35 H35 126.0 . . ?
C25 C21 C22 105.0(12) . . ?
C25 C21 B1 117.7(11) . . ?
C22 C21 B1 117.4(11) . . ?
C25 C21 Fe1 69.9(9) . . ?
C22 C21 Fe1 70.0(8) . . ?
B1 C21 Fe1 83.8(7) . . ?
C23 C22 C21 108.4(12) . . ?
C23 C22 Fe1 70.8(9) . . ?
C21 C22 Fe1 67.8(7) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe1 C22 H22 127.1 . . ?
C22 C23 C24 108.9(13) . . ?
C22 C23 Fe1 69.3(7) . . ?
C24 C23 Fe1 70.5(8) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
Fe1 C23 H23 126.2 . . ?
C25 C24 C23 106.4(15) . . ?
C25 C24 Fe1 67.8(8) . . ?
C23 C24 Fe1 69.2(8) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
Fe1 C24 H24 127.7 . . ?
C24 C25 C21 111.4(12) . . ?
C24 C25 Fe1 72.2(9) . . ?
C21 C25 Fe1 69.3(7) . . ?
C24 C25 H25 124.3 . . ?
C21 C25 H25 124.3 . . ?
Fe1 C25 H25 125.8 . . ?
C21A Fe1A C22A 42.3(5) . . ?
C21A Fe1A C33A 159.7(5) . . ?
C22A Fe1A C33A 120.5(6) . . ?
C21A Fe1A C23A 68.4(5) . . ?
C22A Fe1A C23A 39.0(6) . . ?
C33A Fe1A C23A 104.6(6) . . ?
C21A Fe1A C34A 158.5(5) . . ?
C22A Fe1A C34A 154.2(6) . . ?
C33A Fe1A C34A 41.7(6) . . ?
C23A Fe1A C34A 118.6(6) . . ?
C21A Fe1A C32A 127.7(5) . . ?
C22A Fe1A C32A 110.9(5) . . ?
C33A Fe1A C32A 39.2(5) . . ?
C23A Fe1A C32A 123.1(6) . . ?
C34A Fe1A C32A 67.7(5) . . ?
C21A Fe1A C25A 41.6(5) . . ?
C22A Fe1A C25A 68.6(5) . . ?
C33A Fe1A C25A 154.7(5) . . ?
C23A Fe1A C25A 66.6(6) . . ?
C34A Fe1A C25A 119.7(5) . . ?
C32A Fe1A C25A 165.0(4) . . ?
C21A Fe1A C24A 68.5(5) . . ?
C22A Fe1A C24A 66.5(7) . . ?
C33A Fe1A C24A 118.8(5) . . ?
C23A Fe1A C24A 39.0(6) . . ?
C34A Fe1A C24A 103.4(6) . . ?
C32A Fe1A C24A 155.0(6) . . ?
C25A Fe1A C24A 39.6(5) . . ?
C21A Fe1A C35A 126.5(5) . . ?
C22A Fe1A C35A 165.4(5) . . ?
C33A Fe1A C35A 67.9(5) . . ?
C23A Fe1A C35A 154.7(7) . . ?
C34A Fe1A C35A 39.8(5) . . ?
C32A Fe1A C35A 67.2(5) . . ?
C25A Fe1A C35A 109.3(6) . . ?
C24A Fe1A C35A 121.7(7) . . ?
C21A Fe1A C31A 112.5(4) . . ?
C22A Fe1A C31A 129.2(5) . . ?
C33A Fe1A C31A 68.0(5) . . ?
C23A Fe1A C31A 161.7(6) . . ?
C34A Fe1A C31A 67.8(5) . . ?
C32A Fe1A C31A 40.9(4) . . ?
C25A Fe1A C31A 127.1(5) . . ?
C24A Fe1A C31A 159.3(6) . . ?
C35A Fe1A C31A 39.8(5) . . ?
C21A Fe1A B1A 37.1(4) . . ?
C22A Fe1A B1A 68.0(5) . . ?
C33A Fe1A B1A 136.9(5) . . ?
C23A Fe1A B1A 103.1(6) . . ?
C34A Fe1A B1A 137.4(6) . . ?
C32A Fe1A B1A 97.8(5) . . ?
C25A Fe1A B1A 67.8(4) . . ?
C24A Fe1A B1A 103.5(5) . . ?
C35A Fe1A B1A 97.7(5) . . ?
C31A Fe1A B1A 75.5(5) . . ?
N12A B2A N2A 105.3(9) . . ?
N12A B2A C31A 106.9(9) . . ?
N2A B2A C31A 105.5(9) . . ?
N12A B2A H2A 109(5) . . ?
N2A B2A H2A 109(5) . . ?
C31A B2A H2A 121(5) . . ?
C21A B1A N1A 126.9(11) . . ?
C21A B1A N11A 124.1(11) . . ?
N1A B1A N11A 108.8(10) . . ?
C21A B1A Fe1A 56.7(6) . . ?
N1A B1A Fe1A 109.8(8) . . ?
N11A B1A Fe1A 111.0(7) . . ?
C3A N2A N1A 108.8(9) . . ?
C3A N2A B2A 135.5(10) . . ?
N1A N2A B2A 115.2(9) . . ?
N2A N1A C5A 106.8(8) . . ?
N2A N1A B1A 117.3(9) . . ?
C5A N1A B1A 134.5(10) . . ?
N1A C5A C4A 109.2(10) . . ?
N1A C5A H5A 125.4 . . ?
C4A C5A H5A 125.4 . . ?
C3A C4A C5A 105.0(10) . . ?
C3A C4A H4A 127.5 . . ?
C5A C4A H4A 127.5 . . ?
N2A C3A C4A 110.1(10) . . ?
N2A C3A H3A 125.0 . . ?
C4A C3A H3A 125.0 . . ?
C13A N12A N11A 106.6(9) . . ?
C13A N12A B2A 136.1(10) . . ?
N11A N12A B2A 117.0(9) . . ?
C15A N11A N12A 108.1(9) . . ?
C15A N11A B1A 138.5(10) . . ?
N12A N11A B1A 113.2(8) . . ?
C14A C15A N11A 109.1(10) . . ?
C14A C15A H15A 125.5 . . ?
N11A C15A H15A 125.5 . . ?
C15A C14A C13A 106.9(11) . . ?
C15A C14A H14A 126.6 . . ?
C13A C14A H14A 126.6 . . ?
N12A C13A C14A 109.2(11) . . ?
N12A C13A H13A 125.4 . . ?
C14A C13A H13A 125.4 . . ?
C35A C31A C32A 105.1(11) . . ?
C35A C31A B2A 128.6(10) . . ?
C32A C31A B2A 126.3(10) . . ?
C35A C31A Fe1A 68.8(7) . . ?
C32A C31A Fe1A 67.8(6) . . ?
B2A C31A Fe1A 126.7(8) . . ?
C33A C32A C31A 110.1(12) . . ?
C33A C32A Fe1A 69.9(7) . . ?
C31A C32A Fe1A 71.3(6) . . ?
C33A C32A H32A 124.9 . . ?
C31A C32A H32A 124.9 . . ?
Fe1A C32A H32A 125.4 . . ?
C32A C33A C34A 107.7(12) . . ?
C32A C33A Fe1A 70.9(7) . . ?
C34A C33A Fe1A 69.4(7) . . ?
C32A C33A H33A 126.1 . . ?
C34A C33A H33A 126.1 . . ?
Fe1A C33A H33A 125.1 . . ?
C35A C34A C33A 106.9(12) . . ?
C35A C34A Fe1A 70.8(7) . . ?
C33A C34A Fe1A 68.9(7) . . ?
C35A C34A H34A 126.6 . . ?
C33A C34A H34A 126.6 . . ?
Fe1A C34A H34A 125.3 . . ?
C34A C35A C31A 110.2(12) . . ?
C34A C35A Fe1A 69.4(8) . . ?
C31A C35A Fe1A 71.4(7) . . ?
C34A C35A H35A 124.9 . . ?
C31A C35A H35A 124.9 . . ?
Fe1A C35A H35A 126.0 . . ?
C25A C21A B1A 119.7(11) . . ?
C25A C21A C22A 105.4(11) . . ?
B1A C21A C22A 118.4(11) . . ?
C25A C21A Fe1A 71.3(6) . . ?
B1A C21A Fe1A 86.2(7) . . ?
C22A C21A Fe1A 70.2(7) . . ?
C23A C22A C21A 107.5(13) . . ?
C23A C22A Fe1A 70.9(9) . . ?
C21A C22A Fe1A 67.6(7) . . ?
C23A C22A H22A 126.2 . . ?
C21A C22A H22A 126.2 . . ?
Fe1A C22A H22A 126.9 . . ?
C22A C23A C24A 110.8(13) . . ?
C22A C23A Fe1A 70.2(8) . . ?
C24A C23A Fe1A 71.3(9) . . ?
C22A C23A H23A 124.6 . . ?
C24A C23A H23A 124.6 . . ?
Fe1A C23A H23A 125.5 . . ?
C23A C24A C25A 108.9(14) . . ?
C23A C24A Fe1A 69.8(8) . . ?
C25A C24A Fe1A 69.9(7) . . ?
C23A C24A H24A 125.6 . . ?
C25A C24A H24A 125.6 . . ?
Fe1A C24A H24A 126.3 . . ?
C24A C25A C21A 107.3(13) . . ?
C24A C25A Fe1A 70.4(7) . . ?
C21A C25A Fe1A 67.1(6) . . ?
C24A C25A H25A 126.3 . . ?
C21A C25A H25A 126.3 . . ?
Fe1A C25A H25A 127.7 . . ?
C22B Fe1B C21B 42.4(5) . . ?
C22B Fe1B C25B 69.1(5) . . ?
C21B Fe1B C25B 42.2(4) . . ?
C22B Fe1B C35B 164.9(5) . . ?
C21B Fe1B C35B 126.8(5) . . ?
C25B Fe1B C35B 110.3(5) . . ?
C22B Fe1B C34B 153.9(6) . . ?
C21B Fe1B C34B 158.8(5) . . ?
C25B Fe1B C34B 119.4(5) . . ?
C35B Fe1B C34B 40.3(5) . . ?
C22B Fe1B C23B 40.1(5) . . ?
C21B Fe1B C23B 69.9(5) . . ?
C25B Fe1B C23B 67.7(5) . . ?
C35B Fe1B C23B 154.6(5) . . ?
C34B Fe1B C23B 116.9(6) . . ?
C22B Fe1B C24B 67.1(5) . . ?
C21B Fe1B C24B 69.0(5) . . ?
C25B Fe1B C24B 39.5(5) . . ?
C35B Fe1B C24B 122.7(5) . . ?
C34B Fe1B C24B 102.8(5) . . ?
C23B Fe1B C24B 39.5(5) . . ?
C22B Fe1B C32B 109.5(5) . . ?
C21B Fe1B C32B 128.0(4) . . ?
C25B Fe1B C32B 166.9(4) . . ?
C35B Fe1B C32B 67.5(5) . . ?
C34B Fe1B C32B 67.9(5) . . ?
C23B Fe1B C32B 120.2(5) . . ?
C24B Fe1B C32B 152.9(5) . . ?
C22B Fe1B C31B 128.0(5) . . ?
C21B Fe1B C31B 113.1(4) . . ?
C25B Fe1B C31B 129.2(4) . . ?
C35B Fe1B C31B 40.1(4) . . ?
C34B Fe1B C31B 68.2(5) . . ?
C23B Fe1B C31B 159.2(5) . . ?
C24B Fe1B C31B 161.1(4) . . ?
C32B Fe1B C31B 40.8(4) . . ?
C22B Fe1B C33B 120.7(5) . . ?
C21B Fe1B C33B 160.8(5) . . ?
C25B Fe1B C33B 152.5(5) . . ?
C35B Fe1B C33B 67.2(5) . . ?
C34B Fe1B C33B 40.4(5) . . ?
C23B Fe1B C33B 102.4(6) . . ?
C24B Fe1B C33B 116.8(5) . . ?
C32B Fe1B C33B 39.8(4) . . ?
C31B Fe1B C33B 67.8(4) . . ?
C22B Fe1B B1B 68.4(5) . . ?
C21B Fe1B B1B 38.0(4) . . ?
C25B Fe1B B1B 69.4(5) . . ?
C35B Fe1B B1B 97.0(5) . . ?
C34B Fe1B B1B 137.2(5) . . ?
C23B Fe1B B1B 105.2(5) . . ?
C24B Fe1B B1B 105.0(5) . . ?
C32B Fe1B B1B 97.8(4) . . ?
C31B Fe1B B1B 75.1(4) . . ?
C33B Fe1B B1B 137.5(5) . . ?
N2B B2B N12B 104.0(9) . . ?
N2B B2B C31B 105.9(9) . . ?
N12B B2B C31B 106.9(9) . . ?
N2B B2B H2B 111(4) . . ?
N12B B2B H2B 114(4) . . ?
C31B B2B H2B 115(4) . . ?
C21B B1B N11B 125.1(11) . . ?
C21B B1B N1B 124.4(11) . . ?
N11B B1B N1B 110.2(10) . . ?
C21B B1B Fe1B 57.9(6) . . ?
N11B B1B Fe1B 110.9(8) . . ?
N1B B1B Fe1B 109.1(7) . . ?
C3B N2B N1B 106.6(9) . . ?
C3B N2B B2B 135.7(10) . . ?
N1B N2B B2B 116.8(9) . . ?
C5B N1B N2B 110.5(10) . . ?
C5B N1B B1B 136.1(11) . . ?
N2B N1B B1B 113.4(9) . . ?
N1B C5B C4B 109.2(12) . . ?
N1B C5B H5B 125.4 . . ?
