# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_1_1_rb20_104_1_80k
_database_code_depnum_ccdc_archive 'CCDC 2332601'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C14 H20 Fe N18, 2(B F4)
;
_chemical_formula_sum            'C14 H20 B2 F8 Fe N18'
_chemical_formula_weight         669.95

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'
N N 0.0061 0.0033 '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'

_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                   7.9876(3)
_cell_length_b                   8.6965(3)
_cell_length_c                   10.1798(3)
_cell_angle_alpha                90.210(3)
_cell_angle_beta                 91.318(3)
_cell_angle_gamma                110.791(3)
_cell_volume                     660.86(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(1)
_cell_measurement_reflns_used    4414
_cell_measurement_theta_min      3.4180
_cell_measurement_theta_max      35.7870

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            5551
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2685
_reflns_number_gt                2481
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.3519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2685
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.500000 0.000000 0.500000 0.00906(8) Uani 1 2 d S . P . .
N1 N 0.17858(17) -0.50737(15) 0.40453(12) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.22669(16) -0.43249(14) 0.28990(11) 0.0123(2) Uani 1 1 d . . . . .
N3 N 0.32155(15) -0.27562(14) 0.29879(11) 0.0125(2) Uani 1 1 d . . . . .
N4 N 0.33805(16) -0.24140(15) 0.42633(11) 0.0130(2) Uani 1 1 d . . . . .
N5 N 0.12101(16) 0.12220(15) 0.24496(12) 0.0166(3) Uani 1 1 d . . . . .
N6 N 0.27662(15) 0.24806(14) 0.24077(11) 0.0120(2) Uani 1 1 d . . . . .
N7 N 0.40021(16) 0.23885(14) 0.32378(11) 0.0123(2) Uani 1 1 d . . . . .
N8 N 0.32460(16) 0.09896(14) 0.38772(12) 0.0130(2) Uani 1 1 d . . . . .
C1 C 0.24979(19) -0.38350(17) 0.48862(14) 0.0147(3) Uani 1 1 d . . . . .
H1 H 0.240161 -0.393117 0.581305 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1560(2) 0.03131(18) 0.33841(15) 0.0164(3) Uani 1 1 d . . . . .
H2 H 0.071878 -0.069809 0.367278 0.020 Uiso 1 1 calc R U . . .
C3 C 0.18749(19) -0.52205(18) 0.16480(14) 0.0140(3) Uani 1 1 d . . . . .
H3A H 0.202874 -0.443399 0.092019 0.017 Uiso 1 1 calc R U . . .
H3B H 0.061400 -0.598455 0.162185 0.017 Uiso 1 1 calc R U . . .
C4 C 0.31078(19) -0.61859(17) 0.14637(14) 0.0140(3) Uani 1 1 d . . . . .
H4A H 0.293559 -0.665191 0.056064 0.017 Uiso 1 1 calc R U . . .
H4B H 0.436796 -0.543276 0.156883 0.017 Uiso 1 1 calc R U . . .
N9 N 0.66013(16) 0.03627(14) 0.32718(12) 0.0136(2) Uani 1 1 d . . . . .
C5 C 0.69861(18) 0.04138(17) 0.21971(14) 0.0126(3) Uani 1 1 d . . . . .
C6 C 0.74002(19) 0.04854(19) 0.07989(14) 0.0148(3) Uani 1 1 d . . . . .
H6A H 0.829310 -0.004426 0.065425 0.018 Uiso 1 1 calc R U . . .
H6B H 0.793817 0.165036 0.053729 0.018 Uiso 1 1 calc R U . . .
C7 C 0.57229(19) -0.03771(18) -0.00695(14) 0.0153(3) Uani 1 1 d . . . . .
H7A H 0.607436 -0.031667 -0.099957 0.018 Uiso 1 1 calc R U . . .
H7B H 0.522035 -0.155319 0.016730 0.018 Uiso 1 1 calc R U . . .
B1 B 0.8327(2) 0.6316(2) 0.18897(16) 0.0151(3) Uani 1 1 d . . . . .
F1 F 0.68940(11) 0.68751(11) 0.17249(9) 0.0202(2) Uani 1 1 d . . . . .
F2 F 0.90102(12) 0.66217(11) 0.31674(8) 0.0215(2) Uani 1 1 d . . . . .
F3 F 0.96633(12) 0.71343(12) 0.10087(9) 0.0224(2) Uani 1 1 d . . . . .
F4 F 0.77196(12) 0.46271(11) 0.16130(9) 0.0218(2) 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 N9 2.1568(12) 2_656 ?
Fe1 N9 2.1568(12) . ?
Fe1 N4 2.1584(12) 2_656 ?
Fe1 N4 2.1584(12) . ?
Fe1 N8 2.1907(12) 2_656 ?
Fe1 N8 2.1908(12) . ?
N1 C1 1.3238(19) . ?
N1 N2 1.3349(17) . ?
N2 N3 1.3060(17) . ?
N2 C3 1.4586(18) . ?
N3 N4 1.3240(16) . ?
N4 C1 1.3543(18) . ?
N5 C2 1.3258(19) . ?
N5 N6 1.3348(17) . ?
N6 N7 1.3089(16) . ?
N6 C4 1.4624(17) 1_565 ?
N7 N8 1.3307(16) . ?
N8 C2 1.3478(19) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.5179(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N9 C5 1.1399(18) . ?
C5 C6 1.4652(19) . ?
C6 C7 1.5382(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.526(3) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
B1 F2 1.3865(19) . ?
B1 F4 1.3992(19) . ?
B1 F3 1.3999(18) . ?
B1 F1 1.4000(18) . ?

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
N9 Fe1 N9 180.0 2_656 . ?
N9 Fe1 N4 89.29(4) 2_656 2_656 ?
N9 Fe1 N4 90.71(4) . 2_656 ?
N9 Fe1 N4 90.71(4) 2_656 . ?
N9 Fe1 N4 89.29(4) . . ?
N4 Fe1 N4 180.0 2_656 . ?
N9 Fe1 N8 87.08(4) 2_656 2_656 ?
N9 Fe1 N8 92.92(4) . 2_656 ?
N4 Fe1 N8 88.19(4) 2_656 2_656 ?
N4 Fe1 N8 91.81(4) . 2_656 ?
N9 Fe1 N8 92.92(4) 2_656 . ?
N9 Fe1 N8 87.08(4) . . ?
N4 Fe1 N8 91.81(4) 2_656 . ?
N4 Fe1 N8 88.19(4) . . ?
N8 Fe1 N8 180.0 2_656 . ?
C1 N1 N2 101.32(11) . . ?
N3 N2 N1 115.04(11) . . ?
N3 N2 C3 122.54(11) . . ?
N1 N2 C3 122.27(12) . . ?
N2 N3 N4 105.09(11) . . ?
N3 N4 C1 106.83(11) . . ?
N3 N4 Fe1 121.25(9) . . ?
C1 N4 Fe1 131.74(10) . . ?
C2 N5 N6 101.38(12) . . ?
N7 N6 N5 114.65(11) . . ?
N7 N6 C4 122.25(12) . 1_565 ?
N5 N6 C4 123.02(12) . 1_565 ?
N6 N7 N8 105.36(11) . . ?
N7 N8 C2 106.42(11) . . ?
N7 N8 Fe1 117.97(9) . . ?
C2 N8 Fe1 133.19(10) . . ?
N1 C1 N4 111.72(13) . . ?
N1 C1 H1 124.1 . . ?
N4 C1 H1 124.1 . . ?
N5 C2 N8 112.19(13) . . ?
N5 C2 H2 123.9 . . ?
N8 C2 H2 123.9 . . ?
N2 C3 C4 110.80(11) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N6 C4 C3 111.90(11) 1_545 . ?
N6 C4 H4A 109.2 1_545 . ?
C3 C4 H4A 109.2 . . ?
N6 C4 H4B 109.2 1_545 . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 N9 Fe1 160.91(11) . . ?
N9 C5 C6 177.34(14) . . ?
C5 C6 C7 112.02(12) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C7 C6 113.02(15) 2_655 . ?
C7 C7 H7A 109.0 2_655 . ?
C6 C7 H7A 109.0 . . ?
C7 C7 H7B 109.0 2_655 . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
F2 B1 F4 110.06(12) . . ?
F2 B1 F3 109.76(12) . . ?
F4 B1 F3 109.01(13) . . ?
F2 B1 F1 110.07(13) . . ?
F4 B1 F1 108.90(12) . . ?
F3 B1 F1 109.01(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.63(15) . . . . ?
C1 N1 N2 C3 176.25(12) . . . . ?
N1 N2 N3 N4 -0.41(15) . . . . ?
C3 N2 N3 N4 -176.02(11) . . . . ?
N2 N3 N4 C1 0.00(14) . . . . ?
N2 N3 N4 Fe1 175.64(8) . . . . ?
C2 N5 N6 N7 0.04(16) . . . . ?
C2 N5 N6 C4 176.79(12) . . . 1_565 ?
N5 N6 N7 N8 0.12(15) . . . . ?
C4 N6 N7 N8 -176.65(12) 1_565 . . . ?
N6 N7 N8 C2 -0.23(14) . . . . ?
N6 N7 N8 Fe1 164.46(8) . . . . ?
N2 N1 C1 N4 -0.61(15) . . . . ?
N3 N4 C1 N1 0.40(16) . . . . ?
Fe1 N4 C1 N1 -174.60(9) . . . . ?
N6 N5 C2 N8 -0.19(16) . . . . ?
N7 N8 C2 N5 0.27(16) . . . . ?
Fe1 N8 C2 N5 -161.07(10) . . . . ?
N3 N2 C3 C4 100.55(15) . . . . ?
N1 N2 C3 C4 -74.74(16) . . . . ?
N2 C3 C4 N6 66.90(15) . . . 1_545 ?
C5 C6 C7 C7 59.87(19) . . . 2_655 ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048

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

data_2_2_rb20_143_1f_1_300k
_database_code_depnum_ccdc_archive 'CCDC 2332604'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C22 H36 Fe N18, 2(B F4)
;
_chemical_formula_sum            'C22 H36 B2 F8 Fe N18'
_chemical_formula_weight         782.16

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                   9.0817(13)
_cell_length_b                   10.250(2)
_cell_length_c                   11.7285(19)
_cell_angle_alpha                110.127(13)
_cell_angle_beta                 99.834(13)
_cell_angle_gamma                113.172(13)
_cell_volume                     881.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(1)
_cell_measurement_reflns_used    3091
_cell_measurement_theta_min      3.3540
_cell_measurement_theta_max      29.5320

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             402
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            8921
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.335
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4549
_reflns_number_gt                3430
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+0.0688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     286
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_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 0.000000 0.000000 0.500000 0.03958(14) Uani 1 2 d S . P . .
N1 N -0.3253(3) -0.3145(3) 0.0996(2) 0.0755(7) Uani 1 1 d . . . . .
N2 N -0.2851(3) -0.1706(3) 0.1154(2) 0.0620(5) Uani 1 1 d . . . . .
N3 N -0.1933(3) -0.0610(2) 0.2328(2) 0.0594(5) Uani 1 1 d . . . . .
N4 N -0.1715(2) -0.1338(2) 0.30041(18) 0.0494(4) Uani 1 1 d . . . . .
C1 C -0.2524(4) -0.2879(3) 0.2173(3) 0.0661(7) Uani 1 1 d . . . . .
H1 H -0.256522 -0.367255 0.240193 0.079 Uiso 1 1 calc R U . . .
C2 C -0.3297(4) -0.1355(4) 0.0083(3) 0.0850(9) Uani 1 1 d . . . . .
H2A H -0.300334 -0.024337 0.042306 0.102 Uiso 1 1 calc R U . . .
H2B H -0.452183 -0.199875 -0.039243 0.102 Uiso 1 1 calc R U . . .
C3 C -0.2351(5) -0.1700(4) -0.0824(3) 0.0914(10) Uani 1 1 d . . . . .
H3B H -0.278211 -0.284130 -0.123764 0.110 Uiso 0.768(15) 1 calc R U P A 1
H3A H -0.265168 -0.141442 -0.150122 0.110 Uiso 0.768(15) 1 calc R U P A 1
H3C H -0.265862 -0.155842 -0.158896 0.110 Uiso 0.232(15) 1 calc R U P A 2
H3D H -0.237842 -0.271541 -0.105131 0.110 Uiso 0.232(15) 1 calc R U P A 2
C4 C -0.0437(6) -0.0899(6) -0.0264(5) 0.0683(17) Uani 0.768(15) 1 d . . P A 1
H4B H -0.002288 -0.132795 -0.093105 0.082 Uiso 0.768(15) 1 calc R U P A 1
H4A H -0.011383 -0.115090 0.043214 0.082 Uiso 0.768(15) 1 calc R U P A 1
C4A C -0.053(3) -0.012(3) 0.040(2) 0.107(8) Uani 0.232(15) 1 d . . P A 2
H4D H -0.068272 0.079563 0.080670 0.128 Uiso 0.232(15) 1 calc R U P A 2
H4C H -0.009218 -0.038402 0.104709 0.128 Uiso 0.232(15) 1 calc R U P A 2
N5 N 0.3276(3) -0.2021(3) 0.4083(2) 0.0651(6) Uani 1 1 d . . . . .
N6 N 0.2977(2) -0.1565(2) 0.3190(2) 0.0546(5) Uani 1 1 d . . . . .
N7 N 0.2066(3) -0.0856(2) 0.33444(19) 0.0526(4) Uani 1 1 d . . . . .
N8 N 0.1723(2) -0.0837(2) 0.43919(17) 0.0461(4) Uani 1 1 d . . . . .
C5 C 0.2477(3) -0.1545(3) 0.4824(3) 0.0586(6) Uani 1 1 d . . . . .
H5 H 0.244046 -0.168461 0.556282 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3498(4) -0.1949(4) 0.2064(3) 0.0723(7) Uani 1 1 d . . . . .
H6A H 0.468074 -0.171346 0.234460 0.087 Uiso 1 1 calc R U . . .
H6B H 0.342420 -0.129112 0.165219 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2382(4) -0.3679(3) 0.1094(3) 0.0714(7) Uani 1 1 d . . . . .
H7A H 0.282646 -0.390634 0.039733 0.086 Uiso 1 1 calc R U . . .
H7B H 0.245483 -0.432656 0.151748 0.086 Uiso 1 1 calc R U . . .
C8 C 0.0532(4) -0.4157(3) 0.0518(3) 0.0665(7) Uani 1 1 d . . . . .
H8B H 0.005876 -0.401434 0.120491 0.080 Uiso 1 1 calc R U . . .
H8A H 0.046209 -0.345507 0.015479 0.080 Uiso 1 1 calc R U . . .
N9 N 0.1204(2) 0.2040(2) 0.47118(19) 0.0520(4) Uani 1 1 d . . . . .
C9 C 0.1795(3) 0.3110(3) 0.4533(2) 0.0491(5) Uani 1 1 d . . . . .
C10 C 0.2640(3) 0.4493(3) 0.4329(3) 0.0610(6) Uani 1 1 d . . . . .
H10A H 0.271011 0.541353 0.500241 0.073 Uiso 0.597(11) 1 calc R U P B 3
H10B H 0.197244 0.431640 0.349773 0.073 Uiso 0.597(11) 1 calc R U P B 3
H10C H 0.209672 0.514661 0.453886 0.073 Uiso 0.403(11) 1 calc R U P B 4
H10D H 0.251996 0.415219 0.342163 0.073 Uiso 0.403(11) 1 calc R U P B 4
C11 C 0.4459(5) 0.4822(7) 0.4354(6) 0.0548(17) Uani 0.597(11) 1 d . . P B 3
H11A H 0.438941 0.389961 0.368320 0.066 Uiso 0.597(11) 1 calc R U P B 3
H11B H 0.498110 0.571923 0.417287 0.066 Uiso 0.597(11) 1 calc R U P B 3
C11A C 0.4563(8) 0.5489(8) 0.5184(10) 0.054(2) Uani 0.403(11) 1 d . . P B 4
H11D H 0.509464 0.643589 0.506688 0.065 Uiso 0.403(11) 1 calc R U P B 4
H11C H 0.468839 0.582107 0.609209 0.065 Uiso 0.403(11) 1 calc R U P B 4
B1 B 0.7526(8) 0.3032(7) 0.2406(6) 0.0728(16) Uani 0.708(4) 1 d D . P C 5
F1 F 0.7903(12) 0.2548(9) 0.1337(7) 0.188(4) Uani 0.708(4) 1 d D . P C 5
F2 F 0.8942(5) 0.3585(9) 0.3381(7) 0.208(3) Uani 0.708(4) 1 d D . P C 5
F3 F 0.6288(5) 0.1891(4) 0.2502(4) 0.1182(12) Uani 0.708(4) 1 d D . P C 5
F4 F 0.7171(10) 0.4189(8) 0.2462(8) 0.164(3) Uani 0.708(4) 1 d D . P C 5
B1A B 0.7950(18) 0.3464(17) 0.2397(13) 0.0728(16) Uani 0.292(4) 1 d D . P C 6
F1A F 0.7301(14) 0.2353(18) 0.1162(9) 0.107(4) Uani 0.292(4) 1 d D . P C 6
F2A F 0.9403(12) 0.4817(14) 0.2830(12) 0.184(6) Uani 0.292(4) 1 d D . P C 6
F3A F 0.8236(16) 0.3054(14) 0.3340(12) 0.1182(12) Uani 0.292(4) 1 d D . P C 6
F4A F 0.6829(11) 0.4003(13) 0.2474(9) 0.072(3) Uani 0.292(4) 1 d D . P C 6


_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 N9 2.1200(19) 2_556 ?
Fe1 N9 2.1200(19) . ?
Fe1 N4 2.1564(19) 2_556 ?
Fe1 N4 2.1564(19) . ?
Fe1 N8 2.1702(17) . ?
Fe1 N8 2.1702(17) 2_556 ?
N1 C1 1.306(4) . ?
N1 N2 1.307(3) . ?
N2 N3 1.288(3) . ?
N2 C2 1.457(4) . ?
N3 N4 1.302(3) . ?
N4 C1 1.329(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.512(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(6) . ?
C3 C4A 1.70(2) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C4 1.519(10) 2 ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C4A C4A 1.46(4) 2 ?
C4A H4D 0.9700 . ?
C4A H4C 0.9700 . ?
N5 C5 1.312(3) . ?
N5 N6 1.315(3) . ?
N6 N7 1.296(3) . ?
N6 C6 1.459(3) . ?
N7 N8 1.314(2) . ?
N8 C5 1.333(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.502(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.496(5) 2_545 ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
N9 C9 1.126(3) . ?
C9 C10 1.448(3) . ?
C10 C11 1.543(5) . ?
C10 C11A 1.547(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C11 1.492(10) 2_666 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11A C11A 1.504(15) 2_666 ?
C11A H11D 0.9700 . ?
C11A H11C 0.9700 . ?
B1 F3 1.321(6) . ?
B1 F2 1.327(7) . ?
B1 F4 1.331(7) . ?
B1 F1 1.337(7) . ?
B1A F2A 1.329(12) . ?
B1A F3A 1.333(12) . ?
B1A F1A 1.337(12) . ?
B1A F4A 1.337(13) . ?

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
N9 Fe1 N9 180.0 2_556 . ?
N9 Fe1 N4 90.46(8) 2_556 2_556 ?
N9 Fe1 N4 89.54(8) . 2_556 ?
N9 Fe1 N4 89.54(8) 2_556 . ?
N9 Fe1 N4 90.46(8) . . ?
N4 Fe1 N4 180.0 2_556 . ?
N9 Fe1 N8 88.47(7) 2_556 . ?
N9 Fe1 N8 91.53(7) . . ?
N4 Fe1 N8 91.68(7) 2_556 . ?
N4 Fe1 N8 88.32(7) . . ?
N9 Fe1 N8 91.53(7) 2_556 2_556 ?
N9 Fe1 N8 88.47(7) . 2_556 ?
N4 Fe1 N8 88.32(7) 2_556 2_556 ?
N4 Fe1 N8 91.68(7) . 2_556 ?
N8 Fe1 N8 180.00(10) . 2_556 ?
C1 N1 N2 101.8(2) . . ?
N3 N2 N1 114.1(2) . . ?
N3 N2 C2 122.7(2) . . ?
N1 N2 C2 123.0(2) . . ?
N2 N3 N4 106.1(2) . . ?
N3 N4 C1 106.1(2) . . ?
N3 N4 Fe1 120.57(14) . . ?
C1 N4 Fe1 132.68(18) . . ?
N1 C1 N4 111.9(2) . . ?
N1 C1 H1 124.0 . . ?
N4 C1 H1 124.0 . . ?
N2 C2 C3 110.5(3) . . ?
N2 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 118.2(3) . . ?
C2 C3 C4A 87.0(8) . . ?
C4 C3 H3B 107.8 . . ?
C2 C3 H3B 107.8 . . ?
C4 C3 H3A 107.8 . . ?
C2 C3 H3A 107.8 . . ?
H3B C3 H3A 107.1 . . ?
C2 C3 H3C 114.2 . . ?
C4A C3 H3C 114.2 . . ?
C2 C3 H3D 114.2 . . ?
C4A C3 H3D 114.2 . . ?
H3C C3 H3D 111.3 . . ?
C3 C4 C4 113.8(4) . 2 ?
C3 C4 H4B 108.8 . . ?
C4 C4 H4B 108.8 2 . ?
C3 C4 H4A 108.8 . . ?
C4 C4 H4A 108.8 2 . ?
H4B C4 H4A 107.7 . . ?
C4A C4A C3 97(2) 2 . ?
C4A C4A H4D 112.3 2 . ?
C3 C4A H4D 112.3 . . ?
C4A C4A H4C 112.3 2 . ?
C3 C4A H4C 112.3 . . ?
H4D C4A H4C 109.9 . . ?
C5 N5 N6 101.76(19) . . ?
N7 N6 N5 114.19(19) . . ?
N7 N6 C6 122.9(2) . . ?
N5 N6 C6 122.7(2) . . ?
N6 N7 N8 105.82(18) . . ?
N7 N8 C5 106.15(18) . . ?
N7 N8 Fe1 121.66(14) . . ?
C5 N8 Fe1 131.85(16) . . ?
N5 C5 N8 112.1(2) . . ?
N5 C5 H5 124.0 . . ?
N8 C5 H5 124.0 . . ?
N6 C6 C7 111.3(2) . . ?
N6 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N6 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 114.1(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C8 C7 113.5(3) 2_545 . ?
C8 C8 H8B 108.9 2_545 . ?
C7 C8 H8B 108.9 . . ?
C8 C8 H8A 108.9 2_545 . ?
C7 C8 H8A 108.9 . . ?
H8B C8 H8A 107.7 . . ?
C9 N9 Fe1 177.82(19) . . ?
N9 C9 C10 177.0(2) . . ?
C9 C10 C11 110.8(2) . . ?
C9 C10 C11A 110.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10C 109.5 . . ?
C11A C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C11A C10 H10D 109.5 . . ?
H10C C10 H10D 108.0 . . ?
C11 C11 C10 110.6(5) 2_666 . ?
C11 C11 H11A 109.5 2_666 . ?
C10 C11 H11A 109.5 . . ?
C11 C11 H11B 109.5 2_666 . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11A C11A C10 109.8(8) 2_666 . ?
C11A C11A H11D 109.7 2_666 . ?
C10 C11A H11D 109.7 . . ?
C11A C11A H11C 109.7 2_666 . ?
C10 C11A H11C 109.7 . . ?
H11D C11A H11C 108.2 . . ?
F3 B1 F2 106.7(5) . . ?
F3 B1 F4 111.4(6) . . ?
F2 B1 F4 110.8(7) . . ?
F3 B1 F1 114.8(6) . . ?
F2 B1 F1 104.8(7) . . ?
F4 B1 F1 108.1(6) . . ?
F2A B1A F3A 100.6(10) . . ?
F2A B1A F1A 120.9(14) . . ?
F3A B1A F1A 118.8(14) . . ?
F2A B1A F4A 100.9(11) . . ?
F3A B1A F4A 110.7(13) . . ?
F1A B1A F4A 103.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.4(3) . . . . ?
C1 N1 N2 C2 176.3(3) . . . . ?
N1 N2 N3 N4 -0.7(3) . . . . ?
C2 N2 N3 N4 -176.6(2) . . . . ?
N2 N3 N4 C1 0.6(3) . . . . ?
N2 N3 N4 Fe1 172.61(15) . . . . ?
N2 N1 C1 N4 0.0(3) . . . . ?
N3 N4 C1 N1 -0.4(3) . . . . ?
Fe1 N4 C1 N1 -171.00(18) . . . . ?
N3 N2 C2 C3 109.5(3) . . . . ?
N1 N2 C2 C3 -66.1(4) . . . . ?
N2 C2 C3 C4 -55.6(4) . . . . ?
N2 C2 C3 C4A -68.9(8) . . . . ?
C2 C3 C4 C4 -65.3(6) . . . 2 ?
C2 C3 C4A C4A -163(2) . . . 2 ?
C5 N5 N6 N7 0.1(3) . . . . ?
C5 N5 N6 C6 -174.8(2) . . . . ?
N5 N6 N7 N8 -0.3(3) . . . . ?
C6 N6 N7 N8 174.6(2) . . . . ?
N6 N7 N8 C5 0.4(2) . . . . ?
N6 N7 N8 Fe1 -173.60(14) . . . . ?
N6 N5 C5 N8 0.2(3) . . . . ?
N7 N8 C5 N5 -0.4(3) . . . . ?
Fe1 N8 C5 N5 172.75(17) . . . . ?
N7 N6 C6 C7 -101.1(3) . . . . ?
N5 N6 C6 C7 73.4(3) . . . . ?
N6 C6 C7 C8 63.1(3) . . . . ?
C6 C7 C8 C8 175.4(3) . . . 2_545 ?
C9 C10 C11 C11 -62.0(7) . . . 2_666 ?
C9 C10 C11A C11A 62.2(9) . . . 2_666 ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_1_2_rb20_104_1a_3_250k
_database_code_depnum_ccdc_archive 'CCDC 2332602'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C14 H20 Fe N18, 2(B F4)
;
_chemical_formula_sum            'C14 H20 B2 F8 Fe N18'
_chemical_formula_weight         669.95

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                   8.0729(6)
_cell_length_b                   8.7297(7)
_cell_length_c                   10.3033(6)
_cell_angle_alpha                89.886(6)
_cell_angle_beta                 91.310(5)
_cell_angle_gamma                111.316(7)
_cell_volume                     676.25(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    250(1)
_cell_measurement_reflns_used    2529
_cell_measurement_theta_min      3.4000
_cell_measurement_theta_max      35.6040

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            5635
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.181
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_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             2760
_reflns_number_gt                2448
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.0988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2760
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.500000 0.000000 0.500000 0.02463(13) Uani 1 2 d S . P . .
N1 N 0.1826(2) -0.5104(2) 0.41031(17) 0.0397(4) Uani 1 1 d . . . . .
N2 N 0.2295(2) -0.43658(19) 0.29687(15) 0.0309(4) Uani 1 1 d . . . . .
N3 N 0.3235(2) -0.27989(19) 0.30432(15) 0.0307(4) Uani 1 1 d . . . . .
N4 N 0.3411(2) -0.24465(19) 0.42989(15) 0.0304(3) Uani 1 1 d . . . . .
N5 N 0.1188(2) 0.1181(2) 0.25103(19) 0.0436(4) Uani 1 1 d . . . . .
N6 N 0.2723(2) 0.24300(19) 0.24538(15) 0.0301(3) Uani 1 1 d . . . . .
N7 N 0.3956(2) 0.2339(2) 0.32562(15) 0.0320(4) Uani 1 1 d . . . . .
N8 N 0.3215(2) 0.09379(19) 0.38907(15) 0.0317(4) Uani 1 1 d . . . . .
C1 C 0.2546(3) -0.3861(2) 0.49186(19) 0.0372(5) Uani 1 1 d . . . . .
H1 H 0.246360 -0.395417 0.582599 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1547(3) 0.0271(3) 0.3422(2) 0.0416(5) Uani 1 1 d . . . . .
H2 H 0.072159 -0.073428 0.370756 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1858(3) -0.5262(2) 0.17385(18) 0.0348(4) Uani 1 1 d . . . . .
H3A H 0.199452 -0.448428 0.102531 0.042 Uiso 1 1 calc R U . . .
H3B H 0.061518 -0.601728 0.173556 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3054(3) -0.6224(3) 0.15314(18) 0.0355(4) Uani 1 1 d . . . . .
H4A H 0.286338 -0.667289 0.064609 0.043 Uiso 1 1 calc R U . . .
H4B H 0.429839 -0.548094 0.162212 0.043 Uiso 1 1 calc R U . . .
N9 N 0.6558(2) 0.0390(2) 0.32603(15) 0.0329(4) Uani 1 1 d . . . . .
C5 C 0.6935(2) 0.0456(2) 0.22024(18) 0.0298(4) Uani 1 1 d . . . . .
C6 C 0.7358(3) 0.0551(3) 0.08293(18) 0.0373(5) Uani 1 1 d . . . . .
H6A H 0.826778 0.007268 0.069635 0.045 Uiso 0.846(11) 1 calc R U P A 1
H6B H 0.785717 0.170904 0.057614 0.045 Uiso 0.846(11) 1 calc R U P A 1
H6C H 0.757598 -0.043839 0.057234 0.045 Uiso 0.154(11) 1 calc R U P A 2
H6D H 0.844586 0.150460 0.068614 0.045 Uiso 0.154(11) 1 calc R U P A 2
C7 C 0.5734(3) -0.0347(5) -0.0048(2) 0.0335(9) Uani 0.846(11) 1 d . . P A 1
H7A H 0.611284 -0.027444 -0.095085 0.040 Uiso 0.846(11) 1 calc R U P A 1
H7B H 0.525923 -0.151244 0.018652 0.040 Uiso 0.846(11) 1 calc R U P A 1
C7A C 0.583(2) 0.070(3) -0.0018(13) 0.042(6) Uani 0.154(11) 1 d . . P A 2
H7D H 0.559715 0.167896 0.026680 0.051 Uiso 0.154(11) 1 calc R U P A 2
H7C H 0.621063 0.088413 -0.091877 0.051 Uiso 0.154(11) 1 calc R U P A 2
B1 B 0.8316(3) 0.6305(3) 0.1832(2) 0.0384(5) Uani 1 1 d . . . . .
F1 F 0.6923(2) 0.6848(2) 0.16750(16) 0.0643(4) Uani 1 1 d . . . . .
F2 F 0.9000(2) 0.6566(2) 0.30753(14) 0.0672(4) Uani 1 1 d . . . . .
F3 F 0.9641(2) 0.7116(2) 0.09798(15) 0.0688(5) Uani 1 1 d . . . . .
F4 F 0.7695(2) 0.46445(18) 0.15515(17) 0.0672(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 N9 2.1680(15) 2_656 ?
Fe1 N4 2.1680(15) . ?
Fe1 N9 2.1681(15) . ?
Fe1 N4 2.1681(15) 2_656 ?
Fe1 N8 2.1983(16) 2_656 ?
Fe1 N8 2.1983(16) . ?
N1 C1 1.320(3) . ?
N1 N2 1.328(2) . ?
N2 N3 1.302(2) . ?
N2 C3 1.458(2) . ?
N3 N4 1.323(2) . ?
N4 C1 1.346(2) . ?
N5 C2 1.323(3) . ?
N5 N6 1.323(2) . ?
N6 N7 1.303(2) . ?
N6 C4 1.461(2) 1_565 ?
N7 N8 1.328(2) . ?
N8 C2 1.337(3) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
N9 C5 1.134(2) . ?
C5 C6 1.458(2) . ?
C6 C7 1.533(3) . ?
C6 C7A 1.543(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C7 C7 1.520(6) 2_655 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7A C7A 1.45(4) 2_655 ?
C7A H7D 0.9800 . ?
C7A H7C 0.9800 . ?
B1 F2 1.369(3) . ?
B1 F1 1.376(3) . ?
B1 F4 1.380(3) . ?
B1 F3 1.381(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
N9 Fe1 N4 90.79(6) 2_656 . ?
N9 Fe1 N9 180.0 2_656 . ?
N4 Fe1 N9 89.20(6) . . ?
N9 Fe1 N4 89.21(6) 2_656 2_656 ?
N4 Fe1 N4 180.00(8) . 2_656 ?
N9 Fe1 N4 90.80(6) . 2_656 ?
N9 Fe1 N8 86.53(6) 2_656 2_656 ?
N4 Fe1 N8 91.62(6) . 2_656 ?
N9 Fe1 N8 93.47(6) . 2_656 ?
N4 Fe1 N8 88.38(6) 2_656 2_656 ?
N9 Fe1 N8 93.47(6) 2_656 . ?
N4 Fe1 N8 88.38(6) . . ?
N9 Fe1 N8 86.53(6) . . ?
N4 Fe1 N8 91.62(6) 2_656 . ?
N8 Fe1 N8 180.0 2_656 . ?
C1 N1 N2 101.23(16) . . ?
N3 N2 N1 114.95(16) . . ?
N3 N2 C3 122.67(16) . . ?
N1 N2 C3 122.33(16) . . ?
N2 N3 N4 105.25(14) . . ?
N3 N4 C1 106.46(15) . . ?
N3 N4 Fe1 121.20(12) . . ?
C1 N4 Fe1 132.22(13) . . ?
C2 N5 N6 101.28(17) . . ?
N7 N6 N5 114.68(15) . . ?
N7 N6 C4 122.08(16) . 1_565 ?
N5 N6 C4 123.18(16) . 1_565 ?
N6 N7 N8 105.46(15) . . ?
N7 N8 C2 106.04(16) . . ?
N7 N8 Fe1 117.31(12) . . ?
C2 N8 Fe1 134.53(14) . . ?
N1 C1 N4 112.10(18) . . ?
N1 C1 H1 124.0 . . ?
N4 C1 H1 123.9 . . ?
N5 C2 N8 112.53(19) . . ?
N5 C2 H2 123.7 . . ?
N8 C2 H2 123.7 . . ?
N2 C3 C4 110.79(16) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N6 C4 C3 112.18(16) 1_545 . ?
N6 C4 H4A 109.2 1_545 . ?
C3 C4 H4A 109.2 . . ?
N6 C4 H4B 109.2 1_545 . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 N9 Fe1 161.76(15) . . ?
N9 C5 C6 177.8(2) . . ?
C5 C6 C7 112.93(17) . . ?
C5 C6 C7A 111.1(6) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6C 109.4 . . ?
C7A C6 H6C 109.4 . . ?
C5 C6 H6D 109.4 . . ?
C7A C6 H6D 109.4 . . ?
H6C C6 H6D 108.0 . . ?
C7 C7 C6 113.2(4) 2_655 . ?
C7 C7 H7A 108.9 2_655 . ?
C6 C7 H7A 108.9 . . ?
C7 C7 H7B 108.9 2_655 . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C7A C7A C6 115(2) 2_655 . ?
C7A C7A H7D 108.6 2_655 . ?
C6 C7A H7D 108.6 . . ?
C7A C7A H7C 108.6 2_655 . ?
C6 C7A H7C 108.6 . . ?
H7D C7A H7C 107.5 . . ?
F2 B1 F1 111.4(2) . . ?
F2 B1 F4 109.50(19) . . ?
F1 B1 F4 108.2(2) . . ?
F2 B1 F3 109.2(2) . . ?
F1 B1 F3 109.67(19) . . ?
F4 B1 F3 108.9(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
C1 N1 N2 N3 0.3(2) . . . . ?
C1 N1 N2 C3 177.60(18) . . . . ?
N1 N2 N3 N4 -0.3(2) . . . . ?
C3 N2 N3 N4 -177.56(16) . . . . ?
N2 N3 N4 C1 0.1(2) . . . . ?
N2 N3 N4 Fe1 176.63(11) . . . . ?
C2 N5 N6 N7 -0.3(2) . . . . ?
C2 N5 N6 C4 177.18(18) . . . 1_565 ?
N5 N6 N7 N8 0.4(2) . . . . ?
C4 N6 N7 N8 -177.08(16) 1_565 . . . ?
N6 N7 N8 C2 -0.3(2) . . . . ?
N6 N7 N8 Fe1 165.52(11) . . . . ?
N2 N1 C1 N4 -0.2(2) . . . . ?
N3 N4 C1 N1 0.1(2) . . . . ?
Fe1 N4 C1 N1 -175.92(14) . . . . ?
N6 N5 C2 N8 0.0(2) . . . . ?
N7 N8 C2 N5 0.2(2) . . . . ?
Fe1 N8 C2 N5 -162.07(15) . . . . ?
N3 N2 C3 C4 101.3(2) . . . . ?
N1 N2 C3 C4 -75.8(2) . . . . ?
N2 C3 C4 N6 67.6(2) . . . 1_545 ?
C5 C6 C7 C7 60.8(4) . . . 2_655 ?
C5 C6 C7A C7A -64(2) . . . 2_655 ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_3_2_99a2mo_5_200
_database_code_depnum_ccdc_archive 'CCDC 2332606'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H80 Fe4 N80, 4(C5 H6 N2), 8(B F4)'
_chemical_formula_sum            'C84 H104 B8 F32 Fe4 N88'
_chemical_formula_weight         3264.43

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                   19.0780(4)
_cell_length_b                   19.7385(3)
_cell_length_c                   19.8266(3)
_cell_angle_alpha                90.0320(10)
_cell_angle_beta                 104.745(2)
_cell_angle_gamma                103.643(2)
_cell_volume                     7001.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    23105
_cell_measurement_theta_min      1.8440
_cell_measurement_theta_max      29.1750
_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  40.00   0.50   15.00    --    0.06  36.00 -46.54   50
  2  ω     15.00  40.00   0.50   15.00    --    0.06  35.00  61.28   50
  3  ω    -48.00  19.00   0.50   15.00    --   -8.00 -14.00 106.32  134
  4  ω    -51.00 -26.00   0.50   15.00    --  -16.00 145.00-159.19   50
  5  ω    -50.00 -25.00   0.50   15.00    --  -16.00 143.00 -27.96   50
  6  ω    -36.00  -9.00   0.50   15.00    --  -20.00 116.00  46.95   54
  7  ω    -41.00 -15.00   0.50   15.00    --  -20.00 123.00 -86.90   52
  8  ω    -40.00 -14.00   0.50   15.00    --  -20.00 121.00 -49.86   52
  9  ω    -19.00   7.00   0.50   15.00    --  -32.00  32.00 -67.73   52
 10  ω    -17.00  10.00   0.50   15.00    --  -32.00  36.00 -30.38   54
 11  ω     -4.00  23.00   0.50   15.00    --   36.00 -33.00-131.34   54
 12  ω     -6.00  22.00   0.50   15.00    --   36.00 -34.00  27.86   56
;