C4B C5B H5B 125.4 . . ?
C5B C4B C3B 105.1(12) . . ?
C5B C4B H4B 127.5 . . ?
C3B C4B H4B 127.5 . . ?
N2B C3B C4B 108.4(12) . . ?
N2B C3B H3B 125.8 . . ?
C4B C3B H3B 125.8 . . ?
C13B N12B N11B 107.5(9) . . ?
C13B N12B B2B 135.8(10) . . ?
N11B N12B B2B 116.4(9) . . ?
N12B N11B C15B 109.0(10) . . ?
N12B N11B B1B 115.5(9) . . ?
C15B N11B B1B 135.2(10) . . ?
N11B C15B C14B 106.7(12) . . ?
N11B C15B H15B 126.7 . . ?
C14B C15B H15B 126.7 . . ?
C13B C14B C15B 105.8(12) . . ?
C13B C14B H14B 127.1 . . ?
C15B C14B H14B 127.1 . . ?
N12B C13B C14B 111.0(12) . . ?
N12B C13B H13B 124.5 . . ?
C14B C13B H13B 124.5 . . ?
C35B C31B C32B 106.2(10) . . ?
C35B C31B B2B 128.1(10) . . ?
C32B C31B B2B 125.6(10) . . ?
C35B C31B Fe1B 68.9(6) . . ?
C32B C31B Fe1B 69.3(6) . . ?
B2B C31B Fe1B 127.6(7) . . ?
C33B C32B C31B 108.4(10) . . ?
C33B C32B Fe1B 70.7(7) . . ?
C31B C32B Fe1B 69.9(6) . . ?
C33B C32B H32B 125.8 . . ?
C31B C32B H32B 125.8 . . ?
Fe1B C32B H32B 125.2 . . ?
C32B C33B C34B 108.0(10) . . ?
C32B C33B Fe1B 69.4(7) . . ?
C34B C33B Fe1B 68.6(7) . . ?
C32B C33B H33B 126.0 . . ?
C34B C33B H33B 126.0 . . ?
Fe1B C33B H33B 127.5 . . ?
C35B C34B C33B 107.3(10) . . ?
C35B C34B Fe1B 69.7(7) . . ?
C33B C34B Fe1B 71.0(7) . . ?
C35B C34B H34B 126.4 . . ?
C33B C34B H34B 126.4 . . ?
Fe1B C34B H34B 124.5 . . ?
C34B C35B C31B 109.9(10) . . ?
C34B C35B Fe1B 70.0(7) . . ?
C31B C35B Fe1B 71.0(6) . . ?
C34B C35B H35B 125.0 . . ?
C31B C35B H35B 125.0 . . ?
Fe1B C35B H35B 125.5 . . ?
C22B C21B C25B 103.8(11) . . ?
C22B C21B B1B 116.0(10) . . ?
C25B C21B B1B 119.3(10) . . ?
C22B C21B Fe1B 68.5(7) . . ?
C25B C21B Fe1B 69.7(7) . . ?
B1B C21B Fe1B 84.1(6) . . ?
C23B C22B C21B 110.1(10) . . ?
C23B C22B Fe1B 72.4(7) . . ?
C21B C22B Fe1B 69.0(6) . . ?
C23B C22B H22B 124.9 . . ?
C21B C22B H22B 124.9 . . ?
Fe1B C22B H22B 125.2 . . ?
C22B C23B C24B 107.2(12) . . ?
C22B C23B Fe1B 67.5(6) . . ?
C24B C23B Fe1B 70.3(7) . . ?
C22B C23B H23B 126.4 . . ?
C24B C23B H23B 126.4 . . ?
Fe1B C23B H23B 127.4 . . ?
C25B C24B C23B 110.0(12) . . ?
C25B C24B Fe1B 68.8(7) . . ?
C23B C24B Fe1B 70.2(7) . . ?
C25B C24B H24B 125.0 . . ?
C23B C24B H24B 125.0 . . ?
Fe1B C24B H24B 127.7 . . ?
C24B C25B C21B 108.9(11) . . ?
C24B C25B Fe1B 71.7(8) . . ?
C21B C25B Fe1B 68.2(6) . . ?
C24B C25B H25B 125.6 . . ?
C21B C25B H25B 125.6 . . ?
Fe1B C25B H25B 126.2 . . ?
C41 B3 C71 111.5(9) . . ?
C41 B3 C61 114.3(8) . . ?
C71 B3 C61 101.0(8) . . ?
C41 B3 C51 103.9(8) . . ?
C71 B3 C51 113.3(8) . . ?
C61 B3 C51 113.3(9) . . ?
C42 C41 C46 112.0(9) . . ?
C42 C41 B3 127.7(9) . . ?
C46 C41 B3 120.1(9) . . ?
F42 C42 C43 114.1(10) . . ?
F42 C42 C41 120.5(9) . . ?
C43 C42 C41 125.4(10) . . ?
F43 C43 C44 120.1(10) . . ?
F43 C43 C42 119.6(10) . . ?
C44 C43 C42 120.3(11) . . ?
F44 C44 C43 122.1(11) . . ?
F44 C44 C45 118.9(11) . . ?
C43 C44 C45 118.9(10) . . ?
F45 C45 C44 120.5(9) . . ?
F45 C45 C46 120.4(11) . . ?
C44 C45 C46 119.1(10) . . ?
F46 C46 C41 119.6(9) . . ?
F46 C46 C45 116.2(9) . . ?
C41 C46 C45 124.2(10) . . ?
C52 C51 C56 112.8(9) . . ?
C52 C51 B3 120.9(9) . . ?
C56 C51 B3 126.2(9) . . ?
C53 C52 F52 116.3(9) . . ?
C53 C52 C51 125.3(10) . . ?
F52 C52 C51 118.4(9) . . ?
C52 C53 F53 121.7(11) . . ?
C52 C53 C54 119.5(10) . . ?
F53 C53 C54 118.8(10) . . ?
F54 C54 C55 119.2(11) . . ?
F54 C54 C53 121.3(11) . . ?
C55 C54 C53 119.5(10) . . ?
F55 C55 C54 121.3(10) . . ?
F55 C55 C56 120.9(11) . . ?
C54 C55 C56 117.7(12) . . ?
F56 C56 C51 121.8(9) . . ?
F56 C56 C55 113.2(10) . . ?
C51 C56 C55 125.0(10) . . ?
C62 C61 C66 112.8(9) . . ?
C62 C61 B3 118.4(9) . . ?
C66 C61 B3 128.5(10) . . ?
F62 C62 C63 115.1(10) . . ?
F62 C62 C61 120.0(9) . . ?
C63 C62 C61 125.0(10) . . ?
F63 C63 C62 121.1(10) . . ?
F63 C63 C64 120.3(10) . . ?
C62 C63 C64 118.6(11) . . ?
C65 C64 F64 121.3(11) . . ?
C65 C64 C63 118.9(11) . . ?
F64 C64 C63 119.7(12) . . ?
C64 C65 F65 119.8(11) . . ?
C64 C65 C66 121.0(10) . . ?
F65 C65 C66 119.3(11) . . ?
F66 C66 C65 116.0(9) . . ?
F66 C66 C61 120.4(9) . . ?
C65 C66 C61 123.7(10) . . ?
C72 C71 C76 111.5(9) . . ?
C72 C71 B3 129.0(9) . . ?
C76 C71 B3 119.3(9) . . ?
F72 C72 C71 121.1(9) . . ?
F72 C72 C73 115.3(8) . . ?
C71 C72 C73 123.6(9) . . ?
F73 C73 C74 119.8(9) . . ?
F73 C73 C72 119.8(9) . . ?
C74 C73 C72 120.4(9) . . ?
F74 C74 C73 119.6(9) . . ?
F74 C74 C75 121.9(9) . . ?
C73 C74 C75 118.5(9) . . ?
F75 C75 C76 122.6(9) . . ?
F75 C75 C74 118.9(9) . . ?
C76 C75 C74 118.4(9) . . ?
C75 C76 F76 114.6(9) . . ?
C75 C76 C71 127.5(10) . . ?
F76 C76 C71 117.9(9) . . ?
C61A B3A C71A 103.3(8) . . ?
C61A B3A C41A 113.2(8) . . ?
C71A B3A C41A 112.9(9) . . ?
C61A B3A C51A 112.5(9) . . ?
C71A B3A C51A 114.5(8) . . ?
C41A B3A C51A 100.8(8) . . ?
C42A C41A C46A 111.3(9) . . ?
C42A C41A B3A 120.9(9) . . ?
C46A C41A B3A 127.7(9) . . ?
F42A C42A C43A 115.4(9) . . ?
F42A C42A C41A 118.8(8) . . ?
C43A C42A C41A 125.8(9) . . ?
F43A C43A C42A 121.1(10) . . ?
F43A C43A C44A 119.2(9) . . ?
C42A C43A C44A 119.7(10) . . ?
F44A C44A C45A 122.2(10) . . ?
F44A C44A C43A 120.6(10) . . ?
C45A C44A C43A 117.1(10) . . ?
C44A C45A C46A 121.6(10) . . ?
C44A C45A F45A 118.5(9) . . ?
C46A C45A F45A 119.8(10) . . ?
C45A C46A F46A 115.8(9) . . ?
C45A C46A C41A 124.2(10) . . ?
F46A C46A C41A 119.9(9) . . ?
C52A C51A C56A 112.6(9) . . ?
C52A C51A B3A 126.5(9) . . ?
C56A C51A B3A 120.6(9) . . ?
F52A C52A C53A 114.1(10) . . ?
F52A C52A C51A 121.3(9) . . ?
C53A C52A C51A 124.6(10) . . ?
F53A C53A C54A 120.5(9) . . ?
F53A C53A C52A 120.8(10) . . ?
C54A C53A C52A 118.7(10) . . ?
F54A C54A C55A 121.7(10) . . ?
F54A C54A C53A 119.1(10) . . ?
C55A C54A C53A 119.3(10) . . ?
F55A C55A C54A 118.6(10) . . ?
F55A C55A C56A 121.1(10) . . ?
C54A C55A C56A 120.2(10) . . ?
F56A C56A C55A 117.2(10) . . ?
F56A C56A C51A 118.4(9) . . ?
C55A C56A C51A 124.4(10) . . ?
C62A C61A C66A 112.0(10) . . ?
C62A C61A B3A 129.7(9) . . ?
C66A C61A B3A 118.2(9) . . ?
C61A C62A F62A 119.8(10) . . ?
C61A C62A C63A 125.9(10) . . ?
F62A C62A C63A 114.2(9) . . ?
F63A C63A C62A 121.4(10) . . ?
F63A C63A C64A 120.1(10) . . ?
C62A C63A C64A 118.6(10) . . ?
C65A C64A F64A 121.5(11) . . ?
C65A C64A C63A 119.1(10) . . ?
F64A C64A C63A 119.3(11) . . ?
C64A C65A F65A 119.5(10) . . ?
C64A C65A C66A 120.2(10) . . ?
F65A C65A C66A 120.2(10) . . ?
F66A C66A C65A 116.8(10) . . ?
F66A C66A C61A 119.1(9) . . ?
C65A C66A C61A 124.0(10) . . ?
C76A C71A C72A 113.7(10) . . ?
C76A C71A B3A 119.7(9) . . ?
C72A C71A B3A 126.2(9) . . ?
F72A C72A C73A 115.1(9) . . ?
F72A C72A C71A 121.5(9) . . ?
C73A C72A C71A 123.4(10) . . ?
F73A C73A C74A 119.4(10) . . ?
F73A C73A C72A 120.5(10) . . ?
C74A C73A C72A 120.0(10) . . ?
F74A C74A C73A 121.2(10) . . ?
F74A C74A C75A 119.2(11) . . ?
C73A C74A C75A 119.6(9) . . ?
F75A C75A C76A 121.4(10) . . ?
F75A C75A C74A 120.9(10) . . ?
C76A C75A C74A 117.7(10) . . ?
C71A C76A F76A 119.3(9) . . ?
C71A C76A C75A 125.5(10) . . ?
F76A C76A C75A 115.2(9) . . ?
C71B B3B C41B 101.2(8) . . ?
C71B B3B C51B 111.4(8) . . ?
C41B B3B C51B 113.7(8) . . ?
C71B B3B C61B 114.7(8) . . ?
C41B B3B C61B 112.7(8) . . ?
C51B B3B C61B 103.5(8) . . ?
C46B C41B C42B 111.9(9) . . ?
C46B C41B B3B 128.5(9) . . ?
C42B C41B B3B 119.1(8) . . ?
F42B C42B C43B 116.0(9) . . ?
F42B C42B C41B 119.1(9) . . ?
C43B C42B C41B 125.0(9) . . ?
C42B C43B F43B 121.1(10) . . ?
C42B C43B C44B 120.0(10) . . ?
F43B C43B C44B 118.9(10) . . ?
F44B C44B C45B 121.5(10) . . ?
F44B C44B C43B 121.0(10) . . ?
C45B C44B C43B 117.4(10) . . ?
C44B C45B C46B 121.9(10) . . ?
C44B C45B F45B 119.0(10) . . ?
C46B C45B F45B 119.1(10) . . ?
F46B C46B C45B 116.5(9) . . ?
F46B C46B C41B 119.7(9) . . ?
C45B C46B C41B 123.8(10) . . ?
C52B C51B C56B 112.2(9) . . ?
C52B C51B B3B 120.9(9) . . ?
C56B C51B B3B 126.7(9) . . ?
F52B C52B C53B 116.8(9) . . ?
F52B C52B C51B 118.7(9) . . ?
C53B C52B C51B 124.5(10) . . ?
F53B C53B C54B 119.9(9) . . ?
F53B C53B C52B 121.3(10) . . ?
C54B C53B C52B 118.8(10) . . ?
C55B C54B F54B 121.6(10) . . ?
C55B C54B C53B 119.3(9) . . ?
F54B C54B C53B 119.1(10) . . ?
C54B C55B F55B 119.0(9) . . ?
C54B C55B C56B 120.6(10) . . ?
F55B C55B C56B 120.4(9) . . ?
F56B C56B C55B 115.0(9) . . ?
F56B C56B C51B 120.5(8) . . ?
C55B C56B C51B 124.5(9) . . ?
C66B C61B C62B 113.1(9) . . ?
C66B C61B B3B 127.3(9) . . ?
C62B C61B B3B 119.5(8) . . ?
F62B C62B C63B 115.8(9) . . ?
F62B C62B C61B 119.7(8) . . ?
C63B C62B C61B 124.5(9) . . ?
F63B C63B C62B 120.6(10) . . ?
F63B C63B C64B 119.8(9) . . ?
C62B C63B C64B 119.4(10) . . ?
F64B C64B C65B 122.5(10) . . ?
F64B C64B C63B 119.8(10) . . ?
C65B C64B C63B 117.6(10) . . ?
F65B C65B C66B 121.3(10) . . ?
F65B C65B C64B 118.2(10) . . ?
C66B C65B C64B 120.4(10) . . ?
F66B C66B C61B 120.7(9) . . ?
F66B C66B C65B 114.7(9) . . ?
C61B C66B C65B 124.6(10) . . ?
C72B C71B C76B 112.6(9) . . ?
C72B C71B B3B 119.9(8) . . ?
C76B C71B B3B 127.5(9) . . ?
F72B C72B C73B 115.9(9) . . ?
F72B C72B C71B 118.3(9) . . ?
C73B C72B C71B 125.8(9) . . ?
F73B C73B C72B 121.2(10) . . ?
F73B C73B C74B 121.2(10) . . ?
C72B C73B C74B 117.6(10) . . ?
F74B C74B C75B 121.4(10) . . ?
F74B C74B C73B 118.7(10) . . ?
C75B C74B C73B 119.9(9) . . ?
C74B C75B F75B 118.9(9) . . ?
C74B C75B C76B 120.7(9) . . ?
F75B C75B C76B 120.4(9) . . ?
F76B C76B C75B 115.4(9) . . ?
F76B C76B C71B 121.3(9) . . ?
C75B C76B C71B 123.2(9) . . ?

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
N12 B2 N2 C3 134.7(12) . . . . ?
C31 B2 N2 C3 -113.3(13) . . . . ?
N12 B2 N2 N1 -52.2(11) . . . . ?
C31 B2 N2 N1 59.8(11) . . . . ?
C3 N2 N1 C5 -1.8(11) . . . . ?
B2 N2 N1 C5 -177.1(9) . . . . ?
C3 N2 N1 B1 180.0(9) . . . . ?
B2 N2 N1 B1 4.8(13) . . . . ?
C21 B1 N1 C5 43(2) . . . . ?
N11 B1 N1 C5 -131.8(13) . . . . ?
Fe1 B1 N1 C5 107.5(13) . . . . ?
C21 B1 N1 N2 -139.0(11) . . . . ?
N11 B1 N1 N2 45.8(13) . . . . ?
Fe1 B1 N1 N2 -75.0(10) . . . . ?
N2 N1 C5 C4 1.7(13) . . . . ?
B1 N1 C5 C4 179.3(12) . . . . ?
N1 C5 C4 C3 -0.8(13) . . . . ?
N1 N2 C3 C4 1.3(12) . . . . ?
B2 N2 C3 C4 174.8(11) . . . . ?
C5 C4 C3 N2 -0.3(13) . . . . ?
N1 B1 N11 C15 140.8(12) . . . . ?
C21 B1 N11 C15 -34(2) . . . . ?
Fe1 B1 N11 C15 -97.3(13) . . . . ?
N1 B1 N11 N12 -45.0(13) . . . . ?
C21 B1 N11 N12 139.9(11) . . . . ?
Fe1 B1 N11 N12 76.9(9) . . . . ?
C15 N11 N12 C13 -1.4(12) . . . . ?
B1 N11 N12 C13 -177.1(9) . . . . ?
C15 N11 N12 B2 169.0(9) . . . . ?
B1 N11 N12 B2 -6.8(13) . . . . ?
N2 B2 N12 C13 -139.7(12) . . . . ?
C31 B2 N12 C13 107.5(13) . . . . ?
N2 B2 N12 N11 53.6(11) . . . . ?
C31 B2 N12 N11 -59.2(11) . . . . ?
N12 N11 C15 C14 0.5(13) . . . . ?
B1 N11 C15 C14 175.0(12) . . . . ?
N11 C15 C14 C13 0.5(14) . . . . ?
N11 N12 C13 C14 1.7(13) . . . . ?
B2 N12 C13 C14 -165.8(12) . . . . ?
C15 C14 C13 N12 -1.4(15) . . . . ?
N12 B2 C31 C35 147.5(11) . . . . ?
N2 B2 C31 C35 36.9(15) . . . . ?
N12 B2 C31 C32 -33.5(14) . . . . ?
N2 B2 C31 C32 -144.1(10) . . . . ?
N12 B2 C31 Fe1 55.4(12) . . . . ?
N2 B2 C31 Fe1 -55.2(12) . . . . ?
C35 C31 C32 C33 -0.3(13) . . . . ?
B2 C31 C32 C33 -179.5(11) . . . . ?
Fe1 C31 C32 C33 59.1(9) . . . . ?
C35 C31 C32 Fe1 -59.4(7) . . . . ?
B2 C31 C32 Fe1 121.4(10) . . . . ?
C31 C32 C33 C34 -0.2(15) . . . . ?
Fe1 C32 C33 C34 60.0(10) . . . . ?
C31 C32 C33 Fe1 -60.2(8) . . . . ?
C32 C33 C34 C35 0.6(16) . . . . ?
Fe1 C33 C34 C35 61.6(10) . . . . ?
C32 C33 C34 Fe1 -61.0(10) . . . . ?
C33 C34 C35 C31 -0.8(16) . . . . ?
Fe1 C34 C35 C31 60.0(8) . . . . ?
C33 C34 C35 Fe1 -60.8(10) . . . . ?
C32 C31 C35 C34 0.7(13) . . . . ?
B2 C31 C35 C34 179.9(11) . . . . ?
Fe1 C31 C35 C34 -58.2(9) . . . . ?
C32 C31 C35 Fe1 58.9(7) . . . . ?
B2 C31 C35 Fe1 -121.9(11) . . . . ?
N1 B1 C21 C25 31.2(18) . . . . ?
N11 B1 C21 C25 -154.3(12) . . . . ?
Fe1 B1 C21 C25 -63.4(11) . . . . ?
N1 B1 C21 C22 158.2(12) . . . . ?
N11 B1 C21 C22 -27.3(19) . . . . ?
Fe1 B1 C21 C22 63.6(11) . . . . ?
N1 B1 C21 Fe1 94.6(11) . . . . ?
N11 B1 C21 Fe1 -90.9(11) . . . . ?
C25 C21 C22 C23 2.2(15) . . . . ?
B1 C21 C22 C23 -130.8(13) . . . . ?
Fe1 C21 C22 C23 -59.4(10) . . . . ?
C25 C21 C22 Fe1 61.6(9) . . . . ?
B1 C21 C22 Fe1 -71.4(11) . . . . ?
C21 C22 C23 C24 -2.0(17) . . . . ?
Fe1 C22 C23 C24 -59.6(12) . . . . ?
C21 C22 C23 Fe1 57.5(9) . . . . ?
C22 C23 C24 C25 1.1(19) . . . . ?
Fe1 C23 C24 C25 -57.8(11) . . . . ?
C22 C23 C24 Fe1 58.8(11) . . . . ?
C23 C24 C25 C21 0.4(18) . . . . ?
Fe1 C24 C25 C21 -58.3(10) . . . . ?
C23 C24 C25 Fe1 58.7(11) . . . . ?
C22 C21 C25 C24 -1.6(16) . . . . ?
B1 C21 C25 C24 131.2(14) . . . . ?
Fe1 C21 C25 C24 60.0(12) . . . . ?
C22 C21 C25 Fe1 -61.6(8) . . . . ?
B1 C21 C25 Fe1 71.2(10) . . . . ?
N12A B2A N2A C3A 141.3(13) . . . . ?
C31A B2A N2A C3A -105.9(14) . . . . ?
N12A B2A N2A N1A -48.2(12) . . . . ?
C31A B2A N2A N1A 64.6(11) . . . . ?
C3A N2A N1A C5A 3.4(13) . . . . ?
B2A N2A N1A C5A -169.6(9) . . . . ?
C3A N2A N1A B1A 171.9(10) . . . . ?
B2A N2A N1A B1A -1.1(14) . . . . ?
C21A B1A N1A N2A -133.1(12) . . . . ?
N11A B1A N1A N2A 51.2(13) . . . . ?
Fe1A B1A N1A N2A -70.5(11) . . . . ?
C21A B1A N1A C5A 31(2) . . . . ?
N11A B1A N1A C5A -144.4(12) . . . . ?
Fe1A B1A N1A C5A 94.0(14) . . . . ?
N2A N1A C5A C4A -4.3(13) . . . . ?
B1A N1A C5A C4A -169.9(12) . . . . ?
N1A C5A C4A C3A 3.4(14) . . . . ?
N1A N2A C3A C4A -1.3(14) . . . . ?
B2A N2A C3A C4A 169.6(12) . . . . ?
C5A C4A C3A N2A -1.3(14) . . . . ?
N2A B2A N12A C13A -137.2(14) . . . . ?
C31A B2A N12A C13A 110.9(15) . . . . ?
N2A B2A N12A N11A 50.4(13) . . . . ?
C31A B2A N12A N11A -61.5(12) . . . . ?
C13A N12A N11A C15A -1.2(12) . . . . ?
B2A N12A N11A C15A 173.3(10) . . . . ?
C13A N12A N11A B1A -177.8(10) . . . . ?
B2A N12A N11A B1A -3.3(13) . . . . ?
C21A B1A N11A C15A -39(2) . . . . ?
N1A B1A N11A C15A 137.1(13) . . . . ?
Fe1A B1A N11A C15A -102.0(13) . . . . ?
C21A B1A N11A N12A 136.3(11) . . . . ?
N1A B1A N11A N12A -47.8(12) . . . . ?
Fe1A B1A N11A N12A 73.1(10) . . . . ?
N12A N11A C15A C14A -0.7(14) . . . . ?
B1A N11A C15A C14A 174.6(13) . . . . ?
N11A C15A C14A C13A 2.3(16) . . . . ?
N11A N12A C13A C14A 2.6(14) . . . . ?
B2A N12A C13A C14A -170.3(13) . . . . ?
C15A C14A C13A N12A -3.1(16) . . . . ?
N12A B2A C31A C35A -33.9(15) . . . . ?
N2A B2A C31A C35A -145.7(11) . . . . ?
N12A B2A C31A C32A 144.9(10) . . . . ?
N2A B2A C31A C32A 33.2(14) . . . . ?
N12A B2A C31A Fe1A 57.1(12) . . . . ?
N2A B2A C31A Fe1A -54.7(11) . . . . ?
C35A C31A C32A C33A -0.3(13) . . . . ?
B2A C31A C32A C33A -179.4(10) . . . . ?
Fe1A C31A C32A C33A -59.3(9) . . . . ?
C35A C31A C32A Fe1A 59.0(7) . . . . ?
B2A C31A C32A Fe1A -120.1(10) . . . . ?
C31A C32A C33A C34A 0.2(14) . . . . ?
Fe1A C32A C33A C34A -59.9(8) . . . . ?
C31A C32A C33A Fe1A 60.2(8) . . . . ?
C32A C33A C34A C35A -0.1(14) . . . . ?
Fe1A C33A C34A C35A -61.0(9) . . . . ?
C32A C33A C34A Fe1A 60.9(9) . . . . ?
C33A C34A C35A C31A -0.1(14) . . . . ?
Fe1A C34A C35A C31A -59.8(8) . . . . ?
C33A C34A C35A Fe1A 59.7(9) . . . . ?
C32A C31A C35A C34A 0.3(13) . . . . ?
B2A C31A C35A C34A 179.3(11) . . . . ?
Fe1A C31A C35A C34A 58.6(9) . . . . ?
C32A C31A C35A Fe1A -58.4(7) . . . . ?
B2A C31A C35A Fe1A 120.7(11) . . . . ?
N1A B1A C21A C25A 156.7(11) . . . . ?
N11A B1A C21A C25A -28.2(17) . . . . ?
Fe1A B1A C21A C25A 66.0(9) . . . . ?
N1A B1A C21A C22A 25.7(18) . . . . ?
N11A B1A C21A C22A -159.2(11) . . . . ?
Fe1A B1A C21A C22A -65.0(10) . . . . ?
N1A B1A C21A Fe1A 90.7(12) . . . . ?
N11A B1A C21A Fe1A -94.2(11) . . . . ?
C25A C21A C22A C23A -3.2(14) . . . . ?
B1A C21A C22A C23A 133.9(12) . . . . ?
Fe1A C21A C22A C23A 59.9(10) . . . . ?
C25A C21A C22A Fe1A -63.1(8) . . . . ?
B1A C21A C22A Fe1A 74.1(10) . . . . ?
C21A C22A C23A C24A 2.1(16) . . . . ?
Fe1A C22A C23A C24A 59.9(11) . . . . ?
C21A C22A C23A Fe1A -57.8(8) . . . . ?
C22A C23A C24A C25A 0.0(17) . . . . ?