_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            79839
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             28534
_reflns_number_gt                19801
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0859P)²+37.4392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28534
_refine_ls_number_parameters     2154
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.2531
_refine_ls_wR_factor_gt          0.2338
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.25452(4) 0.80085(4) 0.19195(4) 0.02352(18) Uani 1 1 d . . . . .
Fe2 Fe 0.25370(4) 0.81167(4) 0.69322(4) 0.02378(18) Uani 1 1 d . . . . .
Fe3 Fe 0.24323(5) 0.30492(4) 0.69229(4) 0.02498(18) Uani 1 1 d . . . . .
Fe4 Fe 0.24212(4) 0.30383(4) 1.19429(4) 0.02444(18) Uani 1 1 d . . . . .
C1 C 0.2726(4) 0.8892(3) 0.0602(3) 0.0340(13) Uani 1 1 d . . . . .
H1 H 0.321762 0.915490 0.082430 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2349(4) 0.8823(3) -0.1701(3) 0.0329(13) Uani 1 1 d . . . . .
H2 H 0.182237 0.874367 -0.187195 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2511(4) 0.9462(3) -0.0550(3) 0.0371(15) Uani 1 1 d . . . . .
H3A H 0.291458 0.986850 -0.031280 0.044 Uiso 1 1 calc R U . . .
H3B H 0.206274 0.963205 -0.076827 0.044 Uiso 1 1 calc R U . . .
N1 N 0.2342(3) 0.8963(3) -0.0038(3) 0.0317(11) Uani 1 1 d . . . . .
N2 N 0.1680(4) 0.8502(4) -0.0158(3) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.1676(4) 0.8166(4) 0.0384(3) 0.0599(19) Uani 1 1 d . . . . .
N4 N 0.2321(3) 0.8401(2) 0.0880(2) 0.0288(10) Uani 1 1 d . . . . .
N5 N 0.2748(3) 0.9136(3) -0.1091(3) 0.0327(11) Uani 1 1 d . . . . .
N6 N 0.3475(3) 0.9161(3) -0.1038(3) 0.0502(15) Uani 1 1 d . . . . .
N7 N 0.3491(3) 0.8863(3) -0.1606(3) 0.0468(14) Uani 1 1 d . . . . .
N8 N 0.2788(3) 0.8639(3) -0.2036(3) 0.0310(11) Uani 1 1 d . . . . .
C4 C 0.2274(3) 0.6580(3) 0.1014(3) 0.0312(13) Uani 1 1 d . . . . .
H4 H 0.177027 0.656115 0.077269 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2618(3) 0.4482(3) 0.1206(3) 0.0310(13) Uani 1 1 d . . . . .
H5 H 0.314797 0.457888 0.133795 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2432(4) 0.5497(3) 0.0452(3) 0.0396(16) Uani 1 1 d . . . . .
H6A H 0.200815 0.553446 0.005603 0.047 Uiso 1 1 calc R U . . .
H6B H 0.285578 0.546371 0.026153 0.047 Uiso 1 1 calc R U . . .
N9 N 0.2651(3) 0.6121(2) 0.0936(3) 0.0305(11) Uani 1 1 d . . . . .
N10 N 0.3343(4) 0.6327(3) 0.1346(4) 0.0585(19) Uani 1 1 d . . . . .
N11 N 0.3377(3) 0.6895(3) 0.1679(3) 0.0528(17) Uani 1 1 d . . . . .
N12 N 0.2714(3) 0.7070(2) 0.1483(3) 0.0309(11) Uani 1 1 d . . . . .
N13 N 0.2214(3) 0.4869(2) 0.0818(2) 0.0303(11) Uani 1 1 d . . . . .
N14 N 0.1479(3) 0.4560(3) 0.0739(3) 0.0437(14) Uani 1 1 d . . . . .
N15 N 0.1460(3) 0.4003(3) 0.1075(3) 0.0405(13) Uani 1 1 d . . . . .
N16 N 0.2165(3) 0.3941(2) 0.1377(2) 0.0286(10) Uani 1 1 d . . . . .
C7 C 0.2773(3) 0.9487(3) 0.2717(3) 0.0302(12) Uani 1 1 d . . . . .
H7 H 0.330336 0.959087 0.285662 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2262(3) 1.1569(3) 0.2684(3) 0.0329(13) Uani 1 1 d . . . . .
H8 H 0.174354 1.148692 0.265367 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2556(4) 1.0520(3) 0.3331(3) 0.0315(13) Uani 1 1 d . . . . .
H9B H 0.214212 1.052773 0.354537 0.038 Uiso 1 1 calc R U . . .
H9A H 0.300513 1.051588 0.371180 0.038 Uiso 1 1 calc R U . . .
N17 N 0.2355(3) 0.9881(2) 0.2872(3) 0.0299(11) Uani 1 1 d . . . . .
N18 N 0.1635(3) 0.9564(3) 0.2583(4) 0.0514(16) Uani 1 1 d . . . . .
N19 N 0.1622(3) 0.8991(3) 0.2265(4) 0.0518(16) Uani 1 1 d . . . . .
N20 N 0.2329(3) 0.8926(2) 0.2337(3) 0.0296(10) Uani 1 1 d . . . . .
N21 N 0.2705(3) 1.1150(2) 0.2955(3) 0.0325(11) Uani 1 1 d . . . . .
N22 N 0.3394(3) 1.1445(3) 0.2914(4) 0.0547(17) Uani 1 1 d . . . . .
N23 N 0.3375(3) 1.2011(3) 0.2612(4) 0.0544(17) Uani 1 1 d . . . . .
N24 N 0.2668(3) 1.2114(2) 0.2467(3) 0.0302(11) Uani 1 1 d . . . . .
C10 C 0.2325(4) 0.7198(3) 0.3287(3) 0.0338(13) Uani 1 1 d . . . . .
H10 H 0.180034 0.702660 0.310972 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2717(3) 0.7351(3) 0.5597(3) 0.0313(13) Uani 1 1 d . . . . .
H11 H 0.322058 0.734022 0.580585 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2499(4) 0.6664(3) 0.4449(3) 0.0407(16) Uani 1 1 d . . . . .
H12A H 0.291430 0.645760 0.468911 0.049 Uiso 1 1 calc R U . . .
H12B H 0.205914 0.627704 0.424107 0.049 Uiso 1 1 calc R U . . .
N25 N 0.2713(3) 0.7082(3) 0.3899(3) 0.0360(12) Uani 1 1 d . . . . .
N26 N 0.3434(4) 0.7395(4) 0.3958(3) 0.0618(19) Uani 1 1 d . . . . .
N27 N 0.3465(3) 0.7705(4) 0.3400(3) 0.0583(18) Uani 1 1 d . . . . .
N28 N 0.2769(3) 0.7588(3) 0.2952(3) 0.0312(11) Uani 1 1 d . . . . .
N29 N 0.2319(3) 0.7085(3) 0.4961(3) 0.0336(11) Uani 1 1 d . . . . .
N30 N 0.1637(4) 0.7202(4) 0.4853(3) 0.0570(17) Uani 1 1 d . . . . .
N31 N 0.1629(3) 0.7532(4) 0.5409(3) 0.0525(16) Uani 1 1 d . . . . .
N32 N 0.2298(3) 0.7629(2) 0.5889(3) 0.0291(10) Uani 1 1 d . . . . .
C13 C 0.0744(4) 0.7290(3) 0.1603(3) 0.0343(13) Uani 1 1 d . . . . .
C14 C -0.0063(4) 0.7044(4) 0.1394(4) 0.0478(17) Uani 1 1 d . . . . .
H14A H -0.028743 0.744656 0.127376 0.057 Uiso 1 1 calc R U . . .
H14B H -0.023719 0.682666 0.179097 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0324(4) 0.6514(4) 0.0768(4) 0.058(2) Uani 1 1 d . . . . .
H15B H -0.087299 0.642994 0.058522 0.069 Uiso 1 1 calc R U . . .
H15A H -0.009368 0.671172 0.039450 0.069 Uiso 1 1 calc R U . . .
C16 C -0.0128(5) 0.5826(4) 0.0945(5) 0.062(2) Uani 1 1 d . . . . .
H16A H -0.025472 0.552310 0.051109 0.075 Uiso 1 1 calc R U . . .
H16B H 0.041680 0.590951 0.115746 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0533(5) 0.5472(4) 0.1431(6) 0.069(2) Uani 1 1 d . . . . .
N33 N 0.1370(3) 0.7484(3) 0.1743(3) 0.0360(12) Uani 1 1 d . . . . .
N34 N -0.0858(5) 0.5235(5) 0.1814(6) 0.100(3) Uani 1 1 d . . . . .
C18 C 0.4348(4) 0.8748(4) 0.2174(4) 0.0420(15) Uani 1 1 d . . . . .
C19 C 0.5148(5) 0.8998(5) 0.2247(5) 0.076(3) Uani 1 1 d . . . . .
H19A H 0.536391 0.931628 0.267424 0.091 Uiso 0.76(3) 1 calc R U P A 1
H19B H 0.537320 0.859204 0.232539 0.091 Uiso 0.76(3) 1 calc R U P A 1
H19C H 0.541815 0.862672 0.237639 0.091 Uiso 0.24(3) 1 calc R U P A 2
H19D H 0.537786 0.940699 0.258764 0.091 Uiso 0.24(3) 1 calc R U P A 2
C20 C 0.5380(11) 0.9358(9) 0.1679(13) 0.079(6) Uani 0.76(3) 1 d . . P A 1
H20B H 0.593250 0.950322 0.179963 0.095 Uiso 0.76(3) 1 calc R U P A 1
H20A H 0.518910 0.978499 0.161311 0.095 Uiso 0.76(3) 1 calc R U P A 1
C21 C 0.5091(13) 0.8896(13) 0.0989(10) 0.091(7) Uani 0.76(3) 1 d . . P A 1
H21A H 0.453898 0.875177 0.087460 0.110 Uiso 0.76(3) 1 calc R U P A 1
H21B H 0.522994 0.917944 0.061036 0.110 Uiso 0.76(3) 1 calc R U P A 1
C20A C 0.509(4) 0.925(3) 0.128(4) 0.079(6) Uani 0.24(3) 1 d . . P A 2
H20C H 0.479706 0.960606 0.117061 0.095 Uiso 0.24(3) 1 calc R U P A 2
H20D H 0.560293 0.946191 0.123872 0.095 Uiso 0.24(3) 1 calc R U P A 2
C21A C 0.473(4) 0.860(4) 0.075(4) 0.091(7) Uani 0.24(3) 1 d . . P A 2
H21C H 0.425186 0.832391 0.082454 0.110 Uiso 0.24(3) 1 calc R U P A 2
H21D H 0.465490 0.872836 0.025771 0.110 Uiso 0.24(3) 1 calc R U P A 2
C22 C 0.5382(7) 0.8259(8) 0.1003(6) 0.097(4) Uani 1 1 d . . . . .
N35 N 0.3718(3) 0.8537(3) 0.2086(3) 0.0361(12) Uani 1 1 d . . . . .
N36 N 0.5647(6) 0.7809(6) 0.1057(6) 0.113(4) Uani 1 1 d . . . . .
C23 C 0.2803(4) 0.6758(3) 0.7737(3) 0.0346(14) Uani 1 1 d . . . . .
H23 H 0.333284 0.690255 0.785177 0.042 Uiso 1 1 calc R U . B 3
C24 C 0.2327(3) 0.4448(3) 0.7681(3) 0.0305(13) Uani 1 1 d . . . . .
H24 H 0.181534 0.428630 0.767662 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2643(4) 0.5630(3) 0.8347(3) 0.0365(14) Uani 1 1 d . . . . .
H25B H 0.310819 0.584070 0.870993 0.044 Uiso 1 1 calc R U . . .
H25A H 0.225112 0.542948 0.858522 0.044 Uiso 1 1 calc R U . . .
N37 N 0.2413(3) 0.6176(3) 0.7905(3) 0.0352(12) Uani 1 1 d . . . . .
N38 N 0.187(5) 0.602(4) 0.748(6) 0.071(4) Uani 0.12(4) 1 d . . P C 3
N39 N 0.146(5) 0.675(5) 0.719(6) 0.064(3) Uani 0.12(4) 1 d . . P C 3
N38A N 0.1671(7) 0.6170(6) 0.7664(8) 0.071(4) Uani 0.88(4) 1 d . . P C 4
N39A N 0.1674(8) 0.6724(6) 0.7358(9) 0.064(3) Uani 0.88(4) 1 d . . P C 4
N40 N 0.2345(3) 0.7111(2) 0.7385(3) 0.0299(11) Uani 1 1 d . . . . .
N41 N 0.2770(3) 0.5072(2) 0.7947(3) 0.0327(11) Uani 1 1 d . . . . .
N42 N 0.3440(4) 0.5099(3) 0.7850(5) 0.070(2) Uani 1 1 d . . . . .
N43 N 0.3421(4) 0.4520(3) 0.7549(4) 0.0623(19) Uani 1 1 d . . . . .
N44 N 0.2716(3) 0.4099(2) 0.7427(3) 0.0311(11) Uani 1 1 d . . . . .
C26 C 0.2276(3) 0.9418(3) 0.6048(3) 0.0300(12) Uani 1 1 d . . . . .
H26 H 0.177107 0.920252 0.581541 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2612(4) 1.1690(3) 0.6198(4) 0.0380(15) Uani 1 1 d . . . . .
H27 H 0.314160 1.183878 0.631289 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2421(5) 1.0570(3) 0.5466(4) 0.0424(16) Uani 1 1 d . . . . .
H28A H 0.199712 1.033445 0.507212 0.051 Uiso 1 1 calc R U . . .
H28B H 0.284264 1.079666 0.527365 0.051 Uiso 1 1 calc R U . . .
N45 N 0.2644(3) 1.0055(2) 0.5951(3) 0.0328(11) Uani 1 1 d . . . . .
N46 N 0.3339(4) 1.0168(3) 0.6375(4) 0.067(2) Uani 1 1 d . . . . .
N47 N 0.3373(4) 0.9612(3) 0.6707(4) 0.063(2) Uani 1 1 d . . . . .
N48 N 0.2719(3) 0.9135(2) 0.6513(3) 0.0304(11) Uani 1 1 d . . . . .
N49 N 0.2198(3) 1.1104(3) 0.5832(3) 0.0349(12) Uani 1 1 d . . . . .
N50 N 0.1474(3) 1.1072(3) 0.5775(4) 0.0537(17) Uani 1 1 d . . . . .
N51 N 0.1462(3) 1.1627(3) 0.6101(4) 0.0506(15) Uani 1 1 d . . . . .
N52 N 0.2168(3) 1.2023(2) 0.6372(3) 0.0310(11) Uani 1 1 d . . . . .
C29 C 0.0741(4) 0.8010(3) 0.6620(3) 0.0359(14) Uani 1 1 d . . . . .
C30 C -0.0072(4) 0.7879(4) 0.6383(5) 0.055(2) Uani 1 1 d . . . . .
H30A H -0.026381 0.801822 0.676763 0.066 Uiso 1 1 calc R U . . .
H30B H -0.028794 0.737251 0.626641 0.066 Uiso 1 1 calc R U . . .
C31 C -0.0324(5) 0.8275(6) 0.5751(5) 0.073(3) Uani 1 1 d . . . . .
H31A H -0.087186 0.810763 0.556332 0.087 Uiso 1 1 calc R U . . .
H31B H -0.008802 0.817252 0.538419 0.087 Uiso 1 1 calc R U . . .
C32 C -0.0125(6) 0.9070(6) 0.5914(6) 0.084(3) Uani 1 1 d . . . . .
H32A H 0.041921 0.923531 0.612900 0.101 Uiso 1 1 calc R U . . .
H32B H -0.024730 0.930423 0.547340 0.101 Uiso 1 1 calc R U . . .
C33 C -0.0530(6) 0.9257(6) 0.6387(6) 0.085(3) Uani 1 1 d . . . . .
N53 N 0.1367(3) 0.8107(3) 0.6773(3) 0.0362(12) Uani 1 1 d . . . . .
N54 N -0.0867(6) 0.9359(5) 0.6756(6) 0.104(3) Uani 1 1 d . . . . .
C34 C 0.4309(4) 0.8152(5) 0.7316(4) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.5090(6) 0.8121(9) 0.7561(6) 0.056(4) Uani 0.73(3) 1 d . . P D 5
H35A H 0.532672 0.817483 0.716711 0.067 Uiso 0.73(3) 1 calc R U P D 5
H35B H 0.512261 0.766562 0.775740 0.067 Uiso 0.73(3) 1 calc R U P D 5
C36 C 0.5478(8) 0.8698(9) 0.8106(8) 0.065(5) Uani 0.73(3) 1 d . . P D 5
H36A H 0.534483 0.913460 0.793729 0.078 Uiso 0.73(3) 1 calc R U P D 5
H36B H 0.602527 0.876999 0.818431 0.078 Uiso 0.73(3) 1 calc R U P D 5
C35A C 0.5155(13) 0.862(2) 0.764(2) 0.049(10) Uani 0.27(3) 1 d . . P D 6
H35C H 0.546911 0.860327 0.731951 0.059 Uiso 0.27(3) 1 calc R U P D 6
H35D H 0.515550 0.910896 0.774221 0.059 Uiso 0.27(3) 1 calc R U P D 6
C36A C 0.5456(14) 0.8267(16) 0.8353(15) 0.041(8) Uani 0.27(3) 1 d . . P D 6
H36C H 0.524156 0.775550 0.829688 0.049 Uiso 0.27(3) 1 calc R U P D 6
H36D H 0.600740 0.835348 0.846544 0.049 Uiso 0.27(3) 1 calc R U P D 6
C37 C 0.5260(5) 0.8539(5) 0.8857(5) 0.068(3) Uani 1 1 d . . . . .
H37A H 0.471158 0.838867 0.878307 0.082 Uiso 0.73(3) 1 calc R U P D 5
H37B H 0.548950 0.817227 0.909254 0.082 Uiso 0.73(3) 1 calc R U P D 5
H37C H 0.526872 0.818594 0.921118 0.082 Uiso 0.27(3) 1 calc R U P D 6
H37D H 0.472577 0.852730 0.865640 0.082 Uiso 0.27(3) 1 calc R U P D 6
C38 C 0.5556(6) 0.9185(7) 0.9251(6) 0.084(3) Uani 1 1 d . . . . .
N55 N 0.3689(3) 0.8098(3) 0.7117(3) 0.0374(12) Uani 1 1 d . . . . .
N56 N 0.5761(12) 0.9763(10) 0.9494(14) 0.107(7) Uani 0.73(3) 1 d . . P D 5
N56A N 0.599(3) 0.943(4) 0.976(3) 0.12(2) Uani 0.27(3) 1 d . . P D 6
C39 C 0.2227(4) 0.3726(3) 0.5467(3) 0.0325(13) Uani 1 1 d . . . . .
H39 H 0.169861 0.362497 0.538067 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2580(4) 0.3901(3) 0.3365(3) 0.0388(15) Uani 1 1 d . . . . .
H40 H 0.307902 0.415287 0.339810 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2384(4) 0.4430(3) 0.4430(3) 0.0370(15) Uani 1 1 d . . . . .
H41A H 0.194497 0.460547 0.445447 0.044 Uiso 1 1 calc R U . . .
H41B H 0.279160 0.483678 0.440131 0.044 Uiso 1 1 calc R U . . .
N57 N 0.2623(3) 0.4072(3) 0.5061(3) 0.0351(12) Uani 1 1 d . . . . .
N58 N 0.3352(3) 0.4118(4) 0.5358(3) 0.0527(16) Uani 1 1 d . . . . .
N59 N 0.3383(3) 0.3795(3) 0.5919(3) 0.0487(15) Uani 1 1 d . . . . .
N60 N 0.2688(3) 0.3547(2) 0.6010(3) 0.0311(11) Uani 1 1 d . . . . .
N61 N 0.2190(3) 0.3963(3) 0.3808(3) 0.0357(12) Uani 1 1 d . . . . .
N62 N 0.1508(4) 0.3522(4) 0.3589(3) 0.0597(18) Uani 1 1 d . . . . .
N63 N 0.1500(4) 0.3203(4) 0.3020(3) 0.0572(18) Uani 1 1 d . . . . .
N64 N 0.2160(3) 0.3427(3) 0.2863(3) 0.0327(11) Uani 1 1 d . . . . .
C42 C 0.2595(4) 0.2308(3) 0.8365(3) 0.0314(13) Uani 1 1 d . . . . .
H42 H 0.309468 0.228298 0.840147 0.038 Uiso 1 1 calc R U . . .
C43 C 0.2210(4) 0.2267(3) 1.0477(3) 0.0329(13) Uani 1 1 d . . . . .
H43 H 0.168065 0.212952 1.038377 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2390(4) 0.1675(3) 0.9432(3) 0.0375(15) Uani 1 1 d . . . . .
H44B H 0.195133 0.129309 0.944055 0.045 Uiso 1 1 calc R U . . .
H44A H 0.280320 0.146199 0.940311 0.045 Uiso 1 1 calc R U . . .
N65 N 0.2202(3) 0.2071(3) 0.8812(3) 0.0341(11) Uani 1 1 d . . . . .
N66 N 0.1521(4) 0.2189(4) 0.8587(3) 0.0545(17) Uani 1 1 d . . . . .
N67 N 0.1514(4) 0.2508(4) 0.8021(3) 0.0534(16) Uani 1 1 d . . . . .
N68 N 0.2180(3) 0.2585(3) 0.7863(3) 0.0317(11) Uani 1 1 d . . . . .
N69 N 0.2611(3) 0.2113(3) 1.0069(3) 0.0337(11) Uani 1 1 d . . . . .
N70 N 0.3342(3) 0.2384(4) 1.0381(3) 0.0529(16) Uani 1 1 d . . . . .
N71 N 0.3370(3) 0.2701(4) 1.0960(3) 0.0512(15) Uani 1 1 d . . . . .
N72 N 0.2668(3) 0.2640(3) 1.1033(2) 0.0294(10) Uani 1 1 d . . . . .
C45 C 0.0652(4) 0.2803(3) 0.6340(3) 0.0339(13) Uani 1 1 d . . . . .
C46 C -0.0152(4) 0.2475(4) 0.6074(4) 0.0487(17) Uani 1 1 d . . . . .
H46A H -0.023819 0.222967 0.561321 0.058 Uiso 1 1 calc R U . . .
H46B H -0.042855 0.284619 0.600132 0.058 Uiso 1 1 calc R U . . .
C47 C -0.0469(5) 0.1955(4) 0.6556(5) 0.059(2) Uani 1 1 d . . . . .
H47A H -0.030565 0.217555 0.703741 0.071 Uiso 1 1 calc R U . . .
H47B H -0.102132 0.185285 0.640636 0.071 Uiso 1 1 calc R U . . .
C48 C -0.0234(5) 0.1275(4) 0.6567(5) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.031774 0.136954 0.672850 0.073 Uiso 1 1 calc R U . . .
H48B H -0.044593 0.097146 0.690017 0.073 Uiso 1 1 calc R U . . .
C49 C -0.0494(5) 0.0913(5) 0.5867(5) 0.063(2) Uani 1 1 d . . . . .
N73 N 0.1271(3) 0.3052(3) 0.6547(3) 0.0367(12) Uani 1 1 d . . . . .
N74 N -0.0713(5) 0.0658(4) 0.5318(5) 0.079(2) Uani 1 1 d . . . . .
C50 C 0.4198(4) 0.3041(3) 0.7361(3) 0.0388(15) Uani 1 1 d . . . . .
C51 C 0.4996(4) 0.3149(5) 0.7451(5) 0.061(2) Uani 1 1 d . . . . .
H51A H 0.508398 0.270753 0.729362 0.073 Uiso 0.633(14) 1 calc R U P E 7
H51B H 0.524016 0.322703 0.795867 0.073 Uiso 0.633(14) 1 calc R U P E 7
H51C H 0.514224 0.270256 0.742454 0.073 Uiso 0.367(14) 1 calc R U P E 8
H51D H 0.528963 0.341706 0.789615 0.073 Uiso 0.367(14) 1 calc R U P E 8
C52 C 0.5392(10) 0.3727(8) 0.7095(8) 0.058(4) Uani 0.633(14) 1 d . . P E 7
H52B H 0.593737 0.381213 0.730337 0.070 Uiso 0.633(14) 1 calc R U P E 7
H52A H 0.524075 0.415966 0.717721 0.070 Uiso 0.633(14) 1 calc R U P E 7
C52A C 0.5079(15) 0.3625(17) 0.674(2) 0.073(11) Uani 0.367(14) 1 d . . P E 8
H52C H 0.481584 0.333522 0.630015 0.088 Uiso 0.367(14) 1 calc R U P E 8
H52D H 0.486629 0.403615 0.674437 0.088 Uiso 0.367(14) 1 calc R U P E 8
C53 C 0.5226(8) 0.3566(8) 0.6321(9) 0.059(3) Uani 0.633(14) 1 d . . P E 7
H53A H 0.538409 0.313822 0.623360 0.070 Uiso 0.633(14) 1 calc R U P E 7
H53B H 0.468134 0.347995 0.610780 0.070 Uiso 0.633(14) 1 calc R U P E 7
C54 C 0.5617(10) 0.4143(10) 0.6006(8) 0.068(4) Uani 0.633(14) 1 d . . P E 7
C53A C 0.5904(13) 0.3850(13) 0.6805(13) 0.059(3) Uani 0.367(14) 1 d . . P E 8
H53C H 0.615748 0.413110 0.725174 0.070 Uiso 0.367(14) 1 calc R U P E 8
H53D H 0.610790 0.343213 0.681248 0.070 Uiso 0.367(14) 1 calc R U P E 8
C54A C 0.6054(19) 0.425(2) 0.6246(17) 0.094(12) Uani 0.367(14) 1 d . . P E 8
N75 N 0.3577(3) 0.2973(3) 0.7274(3) 0.0381(12) Uani 1 1 d . . . . .
N76 N 0.5961(18) 0.4669(14) 0.5834(16) 0.096(7) Uani 0.633(14) 1 d . . P E 7
N76A N 0.613(3) 0.442(3) 0.573(3) 0.096(7) Uani 0.367(14) 1 d . . P E 8
C55 C 0.0639(3) 0.2488(3) 1.1350(3) 0.0317(13) Uani 1 1 d . . . . .
C56 C -0.0161(4) 0.2456(4) 1.1074(4) 0.0437(16) Uani 1 1 d . . . . .
H56A H -0.044274 0.195981 1.099583 0.052 Uiso 1 1 calc R U . . .
H56B H -0.023927 0.266662 1.061619 0.052 Uiso 1 1 calc R U . . .
C57 C -0.0472(5) 0.2832(4) 1.1560(5) 0.057(2) Uani 1 1 d . . . . .
H57B H -0.102452 0.267951 1.141724 0.068 Uiso 1 1 calc R U . . .
H57A H -0.029982 0.269303 1.204167 0.068 Uiso 1 1 calc R U . . .
C58 C -0.0244(5) 0.3608(4) 1.1559(4) 0.058(2) Uani 1 1 d . . . . .
H58A H -0.043398 0.381904 1.190763 0.070 Uiso 1 1 calc R U . . .
H58B H 0.030794 0.376530 1.169526 0.070 Uiso 1 1 calc R U . . .
C59 C -0.0537(5) 0.3849(4) 1.0865(5) 0.060(2) Uani 1 1 d . . . . .
N77 N 0.1261(3) 0.2515(3) 1.1566(3) 0.0336(11) Uani 1 1 d . . . . .
N78 N -0.0770(4) 0.4013(4) 1.0310(4) 0.070(2) Uani 1 1 d . . . . .
C60 C 0.4207(4) 0.3800(4) 1.2539(4) 0.0422(16) Uani 1 1 d . . . . .
C61 C 0.5004(5) 0.4072(5) 1.2840(5) 0.070(3) Uani 1 1 d . . . . .
H61A H 0.519482 0.444556 1.255240 0.084 Uiso 1 1 calc R U . . .
H61B H 0.525988 0.369341 1.281985 0.084 Uiso 1 1 calc R U . . .
C62 C 0.5205(8) 0.4364(7) 1.3589(10) 0.153(8) Uani 1 1 d . . . . .
H62A H 0.575427 0.453618 1.375469 0.184 Uiso 1 1 calc R U . . .
H62B H 0.498277 0.476716 1.360394 0.184 Uiso 1 1 calc R U . . .
C63 C 0.4941(10) 0.3841(11) 1.4076(7) 0.165(9) Uani 1 1 d . . . . .
H63A H 0.506690 0.407260 1.454915 0.198 Uiso 1 1 calc R U . . .
H63B H 0.439075 0.367096 1.391535 0.198 Uiso 1 1 calc R U . . .
C64 C 0.5283(7) 0.3243(9) 1.4112(6) 0.111(5) Uani 1 1 d . . . . .
N79 N 0.3579(3) 0.3616(3) 1.2348(3) 0.0368(12) Uani 1 1 d . . . . .
N80 N 0.5559(6) 0.2793(6) 1.4134(6) 0.109(4) Uani 1 1 d . . . . .
C65 C 0.5341(6) 0.8400(6) 0.4130(7) 0.081(3) Uani 1 1 d . . . . .
C66 C 0.4930(9) 0.8591(10) 0.4609(8) 0.143(6) Uani 1 1 d . . . . .
H66A H 0.457571 0.884914 0.433888 0.172 Uiso 1 1 calc R U . . .
H66B H 0.462397 0.815011 0.472476 0.172 Uiso 1 1 calc R U . . .
C67 C 0.5290(7) 0.8974(7) 0.5225(7) 0.102(4) Uani 1 1 d . . . . .
H67A H 0.554228 0.944714 0.512432 0.122 Uiso 1 1 calc R U . . .
H67B H 0.567915 0.875157 0.549217 0.122 Uiso 1 1 calc R U . . .
C68 C 0.4760(7) 0.9043(9) 0.5680(7) 0.116(5) Uani 1 1 d . . . . .
H68A H 0.432678 0.920069 0.539626 0.139 Uiso 1 1 calc R U . . .
H68B H 0.456946 0.858258 0.585100 0.139 Uiso 1 1 calc R U . . .
C69 C 0.5137(5) 0.9522(6) 0.6246(6) 0.071(3) Uani 1 1 d . . . . .
N81 N 0.5612(5) 0.8243(5) 0.3747(6) 0.088(3) Uani 1 1 d . . . . .
N82 N 0.5428(5) 0.9899(5) 0.6725(7) 0.107(4) Uani 1 1 d . . . . .
C70 C 0.9844(13) 0.4097(16) 0.6833(15) 0.078(8) Uani 0.505(13) 1 d . . P F 9
C71 C 1.0281(13) 0.4719(11) 0.6603(12) 0.088(5) Uani 0.505(13) 1 d . . P F 9
H71A H 1.061590 0.457380 0.635423 0.106 Uiso 0.505(13) 1 calc R U P F 9
H71B H 1.060016 0.501870 0.702071 0.106 Uiso 0.505(13) 1 calc R U P F 9
C72 C 0.9842(13) 0.5138(13) 0.6143(16) 0.089(5) Uani 0.505(13) 1 d . . P F 9
H72A H 0.940637 0.516990 0.631441 0.107 Uiso 0.505(13) 1 calc R U P F 9
H72B H 0.965542 0.491192 0.566396 0.107 Uiso 0.505(13) 1 calc R U P F 9
C73 C 1.038(2) 0.5947(15) 0.6130(17) 0.106(11) Uani 0.505(13) 1 d . . P F 9
H73B H 1.042335 0.625242 0.654096 0.127 Uiso 0.505(13) 1 calc R U P F 9
H73A H 1.089091 0.593526 0.609768 0.127 Uiso 0.505(13) 1 calc R U P F 9
C70A C 0.9508(14) 0.4239(14) 0.6698(13) 0.065(6) Uani 0.495(13) 1 d . . P F 10
C71A C 0.9694(15) 0.4994(12) 0.6500(14) 0.088(5) Uani 0.495(13) 1 d . . P F 10
H71C H 0.924045 0.509400 0.618720 0.106 Uiso 0.495(13) 1 calc R U P F 10
H71D H 0.983816 0.530776 0.692823 0.106 Uiso 0.495(13) 1 calc R U P F 10
C72A C 1.0284(13) 0.5147(13) 0.6159(15) 0.089(5) Uani 0.495(13) 1 d . . P F 10
H72C H 1.075235 0.516550 0.652455 0.107 Uiso 0.495(13) 1 calc R U P F 10
H72D H 1.020596 0.473642 0.583808 0.107 Uiso 0.495(13) 1 calc R U P F 10
C73A C 1.0420(14) 0.5715(16) 0.5790(13) 0.081(8) Uani 0.495(13) 1 d . . P F 10
H73C H 1.059826 0.555666 0.540470 0.097 Uiso 0.495(13) 1 calc R U P F 10
H73D H 1.086020 0.604058 0.610143 0.097 Uiso 0.495(13) 1 calc R U P F 10
C74 C 0.9926(5) 0.6161(5) 0.5465(5) 0.069(2) Uani 1 1 d . . . . .
N83 N 0.9441(5) 0.3656(5) 0.6911(5) 0.086(3) Uani 1 1 d . . . . .
N84 N 0.9571(5) 0.6431(6) 0.5104(5) 0.094(3) Uani 1 1 d . . . . .
C75 C 0.4799(5) 0.5435(5) 0.1225(5) 0.063(2) Uani 1 1 d . . . . .
C76 C 0.5241(6) 0.5874(6) 0.0838(6) 0.083(3) Uani 1 1 d . . . . .
H76A H 0.563453 0.565218 0.077063 0.100 Uiso 1 1 calc R U . . .
H76B H 0.548936 0.632628 0.110856 0.100 Uiso 1 1 calc R U . . .
C77 C 0.4764(5) 0.6007(5) 0.0116(6) 0.076(3) Uani 1 1 d . . . . .
H77A H 0.448240 0.555467 -0.014148 0.091 Uiso 1 1 calc R U . . .
H77B H 0.439873 0.626677 0.018160 0.091 Uiso 1 1 calc R U . . .
C78 C 0.5238(6) 0.6408(6) -0.0292(6) 0.083(3) Uani 1 1 d . . . . .
H78B H 0.560453 0.614512 -0.034754 0.100 Uiso 1 1 calc R U . . .
H78A H 0.552218 0.685488 -0.002463 0.100 Uiso 1 1 calc R U . . .
C79 C 0.4834(5) 0.6563(5) -0.0990(6) 0.063(2) Uani 1 1 d . . . . .
N85 N 0.4471(4) 0.5081(4) 0.1549(5) 0.084(3) Uani 1 1 d . . . . .
N86 N 0.4531(4) 0.6675(4) -0.1519(5) 0.076(2) Uani 1 1 d . . . . .
C80 C -0.0043(13) -0.1187(14) 1.0461(16) 0.037(4) Uani 0.58(3) 1 d . . P G 11
C81 C 0.0351(11) -0.0561(12) 1.0783(13) 0.083(7) Uani 0.58(3) 1 d . . P G 11
H81A H 0.059868 -0.029932 1.044733 0.100 Uiso 0.58(3) 1 calc R U P G 11
H81B H 0.075283 -0.065066 1.117382 0.100 Uiso 0.58(3) 1 calc R U P G 11
C82 C -0.001(3) -0.008(3) 1.107(4) 0.29(4) Uani 0.58(3) 1 d . . P G 11
H82A H 0.030660 0.038793 1.105577 0.348 Uiso 0.58(3) 1 calc R U P G 11
H82B H -0.048435 -0.010995 1.071027 0.348 Uiso 0.58(3) 1 calc R U P G 11
C83 C -0.018(3) -0.006(2) 1.162(3) 0.22(3) Uani 0.58(3) 1 d . . P G 11
H83A H 0.025781 -0.009249 1.200105 0.259 Uiso 0.58(3) 1 calc R U P G 11
H83B H -0.058455 -0.047962 1.161826 0.259 Uiso 0.58(3) 1 calc R U P G 11
C84 C -0.045(2) 0.061(2) 1.179(2) 0.109(13) Uani 0.58(3) 1 d . . P G 11
N87 N -0.0412(12) -0.1728(11) 1.0097(9) 0.059(5) Uani 0.58(3) 1 d . . P G 11
N88 N -0.0621(18) 0.103(2) 1.190(2) 0.113(14) Uani 0.58(3) 1 d . . P G 11
C80A C -0.023(3) -0.136(3) 1.048(4) 0.070(14) Uani 0.42(3) 1 d . . P G 12
C81A C 0.016(2) -0.0873(17) 1.1167(17) 0.100(12) Uani 0.42(3) 1 d . . P G 12
H81D H 0.011760 -0.114311 1.158139 0.120 Uiso 0.42(3) 1 calc R U P G 12
H81C H 0.069831 -0.068905 1.119598 0.120 Uiso 0.42(3) 1 calc R U P G 12
C82A C -0.0227(11) -0.0258(16) 1.1150(12) 0.041(6) Uani 0.42(3) 1 d . . P G 12
H82C H -0.042478 -0.017008 1.065439 0.049 Uiso 0.42(3) 1 calc R U P G 12
H82D H -0.066106 -0.041462 1.134756 0.049 Uiso 0.42(3) 1 calc R U P G 12
C83A C 0.0232(11) 0.0424(13) 1.1525(13) 0.061(8) Uani 0.42(3) 1 d . . P G 12
H83C H 0.062684 0.032988 1.191923 0.073 Uiso 0.42(3) 1 calc R U P G 12
H83D H 0.048140 0.070509 1.120082 0.073 Uiso 0.42(3) 1 calc R U P G 12
C84A C -0.0180(16) 0.0829(17) 1.179(2) 0.057(8) Uani 0.42(3) 1 d . . P G 12
N87A N -0.037(4) -0.160(4) 1.018(4) 0.29(5) Uani 0.42(3) 1 d . . P G 12
N88A N -0.057(3) 0.116(2) 1.1977(19) 0.063(10) Uani 0.42(3) 1 d . . P G 12
B1 B 0.3088(7) 0.7294(5) -0.0433(5) 0.064(3) Uani 1 1 d . . . . .
F1 F 0.2910(6) 0.6597(3) -0.0415(3) 0.128(3) Uani 1 1 d . . . . .
F2 F 0.2537(6) 0.7509(5) -0.0867(6) 0.182(5) Uani 1 1 d . . . . .
F3 F 0.3630(7) 0.7455(5) -0.0779(6) 0.173(4) Uani 1 1 d . . . . .
F4 F 0.3265(6) 0.7614(4) 0.0186(4) 0.129(3) Uani 1 1 d . . . . .
B2 B 0.1936(7) 0.5368(5) 0.2638(5) 0.061(3) Uani 1 1 d . . . . .
F5 F 0.1360(4) 0.4769(3) 0.2479(4) 0.111(2) Uani 1 1 d . . . . .
F6 F 0.1722(5) 0.5890(3) 0.2244(3) 0.107(2) Uani 1 1 d . . . . .
F7 F 0.2529(5) 0.5196(4) 0.2477(4) 0.115(2) Uani 1 1 d . . . . .
F8 F 0.2085(4) 0.5546(3) 0.3332(3) 0.0874(19) Uani 1 1 d . . . . .
B3 B 0.2816(5) 0.9078(4) 0.4439(4) 0.0448(19) Uani 1 1 d . . . . .
F9 F 0.2975(4) 0.8789(3) 0.5065(3) 0.0854(17) Uani 1 1 d . . . . .
F10 F 0.2401(5) 0.8566(4) 0.3927(4) 0.082(3) Uani 0.785(16) 1 d . . P H 13
F11 F 0.3439(4) 0.9419(5) 0.4236(4) 0.087(4) Uani 0.785(16) 1 d . . P H 13
F12 F 0.2378(7) 0.9539(5) 0.4459(5) 0.091(3) Uani 0.785(16) 1 d . . P H 13
F10A F 0.309(3) 0.886(2) 0.4020(17) 0.109(16) Uani 0.215(16) 1 d . . P H 14
F11A F 0.323(2) 0.9775(12) 0.4691(16) 0.086(12) Uani 0.215(16) 1 d . . P H 14
F12A F 0.224(3) 0.934(2) 0.421(2) 0.091(3) Uani 0.215(16) 1 d . . P H 14
B4 B 0.2491(4) 1.2194(4) 0.4271(4) 0.069(4) Uiso 0.417(8) 1 d D . P I 15
F13 F 0.3063(5) 1.2630(4) 0.4037(5) 0.0603(17) Uiso 0.417(8) 1 d D . P I 15
F14 F 0.2629(8) 1.1529(4) 0.4358(7) 0.086(4) Uiso 0.417(8) 1 d D . P I 15
F15 F 0.2466(7) 1.2476(6) 0.4911(5) 0.098(5) Uiso 0.417(8) 1 d D . P I 15
F16 F 0.1805(5) 1.2141(8) 0.3778(6) 0.276(9) Uiso 0.417(8) 1 d D . P I 15
B4A B 0.2972(4) 1.2287(3) 0.4566(4) 0.069(4) Uiso 0.583(8) 1 d D . P I 16
F13A F 0.3050(5) 1.1607(3) 0.4473(4) 0.0603(17) Uiso 0.583(8) 1 d D . P I 16
F14A F 0.3417(7) 1.2581(5) 0.5225(5) 0.157(6) Uiso 0.583(8) 1 d D . P I 16
F15A F 0.3198(10) 1.2694(5) 0.4045(6) 0.276(9) Uiso 0.583(8) 1 d D . P I 16
F16A F 0.2221(5) 1.2265(7) 0.4523(9) 0.276(9) Uiso 0.583(8) 1 d D . P I 16
B5 B 0.2274(8) 0.5522(5) 0.5888(6) 0.067(3) Uani 1 1 d . . . . .
F17 F 0.2082(7) 0.4940(3) 0.6190(4) 0.155(4) Uani 1 1 d . . . . .
F18 F 0.1785(5) 0.5491(4) 0.5250(4) 0.131(3) Uani 1 1 d . . . . .
F19 F 0.2320(6) 0.6085(3) 0.6263(4) 0.146(4) Uani 1 1 d . . . . .
F20 F 0.2895(5) 0.5582(4) 0.5646(4) 0.127(3) Uani 1 1 d . . . . .
B6 B 0.2774(5) 0.4070(4) 0.9502(4) 0.0452(19) Uani 1 1 d . . . . .
F21 F 0.2977(3) 0.3738(3) 0.9023(3) 0.0877(17) Uani 1 1 d . . . . .
F22 F 0.2250(5) 0.4441(4) 0.9235(4) 0.089(2) Uani 0.807(8) 1 d . . P J 17
F23 F 0.3350(5) 0.4525(7) 0.9929(8) 0.181(8) Uani 0.807(8) 1 d . . P J 17
F24 F 0.2411(7) 0.3599(4) 0.9882(5) 0.111(3) Uani 0.807(8) 1 d . . P J 17
F22A F 0.211(2) 0.4022(19) 0.9423(17) 0.089(2) Uani 0.193(8) 1 d . . P J 18
F23A F 0.299(2) 0.469(3) 0.947(4) 0.181(8) Uani 0.193(8) 1 d . . P J 18
F24A F 0.311(3) 0.390(2) 1.014(2) 0.111(3) Uani 0.193(8) 1 d . . P J 18
B7 B 0.2115(11) 0.0561(6) 0.7744(7) 0.103(6) Uani 1 1 d . . . . .
F25 F 0.1933(6) -0.0057(3) 0.7359(4) 0.136(3) Uani 1 1 d . . . . .
F26 F 0.1537(6) 0.0890(4) 0.7590(6) 0.157(4) Uani 1 1 d . . . . .
F27 F 0.2678(6) 0.1028(4) 0.7553(5) 0.140(3) Uani 1 1 d . . . . .
F28 F 0.2280(8) 0.0473(4) 0.8396(3) 0.204(6) Uani 1 1 d . . . . .
B8 B 0.2142(8) 0.0496(6) 1.0875(6) 0.072(3) Uani 1 1 d . . . . .
F29 F 0.2806(6) 0.0838(6) 1.0686(7) 0.198(6) Uani 1 1 d . . . . .
F30 F 0.1948(13) 0.0934(7) 1.1221(7) 0.152(9) Uani 0.69(2) 1 d . . P K 19
F31 F 0.1806(7) 0.0405(7) 1.0228(4) 0.108(5) Uani 0.69(2) 1 d . . P K 19
F32 F 0.2255(11) -0.0043(6) 1.1209(7) 0.124(7) Uani 0.69(2) 1 d . . P K 19
F31A F 0.1601(17) -0.0172(18) 1.060(2) 0.17(2) Uani 0.31(2) 1 d . . P K 20
F30A F 0.161(2) 0.0868(19) 1.075(4) 0.19(3) Uani 0.31(2) 1 d . . P K 20
F32A F 0.247(3) 0.043(3) 1.1489(17) 0.23(3) Uani 0.31(2) 1 d . . P K 20