Fe1A C23A C24A C25A 59.2(10) . . . . ?
C22A C23A C24A Fe1A -59.2(10) . . . . ?
C23A C24A C25A C21A -2.0(15) . . . . ?
Fe1A C24A C25A C21A 57.0(8) . . . . ?
C23A C24A C25A Fe1A -59.1(10) . . . . ?
B1A C21A C25A C24A -133.3(12) . . . . ?
C22A C21A C25A C24A 3.2(13) . . . . ?
Fe1A C21A C25A C24A -59.1(9) . . . . ?
B1A C21A C25A Fe1A -74.2(10) . . . . ?
C22A C21A C25A Fe1A 62.3(8) . . . . ?
N12B B2B N2B C3B 139.3(14) . . . . ?
C31B B2B N2B C3B -108.2(15) . . . . ?
N12B B2B N2B N1B -52.8(12) . . . . ?
C31B B2B N2B N1B 59.6(12) . . . . ?
C3B N2B N1B C5B -1.7(14) . . . . ?
B2B N2B N1B C5B -172.9(11) . . . . ?
C3B N2B N1B B1B 177.5(10) . . . . ?
B2B N2B N1B B1B 6.3(13) . . . . ?
C21B B1B N1B C5B 39(2) . . . . ?
N11B B1B N1B C5B -135.1(15) . . . . ?
Fe1B B1B N1B C5B 103.0(15) . . . . ?
C21B B1B N1B N2B -139.5(11) . . . . ?
N11B B1B N1B N2B 46.0(13) . . . . ?
Fe1B B1B N1B N2B -75.9(10) . . . . ?
N2B N1B C5B C4B 4.0(16) . . . . ?
B1B N1B C5B C4B -174.9(13) . . . . ?
N1B C5B C4B C3B -4.5(18) . . . . ?
N1B N2B C3B C4B -1.1(15) . . . . ?
B2B N2B C3B C4B 167.5(13) . . . . ?
C5B C4B C3B N2B 3.4(17) . . . . ?
N2B B2B N12B C13B -136.7(13) . . . . ?
C31B B2B N12B C13B 111.6(14) . . . . ?
N2B B2B N12B N11B 51.5(12) . . . . ?
C31B B2B N12B N11B -60.2(12) . . . . ?
C13B N12B N11B C15B -1.5(15) . . . . ?
B2B N12B N11B C15B 172.5(11) . . . . ?
C13B N12B N11B B1B -176.4(11) . . . . ?
B2B N12B N11B B1B -2.4(14) . . . . ?
C21B B1B N11B N12B 137.5(12) . . . . ?
N1B B1B N11B N12B -48.1(14) . . . . ?
Fe1B B1B N11B N12B 72.8(11) . . . . ?
C21B B1B N11B C15B -36(2) . . . . ?
N1B B1B N11B C15B 138.8(16) . . . . ?
Fe1B B1B N11B C15B -100.3(16) . . . . ?
N12B N11B C15B C14B 2.6(17) . . . . ?
B1B N11B C15B C14B 176.1(14) . . . . ?
N11B C15B C14B C13B -2.7(18) . . . . ?
N11B N12B C13B C14B -0.2(16) . . . . ?
B2B N12B C13B C14B -172.5(12) . . . . ?
C15B C14B C13B N12B 1.8(18) . . . . ?
N2B B2B C31B C35B 33.4(15) . . . . ?
N12B B2B C31B C35B 143.8(11) . . . . ?
N2B B2B C31B C32B -148.3(10) . . . . ?
N12B B2B C31B C32B -37.9(14) . . . . ?
N2B B2B C31B Fe1B -58.1(12) . . . . ?
N12B B2B C31B Fe1B 52.2(12) . . . . ?
C35B C31B C32B C33B 1.3(13) . . . . ?
B2B C31B C32B C33B -177.4(11) . . . . ?
Fe1B C31B C32B C33B 60.5(8) . . . . ?
C35B C31B C32B Fe1B -59.2(7) . . . . ?
B2B C31B C32B Fe1B 122.1(10) . . . . ?
C31B C32B C33B C34B -2.1(14) . . . . ?
Fe1B C32B C33B C34B 57.9(9) . . . . ?
C31B C32B C33B Fe1B -60.0(8) . . . . ?
C32B C33B C34B C35B 2.2(15) . . . . ?
Fe1B C33B C34B C35B 60.6(9) . . . . ?
C32B C33B C34B Fe1B -58.4(9) . . . . ?
C33B C34B C35B C31B -1.4(14) . . . . ?
Fe1B C34B C35B C31B 60.0(8) . . . . ?
C33B C34B C35B Fe1B -61.4(9) . . . . ?
C32B C31B C35B C34B 0.1(13) . . . . ?
B2B C31B C35B C34B 178.7(11) . . . . ?
Fe1B C31B C35B C34B -59.4(9) . . . . ?
C32B C31B C35B Fe1B 59.5(7) . . . . ?
B2B C31B C35B Fe1B -121.9(11) . . . . ?
N11B B1B C21B C22B -31.5(17) . . . . ?
N1B B1B C21B C22B 154.8(11) . . . . ?
Fe1B B1B C21B C22B 62.6(9) . . . . ?
N11B B1B C21B C25B -156.9(12) . . . . ?
N1B B1B C21B C25B 29.4(17) . . . . ?
Fe1B B1B C21B C25B -62.7(10) . . . . ?
N11B B1B C21B Fe1B -94.2(11) . . . . ?
N1B B1B C21B Fe1B 92.2(11) . . . . ?
C25B C21B C22B C23B 0.3(13) . . . . ?
B1B C21B C22B C23B -132.6(11) . . . . ?
Fe1B C21B C22B C23B -61.0(9) . . . . ?
C25B C21B C22B Fe1B 61.3(7) . . . . ?
B1B C21B C22B Fe1B -71.7(9) . . . . ?
C21B C22B C23B C24B -0.4(15) . . . . ?
Fe1B C22B C23B C24B -59.3(9) . . . . ?
C21B C22B C23B Fe1B 58.9(8) . . . . ?
C22B C23B C24B C25B 0.3(16) . . . . ?
Fe1B C23B C24B C25B -57.3(9) . . . . ?
C22B C23B C24B Fe1B 57.5(9) . . . . ?
C23B C24B C25B C21B -0.1(15) . . . . ?
Fe1B C24B C25B C21B -58.2(8) . . . . ?
C23B C24B C25B Fe1B 58.1(10) . . . . ?
C22B C21B C25B C24B -0.1(12) . . . . ?
B1B C21B C25B C24B 130.9(12) . . . . ?
Fe1B C21B C25B C24B 60.3(9) . . . . ?
C22B C21B C25B Fe1B -60.5(7) . . . . ?
B1B C21B C25B Fe1B 70.5(10) . . . . ?
C71 B3 C41 C42 16.6(14) . . . . ?
C61 B3 C41 C42 130.3(11) . . . . ?
C51 B3 C41 C42 -105.7(12) . . . . ?
C71 B3 C41 C46 -168.7(9) . . . . ?
C61 B3 C41 C46 -54.9(13) . . . . ?
C51 B3 C41 C46 69.0(11) . . . . ?
C46 C41 C42 F42 -177.6(9) . . . . ?
B3 C41 C42 F42 -2.5(16) . . . . ?
C46 C41 C42 C43 3.4(15) . . . . ?
B3 C41 C42 C43 178.4(10) . . . . ?
F42 C42 C43 F43 0.2(14) . . . . ?
C41 C42 C43 F43 179.3(10) . . . . ?
F42 C42 C43 C44 179.2(9) . . . . ?
C41 C42 C43 C44 -1.7(17) . . . . ?
F43 C43 C44 F44 0.5(16) . . . . ?
C42 C43 C44 F44 -178.5(9) . . . . ?
F43 C43 C44 C45 177.9(9) . . . . ?
C42 C43 C44 C45 -1.1(17) . . . . ?
F44 C44 C45 F45 -1.9(16) . . . . ?
C43 C44 C45 F45 -179.4(10) . . . . ?
F44 C44 C45 C46 179.3(9) . . . . ?
C43 C44 C45 C46 1.8(16) . . . . ?
C42 C41 C46 F46 177.7(9) . . . . ?
B3 C41 C46 F46 2.2(14) . . . . ?
C42 C41 C46 C45 -2.5(15) . . . . ?
B3 C41 C46 C45 -178.0(9) . . . . ?
F45 C45 C46 F46 1.1(14) . . . . ?
C44 C45 C46 F46 179.9(9) . . . . ?
F45 C45 C46 C41 -178.7(9) . . . . ?
C44 C45 C46 C41 0.1(16) . . . . ?
C41 B3 C51 C52 67.2(11) . . . . ?
C71 B3 C51 C52 -53.9(13) . . . . ?
C61 B3 C51 C52 -168.2(9) . . . . ?
C41 B3 C51 C56 -109.9(11) . . . . ?
C71 B3 C51 C56 128.9(11) . . . . ?
C61 B3 C51 C56 14.7(14) . . . . ?
C56 C51 C52 C53 -4.6(15) . . . . ?
B3 C51 C52 C53 177.9(10) . . . . ?
C56 C51 C52 F52 177.4(9) . . . . ?
B3 C51 C52 F52 -0.1(14) . . . . ?
F52 C52 C53 F53 0.6(15) . . . . ?
C51 C52 C53 F53 -177.4(10) . . . . ?
F52 C52 C53 C54 -179.0(10) . . . . ?
C51 C52 C53 C54 3.0(17) . . . . ?
C52 C53 C54 F54 179.1(11) . . . . ?
F53 C53 C54 F54 -0.6(18) . . . . ?
C52 C53 C54 C55 -0.8(18) . . . . ?
F53 C53 C54 C55 179.5(11) . . . . ?
F54 C54 C55 F55 -1.1(18) . . . . ?
C53 C54 C55 F55 178.8(11) . . . . ?
F54 C54 C55 C56 -179.1(11) . . . . ?
C53 C54 C55 C56 0.8(18) . . . . ?
C52 C51 C56 F56 -176.6(10) . . . . ?
B3 C51 C56 F56 0.7(17) . . . . ?
C52 C51 C56 C55 4.6(16) . . . . ?
B3 C51 C56 C55 -178.0(11) . . . . ?
F55 C55 C56 F56 0.2(16) . . . . ?
C54 C55 C56 F56 178.2(10) . . . . ?
F55 C55 C56 C51 179.1(11) . . . . ?
C54 C55 C56 C51 -3.0(19) . . . . ?
C41 B3 C61 C62 172.5(9) . . . . ?
C71 B3 C61 C62 -67.7(11) . . . . ?
C51 B3 C61 C62 53.8(12) . . . . ?
C41 B3 C61 C66 -15.1(15) . . . . ?
C71 B3 C61 C66 104.7(11) . . . . ?
C51 B3 C61 C66 -133.9(11) . . . . ?
C66 C61 C62 F62 -177.0(9) . . . . ?
B3 C61 C62 F62 -3.5(14) . . . . ?
C66 C61 C62 C63 4.1(16) . . . . ?
B3 C61 C62 C63 177.6(10) . . . . ?
F62 C62 C63 F63 -3.0(16) . . . . ?
C61 C62 C63 F63 176.0(10) . . . . ?
F62 C62 C63 C64 178.2(10) . . . . ?
C61 C62 C63 C64 -2.9(18) . . . . ?
F63 C63 C64 C65 -179.8(11) . . . . ?
C62 C63 C64 C65 -0.9(18) . . . . ?
F63 C63 C64 F64 2.1(18) . . . . ?
C62 C63 C64 F64 -179.0(10) . . . . ?
F64 C64 C65 F65 2.4(17) . . . . ?
C63 C64 C65 F65 -175.6(10) . . . . ?
F64 C64 C65 C66 -178.9(10) . . . . ?
C63 C64 C65 C66 3.0(18) . . . . ?
C64 C65 C66 F66 178.2(10) . . . . ?
F65 C65 C66 F66 -3.1(15) . . . . ?
C64 C65 C66 C61 -1.6(18) . . . . ?
F65 C65 C66 C61 177.1(10) . . . . ?
C62 C61 C66 F66 178.4(9) . . . . ?
B3 C61 C66 F66 5.6(16) . . . . ?
C62 C61 C66 C65 -1.8(15) . . . . ?
B3 C61 C66 C65 -174.6(10) . . . . ?
C41 B3 C71 C72 -129.6(11) . . . . ?
C61 B3 C71 C72 108.5(11) . . . . ?
C51 B3 C71 C72 -12.9(15) . . . . ?
C41 B3 C71 C76 54.2(12) . . . . ?
C61 B3 C71 C76 -67.6(12) . . . . ?
C51 B3 C71 C76 170.9(9) . . . . ?
C76 C71 C72 F72 178.8(9) . . . . ?
B3 C71 C72 F72 2.4(16) . . . . ?
C76 C71 C72 C73 -0.8(15) . . . . ?
B3 C71 C72 C73 -177.2(10) . . . . ?
F72 C72 C73 F73 0.9(14) . . . . ?
C71 C72 C73 F73 -179.5(9) . . . . ?
F72 C72 C73 C74 179.5(9) . . . . ?
C71 C72 C73 C74 -0.9(16) . . . . ?
F73 C73 C74 F74 -0.3(15) . . . . ?
C72 C73 C74 F74 -178.9(9) . . . . ?
F73 C73 C74 C75 179.8(10) . . . . ?
C72 C73 C74 C75 1.2(16) . . . . ?
F74 C74 C75 F75 -0.3(16) . . . . ?
C73 C74 C75 F75 179.5(10) . . . . ?
F74 C74 C75 C76 -179.6(10) . . . . ?
C73 C74 C75 C76 0.2(16) . . . . ?
F75 C75 C76 F76 -0.4(16) . . . . ?
C74 C75 C76 F76 178.8(9) . . . . ?
F75 C75 C76 C71 178.6(10) . . . . ?
C74 C75 C76 C71 -2.2(18) . . . . ?
C72 C71 C76 C75 2.4(16) . . . . ?
B3 C71 C76 C75 179.2(11) . . . . ?
C72 C71 C76 F76 -178.6(9) . . . . ?
B3 C71 C76 F76 -1.9(14) . . . . ?
C61A B3A C41A C42A -53.4(13) . . . . ?
C71A B3A C41A C42A -170.4(9) . . . . ?
C51A B3A C41A C42A 67.0(12) . . . . ?
C61A B3A C41A C46A 131.1(11) . . . . ?
C71A B3A C41A C46A 14.1(15) . . . . ?
C51A B3A C41A C46A -108.5(11) . . . . ?
C46A C41A C42A F42A 177.9(9) . . . . ?
B3A C41A C42A F42A 1.7(14) . . . . ?
C46A C41A C42A C43A -3.8(15) . . . . ?
B3A C41A C42A C43A 180.0(10) . . . . ?
F42A C42A C43A F43A 1.6(15) . . . . ?
C41A C42A C43A F43A -176.8(10) . . . . ?
F42A C42A C43A C44A -175.9(10) . . . . ?
C41A C42A C43A C44A 5.8(18) . . . . ?
F43A C43A C44A F44A 0.6(17) . . . . ?
C42A C43A C44A F44A 178.2(11) . . . . ?
F43A C43A C44A C45A 177.1(11) . . . . ?
C42A C43A C44A C45A -5.4(17) . . . . ?
F44A C44A C45A C46A -179.7(11) . . . . ?
C43A C44A C45A C46A 3.9(18) . . . . ?
F44A C44A C45A F45A -2.1(18) . . . . ?
C43A C44A C45A F45A -178.5(10) . . . . ?
C44A C45A C46A F46A 177.0(11) . . . . ?
F45A C45A C46A F46A -0.6(16) . . . . ?
C44A C45A C46A C41A -2.4(19) . . . . ?
F45A C45A C46A C41A 180.0(10) . . . . ?
C42A C41A C46A C45A 2.1(16) . . . . ?
B3A C41A C46A C45A 177.9(11) . . . . ?
C42A C41A C46A F46A -177.3(9) . . . . ?
B3A C41A C46A F46A -1.4(16) . . . . ?
C61A B3A C51A C52A 14.6(14) . . . . ?
C71A B3A C51A C52A 132.2(10) . . . . ?
C41A B3A C51A C52A -106.3(11) . . . . ?
C61A B3A C51A C56A -172.3(9) . . . . ?
C71A B3A C51A C56A -54.8(13) . . . . ?
C41A B3A C51A C56A 66.8(11) . . . . ?
C56A C51A C52A F52A -176.9(9) . . . . ?
B3A C51A C52A F52A -3.4(16) . . . . ?
C56A C51A C52A C53A 4.8(15) . . . . ?
B3A C51A C52A C53A 178.3(10) . . . . ?
F52A C52A C53A F53A 0.0(14) . . . . ?
C51A C52A C53A F53A 178.4(9) . . . . ?
F52A C52A C53A C54A 177.2(9) . . . . ?
C51A C52A C53A C54A -4.3(16) . . . . ?
F53A C53A C54A F54A -1.4(14) . . . . ?
C52A C53A C54A F54A -178.7(9) . . . . ?
F53A C53A C54A C55A 180.0(9) . . . . ?
C52A C53A C54A C55A 2.7(15) . . . . ?
F54A C54A C55A F55A 0.9(15) . . . . ?
C53A C54A C55A F55A 179.4(9) . . . . ?
F54A C54A C55A C56A 179.3(9) . . . . ?
C53A C54A C55A C56A -2.1(15) . . . . ?
F55A C55A C56A F56A -1.0(15) . . . . ?
C54A C55A C56A F56A -179.4(9) . . . . ?
F55A C55A C56A C51A -178.6(9) . . . . ?
C54A C55A C56A C51A 3.0(16) . . . . ?
C52A C51A C56A F56A 178.4(8) . . . . ?
B3A C51A C56A F56A 4.4(13) . . . . ?
C52A C51A C56A C55A -4.1(14) . . . . ?
B3A C51A C56A C55A -178.0(10) . . . . ?
C71A B3A C61A C62A 110.7(11) . . . . ?
C41A B3A C61A C62A -11.8(15) . . . . ?
C51A B3A C61A C62A -125.3(11) . . . . ?
C71A B3A C61A C66A -67.0(11) . . . . ?
C41A B3A C61A C66A 170.5(9) . . . . ?
C51A B3A C61A C66A 57.0(12) . . . . ?
C66A C61A C62A F62A 175.5(9) . . . . ?
B3A C61A C62A F62A -2.3(16) . . . . ?
C66A C61A C62A C63A -3.6(15) . . . . ?
B3A C61A C62A C63A 178.6(10) . . . . ?
C61A C62A C63A F63A -179.9(10) . . . . ?
F62A C62A C63A F63A 1.0(15) . . . . ?
C61A C62A C63A C64A 1.0(17) . . . . ?
F62A C62A C63A C64A -178.1(10) . . . . ?
F63A C63A C64A C65A -177.2(10) . . . . ?
C62A C63A C64A C65A 1.9(17) . . . . ?
F63A C63A C64A F64A 1.7(16) . . . . ?
C62A C63A C64A F64A -179.2(10) . . . . ?
F64A C64A C65A F65A -3.2(17) . . . . ?
C63A C64A C65A F65A 175.7(10) . . . . ?
F64A C64A C65A C66A 179.3(10) . . . . ?
C63A C64A C65A C66A -1.9(18) . . . . ?
C64A C65A C66A F66A -179.7(10) . . . . ?
F65A C65A C66A F66A 2.8(15) . . . . ?
C64A C65A C66A C61A -1.1(18) . . . . ?
F65A C65A C66A C61A -178.6(10) . . . . ?
C62A C61A C66A F66A -177.8(9) . . . . ?
B3A C61A C66A F66A 0.3(14) . . . . ?
C62A C61A C66A C65A 3.6(15) . . . . ?
B3A C61A C66A C65A -178.3(10) . . . . ?
C61A B3A C71A C76A -66.2(12) . . . . ?
C41A B3A C71A C76A 56.5(13) . . . . ?
C51A B3A C71A C76A 171.2(9) . . . . ?
C61A B3A C71A C72A 106.6(11) . . . . ?
C41A B3A C71A C72A -130.8(10) . . . . ?
C51A B3A C71A C72A -16.1(15) . . . . ?
C76A C71A C72A F72A 176.9(9) . . . . ?
B3A C71A C72A F72A 3.8(15) . . . . ?
C76A C71A C72A C73A -4.0(15) . . . . ?
B3A C71A C72A C73A -177.1(10) . . . . ?
F72A C72A C73A F73A 1.0(14) . . . . ?
C71A C72A C73A F73A -178.2(9) . . . . ?
F72A C72A C73A C74A -178.2(9) . . . . ?
C71A C72A C73A C74A 2.6(17) . . . . ?
F73A C73A C74A F74A -0.5(16) . . . . ?
C72A C73A C74A F74A 178.7(10) . . . . ?
F73A C73A C74A C75A -179.8(10) . . . . ?
C72A C73A C74A C75A -0.6(16) . . . . ?
F74A C74A C75A F75A 3.2(16) . . . . ?
C73A C74A C75A F75A -177.5(10) . . . . ?
F74A C74A C75A C76A -179.1(10) . . . . ?
C73A C74A C75A C76A 0.3(16) . . . . ?
C72A C71A C76A F76A -177.7(9) . . . . ?
B3A C71A C76A F76A -4.1(15) . . . . ?
C72A C71A C76A C75A 3.7(16) . . . . ?
B3A C71A C76A C75A 177.3(10) . . . . ?
F75A C75A C76A C71A 175.7(10) . . . . ?
C74A C75A C76A C71A -2.0(17) . . . . ?
F75A C75A C76A F76A -2.9(16) . . . . ?
C74A C75A C76A F76A 179.4(9) . . . . ?
C71B B3B C41B C46B 105.4(11) . . . . ?
C51B B3B C41B C46B -14.2(15) . . . . ?
C61B B3B C41B C46B -131.7(11) . . . . ?
C71B B3B C41B C42B -65.9(11) . . . . ?
C51B B3B C41B C42B 174.5(9) . . . . ?
C61B B3B C41B C42B 57.1(12) . . . . ?
C46B C41B C42B F42B -178.4(9) . . . . ?
B3B C41B C42B F42B -5.8(14) . . . . ?
C46B C41B C42B C43B 2.7(16) . . . . ?
B3B C41B C42B C43B 175.4(10) . . . . ?
F42B C42B C43B F43B 0.9(15) . . . . ?
C41B C42B C43B F43B 179.7(10) . . . . ?
F42B C42B C43B C44B 179.0(10) . . . . ?
C41B C42B C43B C44B -2.2(17) . . . . ?
C42B C43B C44B F44B -177.6(10) . . . . ?
F43B C43B C44B F44B 0.5(16) . . . . ?
C42B C43B C44B C45B 0.5(16) . . . . ?
F43B C43B C44B C45B 178.6(10) . . . . ?
F44B C44B C45B C46B 178.4(10) . . . . ?
C43B C44B C45B C46B 0.4(16) . . . . ?
F44B C44B C45B F45B -2.3(16) . . . . ?
C43B C44B C45B F45B 179.7(10) . . . . ?
C44B C45B C46B F46B -177.5(9) . . . . ?
F45B C45B C46B F46B 3.2(14) . . . . ?
C44B C45B C46B C41B 0.4(17) . . . . ?
F45B C45B C46B C41B -178.9(10) . . . . ?
C42B C41B C46B F46B 176.0(9) . . . . ?
B3B C41B C46B F46B 4.2(16) . . . . ?
C42B C41B C46B C45B -1.8(15) . . . . ?
B3B C41B C46B C45B -173.6(10) . . . . ?
C71B B3B C51B C52B -166.7(9) . . . . ?
C41B B3B C51B C52B -53.1(12) . . . . ?
C61B B3B C51B C52B 69.5(11) . . . . ?
C71B B3B C51B C56B 18.5(14) . . . . ?
C41B B3B C51B C56B 132.1(10) . . . . ?
C61B B3B C51B C56B -105.3(10) . . . . ?
C56B C51B C52B F52B 177.9(8) . . . . ?
B3B C51B C52B F52B 2.4(14) . . . . ?
C56B C51B C52B C53B -4.1(15) . . . . ?
B3B C51B C52B C53B -179.6(10) . . . . ?
F52B C52B C53B F53B -0.7(15) . . . . ?
C51B C52B C53B F53B -178.7(9) . . . . ?
F52B C52B C53B C54B -177.6(9) . . . . ?
C51B C52B C53B C54B 4.4(16) . . . . ?
F53B C53B C54B C55B -179.1(9) . . . . ?
C52B C53B C54B C55B -2.2(15) . . . . ?
F53B C53B C54B F54B -0.5(14) . . . . ?
C52B C53B C54B F54B 176.4(9) . . . . ?
F54B C54B C55B F55B 0.7(14) . . . . ?
C53B C54B C55B F55B 179.2(9) . . . . ?
F54B C54B C55B C56B -178.3(9) . . . . ?
C53B C54B C55B C56B 0.2(15) . . . . ?
C54B C55B C56B F56B 178.2(9) . . . . ?
F55B C55B C56B F56B -0.8(13) . . . . ?
C54B C55B C56B C51B -0.1(15) . . . . ?
F55B C55B C56B C51B -179.1(9) . . . . ?
C52B C51B C56B F56B -176.3(8) . . . . ?
B3B C51B C56B F56B -1.1(14) . . . . ?
C52B C51B C56B C55B 1.9(14) . . . . ?
B3B C51B C56B C55B 177.1(9) . . . . ?
C71B B3B C61B C66B 131.8(11) . . . . ?
C41B B3B C61B C66B 16.8(14) . . . . ?
C51B B3B C61B C66B -106.6(11) . . . . ?
C71B B3B C61B C62B -51.5(12) . . . . ?
C41B B3B C61B C62B -166.5(9) . . . . ?
C51B B3B C61B C62B 70.1(11) . . . . ?
C66B C61B C62B F62B 175.4(9) . . . . ?
B3B C61B C62B F62B -1.7(14) . . . . ?
C66B C61B C62B C63B -4.7(15) . . . . ?
B3B C61B C62B C63B 178.2(10) . . . . ?
F62B C62B C63B F63B 7.2(15) . . . . ?
C61B C62B C63B F63B -172.8(10) . . . . ?
F62B C62B C63B C64B -178.3(10) . . . . ?
C61B C62B C63B C64B 1.7(17) . . . . ?
F63B C63B C64B F64B -5.6(18) . . . . ?
C62B C63B C64B F64B 179.9(11) . . . . ?
F63B C63B C64B C65B 178.3(11) . . . . ?
C62B C63B C64B C65B 3.8(18) . . . . ?
F64B C64B C65B F65B 1.2(19) . . . . ?
C63B C64B C65B F65B 177.1(11) . . . . ?
F64B C64B C65B C66B 178.0(11) . . . . ?
C63B C64B C65B C66B -6.1(18) . . . . ?
C62B C61B C66B F66B -177.7(9) . . . . ?
B3B C61B C66B F66B -0.8(16) . . . . ?
C62B C61B C66B C65B 2.2(16) . . . . ?