_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 N20 2.160(5) . ?
Fe1 N12 2.169(5) . ?
Fe1 N33 2.173(6) . ?
Fe1 N35 2.174(5) . ?
Fe1 N4 2.176(5) . ?
Fe1 N28 2.187(5) . ?
Fe2 N55 2.143(5) . ?
Fe2 N48 2.161(5) . ?
Fe2 N53 2.169(5) . ?
Fe2 N40 2.170(5) . ?
Fe2 N32 2.173(5) . ?
Fe2 N8 2.178(5) 1_556 ?
Fe3 N73 2.151(5) . ?
Fe3 N75 2.158(5) . ?
Fe3 N60 2.168(5) . ?
Fe3 N44 2.185(5) . ?
Fe3 N52 2.188(5) 1_545 ?
Fe3 N68 2.189(5) . ?
Fe4 N77 2.146(5) . ?
Fe4 N72 2.168(5) . ?
Fe4 N79 2.175(6) . ?
Fe4 N24 2.188(5) 1_546 ?
Fe4 N16 2.193(5) 1_556 ?
Fe4 N64 2.193(5) 1_556 ?
C1 N4 1.305(8) . ?
C1 N1 1.320(8) . ?
C1 H1 0.9500 . ?
C2 N8 1.303(8) . ?
C2 N5 1.316(8) . ?
C2 H2 0.9500 . ?
C3 N1 1.457(7) . ?
C3 N5 1.468(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 N2 1.336(8) . ?
N2 N3 1.266(8) . ?
N3 N4 1.346(8) . ?
N5 N6 1.354(8) . ?
N6 N7 1.282(8) . ?
N7 N8 1.363(7) . ?
C4 N12 1.313(8) . ?
C4 N9 1.314(7) . ?
C4 H4 0.9500 . ?
C5 N16 1.309(7) . ?
C5 N13 1.321(7) . ?
C5 H5 0.9500 . ?
C6 N13 1.466(7) . ?
C6 N9 1.472(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N9 N10 1.331(8) . ?
N10 N11 1.281(8) . ?
N11 N12 1.350(7) . ?
N13 N14 1.359(8) . ?
N14 N15 1.284(7) . ?
N15 N16 1.360(7) . ?
C7 N20 1.320(7) . ?
C7 N17 1.322(7) . ?
C7 H7 0.9500 . ?
C8 N24 1.311(8) . ?
C8 N21 1.336(8) . ?
C8 H8 0.9500 . ?
C9 N21 1.457(7) . ?
C9 N17 1.471(7) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
N17 N18 1.340(8) . ?
N18 N19 1.285(8) . ?
N19 N20 1.356(7) . ?
N21 N22 1.329(8) . ?
N22 N23 1.273(8) . ?
N23 N24 1.369(7) . ?
C10 N25 1.302(8) . ?
C10 N28 1.316(8) . ?
C10 H10 0.9500 . ?
C11 N32 1.310(8) . ?
C11 N29 1.330(8) . ?
C11 H11 0.9500 . ?
C12 N25 1.450(8) . ?
C12 N29 1.466(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N25 N26 1.343(8) . ?
N26 N27 1.273(8) . ?
N27 N28 1.364(8) . ?
N29 N30 1.338(8) . ?
N30 N31 1.285(8) . ?
N31 N32 1.355(7) . ?
C13 N33 1.125(8) . ?
C13 C14 1.449(9) . ?
C14 C15 1.524(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(12) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C17 1.464(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N34 1.132(12) . ?
C18 N35 1.143(8) . ?
C18 C19 1.459(11) . ?
C19 C20 1.440(19) . ?
C19 C20A 1.96(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.54(2) . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20A C21A 1.56(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22 1.54(7) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 N36 1.114(14) . ?
C23 N40 1.307(8) . ?
C23 N37 1.309(8) . ?
C23 N38 1.97(8) . ?
C23 H23 0.9500 . ?
C24 N44 1.309(8) . ?
C24 N41 1.338(7) . ?
C24 H24 0.9500 . ?
C25 N41 1.456(7) . ?
C25 N37 1.466(8) . ?
C25 H25B 0.9900 . ?
C25 H25A 0.9900 . ?
N37 N38 1.14(9) . ?
N37 N38A 1.371(15) . ?
N38 N39 1.80(14) . ?
N39 N40 1.61(9) . ?
N38A N39A 1.250(16) . ?
N39A N40 1.315(13) . ?
N41 N42 1.330(8) . ?
N42 N43 1.277(8) . ?
N43 N44 1.365(8) . ?
C26 N48 1.304(7) . ?
C26 N45 1.327(7) . ?
C26 H26 0.9500 . ?
C27 N52 1.296(8) . ?
C27 N49 1.329(8) . ?
C27 H27 0.9500 . ?
C28 N45 1.461(8) . ?
C28 N49 1.478(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N45 N46 1.345(8) . ?
N46 N47 1.285(8) . ?
N47 N48 1.340(8) . ?
N49 N50 1.343(8) . ?
N50 N51 1.279(8) . ?
N51 N52 1.359(8) . ?
C29 N53 1.124(8) . ?
C29 C30 1.460(10) . ?
C30 C31 1.511(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.456(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N54 1.134(13) . ?
C34 N55 1.127(9) . ?
C34 C35 1.461(13) . ?
C34 C35A 1.62(3) . ?
C35 C36 1.485(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.656(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35A C36A 1.60(4) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37 1.31(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37 C38 1.410(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 N56A 1.14(5) . ?
C38 N56 1.17(2) . ?
C39 N60 1.313(8) . ?
C39 N57 1.324(8) . ?
C39 H39 0.9500 . ?
C40 N61 1.311(8) . ?
C40 N64 1.320(8) . ?
C40 H40 0.9500 . ?
C41 N61 1.454(8) . ?
C41 N57 1.461(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N57 N58 1.347(8) . ?
N58 N59 1.277(8) . ?
N59 N60 1.359(8) . ?
N61 N62 1.347(8) . ?
N62 N63 1.286(8) . ?
N63 N64 1.348(8) . ?
C42 N68 1.313(8) . ?
C42 N65 1.318(8) . ?
C42 H42 0.9500 . ?
C43 N72 1.314(8) . ?
C43 N69 1.326(8) . ?
C43 H43 0.9500 . ?
C44 N69 1.440(8) . ?
C44 N65 1.470(8) . ?
C44 H44B 0.9900 . ?
C44 H44A 0.9900 . ?
N65 N66 1.338(8) . ?
N66 N67 1.286(8) . ?
N67 N68 1.358(8) . ?
N69 N70 1.350(8) . ?
N70 N71 1.291(8) . ?
N71 N72 1.359(8) . ?
C45 N73 1.134(8) . ?
C45 C46 1.473(9) . ?
C46 C47 1.529(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.511(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.472(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N74 1.132(11) . ?
C50 N75 1.128(8) . ?
C50 C51 1.450(10) . ?
C51 C52 1.496(17) . ?
C51 C52A 1.72(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 C53 1.50(2) . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?
C52A C53A 1.50(4) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53 C54 1.44(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N76 1.19(3) . ?
C53A C54A 1.41(4) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A N76A 1.10(6) . ?
C55 N77 1.143(8) . ?
C55 C56 1.469(9) . ?
C56 C57 1.527(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.490(12) . ?
C57 H57B 0.9900 . ?
C57 H57A 0.9900 . ?
C58 C59 1.471(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N78 1.154(11) . ?
C60 N79 1.129(8) . ?
C60 C61 1.453(11) . ?
C61 C62 1.512(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.50(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.472(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N80 1.128(15) . ?
C65 N81 1.101(13) . ?
C65 C66 1.478(18) . ?
C66 C67 1.365(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.544(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.391(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 N82 1.140(14) . ?
C70 N83 1.06(3) . ?
C70 C71 1.46(3) . ?
C71 C72 1.47(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.69(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.51(3) . ?
C73 H73B 0.9900 . ?
C73 H73A 0.9900 . ?
C70A N83 1.22(3) . ?
C70A C71A 1.52(3) . ?
C71A C72A 1.43(3) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.35(3) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74 1.47(3) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74 N84 1.084(11) . ?
C75 N85 1.135(12) . ?
C75 C76 1.428(14) . ?
C76 C77 1.548(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.460(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.475(15) . ?
C78 H78B 0.9900 . ?
C78 H78A 0.9900 . ?
C79 N86 1.110(12) . ?
C80 N87 1.24(4) . ?
C80 C81 1.35(3) . ?
C81 C82 1.48(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.21(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.60(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 N88 1.01(6) . ?
C80A N87A 0.70(12) . ?
C80A C81A 1.58(8) . ?
C81A C82A 1.56(4) . ?
C81A H81D 0.9900 . ?
C81A H81C 0.9900 . ?
C82A C83A 1.50(4) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.43(4) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A N88A 1.22(6) . ?
B1 F4 1.306(11) . ?
B1 F2 1.333(13) . ?
B1 F1 1.340(11) . ?
B1 F3 1.360(13) . ?
B2 F8 1.360(10) . ?
B2 F7 1.364(13) . ?
B2 F6 1.369(11) . ?
B2 F5 1.383(12) . ?
B3 F10A 1.21(3) . ?
B3 F12A 1.30(5) . ?
B3 F9 1.360(9) . ?
B3 F10 1.374(11) . ?
B3 F11 1.377(11) . ?
B3 F12 1.381(12) . ?
B3 F11A 1.43(3) . ?
B4 F13 1.4018(9) . ?
B4 F14 1.4018(9) . ?
B4 F15 1.4018(9) . ?
B4 F16 1.4019(9) . ?
B4A F13A 1.4016(9) . ?
B4A F16A 1.4018(9) . ?
B4A F15A 1.4018(9) . ?
B4A F14A 1.4019(9) . ?
B5 F19 1.311(11) . ?
B5 F17 1.314(11) . ?
B5 F18 1.358(14) . ?
B5 F20 1.367(14) . ?
B6 F23A 1.20(7) . ?
B6 F22A 1.21(4) . ?
B6 F21 1.337(10) . ?
B6 F24A 1.34(4) . ?
B6 F23 1.339(13) . ?
B6 F24 1.369(11) . ?
B6 F22 1.375(11) . ?
B7 F28 1.271(14) . ?
B7 F25 1.362(13) . ?
B7 F27 1.374(17) . ?
B7 F26 1.377(18) . ?
B8 F32A 1.24(3) . ?
B8 F31 1.271(14) . ?
B8 F30 1.278(16) . ?
B8 F32 1.286(13) . ?
B8 F30A 1.37(4) . ?
B8 F29 1.429(16) . ?
B8 F31A 1.47(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
N20 Fe1 N12 177.68(19) . . ?
N20 Fe1 N33 89.31(19) . . ?
N12 Fe1 N33 88.4(2) . . ?
N20 Fe1 N35 90.6(2) . . ?
N12 Fe1 N35 91.6(2) . . ?
N33 Fe1 N35 179.5(2) . . ?
N20 Fe1 N4 89.92(18) . . ?
N12 Fe1 N4 89.54(18) . . ?
N33 Fe1 N4 90.41(19) . . ?
N35 Fe1 N4 89.06(19) . . ?
N20 Fe1 N28 91.47(19) . . ?
N12 Fe1 N28 89.05(18) . . ?
N33 Fe1 N28 89.27(19) . . ?
N35 Fe1 N28 91.26(19) . . ?
N4 Fe1 N28 178.57(18) . . ?
N55 Fe2 N48 92.8(2) . . ?
N55 Fe2 N53 177.9(2) . . ?
N48 Fe2 N53 89.2(2) . . ?
N55 Fe2 N40 88.1(2) . . ?
N48 Fe2 N40 177.92(19) . . ?
N53 Fe2 N40 89.94(19) . . ?
N55 Fe2 N32 90.3(2) . . ?
N48 Fe2 N32 89.92(18) . . ?
N53 Fe2 N32 90.4(2) . . ?
N40 Fe2 N32 91.97(18) . . ?
N55 Fe2 N8 89.5(2) . 1_556 ?
N48 Fe2 N8 88.23(18) . 1_556 ?
N53 Fe2 N8 89.9(2) . 1_556 ?
N40 Fe2 N8 89.88(18) . 1_556 ?
N32 Fe2 N8 178.13(18) . 1_556 ?
N73 Fe3 N75 176.1(2) . . ?
N73 Fe3 N60 91.7(2) . . ?
N75 Fe3 N60 88.9(2) . . ?
N73 Fe3 N44 92.2(2) . . ?
N75 Fe3 N44 91.6(2) . . ?
N60 Fe3 N44 86.93(18) . . ?
N73 Fe3 N52 88.2(2) . 1_545 ?
N75 Fe3 N52 88.0(2) . 1_545 ?
N60 Fe3 N52 90.11(18) . 1_545 ?
N44 Fe3 N52 177.03(19) . 1_545 ?
N73 Fe3 N68 88.1(2) . . ?
N75 Fe3 N68 91.4(2) . . ?
N60 Fe3 N68 177.89(18) . . ?
N44 Fe3 N68 90.97(19) . . ?
N52 Fe3 N68 91.98(19) 1_545 . ?
N77 Fe4 N72 91.32(19) . . ?
N77 Fe4 N79 176.8(2) . . ?
N72 Fe4 N79 91.2(2) . . ?
N77 Fe4 N24 91.2(2) . 1_546 ?
N72 Fe4 N24 88.07(18) . 1_546 ?
N79 Fe4 N24 90.76(19) . 1_546 ?
N77 Fe4 N16 87.98(19) . 1_556 ?
N72 Fe4 N16 89.80(18) . 1_556 ?
N79 Fe4 N16 90.17(19) . 1_556 ?
N24 Fe4 N16 177.69(19) 1_546 1_556 ?
N77 Fe4 N64 88.0(2) . 1_556 ?
N72 Fe4 N64 179.20(19) . 1_556 ?
N79 Fe4 N64 89.4(2) . 1_556 ?
N24 Fe4 N64 91.47(18) 1_546 1_556 ?
N16 Fe4 N64 90.66(18) 1_556 1_556 ?
N4 C1 N1 109.0(5) . . ?
N4 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N8 C2 N5 109.6(6) . . ?
N8 C2 H2 125.2 . . ?
N5 C2 H2 125.2 . . ?
N1 C3 N5 110.5(5) . . ?
N1 C3 H3A 109.5 . . ?
N5 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N5 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C1 N1 N2 107.6(5) . . ?
C1 N1 C3 131.2(6) . . ?
N2 N1 C3 121.1(5) . . ?
N3 N2 N1 107.3(6) . . ?
N2 N3 N4 110.5(6) . . ?
C1 N4 N3 105.6(5) . . ?
C1 N4 Fe1 130.9(4) . . ?
N3 N4 Fe1 123.5(4) . . ?
C2 N5 N6 108.1(5) . . ?
C2 N5 C3 129.8(6) . . ?
N6 N5 C3 122.0(5) . . ?
N7 N6 N5 106.2(5) . . ?
N6 N7 N8 110.7(5) . . ?
C2 N8 N7 105.4(5) . . ?
C2 N8 Fe2 130.6(4) . 1_554 ?
N7 N8 Fe2 124.0(4) . 1_554 ?
N12 C4 N9 108.1(5) . . ?
N12 C4 H4 125.9 . . ?
N9 C4 H4 125.9 . . ?
N16 C5 N13 108.6(5) . . ?
N16 C5 H5 125.7 . . ?
N13 C5 H5 125.7 . . ?
N13 C6 N9 109.9(5) . . ?
N13 C6 H6A 109.7 . . ?
N9 C6 H6A 109.7 . . ?
N13 C6 H6B 109.7 . . ?
N9 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C4 N9 N10 109.1(5) . . ?
C4 N9 C6 130.0(5) . . ?
N10 N9 C6 120.7(5) . . ?
N11 N10 N9 106.6(5) . . ?
N10 N11 N12 110.2(5) . . ?
C4 N12 N11 106.0(5) . . ?
C4 N12 Fe1 132.4(4) . . ?
N11 N12 Fe1 121.6(4) . . ?
C5 N13 N14 108.6(5) . . ?
C5 N13 C6 131.2(6) . . ?
N14 N13 C6 120.0(5) . . ?
N15 N14 N13 106.0(5) . . ?
N14 N15 N16 110.5(5) . . ?
C5 N16 N15 106.2(5) . . ?
C5 N16 Fe4 129.5(4) . 1_554 ?
N15 N16 Fe4 124.0(4) . 1_554 ?
N20 C7 N17 108.5(5) . . ?
N20 C7 H7 125.8 . . ?
N17 C7 H7 125.8 . . ?
N24 C8 N21 108.1(5) . . ?
N24 C8 H8 125.9 . . ?
N21 C8 H8 125.9 . . ?
N21 C9 N17 112.2(5) . . ?
N21 C9 H9B 109.2 . . ?
N17 C9 H9B 109.2 . . ?
N21 C9 H9A 109.2 . . ?
N17 C9 H9A 109.2 . . ?
H9B C9 H9A 107.9 . . ?
C7 N17 N18 108.4(5) . . ?
C7 N17 C9 131.0(5) . . ?
N18 N17 C9 120.4(5) . . ?
N19 N18 N17 107.2(5) . . ?
N18 N19 N20 109.9(5) . . ?
C7 N20 N19 106.0(5) . . ?
C7 N20 Fe1 132.5(4) . . ?
N19 N20 Fe1 121.4(4) . . ?
N22 N21 C8 108.5(5) . . ?
N22 N21 C9 120.7(5) . . ?
C8 N21 C9 130.4(5) . . ?
N23 N22 N21 107.5(5) . . ?
N22 N23 N24 110.1(5) . . ?
C8 N24 N23 105.8(5) . . ?
C8 N24 Fe4 133.8(4) . 1_564 ?
N23 N24 Fe4 120.4(4) . 1_564 ?
N25 C10 N28 109.9(6) . . ?
N25 C10 H10 125.0 . . ?
N28 C10 H10 125.0 . . ?
N32 C11 N29 108.6(5) . . ?
N32 C11 H11 125.7 . . ?
N29 C11 H11 125.7 . . ?
N25 C12 N29 111.4(5) . . ?
N25 C12 H12A 109.4 . . ?
N29 C12 H12A 109.4 . . ?
N25 C12 H12B 109.4 . . ?
N29 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C10 N25 N26 107.9(5) . . ?
C10 N25 C12 131.6(6) . . ?
N26 N25 C12 120.4(6) . . ?
N27 N26 N25 107.3(6) . . ?
N26 N27 N28 110.2(6) . . ?
C10 N28 N27 104.7(5) . . ?
C10 N28 Fe1 131.9(4) . . ?
N27 N28 Fe1 123.4(4) . . ?
C11 N29 N30 108.3(5) . . ?
C11 N29 C12 130.3(6) . . ?
N30 N29 C12 121.1(6) . . ?
N31 N30 N29 106.9(5) . . ?
N30 N31 N32 110.3(6) . . ?
C11 N32 N31 105.9(5) . . ?
C11 N32 Fe2 130.2(4) . . ?
N31 N32 Fe2 123.9(4) . . ?
N33 C13 C14 177.8(7) . . ?
C13 C14 C15 111.6(6) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 112.9(7) . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
H15B C15 H15A 107.8 . . ?
C17 C16 C15 110.9(8) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N34 C17 C16 175.8(11) . . ?
C13 N33 Fe1 170.5(5) . . ?
N35 C18 C19 176.8(8) . . ?
C20 C19 C18 117.7(12) . . ?
C18 C19 C20A 98(2) . . ?
C20 C19 H19A 107.9 . . ?
C18 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
C18 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C18 C19 H19C 112.2 . . ?
C20A C19 H19C 112.2 . . ?
C18 C19 H19D 112.2 . . ?
C20A C19 H19D 112.2 . . ?
H19C C19 H19D 109.8 . . ?
C19 C20 C21 112.0(13) . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
H20B C20 H20A 107.9 . . ?
C22 C21 C20 114.6(14) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21A C20A C19 112(4) . . ?
C21A C20A H20C 109.3 . . ?
C19 C20A H20C 109.3 . . ?
C21A C20A H20D 109.3 . . ?
C19 C20A H20D 109.3 . . ?
H20C C20A H20D 107.9 . . ?
C22 C21A C20A 94(4) . . ?
C22 C21A H21C 113.0 . . ?
C20A C21A H21C 113.0 . . ?
C22 C21A H21D 113.0 . . ?
C20A C21A H21D 113.0 . . ?
H21C C21A H21D 110.4 . . ?
N36 C22 C21 174.4(17) . . ?
N36 C22 C21A 154(3) . . ?
C18 N35 Fe1 172.9(5) . . ?
N40 C23 N37 109.0(6) . . ?
N40 C23 N38 79(2) . . ?
N37 C23 N38 34(3) . . ?
N40 C23 H23 125.5 . . ?
N37 C23 H23 125.5 . . ?
N38 C23 H23 151.0 . . ?
N44 C24 N41 108.5(5) . . ?
N44 C24 H24 125.7 . . ?
N41 C24 H24 125.7 . . ?
N41 C25 N37 112.3(5) . . ?
N41 C25 H25B 109.1 . . ?
N37 C25 H25B 109.1 . . ?
N41 C25 H25A 109.1 . . ?
N37 C25 H25A 109.1 . . ?
H25B C25 H25A 107.9 . . ?
N38 N37 C23 107(4) . . ?
C23 N37 N38A 107.9(6) . . ?
N38 N37 C25 118(4) . . ?
C23 N37 C25 131.2(6) . . ?
N38A N37 C25 120.5(6) . . ?
N37 N38 N39 114(7) . . ?
N37 N38 C23 40(2) . . ?
N39 N38 C23 83(4) . . ?
N40 N39 N38 78(5) . . ?
N39A N38A N37 104.1(12) . . ?
N38A N39A N40 114.3(17) . . ?
C23 N40 N39A 104.7(8) . . ?
C23 N40 N39 118(3) . . ?
C23 N40 Fe2 132.1(4) . . ?
N39A N40 Fe2 123.1(7) . . ?
N39 N40 Fe2 110(3) . . ?
N42 N41 C24 107.5(5) . . ?
N42 N41 C25 121.1(5) . . ?
C24 N41 C25 131.1(6) . . ?
N43 N42 N41 108.6(6) . . ?
N42 N43 N44 109.1(6) . . ?
C24 N44 N43 106.3(5) . . ?
C24 N44 Fe3 132.3(4) . . ?
N43 N44 Fe3 121.4(4) . . ?
N48 C26 N45 109.2(5) . . ?
N48 C26 H26 125.4 . . ?
N45 C26 H26 125.4 . . ?
N52 C27 N49 108.2(6) . . ?
N52 C27 H27 125.9 . . ?
N49 C27 H27 125.9 . . ?
N45 C28 N49 110.0(5) . . ?
N45 C28 H28A 109.7 . . ?
N49 C28 H28A 109.7 . . ?
N45 C28 H28B 109.7 . . ?
N49 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C26 N45 N46 107.4(5) . . ?
C26 N45 C28 131.1(6) . . ?
N46 N45 C28 121.5(5) . . ?
N47 N46 N45 106.8(5) . . ?
N46 N47 N48 110.6(6) . . ?
C26 N48 N47 106.1(5) . . ?
C26 N48 Fe2 131.2(4) . . ?
N47 N48 Fe2 122.8(4) . . ?
C27 N49 N50 108.9(5) . . ?
C27 N49 C28 129.9(6) . . ?
N50 N49 C28 120.9(5) . . ?
N51 N50 N49 106.0(5) . . ?
N50 N51 N52 110.6(6) . . ?
C27 N52 N51 106.4(5) . . ?
C27 N52 Fe3 129.3(4) . 1_565 ?
N51 N52 Fe3 124.2(4) . 1_565 ?
N53 C29 C30 177.0(7) . . ?
C29 C30 C31 112.3(7) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 113.0(8) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 111.4(9) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N54 C33 C32 175.5(13) . . ?
C29 N53 Fe2 168.8(5) . . ?
N55 C34 C35 172.3(12) . . ?
N55 C34 C35A 151.6(16) . . ?
C34 C35 C36 107.9(12) . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 112.6(13) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36A C35A C34 105(2) . . ?
C36A C35A H35C 110.7 . . ?
C34 C35A H35C 110.7 . . ?
C36A C35A H35D 110.7 . . ?
C34 C35A H35D 110.7 . . ?
H35C C35A H35D 108.8 . . ?
C37 C36A C35A 109(3) . . ?
C37 C36A H36C 110.0 . . ?
C35A C36A H36C 110.0 . . ?
C37 C36A H36D 110.0 . . ?
C35A C36A H36D 110.0 . . ?
H36C C36A H36D 108.3 . . ?
C36A C37 C38 131.7(16) . . ?
C38 C37 C36 104.0(10) . . ?
C38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C36A C37 H37C 104.3 . . ?
C38 C37 H37C 104.3 . . ?
C36A C37 H37D 104.3 . . ?
C38 C37 H37D 104.3 . . ?
H37C C37 H37D 105.6 . . ?
N56A C38 C37 140(4) . . ?
N56 C38 C37 171(2) . . ?
C34 N55 Fe2 168.2(6) . . ?
N60 C39 N57 108.5(6) . . ?
N60 C39 H39 125.8 . . ?
N57 C39 H39 125.8 . . ?
N61 C40 N64 108.3(6) . . ?
N61 C40 H40 125.9 . . ?
N64 C40 H40 125.9 . . ?
N61 C41 N57 111.0(5) . . ?
N61 C41 H41A 109.4 . . ?
N57 C41 H41A 109.4 . . ?
N61 C41 H41B 109.4 . . ?
N57 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C39 N57 N58 108.6(5) . . ?
C39 N57 C41 129.9(6) . . ?
N58 N57 C41 121.2(5) . . ?
N59 N58 N57 106.4(6) . . ?
N58 N59 N60 110.8(6) . . ?
C39 N60 N59 105.7(5) . . ?
C39 N60 Fe3 128.2(4) . . ?
N59 N60 Fe3 125.9(4) . . ?
C40 N61 N62 108.9(5) . . ?
C40 N61 C41 129.9(6) . . ?
N62 N61 C41 121.1(6) . . ?
N63 N62 N61 106.3(6) . . ?
N62 N63 N64 110.3(6) . . ?
C40 N64 N63 106.2(5) . . ?
C40 N64 Fe4 129.7(4) . 1_554 ?
N63 N64 Fe4 124.1(4) . 1_554 ?
N68 C42 N65 108.4(6) . . ?
N68 C42 H42 125.8 . . ?
N65 C42 H42 125.8 . . ?
N72 C43 N69 108.4(6) . . ?
N72 C43 H43 125.8 . . ?
N69 C43 H43 125.8 . . ?
N69 C44 N65 111.8(5) . . ?
N69 C44 H44B 109.3 . . ?
N65 C44 H44B 109.3 . . ?
N69 C44 H44A 109.3 . . ?
N65 C44 H44A 109.3 . . ?
H44B C44 H44A 107.9 . . ?
C42 N65 N66 109.1(5) . . ?
C42 N65 C44 129.8(6) . . ?
N66 N65 C44 120.8(5) . . ?
N67 N66 N65 106.3(6) . . ?
N66 N67 N68 110.3(5) . . ?
C42 N68 N67 105.8(5) . . ?
C42 N68 Fe3 129.6(4) . . ?
N67 N68 Fe3 124.5(4) . . ?
C43 N69 N70 108.7(5) . . ?
C43 N69 C44 130.7(6) . . ?
N70 N69 C44 120.2(5) . . ?
N71 N70 N69 106.3(6) . . ?
N70 N71 N72 110.3(6) . . ?
C43 N72 N71 106.3(5) . . ?
C43 N72 Fe4 129.3(4) . . ?
N71 N72 Fe4 124.3(4) . . ?
N73 C45 C46 179.6(8) . . ?
C45 C46 C47 114.0(6) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.0(7) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 110.7(8) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
N74 C49 C48 176.7(11) . . ?
C45 N73 Fe3 155.0(5) . . ?
N75 C50 C51 177.6(8) . . ?
C50 C51 C52 119.2(10) . . ?
C50 C51 C52A 98.9(11) . . ?
C50 C51 H51A 107.5 . . ?
C52 C51 H51A 107.5 . . ?
C50 C51 H51B 107.5 . . ?
C52 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
C50 C51 H51C 112.0 . . ?
C52A C51 H51C 112.0 . . ?
C50 C51 H51D 112.0 . . ?
C52A C51 H51D 112.0 . . ?
H51C C51 H51D 109.7 . . ?
C51 C52 C53 112.6(13) . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
H52B C52 H52A 107.8 . . ?
C53A C52A C51 105.3(19) . . ?
C53A C52A H52C 110.7 . . ?
C51 C52A H52C 110.7 . . ?
C53A C52A H52D 110.7 . . ?
C51 C52A H52D 110.7 . . ?
H52C C52A H52D 108.8 . . ?
C54 C53 C52 110.0(13) . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
N76 C54 C53 171(2) . . ?
C54A C53A C52A 111(2) . . ?
C54A C53A H53C 109.4 . . ?
C52A C53A H53C 109.4 . . ?
C54A C53A H53D 109.4 . . ?
C52A C53A H53D 109.4 . . ?
H53C C53A H53D 108.0 . . ?
N76A C54A C53A 164(5) . . ?
C50 N75 Fe3 165.3(5) . . ?
N77 C55 C56 179.7(8) . . ?
C55 C56 C57 113.1(6) . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C57 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 113.6(7) . . ?
C58 C57 H57B 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C56 C57 H57A 108.8 . . ?
H57B C57 H57A 107.7 . . ?
C59 C58 C57 111.2(7) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
N78 C59 C58 177.4(9) . . ?
C55 N77 Fe4 154.7(5) . . ?
N79 C60 C61 174.5(9) . . ?
C60 C61 C62 113.9(10) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 113.5(10) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 112.0(14) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
N80 C64 C63 178.3(19) . . ?
C60 N79 Fe4 167.2(6) . . ?
N81 C65 C66 176.2(13) . . ?
C67 C66 C65 121.9(13) . . ?
C67 C66 H66A 106.9 . . ?
C65 C66 H66A 106.9 . . ?
C67 C66 H66B 106.9 . . ?
C65 C66 H66B 106.9 . . ?
H66A C66 H66B 106.7 . . ?
C66 C67 C68 113.1(12) . . ?
C66 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 110.1(11) . . ?
C69 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.2 . . ?
N82 C69 C68 177.3(13) . . ?
N83 C70 C71 168(3) . . ?
C70 C71 C72 115(2) . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 C73 109(2) . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
C73 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 98(2) . . ?
C74 C73 H73B 112.1 . . ?
C72 C73 H73B 112.1 . . ?
C74 C73 H73A 112.1 . . ?
C72 C73 H73A 112.1 . . ?
H73B C73 H73A 109.7 . . ?
N83 C70A C71A 172(3) . . ?
C72A C71A C70A 114(2) . . ?
C72A C71A H71C 108.9 . . ?
C70A C71A H71C 108.9 . . ?
C72A C71A H71D 108.9 . . ?
C70A C71A H71D 108.9 . . ?
H71C C71A H71D 107.7 . . ?
C73A C72A C71A 124(2) . . ?
C73A C72A H72C 106.4 . . ?
C71A C72A H72C 106.4 . . ?
C73A C72A H72D 106.4 . . ?
C71A C72A H72D 106.4 . . ?
H72C C72A H72D 106.5 . . ?
C72A C73A C74 130(2) . . ?
C72A C73A H73C 104.7 . . ?
C74 C73A H73C 104.7 . . ?
C72A C73A H73D 104.7 . . ?
C74 C73A H73D 104.7 . . ?
H73C C73A H73D 105.7 . . ?
N84 C74 C73A 165.6(16) . . ?
N84 C74 C73 161.6(18) . . ?
N85 C75 C76 177.4(11) . . ?
C75 C76 C77 111.9(9) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 110.7(8) . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 C79 114.8(9) . . ?
C77 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
C77 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
H78B C78 H78A 107.6 . . ?
N86 C79 C78 179.4(12) . . ?
N87 C80 C81 173(3) . . ?
C80 C81 C82 122(3) . . ?
C80 C81 H81A 106.9 . . ?
C82 C81 H81A 106.9 . . ?
C80 C81 H81B 106.9 . . ?
C82 C81 H81B 106.9 . . ?
H81A C81 H81B 106.7 . . ?
C83 C82 C81 132(6) . . ?
C83 C82 H82A 104.2 . . ?
C81 C82 H82A 104.2 . . ?
C83 C82 H82B 104.2 . . ?
C81 C82 H82B 104.2 . . ?
H82A C82 H82B 105.5 . . ?
C82 C83 C84 117(4) . . ?
C82 C83 H83A 108.0 . . ?
C84 C83 H83A 108.0 . . ?
C82 C83 H83B 108.0 . . ?
C84 C83 H83B 108.0 . . ?
H83A C83 H83B 107.3 . . ?
N88 C84 C83 179(5) . . ?
N87A C80A C81A 173(10) . . ?
C82A C81A C80A 108(3) . . ?
C82A C81A H81D 110.0 . . ?
C80A C81A H81D 110.0 . . ?
C82A C81A H81C 110.0 . . ?
C80A C81A H81C 110.0 . . ?
H81D C81A H81C 108.4 . . ?
C83A C82A C81A 117.9(18) . . ?
C83A C82A H82C 107.8 . . ?
C81A C82A H82C 107.8 . . ?
C83A C82A H82D 107.8 . . ?
C81A C82A H82D 107.8 . . ?
H82C C82A H82D 107.2 . . ?
C84A C83A C82A 114.8(19) . . ?
C84A C83A H83C 108.6 . . ?
C82A C83A H83C 108.6 . . ?
C84A C83A H83D 108.6 . . ?
C82A C83A H83D 108.6 . . ?
H83C C83A H83D 107.5 . . ?
N88A C84A C83A 176(4) . . ?
F4 B1 F2 110.8(10) . . ?
F4 B1 F1 112.7(8) . . ?
F2 B1 F1 110.7(11) . . ?
F4 B1 F3 114.5(11) . . ?
F2 B1 F3 101.0(10) . . ?
F1 B1 F3 106.6(8) . . ?
F8 B2 F7 111.5(9) . . ?
F8 B2 F6 111.0(7) . . ?
F7 B2 F6 111.3(8) . . ?
F8 B2 F5 108.0(8) . . ?
F7 B2 F5 105.8(7) . . ?
F6 B2 F5 109.2(9) . . ?
F10A B3 F12A 119(2) . . ?
F10A B3 F9 112.4(18) . . ?
F12A B3 F9 125(2) . . ?
F9 B3 F10 109.7(7) . . ?
F9 B3 F11 113.8(8) . . ?
F10 B3 F11 107.8(8) . . ?
F9 B3 F12 109.9(7) . . ?
F10 B3 F12 106.4(9) . . ?
F11 B3 F12 108.9(8) . . ?
F10A B3 F11A 110(3) . . ?
F12A B3 F11A 86(2) . . ?
F9 B3 F11A 96.0(14) . . ?
F13 B4 F14 109.49(9) . . ?
F13 B4 F15 109.50(9) . . ?
F14 B4 F15 109.45(9) . . ?
F13 B4 F16 109.46(9) . . ?
F14 B4 F16 109.46(9) . . ?
F15 B4 F16 109.48(9) . . ?
F13A B4A F16A 109.50(9) . . ?
F13A B4A F15A 109.47(9) . . ?
F16A B4A F15A 109.48(9) . . ?
F13A B4A F14A 109.43(9) . . ?
F16A B4A F14A 109.47(9) . . ?
F15A B4A F14A 109.47(9) . . ?
F19 B5 F17 113.6(9) . . ?
F19 B5 F18 111.0(10) . . ?
F17 B5 F18 109.0(11) . . ?
F19 B5 F20 111.2(10) . . ?
F17 B5 F20 114.7(10) . . ?
F18 B5 F20 96.0(8) . . ?
F23A B6 F22A 100(3) . . ?
F23A B6 F21 109(3) . . ?
F22A B6 F21 117.8(18) . . ?
F23A B6 F24A 108(4) . . ?
F22A B6 F24A 113(3) . . ?
F21 B6 F24A 108.4(18) . . ?
F21 B6 F23 113.0(8) . . ?
F21 B6 F24 110.4(7) . . ?
F23 B6 F24 110.1(10) . . ?
F21 B6 F22 115.0(8) . . ?
F23 B6 F22 105.9(9) . . ?
F24 B6 F22 101.9(8) . . ?
F28 B7 F25 111.4(9) . . ?
F28 B7 F27 112.1(16) . . ?
F25 B7 F27 110.2(10) . . ?
F28 B7 F26 108.8(11) . . ?
F25 B7 F26 111.3(15) . . ?
F27 B7 F26 102.8(9) . . ?
F31 B8 F30 115.3(13) . . ?
F31 B8 F32 118.2(12) . . ?
F30 B8 F32 113.5(11) . . ?
F32A B8 F30A 119(4) . . ?
F32A B8 F29 94(3) . . ?
F31 B8 F29 88.1(10) . . ?
F30 B8 F29 109.1(14) . . ?
F32 B8 F29 109.2(13) . . ?
F30A B8 F29 113.4(17) . . ?
F32A B8 F31A 108(3) . . ?
F30A B8 F31A 94(2) . . ?
F29 B8 F31A 130.0(19) . . ?

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
N4 C1 N1 N2 0.0(8) . . . . ?
N4 C1 N1 C3 175.1(6) . . . . ?
N5 C3 N1 C1 103.3(7) . . . . ?
N5 C3 N1 N2 -82.1(8) . . . . ?
C1 N1 N2 N3 -0.8(9) . . . . ?
C3 N1 N2 N3 -176.5(6) . . . . ?
N1 N2 N3 N4 1.3(10) . . . . ?
N1 C1 N4 N3 0.8(7) . . . . ?
N1 C1 N4 Fe1 -177.6(4) . . . . ?
N2 N3 N4 C1 -1.3(9) . . . . ?
N2 N3 N4 Fe1 177.2(6) . . . . ?
N8 C2 N5 N6 0.9(7) . . . . ?
N8 C2 N5 C3 176.7(5) . . . . ?
N1 C3 N5 C2 93.0(7) . . . . ?
N1 C3 N5 N6 -91.7(7) . . . . ?
C2 N5 N6 N7 -0.5(7) . . . . ?
C3 N5 N6 N7 -176.7(6) . . . . ?
N5 N6 N7 N8 -0.1(8) . . . . ?
N5 C2 N8 N7 -0.9(7) . . . . ?
N5 C2 N8 Fe2 -179.1(4) . . . 1_554 ?
N6 N7 N8 C2 0.6(7) . . . . ?
N6 N7 N8 Fe2 178.9(5) . . . 1_554 ?
N12 C4 N9 N10 -1.5(7) . . . . ?
N12 C4 N9 C6 -176.3(6) . . . . ?
N13 C6 N9 C4 -100.9(7) . . . . ?
N13 C6 N9 N10 84.7(8) . . . . ?
C4 N9 N10 N11 1.4(8) . . . . ?
C6 N9 N10 N11 176.9(6) . . . . ?
N9 N10 N11 N12 -0.9(9) . . . . ?
N9 C4 N12 N11 0.9(7) . . . . ?
N9 C4 N12 Fe1 -179.9(4) . . . . ?
N10 N11 N12 C4 0.0(8) . . . . ?
N10 N11 N12 Fe1 -179.3(5) . . . . ?
N16 C5 N13 N14 -0.3(7) . . . . ?
N16 C5 N13 C6 -175.1(5) . . . . ?
N9 C6 N13 C5 -84.4(8) . . . . ?
N9 C6 N13 N14 101.3(7) . . . . ?
C5 N13 N14 N15 -0.1(7) . . . . ?
C6 N13 N14 N15 175.4(5) . . . . ?
N13 N14 N15 N16 0.5(7) . . . . ?
N13 C5 N16 N15 0.6(6) . . . . ?
N13 C5 N16 Fe4 175.0(4) . . . 1_554 ?
N14 N15 N16 C5 -0.6(7) . . . . ?
N14 N15 N16 Fe4 -175.4(4) . . . 1_554 ?
N20 C7 N17 N18 -0.1(7) . . . . ?
N20 C7 N17 C9 173.5(5) . . . . ?
N21 C9 N17 C7 91.8(7) . . . . ?
N21 C9 N17 N18 -95.2(7) . . . . ?
C7 N17 N18 N19 0.3(8) . . . . ?
C9 N17 N18 N19 -174.1(6) . . . . ?
N17 N18 N19 N20 -0.3(8) . . . . ?
N17 C7 N20 N19 -0.1(7) . . . . ?
N17 C7 N20 Fe1 -176.4(4) . . . . ?
N18 N19 N20 C7 0.2(8) . . . . ?
N18 N19 N20 Fe1 177.1(5) . . . . ?
N24 C8 N21 N22 0.9(7) . . . . ?
N24 C8 N21 C9 172.8(6) . . . . ?
N17 C9 N21 N22 -91.6(7) . . . . ?
N17 C9 N21 C8 97.2(7) . . . . ?
C8 N21 N22 N23 -1.7(8) . . . . ?
C9 N21 N22 N23 -174.6(6) . . . . ?
N21 N22 N23 N24 2.0(9) . . . . ?
N21 C8 N24 N23 0.3(7) . . . . ?
N21 C8 N24 Fe4 178.3(4) . . . 1_564 ?
N22 N23 N24 C8 -1.4(8) . . . . ?
N22 N23 N24 Fe4 -179.8(5) . . . 1_564 ?
N28 C10 N25 N26 -1.3(8) . . . . ?
N28 C10 N25 C12 -177.0(6) . . . . ?
N29 C12 N25 C10 -93.2(8) . . . . ?
N29 C12 N25 N26 91.6(8) . . . . ?
C10 N25 N26 N27 1.8(9) . . . . ?
C12 N25 N26 N27 178.1(6) . . . . ?
N25 N26 N27 N28 -1.7(9) . . . . ?
N25 C10 N28 N27 0.3(7) . . . . ?
N25 C10 N28 Fe1 -179.4(4) . . . . ?
N26 N27 N28 C10 0.9(8) . . . . ?
N26 N27 N28 Fe1 -179.4(5) . . . . ?
N32 C11 N29 N30 0.1(7) . . . . ?
N32 C11 N29 C12 -173.5(6) . . . . ?
N25 C12 N29 C11 -102.6(7) . . . . ?
N25 C12 N29 N30 84.5(8) . . . . ?
C11 N29 N30 N31 0.4(8) . . . . ?
C12 N29 N30 N31 174.7(6) . . . . ?
N29 N30 N31 N32 -0.7(9) . . . . ?
N29 C11 N32 N31 -0.5(7) . . . . ?
N29 C11 N32 Fe2 177.0(4) . . . . ?
N30 N31 N32 C11 0.8(8) . . . . ?
N30 N31 N32 Fe2 -176.9(5) . . . . ?
C13 C14 C15 C16 69.7(9) . . . . ?
C14 C15 C16 C17 65.9(9) . . . . ?
C18 C19 C20 C21 -59.5(17) . . . . ?
C19 C20 C21 C22 -63.0(19) . . . . ?
C19 C20A C21A C22 -68(4) . . . . ?
C20A C21A C22 N36 162(5) . . . . ?
N40 C23 N37 N38 30(7) . . . . ?
N40 C23 N37 N38A -1.8(11) . . . . ?
N40 C23 N37 C25 -173.8(6) . . . . ?
N38 C23 N37 C25 156(7) . . . . ?
N41 C25 N37 N38 62(8) . . . . ?
N41 C25 N37 C23 -92.0(8) . . . . ?
N41 C25 N37 N38A 96.8(12) . . . . ?
C23 N37 N38 N39 -41(10) . . . . ?
C25 N37 N38 N39 159(5) . . . . ?
C25 N37 N38 C23 -160(6) . . . . ?
N37 N38 N39 N40 32(9) . . . . ?
C23 N38 N39 N40 7(4) . . . . ?
C23 N37 N38A N39A 2.1(15) . . . . ?
C25 N37 N38A N39A 175.1(9) . . . . ?
N37 N38A N39A N40 -1.7(18) . . . . ?
N37 C23 N40 N39A 0.8(9) . . . . ?
N37 C23 N40 N39 -5(5) . . . . ?
N38 C23 N40 N39 11(6) . . . . ?
N37 C23 N40 Fe2 179.2(4) . . . . ?
N38 C23 N40 Fe2 -165(4) . . . . ?
N38A N39A N40 C23 0.6(15) . . . . ?
N38A N39A N40 Fe2 -178.0(11) . . . . ?
N38 N39 N40 C23 -12(7) . . . . ?
N38 N39 N40 Fe2 164(4) . . . . ?
N44 C24 N41 N42 0.2(7) . . . . ?
N44 C24 N41 C25 -173.4(6) . . . . ?
N37 C25 N41 N42 90.3(8) . . . . ?
N37 C25 N41 C24 -96.9(7) . . . . ?
C24 N41 N42 N43 -1.0(9) . . . . ?
C25 N41 N42 N43 173.3(7) . . . . ?
N41 N42 N43 N44 1.5(10) . . . . ?
N41 C24 N44 N43 0.7(7) . . . . ?
N41 C24 N44 Fe3 178.8(4) . . . . ?
N42 N43 N44 C24 -1.3(9) . . . . ?
N42 N43 N44 Fe3 -179.7(6) . . . . ?
N48 C26 N45 N46 -0.2(8) . . . . ?
N48 C26 N45 C28 176.3(6) . . . . ?
N49 C28 N45 C26 100.2(8) . . . . ?
N49 C28 N45 N46 -83.7(8) . . . . ?
C26 N45 N46 N47 0.1(9) . . . . ?
C28 N45 N46 N47 -176.8(7) . . . . ?
N45 N46 N47 N48 0.1(10) . . . . ?
N45 C26 N48 N47 0.2(7) . . . . ?
N45 C26 N48 Fe2 -178.8(4) . . . . ?
N46 N47 N48 C26 -0.2(9) . . . . ?
N46 N47 N48 Fe2 179.0(6) . . . . ?
N52 C27 N49 N50 0.2(8) . . . . ?
N52 C27 N49 C28 174.7(6) . . . . ?
N45 C28 N49 C27 86.5(8) . . . . ?
N45 C28 N49 N50 -99.6(7) . . . . ?
C27 N49 N50 N51 -0.1(8) . . . . ?
C28 N49 N50 N51 -175.2(6) . . . . ?
N49 N50 N51 N52 0.0(8) . . . . ?
N49 C27 N52 N51 -0.2(7) . . . . ?
N49 C27 N52 Fe3 -176.0(4) . . . 1_565 ?
N50 N51 N52 C27 0.1(8) . . . . ?
N50 N51 N52 Fe3 176.3(5) . . . 1_565 ?
C29 C30 C31 C32 -68.3(10) . . . . ?
C30 C31 C32 C33 -65.8(11) . . . . ?
C34 C35 C36 C37 74.3(18) . . . . ?
N55 C34 C35A C36A 123(2) . . . . ?
C34 C35A C36A C37 -87(3) . . . . ?
C35A C36A C37 C38 -78(2) . . . . ?
C35 C36 C37 C38 -168.8(13) . . . . ?
C36A C37 C38 N56A -90(6) . . . . ?
C35A C34 N55 Fe2 -48(5) . . . . ?
N60 C39 N57 N58 -0.6(7) . . . . ?
N60 C39 N57 C41 -174.3(5) . . . . ?
N61 C41 N57 C39 -91.1(8) . . . . ?
N61 C41 N57 N58 95.8(7) . . . . ?
C39 N57 N58 N59 1.3(8) . . . . ?
C41 N57 N58 N59 175.6(6) . . . . ?
N57 N58 N59 N60 -1.4(8) . . . . ?
N57 C39 N60 N59 -0.2(7) . . . . ?
N57 C39 N60 Fe3 174.3(4) . . . . ?
N58 N59 N60 C39 1.1(8) . . . . ?
N58 N59 N60 Fe3 -173.6(5) . . . . ?
N64 C40 N61 N62 0.0(8) . . . . ?
N64 C40 N61 C41 -177.2(6) . . . . ?
N57 C41 N61 C40 -99.7(8) . . . . ?
N57 C41 N61 N62 83.4(8) . . . . ?
C40 N61 N62 N63 0.1(9) . . . . ?
C41 N61 N62 N63 177.6(6) . . . . ?
N61 N62 N63 N64 -0.1(9) . . . . ?
N61 C40 N64 N63 -0.1(7) . . . . ?
N61 C40 N64 Fe4 -179.9(4) . . . 1_554 ?
N62 N63 N64 C40 0.1(9) . . . . ?
N62 N63 N64 Fe4 179.9(5) . . . 1_554 ?
N68 C42 N65 N66 0.8(7) . . . . ?
N68 C42 N65 C44 175.2(6) . . . . ?
N69 C44 N65 C42 102.4(7) . . . . ?
N69 C44 N65 N66 -83.8(8) . . . . ?
C42 N65 N66 N67 -1.4(8) . . . . ?
C44 N65 N66 N67 -176.4(6) . . . . ?
N65 N66 N67 N68 1.4(9) . . . . ?
N65 C42 N68 N67 0.1(7) . . . . ?
N65 C42 N68 Fe3 -177.7(4) . . . . ?
N66 N67 N68 C42 -0.9(8) . . . . ?
N66 N67 N68 Fe3 177.0(5) . . . . ?
N72 C43 N69 N70 1.3(7) . . . . ?
N72 C43 N69 C44 174.5(5) . . . . ?
N65 C44 N69 C43 90.5(8) . . . . ?
N65 C44 N69 N70 -96.9(7) . . . . ?
C43 N69 N70 N71 -0.8(8) . . . . ?
C44 N69 N70 N71 -174.9(6) . . . . ?
N69 N70 N71 N72 0.1(8) . . . . ?
N69 C43 N72 N71 -1.2(7) . . . . ?
N69 C43 N72 Fe4 -177.0(4) . . . . ?
N70 N71 N72 C43 0.7(8) . . . . ?
N70 N71 N72 Fe4 176.8(5) . . . . ?
C45 C46 C47 C48 -72.9(9) . . . . ?
C46 C47 C48 C49 -60.9(9) . . . . ?
C50 C51 C52 C53 -73.7(16) . . . . ?
C50 C51 C52A C53A 174(2) . . . . ?
C51 C52 C53 C54 179.5(14) . . . . ?
C51 C52A C53A C54A 180(3) . . . . ?
C52A C53A C54A N76A -81(17) . . . . ?
C55 C56 C57 C58 74.7(8) . . . . ?
C56 C57 C58 C59 63.1(9) . . . . ?
C60 C61 C62 C63 58.4(13) . . . . ?
C61 C62 C63 C64 61.9(16) . . . . ?
C65 C66 C67 C68 -173.5(15) . . . . ?
C66 C67 C68 C69 -171.1(14) . . . . ?
N83 C70 C71 C72 22(18) . . . . ?
C70 C71 C72 C73 162(2) . . . . ?
C71 C72 C73 C74 161(2) . . . . ?
C70A C71A C72A C73A 163(3) . . . . ?
C71A C72A C73A C74 -21(5) . . . . ?
C72A C73A C74 N84 -111(6) . . . . ?
C72 C73 C74 N84 113(5) . . . . ?
C75 C76 C77 C78 -175.2(9) . . . . ?
C76 C77 C78 C79 -179.9(9) . . . . ?
C80 C81 C82 C83 83(9) . . . . ?
C81 C82 C83 C84 170(4) . . . . ?
C80A C81A C82A C83A -151(3) . . . . ?
C81A C82A C83A C84A -150(3) . . . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_3_1_99a2mo_1_80_00
_database_code_depnum_ccdc_archive 'CCDC 2332605'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H80 Fe4 N80, 4(C5 H6 N2), 8(B F4)'
_chemical_formula_sum            'C84 H104 B8 F32 Fe4 N88'
_chemical_formula_weight         3264.43