B3B C61B C66B C65B 179.1(10) . . . . ?
F65B C65B C66B F66B -0.3(16) . . . . ?
C64B C65B C66B F66B -177.0(11) . . . . ?
F65B C65B C66B C61B 179.7(11) . . . . ?
C64B C65B C66B C61B 3.1(19) . . . . ?
C41B B3B C71B C72B -65.9(10) . . . . ?
C51B B3B C71B C72B 55.3(12) . . . . ?
C61B B3B C71B C72B 172.5(8) . . . . ?
C41B B3B C71B C76B 113.5(10) . . . . ?
C51B B3B C71B C76B -125.2(10) . . . . ?
C61B B3B C71B C76B -8.0(14) . . . . ?
C76B C71B C72B F72B -179.1(8) . . . . ?
B3B C71B C72B F72B 0.4(13) . . . . ?
C76B C71B C72B C73B 2.4(14) . . . . ?
B3B C71B C72B C73B -178.1(10) . . . . ?
F72B C72B C73B F73B 2.0(15) . . . . ?
C71B C72B C73B F73B -179.5(9) . . . . ?
F72B C72B C73B C74B -176.8(9) . . . . ?
C71B C72B C73B C74B 1.7(16) . . . . ?
F73B C73B C74B F74B -0.6(16) . . . . ?
C72B C73B C74B F74B 178.2(9) . . . . ?
F73B C73B C74B C75B 176.8(10) . . . . ?
C72B C73B C74B C75B -4.4(16) . . . . ?
F74B C74B C75B F75B -0.4(15) . . . . ?
C73B C74B C75B F75B -177.7(10) . . . . ?
F74B C74B C75B C76B -179.9(9) . . . . ?
C73B C74B C75B C76B 2.9(16) . . . . ?
C74B C75B C76B F76B -178.7(9) . . . . ?
F75B C75B C76B F76B 1.9(14) . . . . ?
C74B C75B C76B C71B 1.7(16) . . . . ?
F75B C75B C76B C71B -177.7(9) . . . . ?
C72B C71B C76B F76B 176.3(9) . . . . ?
B3B C71B C76B F76B -3.2(15) . . . . ?
C72B C71B C76B C75B -4.1(14) . . . . ?
B3B C71B C76B C75B 176.4(9) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.074


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa2924
_database_code_depnum_ccdc_archive 'CCDC 2120067'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-06 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         'C45 H20 B3 F20 Fe N5'
_chemical_formula_sum            'C45 H20 B3 F20 Fe N5'
_chemical_formula_weight         1098.94

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'

_cell_length_a                   12.5255(4)
_cell_length_b                   19.1507(9)
_cell_length_c                   18.4469(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.913(3)
_cell_angle_gamma                90
_cell_volume                     4233.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    38471
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      25.97

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39589
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.400
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7948
_reflns_number_gt                6489
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0341P)²+2.7984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7948
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47653(3) 0.12980(2) 0.60090(2) 0.02876(10) Uani 1 1 d . . . . .
B1 B 0.6896(2) 0.21284(14) 0.59953(16) 0.0227(6) Uani 1 1 d . . . . .
B2 B 0.7234(2) 0.10273(16) 0.71720(18) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.775(2) 0.0742(15) 0.7667(17) 0.031(7) Uiso 1 1 d . . . . .
N2 N 0.77610(17) 0.09649(11) 0.65073(12) 0.0249(5) Uani 1 1 d . . . . .
N1 N 0.75495(17) 0.14450(11) 0.59402(12) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.7894(2) 0.11802(14) 0.53748(15) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.784196 0.140879 0.490867 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8335(2) 0.05274(15) 0.55732(17) 0.0342(6) Uani 1 1 d . . . . .
H4 H 0.864119 0.022139 0.528079 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8235(2) 0.04114(14) 0.62903(17) 0.0319(6) Uani 1 1 d . . . . .
H3 H 0.846914 0.000110 0.658280 0.038 Uiso 1 1 calc R U . . .
N12 N 0.73507(18) 0.18229(12) 0.73874(12) 0.0273(5) Uani 1 1 d . . . . .
N11 N 0.71999(17) 0.23235(11) 0.68482(12) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.7225(2) 0.29490(15) 0.71815(16) 0.0321(6) Uani 1 1 d . . . . .
H15 H 0.713720 0.338743 0.693003 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7396(3) 0.28530(17) 0.79400(18) 0.0428(8) Uani 1 1 d . . . . .
H14 H 0.744973 0.320321 0.831354 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7476(3) 0.21403(18) 0.80497(16) 0.0399(7) Uani 1 1 d . . . . .
H13 H 0.760064 0.191128 0.852393 0.048 Uiso 1 1 calc R U . . .
N41 N 0.74830(18) 0.27149(11) 0.56220(12) 0.0253(5) Uani 1 1 d . . . . .
C42 C 0.6913(3) 0.30782(16) 0.50121(17) 0.0390(7) Uani 1 1 d . . . . .
H42 H 0.613780 0.299310 0.479506 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7440(3) 0.35765(19) 0.4695(2) 0.0550(10) Uani 1 1 d . . . . .
H43 H 0.702526 0.383965 0.426954 0.066 Uiso 1 1 calc R U . . .
C44 C 0.8560(3) 0.36893(17) 0.4994(2) 0.0501(9) Uani 1 1 d . . . . .
H44 H 0.892589 0.402752 0.477444 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9152(3) 0.33135(14) 0.56116(19) 0.0381(7) Uani 1 1 d . . . . .
H45 H 0.993254 0.338095 0.582285 0.046 Uiso 1 1 calc R U . . .
C46 C 0.8587(2) 0.28362(13) 0.59174(16) 0.0289(6) Uani 1 1 d . . . . .
H46 H 0.898787 0.258153 0.635362 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5951(2) 0.08088(14) 0.68643(15) 0.0284(6) Uani 1 1 d . . . . .
C34 C 0.4280(2) 0.03028(15) 0.6171(2) 0.0420(8) Uani 1 1 d . . . . .
H34 H 0.375319 0.002478 0.581205 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4045(2) 0.07626(16) 0.67046(19) 0.0407(7) Uani 1 1 d . . . . .
H33 H 0.333073 0.084958 0.676754 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5065(2) 0.10712(15) 0.71297(17) 0.0338(6) Uani 1 1 d . . . . .
H32 H 0.514588 0.140016 0.752756 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5451(2) 0.03331(14) 0.62701(18) 0.0347(6) Uani 1 1 d . . . . .
H35 H 0.583756 0.007612 0.598438 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5606(2) 0.20535(14) 0.56272(15) 0.0283(6) Uani 1 1 d . . . . .
C24 C 0.3877(3) 0.16155(19) 0.49516(19) 0.0482(8) Uani 1 1 d . . . . .
H24 H 0.331442 0.135675 0.459636 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3700(2) 0.20812(17) 0.5496(2) 0.0445(8) Uani 1 1 d . . . . .
H23 H 0.299977 0.219244 0.557064 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4751(2) 0.23548(14) 0.59140(18) 0.0348(6) Uani 1 1 d . . . . .
H22 H 0.487373 0.268254 0.631653 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5029(2) 0.15971(16) 0.50214(17) 0.0375(7) Uani 1 1 d . . . . .
H25 H 0.536864 0.132684 0.471708 0.045 Uiso 1 1 calc R U . . .
B3 B 0.3277(2) 0.42505(15) 0.73636(17) 0.0228(6) Uani 1 1 d . . . . .
C51 C 0.37265(19) 0.50025(13) 0.77881(15) 0.0231(5) Uani 1 1 d . . . . .
C52 C 0.4036(2) 0.56013(13) 0.74696(15) 0.0257(5) Uani 1 1 d . . . . .
C53 C 0.4275(2) 0.62351(13) 0.78336(16) 0.0292(6) Uani 1 1 d . . . . .
C54 C 0.4197(2) 0.63110(13) 0.85527(16) 0.0297(6) Uani 1 1 d . . . . .
C55 C 0.3897(2) 0.57399(14) 0.89032(15) 0.0285(6) Uani 1 1 d . . . . .
C56 C 0.3673(2) 0.51156(13) 0.85185(15) 0.0254(5) Uani 1 1 d . . . . .
C61 C 0.1915(2) 0.43002(13) 0.72625(15) 0.0247(5) Uani 1 1 d . . . . .
C62 C 0.1256(2) 0.47602(13) 0.67353(16) 0.0276(6) Uani 1 1 d . . . . .
C63 C 0.0118(2) 0.48390(14) 0.65932(18) 0.0348(7) Uani 1 1 d . . . . .
C64 C -0.0424(2) 0.44636(15) 0.70136(19) 0.0376(7) Uani 1 1 d . . . . .
C65 C 0.0186(2) 0.40283(15) 0.75692(18) 0.0355(7) Uani 1 1 d . . . . .
C66 C 0.1323(2) 0.39571(14) 0.76842(16) 0.0289(6) Uani 1 1 d . . . . .
C71 C 0.3840(2) 0.35566(13) 0.78564(14) 0.0226(5) Uani 1 1 d . . . . .
C72 C 0.3356(2) 0.29031(14) 0.76612(15) 0.0272(6) Uani 1 1 d . . . . .
C73 C 0.3733(2) 0.22958(13) 0.80528(17) 0.0304(6) Uani 1 1 d . . . . .
C74 C 0.4688(2) 0.23113(13) 0.86563(16) 0.0296(6) Uani 1 1 d . . . . .
C75 C 0.5235(2) 0.29352(14) 0.88506(15) 0.0271(6) Uani 1 1 d . . . . .
C76 C 0.4810(2) 0.35307(12) 0.84573(15) 0.0237(5) Uani 1 1 d . . . . .
C81 C 0.3579(2) 0.41557(13) 0.65528(14) 0.0236(5) Uani 1 1 d . . . . .
C82 C 0.2860(2) 0.39671(14) 0.58545(16) 0.0287(6) Uani 1 1 d . . . . .
C83 C 0.3172(2) 0.39154(15) 0.52003(15) 0.0322(6) Uani 1 1 d . . . . .
C84 C 0.4258(2) 0.40422(15) 0.52134(15) 0.0329(6) Uani 1 1 d . . . . .
C85 C 0.5018(2) 0.42047(14) 0.58943(16) 0.0300(6) Uani 1 1 d . . . . .
C86 C 0.4673(2) 0.42451(13) 0.65364(15) 0.0252(5) Uani 1 1 d . . . . .
F52 F 0.41222(14) 0.55906(8) 0.67531(9) 0.0348(4) Uani 1 1 d . . . . .
F53 F 0.45724(15) 0.67884(8) 0.74834(10) 0.0441(4) Uani 1 1 d . . . . .
F54 F 0.44132(15) 0.69249(8) 0.89191(10) 0.0435(4) Uani 1 1 d . . . . .
F55 F 0.38355(16) 0.58014(9) 0.96155(10) 0.0443(4) Uani 1 1 d . . . . .
F56 F 0.33602(14) 0.45849(8) 0.88983(9) 0.0338(4) Uani 1 1 d . . . . .
F62 F 0.17393(13) 0.51578(8) 0.63092(9) 0.0351(4) Uani 1 1 d . . . . .
F63 F -0.04582(14) 0.52678(9) 0.60415(12) 0.0514(5) Uani 1 1 d . . . . .
F64 F -0.15319(14) 0.45219(10) 0.68813(13) 0.0553(5) Uani 1 1 d . . . . .
F65 F -0.03180(15) 0.36704(10) 0.80043(12) 0.0523(5) Uani 1 1 d . . . . .
F66 F 0.18374(13) 0.35198(9) 0.82575(10) 0.0373(4) Uani 1 1 d . . . . .
F72 F 0.24292(13) 0.28419(8) 0.70656(10) 0.0373(4) Uani 1 1 d . . . . .
F73 F 0.31774(14) 0.16909(8) 0.78603(11) 0.0457(4) Uani 1 1 d . . . . .
F74 F 0.50901(15) 0.17238(8) 0.90323(11) 0.0439(4) Uani 1 1 d . . . . .
F75 F 0.61949(13) 0.29517(9) 0.94182(10) 0.0392(4) Uani 1 1 d . . . . .
F76 F 0.54136(12) 0.41173(8) 0.86972(9) 0.0313(4) Uani 1 1 d . . . . .
F82 F 0.17774(12) 0.38144(9) 0.57737(9) 0.0388(4) Uani 1 1 d . . . . .
F83 F 0.24218(14) 0.37342(11) 0.45440(9) 0.0497(5) Uani 1 1 d . . . . .
F84 F 0.45749(15) 0.39878(11) 0.45813(10) 0.0498(5) Uani 1 1 d . . . . .
F85 F 0.60962(13) 0.43151(10) 0.59278(10) 0.0424(4) Uani 1 1 d . . . . .
F86 F 0.54749(12) 0.44009(8) 0.71864(9) 0.0326(4) Uani 1 1 d . . . . .


_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 C25 2.027(3) . ?
Fe1 C22 2.031(3) . ?
Fe1 C21 2.032(3) . ?
Fe1 C35 2.036(3) . ?
Fe1 C24 2.037(3) . ?
Fe1 C32 2.038(3) . ?
Fe1 C33 2.046(3) . ?
Fe1 C23 2.047(3) . ?
Fe1 C34 2.049(3) . ?
Fe1 C31 2.052(3) . ?
B1 N11 1.553(4) . ?
B1 N1 1.562(3) . ?
B1 C21 1.567(4) . ?
B1 N41 1.603(3) . ?
B2 N2 1.557(4) . ?
B2 N12 1.571(4) . ?
B2 C31 1.597(4) . ?
B2 H2 1.10(3) . ?
N2 C3 1.332(3) . ?