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                   18.9389(4)
_cell_length_b                   19.4264(3)
_cell_length_c                   19.5685(3)
_cell_angle_alpha                90.0460(10)
_cell_angle_beta                 104.760(2)
_cell_angle_gamma                103.591(2)
_cell_volume                     6752.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    24498
_cell_measurement_theta_min      1.8560
_cell_measurement_theta_max      34.3010

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  40.00   0.50   15.00    --    0.06  36.00 -46.54   50
  2  ω     15.00  40.00   0.50   15.00    --    0.06  35.00  61.28   50
  3  ω    -48.00  19.00   0.50   15.00    --   -8.00 -14.00 106.32  134
  4  ω    -51.00 -26.00   0.50   15.00    --  -16.00 145.00-159.19   50
  5  ω    -50.00 -25.00   0.50   15.00    --  -16.00 143.00 -27.96   50
  6  ω    -36.00  -9.00   0.50   15.00    --  -20.00 116.00  46.95   54
  7  ω    -41.00 -15.00   0.50   15.00    --  -20.00 123.00 -86.90   52
  8  ω    -40.00 -14.00   0.50   15.00    --  -20.00 121.00 -49.86   52
  9  ω    -19.00   7.00   0.50   15.00    --  -32.00  32.00 -67.73   52
 10  ω    -17.00  10.00   0.50   15.00    --  -32.00  36.00 -30.38   54
 11  ω     -4.00  23.00   0.50   15.00    --   36.00 -33.00-131.34   54
 12  ω     -6.00  22.00   0.50   15.00    --   36.00 -34.00  27.86   56
;
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            27531
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             27531
_reflns_number_gt                20692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0574P)²+29.0637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27531
_refine_ls_number_parameters     2173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.25371(3) 0.79624(3) 0.19343(3) 0.01347(13) Uani 1 1 d . . . . .
Fe2 Fe 0.25027(3) 0.81028(3) 0.69372(3) 0.01303(13) Uani 1 1 d . . . . .
Fe3 Fe 0.24391(3) 0.30472(3) 0.69046(3) 0.01373(13) Uani 1 1 d . . . . .
Fe4 Fe 0.24671(4) 0.29921(3) 1.19278(3) 0.01658(14) Uani 1 1 d . . . . .
C1 C 0.2669(3) 0.8855(2) 0.0658(3) 0.0230(10) Uani 1 1 d . . . . .
H1 H 0.311816 0.918716 0.090012 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2273(3) 0.8764(2) -0.1749(2) 0.0193(9) Uani 1 1 d . . . . .
H2 H 0.174521 0.870105 -0.193301 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2452(3) 0.9367(3) -0.0547(3) 0.0240(10) Uani 1 1 d . . . . .
H3A H 0.284979 0.978869 -0.031371 0.029 Uiso 1 1 calc R U . . .
H3B H 0.198837 0.952594 -0.075866 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2311(2) 0.8863(2) -0.0021(2) 0.0218(9) Uani 1 1 d . . . . .
N2 N 0.1704(2) 0.8294(2) -0.0165(2) 0.0297(10) Uani 1 1 d . . . . .
N3 N 0.1708(2) 0.7972(2) 0.0409(2) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.2312(2) 0.8323(2) 0.0939(2) 0.0189(8) Uani 1 1 d . . . . .
N5 N 0.2686(2) 0.9058(2) -0.1104(2) 0.0205(8) Uani 1 1 d . . . . .
N6 N 0.3409(2) 0.9049(2) -0.1038(2) 0.0304(10) Uani 1 1 d . . . . .
N7 N 0.3435(2) 0.8762(2) -0.1621(2) 0.0280(10) Uani 1 1 d . . . . .
N8 N 0.2729(2) 0.8581(2) -0.2077(2) 0.0182(8) Uani 1 1 d . . . . .
C4 C 0.2272(3) 0.6584(2) 0.1045(2) 0.0188(9) Uani 1 1 d . . . . .
H4 H 0.176165 0.656055 0.080757 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2648(3) 0.4452(2) 0.1192(2) 0.0192(9) Uani 1 1 d . . . . .
H5 H 0.318195 0.455590 0.132537 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2451(3) 0.5496(2) 0.0461(2) 0.0206(10) Uani 1 1 d . . . . .
H6A H 0.202850 0.553794 0.005794 0.025 Uiso 1 1 calc R U . . .
H6B H 0.288258 0.547085 0.027178 0.025 Uiso 1 1 calc R U . . .
N9 N 0.2663(2) 0.61258(19) 0.0950(2) 0.0183(8) Uani 1 1 d . . . . .
N10 N 0.3363(3) 0.6333(2) 0.1375(3) 0.0333(11) Uani 1 1 d . . . . .
N11 N 0.3393(3) 0.6910(2) 0.1730(2) 0.0316(10) Uani 1 1 d . . . . .
N12 N 0.2716(2) 0.7077(2) 0.1530(2) 0.0180(8) Uani 1 1 d . . . . .
N13 N 0.2230(2) 0.48478(19) 0.0803(2) 0.0181(8) Uani 1 1 d . . . . .
N14 N 0.1489(2) 0.4531(2) 0.0728(2) 0.0232(9) Uani 1 1 d . . . . .
N15 N 0.1474(2) 0.3958(2) 0.1060(2) 0.0230(9) Uani 1 1 d . . . . .
N16 N 0.2194(2) 0.38931(19) 0.1358(2) 0.0177(8) Uani 1 1 d . . . . .
C7 C 0.2795(3) 0.9399(2) 0.2730(2) 0.0196(10) Uani 1 1 d . . . . .
H7 H 0.332795 0.948432 0.288640 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2315(3) 1.1513(2) 0.2662(3) 0.0226(10) Uani 1 1 d . . . . .
H8 H 0.178481 1.141325 0.259291 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2600(3) 1.0456(2) 0.3347(3) 0.0231(10) Uani 1 1 d . . . . .
H9A H 0.305272 1.044022 0.372786 0.028 Uiso 1 1 calc R U . . .
H9B H 0.218840 1.046676 0.357089 0.028 Uiso 1 1 calc R U . . .
N17 N 0.2384(2) 0.9819(2) 0.2878(2) 0.0219(9) Uani 1 1 d . . . . .
N18 N 0.1649(3) 0.9520(2) 0.2564(3) 0.0367(12) Uani 1 1 d . . . . .
N19 N 0.1626(2) 0.8934(2) 0.2234(3) 0.0329(11) Uani 1 1 d . . . . .
N20 N 0.2341(2) 0.8845(2) 0.2333(2) 0.0195(8) Uani 1 1 d . . . . .
N21 N 0.2758(2) 1.1106(2) 0.2978(2) 0.0198(8) Uani 1 1 d . . . . .
N22 N 0.3471(2) 1.1418(2) 0.2985(3) 0.0301(10) Uani 1 1 d . . . . .
N23 N 0.3453(2) 1.1999(2) 0.2671(3) 0.0300(10) Uani 1 1 d . . . . .
N24 N 0.2728(2) 1.2074(2) 0.2461(2) 0.0208(8) Uani 1 1 d . . . . .
C10 C 0.2314(3) 0.7186(3) 0.3255(3) 0.0260(11) Uani 1 1 d . . . . .
H10 H 0.179188 0.698124 0.306527 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2719(3) 0.7358(2) 0.5645(2) 0.0190(9) Uani 1 1 d . . . . .
H11 H 0.322058 0.733393 0.586376 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2505(3) 0.6689(3) 0.4466(3) 0.0258(11) Uani 1 1 d . . . . .
H12A H 0.292317 0.647777 0.470522 0.031 Uiso 1 1 calc R U . . .
H12B H 0.205988 0.629664 0.425863 0.031 Uiso 1 1 calc R U . . .
N25 N 0.2716(2) 0.7107(2) 0.3902(2) 0.0237(9) Uani 1 1 d . . . . .
N26 N 0.3428(3) 0.7462(3) 0.3964(3) 0.0501(15) Uani 1 1 d . . . . .
N27 N 0.3446(3) 0.7760(3) 0.3383(3) 0.0456(14) Uani 1 1 d . . . . .
N28 N 0.2756(2) 0.7590(2) 0.2923(2) 0.0202(8) Uani 1 1 d . . . . .
N29 N 0.2330(2) 0.7115(2) 0.4990(2) 0.0214(8) Uani 1 1 d . . . . .
N30 N 0.1637(2) 0.7242(3) 0.4869(2) 0.0301(10) Uani 1 1 d . . . . .
N31 N 0.1618(2) 0.7561(2) 0.5437(2) 0.0274(10) Uani 1 1 d . . . . .
N32 N 0.2285(2) 0.76402(19) 0.5941(2) 0.0168(8) Uani 1 1 d . . . . .
C13 C 0.0813(3) 0.7269(2) 0.1654(2) 0.0198(10) Uani 1 1 d . . . . .
C14 C -0.0012(3) 0.7014(3) 0.1463(3) 0.0256(11) Uani 1 1 d . . . . .
H14A H -0.024141 0.742437 0.137123 0.031 Uiso 1 1 calc R U . . .
H14B H -0.016911 0.677416 0.186500 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0301(3) 0.6497(3) 0.0806(3) 0.0268(11) Uani 1 1 d . . . . .
H15A H -0.007401 0.670941 0.042793 0.032 Uiso 1 1 calc R U . . .
H15B H -0.085317 0.642559 0.063203 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0116(3) 0.5776(3) 0.0949(3) 0.0297(11) Uani 1 1 d . . . . .
H16A H -0.027666 0.547655 0.050107 0.036 Uiso 1 1 calc R U . . .
H16B H 0.043388 0.584346 0.113944 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0506(3) 0.5418(3) 0.1462(3) 0.0328(12) Uani 1 1 d . . . . .
N33 N 0.1447(2) 0.7479(2) 0.1776(2) 0.0196(8) Uani 1 1 d . . . . .
N34 N -0.0813(3) 0.5178(3) 0.1872(3) 0.0492(15) Uani 1 1 d . . . . .
C18 C 0.4237(3) 0.8711(3) 0.2127(3) 0.0270(11) Uani 1 1 d . . . . .
C19 C 0.5023(3) 0.9045(3) 0.2153(3) 0.0399(14) Uani 1 1 d . . . . .
H19A H 0.533242 0.869765 0.229681 0.048 Uiso 1 1 calc R U . . .
H19B H 0.521339 0.944960 0.251315 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5101(4) 0.9312(3) 0.1425(4) 0.0529(19) Uani 1 1 d . . . . .
H20A H 0.481226 0.967761 0.129884 0.064 Uiso 1 1 calc R U . . .
H20B H 0.563706 0.954004 0.146624 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4827(4) 0.8728(4) 0.0826(3) 0.0470(17) Uani 1 1 d . . . . .
H21A H 0.429156 0.849420 0.078204 0.056 Uiso 1 1 calc R U . . .
H21B H 0.486343 0.894183 0.037365 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5282(4) 0.8191(3) 0.0965(3) 0.0385(14) Uani 1 1 d . . . . .
N35 N 0.3620(3) 0.8462(2) 0.2071(2) 0.0242(9) Uani 1 1 d . . . . .
N36 N 0.5631(3) 0.7783(3) 0.1096(3) 0.0461(13) Uani 1 1 d . . . . .
C23 C 0.2781(3) 0.6780(3) 0.7708(3) 0.0244(10) Uani 1 1 d . . . . .
H23 H 0.331107 0.690692 0.777545 0.029 Uiso 0.528(16) 1 calc R U P A 1
H23A H 0.331105 0.694800 0.788244 0.029 Uiso 0.472(16) 1 calc R U P A 2
C24 C 0.2308(3) 0.4411(2) 0.7639(2) 0.0209(10) Uani 1 1 d . . . . .
H24 H 0.179648 0.424277 0.764446 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2622(3) 0.5619(3) 0.8309(3) 0.0277(11) Uani 1 1 d . . . . .
H25A H 0.223219 0.539950 0.854931 0.033 Uiso 0.528(16) 1 calc R U P A 1
H25B H 0.309349 0.580682 0.868344 0.033 Uiso 0.528(16) 1 calc R U P A 1
H25C H 0.308765 0.584068 0.867767 0.033 Uiso 0.472(16) 1 calc R U P A 2
H25D H 0.221663 0.542924 0.854139 0.033 Uiso 0.472(16) 1 calc R U P A 2
N37 N 0.2408(8) 0.6199(7) 0.7971(8) 0.024(3) Uani 0.528(16) 1 d . . P A 1
N38 N 0.1706(5) 0.6279(5) 0.7885(7) 0.035(4) Uani 0.528(16) 1 d . . P A 1
N39 N 0.1671(5) 0.6843(5) 0.7558(8) 0.032(3) Uani 0.528(16) 1 d . . P A 1
N37A N 0.2398(9) 0.6162(8) 0.7784(8) 0.013(3) Uiso 0.472(16) 1 d . . P A 2
N38A N 0.1679(5) 0.6062(5) 0.7375(7) 0.027(3) Uani 0.472(16) 1 d . . P A 2
N39A N 0.1643(5) 0.6659(5) 0.7080(7) 0.029(3) Uani 0.472(16) 1 d . . P A 2
N40 N 0.2331(2) 0.7140(2) 0.7355(2) 0.0204(8) Uani 1 1 d . . . . .
N41 N 0.2748(2) 0.5049(2) 0.7894(2) 0.0240(9) Uani 1 1 d . . . . .
N42 N 0.3438(3) 0.5085(2) 0.7807(3) 0.0464(14) Uani 1 1 d . . . . .
N43 N 0.3402(3) 0.4489(2) 0.7483(3) 0.0438(13) Uani 1 1 d . . . . .
N44 N 0.2699(2) 0.4057(2) 0.7381(2) 0.0206(8) Uani 1 1 d . . . . .
C26 C 0.2249(3) 0.9363(2) 0.6069(2) 0.0178(9) Uani 1 1 d . . . . .
H26 H 0.174658 0.914318 0.581371 0.021 Uiso 1 1 calc R U . . .
C27 C 0.2624(3) 1.1700(3) 0.6209(3) 0.0226(10) Uani 1 1 d . . . . .
H27 H 0.315726 1.185031 0.631534 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2412(3) 1.0539(2) 0.5503(3) 0.0229(10) Uani 1 1 d . . . . .
H28A H 0.198238 1.030164 0.510532 0.027 Uiso 1 1 calc R U . . .
H28B H 0.283920 1.075481 0.530619 0.027 Uiso 1 1 calc R U . . .
N45 N 0.2624(2) 1.0014(2) 0.5994(2) 0.0209(8) Uani 1 1 d . . . . .
N46 N 0.3317(3) 1.0133(2) 0.6449(3) 0.0407(13) Uani 1 1 d . . . . .
N47 N 0.3343(2) 0.9566(2) 0.6780(3) 0.0359(12) Uani 1 1 d . . . . .
N48 N 0.2681(2) 0.90746(19) 0.6548(2) 0.0174(8) Uani 1 1 d . . . . .
N49 N 0.2200(2) 1.1097(2) 0.5855(2) 0.0203(8) Uani 1 1 d . . . . .
N50 N 0.1469(2) 1.1067(2) 0.5797(3) 0.0319(10) Uani 1 1 d . . . . .
N51 N 0.1465(3) 1.1647(2) 0.6127(3) 0.0306(10) Uani 1 1 d . . . . .
N52 N 0.2176(2) 1.2049(2) 0.6386(2) 0.0190(8) Uani 1 1 d . . . . .
C29 C 0.0780(3) 0.8009(2) 0.6635(2) 0.0213(10) Uani 1 1 d . . . . .
C30 C -0.0041(3) 0.7891(3) 0.6415(3) 0.0309(12) Uani 1 1 d . . . . .
H30A H -0.021555 0.805682 0.680750 0.037 Uiso 1 1 calc R U . . .
H30B H -0.027163 0.737614 0.631656 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0305(3) 0.8281(4) 0.5755(3) 0.0417(15) Uani 1 1 d . . . . .
H31A H -0.085453 0.809394 0.555928 0.050 Uiso 1 1 calc R U . . .
H31B H -0.005588 0.817905 0.539195 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0136(4) 0.9090(3) 0.5899(3) 0.0439(16) Uani 1 1 d . . . . .
H32A H 0.040508 0.927776 0.613807 0.053 Uiso 1 1 calc R U . . .
H32B H -0.025211 0.931940 0.544685 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0590(4) 0.9246(4) 0.6346(4) 0.057(2) Uani 1 1 d . . . . .
N53 N 0.1417(2) 0.8081(2) 0.6773(2) 0.0202(8) Uani 1 1 d . . . . .
N54 N -0.1041(18) 0.9279(15) 0.660(2) 0.034(8) Uani 0.57(8) 1 d . . P B 3
N54A N -0.079(3) 0.9474(19) 0.689(2) 0.050(5) Uani 0.43(8) 1 d . . P B 4
C34 C 0.4192(3) 0.8134(3) 0.7255(3) 0.0266(11) Uani 1 1 d . . . . .
C35 C 0.5003(3) 0.8197(3) 0.7471(3) 0.0358(13) Uani 1 1 d . . . . .
H35A H 0.521344 0.831241 0.705948 0.043 Uiso 1 1 calc R U . . .
H35B H 0.509979 0.773781 0.763340 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5390(4) 0.8768(3) 0.8060(3) 0.0421(14) Uani 1 1 d . . . . .
H36A H 0.520434 0.919973 0.793765 0.050 Uiso 1 1 calc R U . . .
H36B H 0.593818 0.889005 0.810338 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5250(3) 0.8532(3) 0.8778(3) 0.0295(12) Uani 1 1 d . . . . .
H37A H 0.470468 0.843228 0.874475 0.035 Uiso 1 1 calc R U . . .
H37B H 0.541773 0.809074 0.889494 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5657(3) 0.9083(3) 0.9335(3) 0.0417(14) Uani 1 1 d . . . . .
N55 N 0.3569(2) 0.8100(2) 0.7098(2) 0.0217(8) Uani 1 1 d . . . . .
N56 N 0.5984(4) 0.9528(4) 0.9758(4) 0.075(2) Uani 1 1 d . . . . .
C39 C 0.2244(3) 0.3707(2) 0.5476(2) 0.0187(9) Uani 1 1 d . . . . .
H39 H 0.171148 0.361316 0.538297 0.022 Uiso 1 1 calc R U . . .
C40 C 0.2608(3) 0.3900(2) 0.3323(3) 0.0218(10) Uani 1 1 d . . . . .
H40 H 0.308811 0.419084 0.332715 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2429(3) 0.4421(3) 0.4431(3) 0.0281(11) Uani 1 1 d . . . . .
H41A H 0.199013 0.460451 0.445494 0.034 Uiso 1 1 calc R U . . .
H41B H 0.284422 0.482986 0.440370 0.034 Uiso 1 1 calc R U . . .
N57 N 0.2663(2) 0.4054(2) 0.5069(2) 0.0227(9) Uani 1 1 d . . . . .
N58 N 0.3390(3) 0.4077(3) 0.5369(2) 0.0410(12) Uani 1 1 d . . . . .
N59 N 0.3411(3) 0.3752(3) 0.5944(2) 0.0370(11) Uani 1 1 d . . . . .
N60 N 0.2703(2) 0.3518(2) 0.6029(2) 0.0192(8) Uani 1 1 d . . . . .
N61 N 0.2231(2) 0.3945(2) 0.3803(2) 0.0209(8) Uani 1 1 d . . . . .
N62 N 0.1583(3) 0.3444(3) 0.3617(2) 0.0364(11) Uani 1 1 d . . . . .
N63 N 0.1569(3) 0.3115(3) 0.3041(2) 0.0369(12) Uani 1 1 d . . . . .
N64 N 0.2212(2) 0.3391(2) 0.2844(2) 0.0214(8) Uani 1 1 d . . . . .
C42 C 0.2579(3) 0.2270(2) 0.8284(3) 0.0213(10) Uani 1 1 d . . . . .
H42 H 0.306835 0.221250 0.830442 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2204(3) 0.2197(2) 1.0441(3) 0.0220(10) Uani 1 1 d . . . . .
H43 H 0.167144 0.206663 1.035724 0.026 Uiso 1 1 calc R U . . .
C44 C 0.2344(3) 0.1614(3) 0.9344(3) 0.0274(11) Uani 1 1 d . . . . .
H44A H 0.274001 0.137424 0.930243 0.033 Uiso 1 1 calc R U . . .
H44B H 0.188385 0.124237 0.933882 0.033 Uiso 1 1 calc R U . . .
N65 N 0.2188(2) 0.2041(2) 0.8741(2) 0.0233(9) Uani 1 1 d . . . . .
N66 N 0.1522(3) 0.2233(3) 0.8541(2) 0.0345(11) Uani 1 1 d . . . . .
N67 N 0.1523(3) 0.2563(3) 0.7973(2) 0.0330(11) Uani 1 1 d . . . . .
N68 N 0.2185(2) 0.25907(19) 0.7795(2) 0.0184(8) Uani 1 1 d . . . . .
N69 N 0.2590(2) 0.2039(2) 1.0011(2) 0.0232(9) Uani 1 1 d . . . . .
N70 N 0.3330(3) 0.2299(3) 1.0316(3) 0.0413(12) Uani 1 1 d . . . . .
N71 N 0.3380(3) 0.2617(3) 1.0906(3) 0.0408(12) Uani 1 1 d . . . . .
N72 N 0.2682(2) 0.2565(2) 1.1003(2) 0.0210(8) Uani 1 1 d . . . . .
C45 C 0.0705(3) 0.2854(2) 0.6321(2) 0.0224(10) Uani 1 1 d . . . . .
C46 C -0.0105(3) 0.2573(3) 0.6065(3) 0.0292(12) Uani 1 1 d . . . . .
H46A H -0.021972 0.232374 0.559360 0.035 Uiso 1 1 calc R U . . .
H46B H -0.035217 0.297290 0.600689 0.035 Uiso 1 1 calc R U . . .
C47 C -0.0437(3) 0.2057(3) 0.6562(3) 0.0332(12) Uani 1 1 d . . . . .
H47A H -0.025743 0.228225 0.704965 0.040 Uiso 1 1 calc R U . . .
H47B H -0.099204 0.197432 0.641748 0.040 Uiso 1 1 calc R U . . .
C48 C -0.0231(3) 0.1338(3) 0.6570(3) 0.0299(12) Uani 1 1 d . . . . .
H48A H 0.032273 0.141310 0.673707 0.036 Uiso 1 1 calc R U . . .
H48B H -0.045795 0.103791 0.690447 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0496(3) 0.0969(3) 0.5864(3) 0.0296(12) Uani 1 1 d . . . . .
N73 N 0.1342(2) 0.3054(2) 0.6526(2) 0.0229(9) Uani 1 1 d . . . . .
N74 N -0.0722(3) 0.0703(3) 0.5307(3) 0.0366(11) Uani 1 1 d . . . . .
C50 C 0.4147(3) 0.3052(2) 0.7389(3) 0.0234(10) Uani 1 1 d . . . . .
C51 C 0.4969(3) 0.3187(3) 0.7546(3) 0.0324(12) Uani 1 1 d . . . . .
H51A H 0.510406 0.274104 0.744855 0.039 Uiso 1 1 calc R U . . .
H51B H 0.518871 0.332927 0.805578 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5309(4) 0.3759(3) 0.7117(3) 0.0407(14) Uani 1 1 d . . . . .
H52A H 0.505502 0.415223 0.709366 0.049 Uiso 1 1 calc R U . . .
H52B H 0.584847 0.395037 0.735912 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5240(4) 0.3491(3) 0.6387(3) 0.0414(14) Uani 1 1 d . . . . .
H53A H 0.542911 0.305544 0.640617 0.050 Uiso 1 1 calc R U . . .
H53B H 0.470241 0.336481 0.611971 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5664(4) 0.4021(4) 0.6018(4) 0.0507(17) Uani 1 1 d . . . . .
N75 N 0.3516(2) 0.2978(2) 0.7255(2) 0.0212(8) Uani 1 1 d . . . . .
N76 N 0.6009(4) 0.4445(4) 0.5748(3) 0.0664(19) Uani 1 1 d . . . . .
C55 C 0.0695(3) 0.2460(2) 1.1348(2) 0.0198(10) Uani 1 1 d . . . . .
C56 C -0.0092(3) 0.2487(4) 1.1085(3) 0.0417(15) Uani 1 1 d . . . . .
H56A H -0.039255 0.199726 1.092623 0.050 Uiso 0.657(14) 1 calc R U P C 5
H56B H -0.013338 0.276757 1.066085 0.050 Uiso 0.657(14) 1 calc R U P C 5
H56C H -0.044152 0.202630 1.111090 0.050 Uiso 0.343(14) 1 calc R U P C 6
H56D H -0.020474 0.263808 1.059410 0.050 Uiso 0.343(14) 1 calc R U P C 6
C57 C -0.0448(6) 0.2781(6) 1.1566(5) 0.025(2) Uani 0.657(14) 1 d . . P C 5
H57A H -0.028617 0.262063 1.204812 0.030 Uiso 0.657(14) 1 calc R U P C 5
H57B H -0.100256 0.261722 1.139688 0.030 Uiso 0.657(14) 1 calc R U P C 5
C58 C -0.0203(4) 0.3606(4) 1.1579(4) 0.023(2) Uani 0.657(14) 1 d . . P C 5
H58A H -0.035113 0.382504 1.196075 0.028 Uiso 0.657(14) 1 calc R U P C 5
H58B H 0.034921 0.376909 1.165795 0.028 Uiso 0.657(14) 1 calc R U P C 5
C57A C -0.0114(12) 0.3131(10) 1.1692(8) 0.020(4) Uani 0.343(14) 1 d . . P C 6
H57C H -0.007814 0.294042 1.216566 0.024 Uiso 0.343(14) 1 calc R U P C 6
H57D H 0.031242 0.354988 1.173068 0.024 Uiso 0.343(14) 1 calc R U P C 6
C58A C -0.0854(8) 0.3337(8) 1.1424(9) 0.027(4) Uani 0.343(14) 1 d . . P C 6
H58C H -0.097349 0.360910 1.178894 0.033 Uiso 0.343(14) 1 calc R U P C 6
H58D H -0.127858 0.292252 1.122740 0.033 Uiso 0.343(14) 1 calc R U P C 6
C59 C -0.0618(6) 0.3806(4) 1.0841(4) 0.069(3) Uani 1 1 d . . . . .
N77 N 0.1309(2) 0.2443(2) 1.1564(2) 0.0221(8) Uani 1 1 d . . . . .
N78 N -0.0815(3) 0.3994(2) 1.0295(3) 0.0337(11) Uani 1 1 d . . . . .
C60 C 0.4244(3) 0.3816(3) 1.2545(3) 0.0235(10) Uani 1 1 d . . . . .
C61 C 0.5023(3) 0.4136(3) 1.2929(3) 0.0409(14) Uani 1 1 d . . . . .
H61A H 0.521485 0.457113 1.270410 0.049 Uiso 1 1 calc R U . . .
H61B H 0.533778 0.380050 1.290392 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5086(4) 0.4326(4) 1.3721(4) 0.056(2) Uani 1 1 d . . . . .
H62A H 0.562137 0.452801 1.396847 0.067 Uiso 1 1 calc R U . . .
H62B H 0.480882 0.469524 1.374360 0.067 Uiso 1 1 calc R U . . .
C63 C 0.4779(4) 0.3699(4) 1.4102(3) 0.0526(18) Uani 1 1 d . . . . .
H63A H 0.479427 0.385980 1.458714 0.063 Uiso 1 1 calc R U . . .
H63B H 0.424789 0.348399 1.384978 0.063 Uiso 1 1 calc R U . . .
C64 C 0.5222(4) 0.3165(4) 1.4141(4) 0.0519(18) Uani 1 1 d . . . . .
N79 N 0.3619(2) 0.3587(2) 1.2310(2) 0.0233(9) Uani 1 1 d . . . . .
N80 N 0.5569(3) 0.2771(3) 1.4151(3) 0.0562(16) Uani 1 1 d . . . . .
C65 C 0.5347(3) 0.8441(4) 0.4026(4) 0.0428(15) Uani 1 1 d . . . . .
C66 C 0.4889(5) 0.8548(5) 0.4524(5) 0.021(2) Uani 0.605(19) 1 d . . P D 7
H66A H 0.465230 0.808067 0.466807 0.025 Uiso 0.605(19) 1 calc R U P D 7
H66B H 0.448147 0.876746 0.427277 0.025 Uiso 0.605(19) 1 calc R U P D 7
C67 C 0.5356(4) 0.9014(4) 0.5179(4) 0.018(2) Uani 0.605(19) 1 d . . P D 7
H67A H 0.562170 0.947407 0.504270 0.022 Uiso 0.605(19) 1 calc R U P D 7
H67B H 0.573645 0.878048 0.546016 0.022 Uiso 0.605(19) 1 calc R U P D 7
C68 C 0.4833(8) 0.9134(7) 0.5613(8) 0.031(3) Uani 0.605(19) 1 d . . P D 7
H68A H 0.444553 0.934636 0.531144 0.037 Uiso 0.605(19) 1 calc R U P D 7
H68B H 0.457162 0.866559 0.573609 0.037 Uiso 0.605(19) 1 calc R U P D 7
C66A C 0.5153(15) 0.8905(16) 0.4549(14) 0.066(7) Uani 0.395(19) 1 d . . P D 8
H66C H 0.553543 0.936185 0.467249 0.079 Uiso 0.395(19) 1 calc R U P D 8
H66D H 0.465355 0.900231 0.434556 0.079 Uiso 0.395(19) 1 calc R U P D 8
C67A C 0.5147(12) 0.8502(13) 0.5155(11) 0.066(7) Uani 0.395(19) 1 d . . P D 8
H67C H 0.567012 0.851961 0.542595 0.079 Uiso 0.395(19) 1 calc R U P D 8
H67D H 0.488625 0.799982 0.500471 0.079 Uiso 0.395(19) 1 calc R U P D 8
C68A C 0.4723(15) 0.8819(16) 0.5644(11) 0.048(6) Uani 0.395(19) 1 d . . P D 8
H68C H 0.453947 0.843136 0.593053 0.058 Uiso 0.395(19) 1 calc R U P D 8
H68D H 0.427087 0.892650 0.532284 0.058 Uiso 0.395(19) 1 calc R U P D 8
C69 C 0.5156(3) 0.9548(4) 0.6211(4) 0.0436(16) Uani 1 1 d . . . . .
N81 N 0.5607(3) 0.8274(3) 0.3611(3) 0.0429(12) Uani 1 1 d . . . . .
N82 N 0.5427(3) 0.9932(3) 0.6707(4) 0.0591(17) Uani 1 1 d . . . . .
C70 C 0.9528(4) 0.4303(3) 0.6723(3) 0.0427(15) Uani 1 1 d . . . . .
C71 C 0.9735(6) 0.5034(3) 0.6500(4) 0.071(3) Uani 1 1 d . . . . .
H71A H 0.932042 0.507950 0.608944 0.085 Uiso 0.534(12) 1 calc R U P E 9
H71B H 0.972458 0.535527 0.688908 0.085 Uiso 0.534(12) 1 calc R U P E 9
H71C H 1.007818 0.535733 0.690134 0.085 Uiso 0.466(12) 1 calc R U P E 10
H71D H 0.928100 0.521698 0.631452 0.085 Uiso 0.466(12) 1 calc R U P E 10
C72 C 1.0330(7) 0.5285(5) 0.6334(6) 0.034(3) Uani 0.534(12) 1 d . . P E 9
H72A H 1.032906 0.500641 0.590982 0.040 Uiso 0.534(12) 1 calc R U P E 9
H72B H 1.075477 0.521859 0.672405 0.040 Uiso 0.534(12) 1 calc R U P E 9
C73 C 1.0478(7) 0.6071(6) 0.6179(6) 0.043(3) Uani 0.534(12) 1 d . . P E 9
H73A H 1.100443 0.624246 0.615179 0.051 Uiso 0.534(12) 1 calc R U P E 9
H73B H 1.040808 0.634998 0.656934 0.051 Uiso 0.534(12) 1 calc R U P E 9
C72A C 1.0159(7) 0.4963(7) 0.5872(7) 0.033(3) Uani 0.466(12) 1 d . . P E 10
H72C H 1.056571 0.471786 0.605365 0.039 Uiso 0.466(12) 1 calc R U P E 10
H72D H 0.979164 0.466652 0.546466 0.039 Uiso 0.466(12) 1 calc R U P E 10
C73A C 1.0499(6) 0.5687(6) 0.5613(6) 0.031(3) Uani 0.466(12) 1 d . . P E 10
H73C H 1.063641 0.560693 0.516911 0.037 Uiso 0.466(12) 1 calc R U P E 10
H73D H 1.096549 0.592676 0.597226 0.037 Uiso 0.466(12) 1 calc R U P E 10
C74 C 0.9940(3) 0.6183(3) 0.5478(4) 0.0469(17) Uani 1 1 d . . . . .
N83 N 0.9392(3) 0.3730(3) 0.6883(3) 0.0403(12) Uani 1 1 d . . . . .
N84 N 0.9526(3) 0.6412(3) 0.5140(3) 0.0427(13) Uani 1 1 d . . . . .
C75 C 0.4833(3) 0.5422(3) 0.1170(3) 0.0278(11) Uani 1 1 d . . . . .
C76 C 0.5243(3) 0.5895(3) 0.0754(3) 0.0349(13) Uani 1 1 d . . . . .
H76A H 0.566087 0.570189 0.068530 0.042 Uiso 1 1 calc R U . . .
H76B H 0.546463 0.636295 0.101883 0.042 Uiso 1 1 calc R U . . .
C77 C 0.4742(3) 0.5996(3) 0.0024(3) 0.0346(13) Uani 1 1 d . . . . .
H77A H 0.448844 0.552911 -0.023390 0.041 Uiso 1 1 calc R U . . .
H77B H 0.435060 0.623316 0.008471 0.041 Uiso 1 1 calc R U . . .
C78 C 0.5234(3) 0.6448(3) -0.0393(3) 0.0366(13) Uani 1 1 d . . . . .
H78A H 0.548742 0.690969 -0.012476 0.044 Uiso 1 1 calc R U . . .
H78B H 0.562876 0.620883 -0.043840 0.044 Uiso 1 1 calc R U . . .
C79 C 0.4817(3) 0.6578(3) -0.1103(3) 0.0318(12) Uani 1 1 d . . . . .
N85 N 0.4500(3) 0.5051(3) 0.1497(3) 0.0382(12) Uani 1 1 d . . . . .
N86 N 0.4510(3) 0.6691(2) -0.1654(3) 0.0371(11) Uani 1 1 d . . . . .
C80 C -0.0020(8) -0.1240(9) 1.0420(8) 0.018(3) Uani 0.509(11) 1 d . . P F 11
C81 C 0.0455(7) -0.0549(6) 1.0620(7) 0.045(4) Uani 0.509(11) 1 d . . P F 11
H81A H 0.069033 -0.038966 1.023140 0.054 Uiso 0.509(11) 1 calc R U P F 11
H81B H 0.086432 -0.057831 1.104156 0.054 Uiso 0.509(11) 1 calc R U P F 11
C82 C 0.0069(9) 0.0017(9) 1.0789(9) 0.060(4) Uani 0.509(11) 1 d . . P F 11
H82A H 0.041151 0.049414 1.081958 0.072 Uiso 0.509(11) 1 calc R U P F 11
H82B H -0.039173 0.000209 1.040568 0.072 Uiso 0.509(11) 1 calc R U P F 11
C83 C -0.0130(11) -0.0111(9) 1.1467(9) 0.042(5) Uani 0.509(11) 1 d . . P F 11
H83A H 0.031629 -0.017742 1.183030 0.050 Uiso 0.509(11) 1 calc R U P F 11
H83B H -0.053082 -0.055421 1.140987 0.050 Uiso 0.509(11) 1 calc R U P F 11
C84 C -0.0402(9) 0.0501(10) 1.1725(11) 0.057(5) Uani 0.509(11) 1 d . . P F 11
N87 N -0.0349(18) -0.1780(15) 1.0190(18) 0.029(4) Uani 0.509(11) 1 d . . P F 11
N88 N -0.0625(12) 0.0970(9) 1.1854(12) 0.049(5) Uani 0.509(11) 1 d . . P F 11
C80A C -0.0190(11) -0.1353(11) 1.0613(11) 0.032(4) Uani 0.491(11) 1 d . . P F
12
C81A C 0.0009(7) -0.0947(6) 1.1278(7) 0.039(3) Uani 0.491(11) 1 d . . P F 12
H81C H 0.055874 -0.085366 1.148886 0.047 Uiso 0.491(11) 1 calc R U P F 12
H81D H -0.024732 -0.122165 1.160956 0.047 Uiso 0.491(11) 1 calc R U P F 12
C82A C -0.0222(8) -0.0236(8) 1.1174(7) 0.019(3) Uani 0.491(11) 1 d . . P F 12
H82C H -0.076897 -0.031720 1.095418 0.023 Uiso 0.491(11) 1 calc R U P F 12
H82D H 0.005467 0.006129 1.086964 0.023 Uiso 0.491(11) 1 calc R U P F 12
C83A C -0.0008(7) 0.0123(7) 1.1932(8) 0.037(3) Uani 0.491(11) 1 d . . P F 12
H83C H -0.025752 -0.020114 1.223646 0.044 Uiso 0.491(11) 1 calc R U P F 12
H83D H 0.054263 0.021253 1.213440 0.044 Uiso 0.491(11) 1 calc R U P F 12
C84A C -0.0242(9) 0.0822(9) 1.1930(8) 0.033(4) Uiso 0.491(11) 1 d . . P F 12
N87A N -0.042(3) -0.168(2) 1.010(3) 0.080(14) Uani 0.491(11) 1 d . . P F 12
N88A N -0.0494(11) 0.1276(8) 1.1962(10) 0.031(3) Uani 0.491(11) 1 d . . P F 12
B1 B 0.3172(4) 0.7291(3) -0.0424(3) 0.0292(13) Uani 1 1 d . . . . .
F1 F 0.3006(2) 0.65533(16) -0.04020(18) 0.0452(9) Uani 1 1 d . . . . .
F2 F 0.2640(2) 0.74809(18) -0.09640(19) 0.0489(9) Uani 1 1 d . . . . .
F3 F 0.3883(2) 0.7502(2) -0.0559(2) 0.0609(12) Uani 1 1 d . . . . .
F4 F 0.3203(2) 0.75962(17) 0.02173(17) 0.0399(8) Uani 1 1 d . . . . .
B2 B 0.1948(4) 0.5328(3) 0.2617(3) 0.0326(14) Uani 1 1 d . . . . .
F5 F 0.1406(2) 0.47011(17) 0.24821(19) 0.0468(9) Uani 1 1 d . . . . .
F6 F 0.1698(2) 0.58515(18) 0.22102(18) 0.0480(9) Uani 1 1 d . . . . .
F7 F 0.2604(2) 0.5223(2) 0.2467(2) 0.0520(10) Uani 1 1 d . . . . .
F8 F 0.21220(19) 0.55402(15) 0.33406(15) 0.0330(7) Uani 1 1 d . . . . .
B3 B 0.2819(3) 0.9055(3) 0.4463(3) 0.0247(12) Uani 1 1 d . . . . .
F9 F 0.29784(19) 0.87633(16) 0.51077(16) 0.0353(7) Uani 1 1 d . . . . .
F10 F 0.2365(2) 0.85105(19) 0.3934(2) 0.0312(11) Uani 0.797(7) 1 d . . P G 13
F11 F 0.3451(2) 0.9372(2) 0.4256(2) 0.0291(11) Uani 0.797(7) 1 d . . P G 13
F12 F 0.2391(3) 0.9549(3) 0.4484(3) 0.0377(13) Uani 0.797(7) 1 d . . P G 13
F10A F 0.3134(10) 0.8771(8) 0.4053(8) 0.035(5) Uani 0.203(7) 1 d . . P G 14
F11A F 0.3334(9) 0.9799(7) 0.4668(8) 0.037(5) Uani 0.203(7) 1 d . . P G 14
F12A F 0.2184(13) 0.9199(14) 0.4233(17) 0.063(7) Uani 0.203(7) 1 d . . P G 14
B4 B 0.3008(6) 1.2254(4) 0.4563(4) 0.060(3) Uani 1 1 d . . . . .
F13 F 0.3067(2) 1.26023(19) 0.39825(19) 0.0501(9) Uani 1 1 d . . . . .
F14 F 0.2973(3) 1.15576(19) 0.4468(2) 0.0679(13) Uani 1 1 d . . . . .
F15 F 0.2443(4) 1.2391(2) 0.4827(3) 0.0888(17) Uani 1 1 d . . . . .
F16 F 0.3685(6) 1.2512(4) 0.5095(4) 0.175(4) Uani 1 1 d . . . . .
F17 F 0.2021(3) 0.48987(19) 0.6171(2) 0.0598(12) Uani 1 1 d . . . . .
B5 B 0.2186(8) 0.5483(10) 0.5839(10) 0.030(3) Uani 0.655(10) 1 d . . P H 15
F18 F 0.1667(6) 0.5479(5) 0.5178(5) 0.067(3) Uani 0.655(10) 1 d . . P H 15
F19 F 0.2225(6) 0.6052(4) 0.6260(4) 0.056(2) Uani 0.655(10) 1 d . . P H 15
F20 F 0.2859(6) 0.5565(5) 0.5642(5) 0.059(2) Uani 0.655(10) 1 d . . P H 15
B5A B 0.2470(18) 0.550(2) 0.592(2) 0.030(3) Uani 0.345(10) 1 d . . P H 16
F18A F 0.2039(12) 0.5579(11) 0.5285(11) 0.067(3) Uani 0.345(10) 1 d . . P H 16
F19A F 0.2669(11) 0.6145(8) 0.6326(9) 0.056(2) Uani 0.345(10) 1 d . . P H 16
F20A F 0.3097(12) 0.5358(10) 0.5817(10) 0.059(2) Uani 0.345(10) 1 d . . P H 16
B6 B 0.2727(3) 0.4056(3) 0.9489(3) 0.0236(11) Uani 1 1 d . . . . .
F21 F 0.29401(17) 0.37411(16) 0.89552(16) 0.0321(7) Uani 1 1 d . . . . .
F22 F 0.2202(2) 0.4427(2) 0.92066(19) 0.0483(9) Uani 1 1 d . . . . .
F23 F 0.3346(2) 0.4501(3) 0.9929(3) 0.0758(15) Uani 1 1 d . . . . .
F24 F 0.2400(3) 0.3536(2) 0.9862(2) 0.0670(13) Uani 1 1 d . . . . .
B7 B 0.1908(4) 0.0495(3) 0.7662(3) 0.0358(15) Uani 1 1 d . . . . .
F25 F 0.1666(3) -0.01359(18) 0.72294(19) 0.0550(11) Uani 1 1 d . . . . .
F26 F 0.1361(2) 0.0866(2) 0.7548(2) 0.0576(11) Uani 1 1 d . . . . .
F27 F 0.2538(2) 0.0908(2) 0.7495(2) 0.0576(11) Uani 1 1 d . . . . .
F28 F 0.2075(3) 0.03330(19) 0.83584(18) 0.0619(12) Uani 1 1 d . . . . .
B8 B 0.2299(11) 0.0562(8) 1.0943(7) 0.032(3) Uani 0.531(9) 1 d . . P I 17
F29 F 0.2949(4) 0.1079(4) 1.1055(5) 0.071(3) Uani 0.531(9) 1 d . . P I 17
F32 F 0.2426(7) -0.0028(5) 1.1281(6) 0.056(3) Uani 0.531(9) 1 d . . P I 17
B8A B 0.1890(11) 0.0317(8) 1.0909(8) 0.028(3) Uani 0.469(9) 1 d . . P I 18
F29A F 0.1445(5) -0.0385(4) 1.0800(5) 0.055(3) Uani 0.469(9) 1 d . . P I 18
F32A F 0.2537(8) 0.0325(8) 1.1437(7) 0.070(4) Uani 0.469(9) 1 d . . P I 18
F30 F 0.1682(4) 0.0796(2) 1.1191(3) 0.0883(17) Uani 1 1 d . . . . .
F31 F 0.2005(3) 0.0449(2) 1.0266(2) 0.0675(12) 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 N33 2.001(4) . ?
Fe1 N35 2.002(5) . ?
Fe1 N12 2.028(4) . ?
Fe1 N20 2.032(4) . ?
Fe1 N28 2.043(4) . ?
Fe1 N4 2.046(4) . ?
Fe2 N55 1.965(4) . ?
Fe2 N53 1.988(4) . ?
Fe2 N48 2.023(4) . ?
Fe2 N40 2.030(4) . ?
Fe2 N8 2.039(4) 1_556 ?
Fe2 N32 2.048(4) . ?
Fe3 N75 2.016(4) . ?
Fe3 N73 2.023(4) . ?
Fe3 N60 2.061(4) . ?
Fe3 N44 2.067(4) . ?
Fe3 N68 2.070(4) . ?
Fe3 N52 2.079(4) 1_545 ?
Fe4 N77 2.136(4) . ?
Fe4 N79 2.153(4) . ?
Fe4 N72 2.158(4) . ?
Fe4 N64 2.158(4) 1_556 ?
Fe4 N24 2.161(4) 1_546 ?
Fe4 N16 2.170(4) 1_556 ?
C1 N4 1.299(6) . ?
C1 N1 1.329(6) . ?
C1 H1 0.9500 . ?
C2 N8 1.308(6) . ?
C2 N5 1.349(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.452(6) . ?
C3 N5 1.455(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 N2 1.364(6) . ?
N2 N3 1.285(6) . ?
N3 N4 1.371(6) . ?
N5 N6 1.346(6) . ?
N6 N7 1.286(6) . ?
N7 N8 1.370(6) . ?
C4 N12 1.318(6) . ?
C4 N9 1.325(6) . ?
C4 H4 0.9500 . ?
C5 N16 1.314(6) . ?
C5 N13 1.333(6) . ?
C5 H5 0.9500 . ?
C6 N13 1.451(6) . ?
C6 N9 1.464(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N9 N10 1.340(6) . ?
N10 N11 1.301(6) . ?
N11 N12 1.356(6) . ?
N13 N14 1.363(6) . ?
N14 N15 1.288(5) . ?
N15 N16 1.376(5) . ?
C7 N20 1.314(6) . ?
C7 N17 1.331(6) . ?
C7 H7 0.9500 . ?
C8 N24 1.309(6) . ?
C8 N21 1.327(6) . ?
C8 H8 0.9500 . ?
C9 N17 1.453(6) . ?
C9 N21 1.462(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N17 N18 1.355(6) . ?
N18 N19 1.295(6) . ?
N19 N20 1.370(5) . ?
N21 N22 1.341(6) . ?
N22 N23 1.289(6) . ?
N23 N24 1.371(6) . ?
C10 N28 1.307(7) . ?
C10 N25 1.329(6) . ?
C10 H10 0.9500 . ?
C11 N29 1.327(6) . ?
C11 N32 1.328(6) . ?
C11 H11 0.9500 . ?
C12 N25 1.453(6) . ?
C12 N29 1.466(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N25 N26 1.337(7) . ?
N26 N27 1.281(7) . ?
N27 N28 1.351(6) . ?
N29 N30 1.352(6) . ?
N30 N31 1.286(6) . ?
N31 N32 1.365(5) . ?
C13 N33 1.135(6) . ?
C13 C14 1.471(7) . ?
C14 C15 1.530(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.473(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N34 1.145(8) . ?
C18 N35 1.132(7) . ?
C18 C19 1.464(8) . ?
C19 C20 1.548(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.487(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N36 1.136(7) . ?
C23 N37A 1.279(17) . ?
C23 N40 1.294(6) . ?
C23 N37 1.361(15) . ?
C23 H23 0.9500 . ?
C23 H23A 0.9500 . ?
C24 N44 1.305(6) . ?
C24 N41 1.334(6) . ?
C24 H24 0.9500 . ?
C25 N37 1.396(14) . ?
C25 N41 1.470(6) . ?
C25 N37A 1.527(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
N37 N38 1.343(16) . ?
N38 N39 1.277(12) . ?
N39 N40 1.404(10) . ?
N37A N38A 1.361(18) . ?
N38A N39A 1.306(12) . ?
N39A N40 1.390(10) . ?
N41 N42 1.346(6) . ?
N42 N43 1.298(6) . ?
N43 N44 1.364(6) . ?
C26 N48 1.299(6) . ?
C26 N45 1.325(6) . ?
C26 H26 0.9500 . ?
C27 N52 1.312(6) . ?
C27 N49 1.329(6) . ?
C27 H27 0.9500 . ?
C28 N45 1.456(6) . ?
C28 N49 1.468(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N45 N46 1.353(6) . ?
N46 N47 1.282(6) . ?
N47 N48 1.356(6) . ?
N49 N50 1.347(6) . ?
N50 N51 1.301(6) . ?
N51 N52 1.355(6) . ?
C29 N53 1.141(6) . ?
C29 C30 1.466(7) . ?
C30 C31 1.530(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.539(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.449(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N54 1.113(14) . ?
C33 N54A 1.32(3) . ?
C34 N55 1.126(6) . ?
C34 C35 1.460(7) . ?
C35 C36 1.509(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.547(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.453(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N56 1.140(8) . ?
C39 N60 1.315(6) . ?
C39 N57 1.339(6) . ?
C39 H39 0.9500 . ?
C40 N64 1.308(6) . ?
C40 N61 1.330(6) . ?
C40 H40 0.9500 . ?
C41 N61 1.452(6) . ?
C41 N57 1.458(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N57 N58 1.342(6) . ?
N58 N59 1.287(7) . ?
N59 N60 1.365(6) . ?
N61 N62 1.341(6) . ?
N62 N63 1.287(6) . ?
N63 N64 1.361(6) . ?
C42 N68 1.308(6) . ?
C42 N65 1.317(6) . ?
C42 H42 0.9500 . ?
C43 N72 1.316(6) . ?
C43 N69 1.326(6) . ?
C43 H43 0.9500 . ?
C44 N65 1.452(6) . ?
C44 N69 1.453(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N65 N66 1.360(6) . ?
N66 N67 1.284(7) . ?
N67 N68 1.374(6) . ?
N69 N70 1.347(6) . ?
N70 N71 1.281(7) . ?
N71 N72 1.362(6) . ?
C45 N73 1.140(6) . ?
C45 C46 1.456(7) . ?
C46 C47 1.537(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.536(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.465(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N74 1.138(7) . ?
C50 N75 1.131(6) . ?
C50 C51 1.465(7) . ?
C51 C52 1.516(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.484(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.462(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N76 1.143(9) . ?
C55 N77 1.139(6) . ?
C55 C56 1.461(7) . ?
C56 C57 1.473(10) . ?
C56 C57A 1.741(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C57 C58 1.558(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.556(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C57A C58A 1.51(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A C59 1.550(17) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59 N78 1.129(8) . ?
C60 N79 1.134(6) . ?
C60 C61 1.459(8) . ?
C61 C62 1.561(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.505(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.471(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N80 1.117(8) . ?
C65 N81 1.133(8) . ?
C65 C66 1.503(12) . ?
C65 C66A 1.53(3) . ?
C66 C67 1.513(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.513(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.340(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C66A C67A 1.42(3) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C68A 1.60(3) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69 1.70(3) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69 N82 1.151(9) . ?
C70 N83 1.145(8) . ?
C70 C71 1.480(9) . ?
C71 C72 1.242(14) . ?
C71 C72A 1.653(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C72 C73 1.532(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.536(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C72A C73A 1.547(16) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74 1.568(13) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74 N84 1.072(7) . ?
C75 N85 1.149(7) . ?
C75 C76 1.448(8) . ?
C76 C77 1.541(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.520(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.466(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 N86 1.136(7) . ?
C80 N87 1.11(4) . ?
C80 C81 1.42(2) . ?
C81 C82 1.534(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.47(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.53(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 N88 1.14(3) . ?
C80A N87A 1.11(5) . ?
C80A C81A 1.44(2) . ?
C81A C82A 1.541(19) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A C83A 1.552(18) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.52(2) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A N88A 1.11(3) . ?
B1 F4 1.369(7) . ?
B1 F2 1.379(7) . ?
B1 F1 1.397(6) . ?
B1 F3 1.404(7) . ?
B2 F5 1.371(8) . ?
B2 F6 1.389(7) . ?
B2 F7 1.405(8) . ?
B2 F8 1.407(7) . ?
B3 F12A 1.27(2) . ?
B3 F10A 1.305(16) . ?
B3 F11 1.370(7) . ?
B3 F9 1.374(6) . ?
B3 F12 1.401(7) . ?
B3 F10 1.430(7) . ?
B3 F11A 1.530(15) . ?
B4 F13 1.339(8) . ?
B4 F14 1.348(8) . ?
B4 F15 1.378(11) . ?
B4 F16 1.412(12) . ?
F17 B5 1.32(2) . ?
F17 B5A 1.43(4) . ?
B5 F19 1.36(2) . ?
B5 F20 1.398(18) . ?
B5 F18 1.411(16) . ?
B5A F18A 1.34(4) . ?
B5A F20A 1.34(4) . ?
B5A F19A 1.40(5) . ?
B6 F23 1.368(7) . ?
B6 F22 1.368(6) . ?
B6 F24 1.370(7) . ?
B6 F21 1.399(6) . ?
B7 F26 1.370(8) . ?
B7 F28 1.373(7) . ?
B7 F27 1.387(8) . ?
B7 F25 1.401(7) . ?
B8 F31 1.297(15) . ?
B8 F29 1.36(2) . ?
B8 F32 1.365(17) . ?
B8 F30 1.531(17) . ?
B8A F30 1.268(14) . ?
B8A F31 1.345(16) . ?
B8A F32A 1.38(2) . ?
B8A F29A 1.41(2) . ?