N2 N1 1.360(3) . ?
N1 C5 1.339(3) . ?
C5 C4 1.372(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.382(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
N12 C13 1.332(4) . ?
N12 N11 1.355(3) . ?
N11 C15 1.343(3) . ?
C15 C14 1.365(4) . ?
C15 H15 0.9500 . ?
C14 C13 1.379(5) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
N41 C42 1.339(3) . ?
N41 C46 1.350(3) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C31 C35 1.422(4) . ?
C31 C32 1.428(4) . ?
C34 C33 1.414(5) . ?
C34 C35 1.427(4) . ?
C34 H34 0.9500 . ?
C33 C32 1.419(4) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C21 C25 1.437(4) . ?
C21 C22 1.445(4) . ?
C24 C23 1.409(5) . ?
C24 C25 1.412(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.419(4) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
B3 C71 1.648(4) . ?
B3 C81 1.656(4) . ?
B3 C51 1.658(4) . ?
B3 C61 1.664(4) . ?
C51 C56 1.385(4) . ?
C51 C52 1.394(4) . ?
C52 F52 1.357(3) . ?
C52 C53 1.377(4) . ?
C53 F53 1.349(3) . ?
C53 C54 1.366(4) . ?
C54 F54 1.344(3) . ?
C54 C55 1.377(4) . ?
C55 F55 1.344(3) . ?
C55 C56 1.377(4) . ?
C56 F56 1.356(3) . ?
C61 C66 1.386(4) . ?
C61 C62 1.392(4) . ?
C62 F62 1.357(3) . ?
C62 C63 1.379(4) . ?
C63 F63 1.343(3) . ?
C63 C64 1.374(4) . ?
C64 F64 1.342(3) . ?
C64 C65 1.369(4) . ?
C65 F65 1.344(3) . ?
C65 C66 1.384(4) . ?
C66 F66 1.356(3) . ?
C71 C76 1.387(4) . ?
C71 C72 1.392(3) . ?
C72 F72 1.351(3) . ?
C72 C73 1.378(4) . ?
C73 F73 1.345(3) . ?
C73 C74 1.377(4) . ?
C74 F74 1.340(3) . ?
C74 C75 1.372(4) . ?
C75 F75 1.345(3) . ?
C75 C76 1.373(4) . ?
C76 F76 1.354(3) . ?
C81 C82 1.388(4) . ?
C81 C86 1.391(4) . ?
C82 F82 1.352(3) . ?
C82 C83 1.376(4) . ?
C83 F83 1.344(3) . ?
C83 C84 1.374(4) . ?
C84 F84 1.341(3) . ?
C84 C85 1.374(4) . ?
C85 F85 1.350(3) . ?
C85 C86 1.376(4) . ?
C86 F86 1.354(3) . ?

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
C25 Fe1 C22 68.92(13) . . ?
C25 Fe1 C21 41.47(12) . . ?
C22 Fe1 C21 41.66(11) . . ?
C25 Fe1 C35 107.53(13) . . ?
C22 Fe1 C35 156.54(11) . . ?
C21 Fe1 C35 120.18(11) . . ?
C25 Fe1 C24 40.66(13) . . ?
C22 Fe1 C24 68.37(14) . . ?
C21 Fe1 C24 69.48(12) . . ?
C35 Fe1 C24 124.95(14) . . ?
C25 Fe1 C32 160.43(11) . . ?
C22 Fe1 C32 107.12(13) . . ?
C21 Fe1 C32 122.84(11) . . ?
C35 Fe1 C32 68.03(12) . . ?
C24 Fe1 C32 157.40(13) . . ?
C25 Fe1 C33 157.31(13) . . ?
C22 Fe1 C33 124.01(13) . . ?
C21 Fe1 C33 160.34(12) . . ?
C35 Fe1 C33 68.25(12) . . ?
C24 Fe1 C33 122.17(13) . . ?
C32 Fe1 C33 40.67(12) . . ?
C25 Fe1 C23 68.44(14) . . ?
C22 Fe1 C23 40.72(12) . . ?
C21 Fe1 C23 69.64(12) . . ?
C35 Fe1 C23 161.43(13) . . ?
C24 Fe1 C23 40.34(14) . . ?
C32 Fe1 C23 121.86(13) . . ?
C33 Fe1 C23 108.05(13) . . ?
C25 Fe1 C34 121.80(14) . . ?
C22 Fe1 C34 160.75(12) . . ?
C21 Fe1 C34 156.73(13) . . ?
C35 Fe1 C34 40.88(12) . . ?
C24 Fe1 C34 108.33(13) . . ?
C32 Fe1 C34 68.20(13) . . ?
C33 Fe1 C34 40.40(13) . . ?
C23 Fe1 C34 124.58(12) . . ?
C25 Fe1 C31 123.34(12) . . ?
C22 Fe1 C31 120.50(12) . . ?
C21 Fe1 C31 105.06(10) . . ?
C35 Fe1 C31 40.73(11) . . ?
C24 Fe1 C31 160.78(13) . . ?
C32 Fe1 C31 40.87(11) . . ?
C33 Fe1 C31 68.97(11) . . ?
C23 Fe1 C31 156.73(13) . . ?
C34 Fe1 C31 69.03(11) . . ?
N11 B1 N1 106.8(2) . . ?
N11 B1 C21 112.2(2) . . ?
N1 B1 C21 112.9(2) . . ?
N11 B1 N41 105.0(2) . . ?
N1 B1 N41 104.18(19) . . ?
C21 B1 N41 115.0(2) . . ?
N2 B2 N12 104.1(2) . . ?
N2 B2 C31 108.3(2) . . ?
N12 B2 C31 110.8(2) . . ?
N2 B2 H2 109.3(15) . . ?
N12 B2 H2 106.4(15) . . ?
C31 B2 H2 117.1(15) . . ?
C3 N2 N1 108.1(2) . . ?
C3 N2 B2 128.8(2) . . ?
N1 N2 B2 121.4(2) . . ?
C5 N1 N2 108.0(2) . . ?
C5 N1 B1 131.4(2) . . ?
N2 N1 B1 120.3(2) . . ?
N1 C5 C4 109.4(2) . . ?
N1 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
C5 C4 C3 105.1(2) . . ?
C5 C4 H4 127.4 . . ?
C3 C4 H4 127.4 . . ?
N2 C3 C4 109.4(2) . . ?
N2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
C13 N12 N11 107.7(2) . . ?
C13 N12 B2 130.7(2) . . ?
N11 N12 B2 121.2(2) . . ?
C15 N11 N12 108.4(2) . . ?
C15 N11 B1 130.1(2) . . ?
N12 N11 B1 121.0(2) . . ?
N11 C15 C14 109.0(3) . . ?
N11 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
C15 C14 C13 105.5(3) . . ?
C15 C14 H14 127.3 . . ?
C13 C14 H14 127.3 . . ?
N12 C13 C14 109.4(3) . . ?
N12 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
C42 N41 C46 118.9(2) . . ?
C42 N41 B1 121.7(2) . . ?
C46 N41 B1 119.4(2) . . ?
N41 C42 C43 120.6(3) . . ?
N41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
N41 C46 C45 122.6(3) . . ?
N41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C35 C31 C32 106.2(2) . . ?
C35 C31 B2 127.8(3) . . ?
C32 C31 B2 126.0(3) . . ?
C35 C31 Fe1 69.04(15) . . ?
C32 C31 Fe1 69.04(16) . . ?
B2 C31 Fe1 125.59(18) . . ?
C33 C34 C35 107.4(3) . . ?
C33 C34 Fe1 69.68(17) . . ?
C35 C34 Fe1 69.07(16) . . ?
C33 C34 H34 126.3 . . ?
C35 C34 H34 126.3 . . ?
Fe1 C34 H34 126.5 . . ?
C34 C33 C32 108.0(3) . . ?
C34 C33 Fe1 69.92(17) . . ?
C32 C33 Fe1 69.36(16) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe1 C33 H33 126.3 . . ?
C33 C32 C31 109.2(3) . . ?
C33 C32 Fe1 69.97(18) . . ?
C31 C32 Fe1 70.09(16) . . ?
C33 C32 H32 125.4 . . ?
C31 C32 H32 125.4 . . ?
Fe1 C32 H32 126.1 . . ?
C31 C35 C34 109.3(3) . . ?
C31 C35 Fe1 70.23(15) . . ?
C34 C35 Fe1 70.05(16) . . ?
C31 C35 H35 125.4 . . ?
C34 C35 H35 125.4 . . ?
Fe1 C35 H35 125.9 . . ?
C25 C21 C22 105.6(2) . . ?
C25 C21 B1 127.9(3) . . ?
C22 C21 B1 125.8(2) . . ?
C25 C21 Fe1 69.07(16) . . ?
C22 C21 Fe1 69.14(15) . . ?
B1 C21 Fe1 119.22(18) . . ?
C23 C24 C25 108.7(3) . . ?
C23 C24 Fe1 70.22(18) . . ?
C25 C24 Fe1 69.27(17) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Fe1 C24 H24 126.4 . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 Fe1 69.44(18) . . ?
C22 C23 Fe1 69.02(16) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe1 C23 H23 127.0 . . ?
C23 C22 C21 108.9(3) . . ?
C23 C22 Fe1 70.26(17) . . ?
C21 C22 Fe1 69.20(15) . . ?
C23 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
Fe1 C22 H22 126.5 . . ?
C24 C25 C21 109.0(3) . . ?
C24 C25 Fe1 70.07(19) . . ?
C21 C25 Fe1 69.46(16) . . ?
C24 C25 H25 125.5 . . ?
C21 C25 H25 125.5 . . ?
Fe1 C25 H25 126.5 . . ?
C71 B3 C81 103.65(19) . . ?
C71 B3 C51 114.1(2) . . ?
C81 B3 C51 112.7(2) . . ?
C71 B3 C61 111.6(2) . . ?
C81 B3 C61 113.7(2) . . ?
C51 B3 C61 101.53(19) . . ?
C56 C51 C52 112.3(2) . . ?
C56 C51 B3 119.3(2) . . ?
C52 C51 B3 127.8(2) . . ?
F52 C52 C53 114.9(2) . . ?
F52 C52 C51 120.6(2) . . ?
C53 C52 C51 124.5(2) . . ?
F53 C53 C54 119.3(2) . . ?
F53 C53 C52 120.7(3) . . ?
C54 C53 C52 120.0(2) . . ?
F54 C54 C53 121.4(2) . . ?
F54 C54 C55 120.1(2) . . ?
C53 C54 C55 118.5(2) . . ?
F55 C55 C56 121.3(2) . . ?
F55 C55 C54 119.4(2) . . ?
C56 C55 C54 119.3(2) . . ?
F56 C56 C55 115.5(2) . . ?
F56 C56 C51 119.2(2) . . ?
C55 C56 C51 125.2(2) . . ?
C66 C61 C62 112.8(2) . . ?
C66 C61 B3 127.5(2) . . ?
C62 C61 B3 119.7(2) . . ?
F62 C62 C63 116.0(2) . . ?
F62 C62 C61 119.1(2) . . ?
C63 C62 C61 124.9(3) . . ?
F63 C63 C64 120.2(3) . . ?
F63 C63 C62 120.6(3) . . ?
C64 C63 C62 119.3(3) . . ?
F64 C64 C65 120.6(3) . . ?
F64 C64 C63 120.6(3) . . ?
C65 C64 C63 118.8(2) . . ?
F65 C65 C64 120.0(2) . . ?
F65 C65 C66 119.9(3) . . ?
C64 C65 C66 120.0(3) . . ?
F66 C66 C65 114.5(2) . . ?
F66 C66 C61 121.3(2) . . ?
C65 C66 C61 124.2(3) . . ?
C76 C71 C72 112.9(2) . . ?
C76 C71 B3 127.2(2) . . ?
C72 C71 B3 119.9(2) . . ?
F72 C72 C73 115.8(2) . . ?
F72 C72 C71 119.7(2) . . ?
C73 C72 C71 124.5(2) . . ?
F73 C73 C74 119.5(2) . . ?
F73 C73 C72 121.1(2) . . ?
C74 C73 C72 119.4(2) . . ?
F74 C74 C75 120.8(2) . . ?
F74 C74 C73 120.5(2) . . ?
C75 C74 C73 118.7(2) . . ?
F75 C75 C74 119.3(2) . . ?
F75 C75 C76 120.9(2) . . ?
C74 C75 C76 119.9(2) . . ?
F76 C76 C75 115.0(2) . . ?
F76 C76 C71 120.5(2) . . ?
C75 C76 C71 124.5(2) . . ?
C82 C81 C86 112.9(2) . . ?
C82 C81 B3 127.6(2) . . ?
C86 C81 B3 119.5(2) . . ?
F82 C82 C83 114.8(2) . . ?
F82 C82 C81 121.2(2) . . ?
C83 C82 C81 124.0(2) . . ?
F83 C83 C84 119.4(2) . . ?
F83 C83 C82 120.4(3) . . ?
C84 C83 C82 120.3(3) . . ?
F84 C84 C85 120.7(3) . . ?
F84 C84 C83 120.9(3) . . ?
C85 C84 C83 118.4(2) . . ?
F85 C85 C84 119.7(2) . . ?
F85 C85 C86 120.8(2) . . ?
C84 C85 C86 119.5(2) . . ?
F86 C86 C85 115.9(2) . . ?
F86 C86 C81 119.3(2) . . ?
C85 C86 C81 124.8(2) . . ?

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
N12 B2 N2 C3 153.7(2) . . . . ?
C31 B2 N2 C3 -88.4(3) . . . . ?
N12 B2 N2 N1 -43.0(3) . . . . ?
C31 B2 N2 N1 75.0(3) . . . . ?
C3 N2 N1 C5 0.2(3) . . . . ?
B2 N2 N1 C5 -166.2(2) . . . . ?
C3 N2 N1 B1 174.6(2) . . . . ?
B2 N2 N1 B1 8.2(3) . . . . ?
N11 B1 N1 C5 -154.8(2) . . . . ?
C21 B1 N1 C5 81.4(3) . . . . ?
N41 B1 N1 C5 -44.0(3) . . . . ?
N11 B1 N1 N2 32.3(3) . . . . ?
C21 B1 N1 N2 -91.5(3) . . . . ?
N41 B1 N1 N2 143.1(2) . . . . ?
N2 N1 C5 C4 -0.2(3) . . . . ?
B1 N1 C5 C4 -173.7(2) . . . . ?
N1 C5 C4 C3 0.1(3) . . . . ?
N1 N2 C3 C4 -0.2(3) . . . . ?
B2 N2 C3 C4 164.9(2) . . . . ?
C5 C4 C3 N2 0.0(3) . . . . ?
N2 B2 N12 C13 -149.6(3) . . . . ?
C31 B2 N12 C13 94.2(3) . . . . ?
N2 B2 N12 N11 38.4(3) . . . . ?
C31 B2 N12 N11 -77.7(3) . . . . ?
C13 N12 N11 C15 -0.5(3) . . . . ?
B2 N12 N11 C15 173.2(2) . . . . ?
C13 N12 N11 B1 -173.1(2) . . . . ?
B2 N12 N11 B1 0.5(3) . . . . ?
N1 B1 N11 C15 152.3(2) . . . . ?
C21 B1 N11 C15 -83.5(3) . . . . ?
N41 B1 N11 C15 42.1(3) . . . . ?
N1 B1 N11 N12 -36.8(3) . . . . ?
C21 B1 N11 N12 87.4(3) . . . . ?
N41 B1 N11 N12 -147.0(2) . . . . ?
N12 N11 C15 C14 0.2(3) . . . . ?
B1 N11 C15 C14 172.0(3) . . . . ?
N11 C15 C14 C13 0.1(3) . . . . ?
N11 N12 C13 C14 0.5(3) . . . . ?
B2 N12 C13 C14 -172.3(3) . . . . ?
C15 C14 C13 N12 -0.4(4) . . . . ?
N11 B1 N41 C42 -127.8(3) . . . . ?
N1 B1 N41 C42 120.1(3) . . . . ?
C21 B1 N41 C42 -4.0(4) . . . . ?
N11 B1 N41 C46 53.8(3) . . . . ?
N1 B1 N41 C46 -58.3(3) . . . . ?
C21 B1 N41 C46 177.6(2) . . . . ?
C46 N41 C42 C43 -0.8(4) . . . . ?
B1 N41 C42 C43 -179.3(3) . . . . ?
N41 C42 C43 C44 1.5(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C42 N41 C46 C45 -0.7(4) . . . . ?
B1 N41 C46 C45 177.7(2) . . . . ?
C44 C45 C46 N41 1.6(4) . . . . ?
N2 B2 C31 C35 29.0(4) . . . . ?
N12 B2 C31 C35 142.6(3) . . . . ?
N2 B2 C31 C32 -149.6(3) . . . . ?
N12 B2 C31 C32 -36.0(4) . . . . ?
N2 B2 C31 Fe1 -60.9(3) . . . . ?
N12 B2 C31 Fe1 52.6(3) . . . . ?
C35 C34 C33 C32 -0.2(3) . . . . ?
Fe1 C34 C33 C32 -59.1(2) . . . . ?
C35 C34 C33 Fe1 59.0(2) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
Fe1 C33 C32 C31 -59.31(19) . . . . ?
C34 C33 C32 Fe1 59.5(2) . . . . ?
C35 C31 C32 C33 -0.1(3) . . . . ?
B2 C31 C32 C33 178.7(3) . . . . ?
Fe1 C31 C32 C33 59.2(2) . . . . ?
C35 C31 C32 Fe1 -59.34(18) . . . . ?
B2 C31 C32 Fe1 119.5(3) . . . . ?
C32 C31 C35 C34 0.0(3) . . . . ?
B2 C31 C35 C34 -178.8(3) . . . . ?
Fe1 C31 C35 C34 -59.3(2) . . . . ?
C32 C31 C35 Fe1 59.34(18) . . . . ?
B2 C31 C35 Fe1 -119.4(3) . . . . ?
C33 C34 C35 C31 0.1(3) . . . . ?
Fe1 C34 C35 C31 59.46(19) . . . . ?
C33 C34 C35 Fe1 -59.4(2) . . . . ?
N11 B1 C21 C25 -148.3(3) . . . . ?
N1 B1 C21 C25 -27.5(4) . . . . ?
N41 B1 C21 C25 91.8(3) . . . . ?
N11 B1 C21 C22 21.2(4) . . . . ?
N1 B1 C21 C22 142.0(3) . . . . ?
N41 B1 C21 C22 -98.7(3) . . . . ?
N11 B1 C21 Fe1 -63.1(3) . . . . ?
N1 B1 C21 Fe1 57.7(3) . . . . ?
N41 B1 C21 Fe1 177.00(17) . . . . ?
C25 C24 C23 C22 -0.3(4) . . . . ?
Fe1 C24 C23 C22 58.5(2) . . . . ?
C25 C24 C23 Fe1 -58.8(2) . . . . ?
C24 C23 C22 C21 -0.1(3) . . . . ?
Fe1 C23 C22 C21 58.59(19) . . . . ?
C24 C23 C22 Fe1 -58.7(2) . . . . ?
C25 C21 C22 C23 0.5(3) . . . . ?
B1 C21 C22 C23 -170.9(3) . . . . ?
Fe1 C21 C22 C23 -59.2(2) . . . . ?
C25 C21 C22 Fe1 59.75(19) . . . . ?
B1 C21 C22 Fe1 -111.7(3) . . . . ?
C23 C24 C25 C21 0.6(4) . . . . ?
Fe1 C24 C25 C21 -58.7(2) . . . . ?
C23 C24 C25 Fe1 59.4(2) . . . . ?
C22 C21 C25 C24 -0.7(3) . . . . ?
B1 C21 C25 C24 170.5(3) . . . . ?
Fe1 C21 C25 C24 59.1(2) . . . . ?
C22 C21 C25 Fe1 -59.80(18) . . . . ?
B1 C21 C25 Fe1 111.4(3) . . . . ?
C71 B3 C51 C56 -53.3(3) . . . . ?
C81 B3 C51 C56 -171.1(2) . . . . ?
C61 B3 C51 C56 66.9(3) . . . . ?
C71 B3 C51 C52 136.0(3) . . . . ?
C81 B3 C51 C52 18.1(3) . . . . ?
C61 B3 C51 C52 -103.8(3) . . . . ?
C56 C51 C52 F52 -179.4(2) . . . . ?
B3 C51 C52 F52 -8.2(4) . . . . ?
C56 C51 C52 C53 0.6(4) . . . . ?
B3 C51 C52 C53 171.8(2) . . . . ?
F52 C52 C53 F53 -0.2(4) . . . . ?
C51 C52 C53 F53 179.8(2) . . . . ?
F52 C52 C53 C54 178.9(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
F53 C53 C54 F54 -0.2(4) . . . . ?
C52 C53 C54 F54 -179.3(2) . . . . ?
F53 C53 C54 C55 -179.7(2) . . . . ?
C52 C53 C54 C55 1.2(4) . . . . ?
F54 C54 C55 F55 -0.7(4) . . . . ?
C53 C54 C55 F55 178.8(2) . . . . ?
F54 C54 C55 C56 179.7(2) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
F55 C55 C56 F56 1.8(4) . . . . ?
C54 C55 C56 F56 -178.6(2) . . . . ?
F55 C55 C56 C51 -179.4(2) . . . . ?
C54 C55 C56 C51 0.2(4) . . . . ?
C52 C51 C56 F56 178.6(2) . . . . ?
B3 C51 C56 F56 6.5(3) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
B3 C51 C56 C55 -172.2(2) . . . . ?
C71 B3 C61 C66 17.8(4) . . . . ?
C81 B3 C61 C66 134.6(3) . . . . ?
C51 B3 C61 C66 -104.1(3) . . . . ?
C71 B3 C61 C62 -166.4(2) . . . . ?
C81 B3 C61 C62 -49.6(3) . . . . ?
C51 B3 C61 C62 71.7(3) . . . . ?
C66 C61 C62 F62 176.7(2) . . . . ?
B3 C61 C62 F62 0.4(3) . . . . ?
C66 C61 C62 C63 -4.7(4) . . . . ?
B3 C61 C62 C63 178.9(2) . . . . ?
F62 C62 C63 F63 2.5(4) . . . . ?
C61 C62 C63 F63 -176.1(2) . . . . ?
F62 C62 C63 C64 -178.7(2) . . . . ?
C61 C62 C63 C64 2.7(4) . . . . ?
F63 C63 C64 F64 -0.2(4) . . . . ?
C62 C63 C64 F64 -179.1(2) . . . . ?
F63 C63 C64 C65 179.7(3) . . . . ?
C62 C63 C64 C65 0.8(4) . . . . ?
F64 C64 C65 F65 -2.1(4) . . . . ?
C63 C64 C65 F65 178.0(3) . . . . ?
F64 C64 C65 C66 178.0(3) . . . . ?
C63 C64 C65 C66 -1.9(4) . . . . ?
F65 C65 C66 F66 -0.8(4) . . . . ?
C64 C65 C66 F66 179.0(2) . . . . ?
F65 C65 C66 C61 179.6(2) . . . . ?
C64 C65 C66 C61 -0.5(4) . . . . ?
C62 C61 C66 F66 -175.9(2) . . . . ?
B3 C61 C66 F66 0.0(4) . . . . ?
C62 C61 C66 C65 3.6(4) . . . . ?
B3 C61 C66 C65 179.6(3) . . . . ?
C81 B3 C71 C76 104.8(3) . . . . ?
C51 B3 C71 C76 -18.1(4) . . . . ?
C61 B3 C71 C76 -132.5(3) . . . . ?
C81 B3 C71 C72 -72.5(3) . . . . ?
C51 B3 C71 C72 164.5(2) . . . . ?
C61 B3 C71 C72 50.2(3) . . . . ?
C76 C71 C72 F72 -177.4(2) . . . . ?
B3 C71 C72 F72 0.3(4) . . . . ?
C76 C71 C72 C73 5.0(4) . . . . ?
B3 C71 C72 C73 -177.3(2) . . . . ?
F72 C72 C73 F73 -2.3(4) . . . . ?
C71 C72 C73 F73 175.5(2) . . . . ?
F72 C72 C73 C74 178.5(2) . . . . ?
C71 C72 C73 C74 -3.8(4) . . . . ?
F73 C73 C74 F74 2.7(4) . . . . ?
C72 C73 C74 F74 -178.1(2) . . . . ?
F73 C73 C74 C75 -179.1(2) . . . . ?
C72 C73 C74 C75 0.2(4) . . . . ?
F74 C74 C75 F75 1.1(4) . . . . ?
C73 C74 C75 F75 -177.2(2) . . . . ?
F74 C74 C75 C76 179.9(2) . . . . ?
C73 C74 C75 C76 1.7(4) . . . . ?
F75 C75 C76 F76 -1.4(4) . . . . ?
C74 C75 C76 F76 179.8(2) . . . . ?
F75 C75 C76 C71 178.7(2) . . . . ?
C74 C75 C76 C71 -0.1(4) . . . . ?
C72 C71 C76 F76 177.0(2) . . . . ?
B3 C71 C76 F76 -0.5(4) . . . . ?
C72 C71 C76 C75 -3.0(4) . . . . ?
B3 C71 C76 C75 179.5(2) . . . . ?
C71 B3 C81 C82 106.3(3) . . . . ?
C51 B3 C81 C82 -129.9(3) . . . . ?
C61 B3 C81 C82 -15.0(4) . . . . ?
C71 B3 C81 C86 -71.3(3) . . . . ?
C51 B3 C81 C86 52.5(3) . . . . ?
C61 B3 C81 C86 167.4(2) . . . . ?
C86 C81 C82 F82 175.7(2) . . . . ?
B3 C81 C82 F82 -2.0(4) . . . . ?
C86 C81 C82 C83 -3.9(4) . . . . ?
B3 C81 C82 C83 178.4(3) . . . . ?
F82 C82 C83 F83 0.9(4) . . . . ?
C81 C82 C83 F83 -179.5(3) . . . . ?
F82 C82 C83 C84 -178.5(2) . . . . ?
C81 C82 C83 C84 1.1(4) . . . . ?
F83 C83 C84 F84 0.0(4) . . . . ?
C82 C83 C84 F84 179.4(3) . . . . ?
F83 C83 C84 C85 -178.0(3) . . . . ?
C82 C83 C84 C85 1.4(4) . . . . ?
F84 C84 C85 F85 0.4(4) . . . . ?
C83 C84 C85 F85 178.4(2) . . . . ?
F84 C84 C85 C86 -178.9(2) . . . . ?
C83 C84 C85 C86 -0.9(4) . . . . ?
F85 C85 C86 F86 0.1(4) . . . . ?
C84 C85 C86 F86 179.4(2) . . . . ?
F85 C85 C86 C81 178.4(2) . . . . ?
C84 C85 C86 C81 -2.3(4) . . . . ?
C82 C81 C86 F86 -177.2(2) . . . . ?
B3 C81 C86 F86 0.7(4) . . . . ?
C82 C81 C86 C85 4.5(4) . . . . ?
B3 C81 C86 C85 -177.6(2) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051