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
N33 Fe1 N35 178.48(16) . . ?
N33 Fe1 N12 89.89(16) . . ?
N35 Fe1 N12 90.56(16) . . ?
N33 Fe1 N20 89.30(16) . . ?
N35 Fe1 N20 90.24(16) . . ?
N12 Fe1 N20 179.14(16) . . ?
N33 Fe1 N28 89.77(16) . . ?
N35 Fe1 N28 91.68(16) . . ?
N12 Fe1 N28 90.03(15) . . ?
N20 Fe1 N28 90.25(15) . . ?
N33 Fe1 N4 89.85(15) . . ?
N35 Fe1 N4 88.70(16) . . ?
N12 Fe1 N4 89.41(15) . . ?
N20 Fe1 N4 90.31(15) . . ?
N28 Fe1 N4 179.32(16) . . ?
N55 Fe2 N53 178.61(16) . . ?
N55 Fe2 N48 91.48(16) . . ?
N53 Fe2 N48 89.78(15) . . ?
N55 Fe2 N40 88.47(16) . . ?
N53 Fe2 N40 90.28(15) . . ?
N48 Fe2 N40 178.44(16) . . ?
N55 Fe2 N8 89.98(16) . 1_556 ?
N53 Fe2 N8 90.62(16) . 1_556 ?
N48 Fe2 N8 88.85(15) . 1_556 ?
N40 Fe2 N8 89.59(16) . 1_556 ?
N55 Fe2 N32 89.69(16) . . ?
N53 Fe2 N32 89.72(16) . . ?
N48 Fe2 N32 90.10(15) . . ?
N40 Fe2 N32 91.46(15) . . ?
N8 Fe2 N32 178.89(16) 1_556 . ?
N75 Fe3 N73 176.42(16) . . ?
N75 Fe3 N60 88.63(16) . . ?
N73 Fe3 N60 91.67(16) . . ?
N75 Fe3 N44 91.60(15) . . ?
N73 Fe3 N44 91.97(15) . . ?
N60 Fe3 N44 87.23(15) . . ?
N75 Fe3 N68 91.05(15) . . ?
N73 Fe3 N68 88.71(15) . . ?
N60 Fe3 N68 178.97(16) . . ?
N44 Fe3 N68 91.80(15) . . ?
N75 Fe3 N52 88.97(15) . 1_545 ?
N73 Fe3 N52 87.47(16) . 1_545 ?
N60 Fe3 N52 90.51(15) . 1_545 ?
N44 Fe3 N52 177.66(15) . 1_545 ?
N68 Fe3 N52 90.46(15) . 1_545 ?
N77 Fe4 N79 177.35(16) . . ?
N77 Fe4 N72 89.84(15) . . ?
N79 Fe4 N72 92.19(16) . . ?
N77 Fe4 N64 88.09(15) . 1_556 ?
N79 Fe4 N64 89.89(16) . 1_556 ?
N72 Fe4 N64 177.88(15) . 1_556 ?
N77 Fe4 N24 90.62(15) . 1_546 ?
N79 Fe4 N24 91.16(15) . 1_546 ?
N72 Fe4 N24 87.81(15) . 1_546 ?
N64 Fe4 N24 91.70(15) 1_556 1_546 ?
N77 Fe4 N16 88.54(15) . 1_556 ?
N79 Fe4 N16 89.75(15) . 1_556 ?
N72 Fe4 N16 90.39(15) . 1_556 ?
N64 Fe4 N16 90.06(14) 1_556 1_556 ?
N24 Fe4 N16 178.02(15) 1_546 1_556 ?
N4 C1 N1 109.9(4) . . ?
N4 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
N8 C2 N5 107.7(4) . . ?
N8 C2 H2 126.1 . . ?
N5 C2 H2 126.1 . . ?
N1 C3 N5 111.6(4) . . ?
N1 C3 H3A 109.3 . . ?
N5 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N5 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C1 N1 N2 106.8(4) . . ?
C1 N1 C3 131.2(4) . . ?
N2 N1 C3 121.9(4) . . ?
N3 N2 N1 107.5(4) . . ?
N2 N3 N4 109.4(4) . . ?
C1 N4 N3 106.3(4) . . ?
C1 N4 Fe1 132.0(3) . . ?
N3 N4 Fe1 121.6(3) . . ?
N6 N5 C2 108.5(4) . . ?
N6 N5 C3 122.0(4) . . ?
C2 N5 C3 129.4(4) . . ?
N7 N6 N5 107.0(4) . . ?
N6 N7 N8 109.9(4) . . ?
C2 N8 N7 106.9(4) . . ?
C2 N8 Fe2 129.7(3) . 1_554 ?
N7 N8 Fe2 123.5(3) . 1_554 ?
N12 C4 N9 107.8(4) . . ?
N12 C4 H4 126.1 . . ?
N9 C4 H4 126.1 . . ?
N16 C5 N13 108.3(4) . . ?
N16 C5 H5 125.8 . . ?
N13 C5 H5 125.8 . . ?
N13 C6 N9 112.0(4) . . ?
N13 C6 H6A 109.2 . . ?
N9 C6 H6A 109.2 . . ?
N13 C6 H6B 109.2 . . ?
N9 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C4 N9 N10 109.1(4) . . ?
C4 N9 C6 130.5(4) . . ?
N10 N9 C6 120.3(4) . . ?
N11 N10 N9 106.8(4) . . ?
N10 N11 N12 109.3(4) . . ?
C4 N12 N11 107.0(4) . . ?
C4 N12 Fe1 131.1(3) . . ?
N11 N12 Fe1 121.8(3) . . ?
C5 N13 N14 108.9(4) . . ?
C5 N13 C6 130.3(4) . . ?
N14 N13 C6 120.8(4) . . ?
N15 N14 N13 106.2(4) . . ?
N14 N15 N16 110.3(4) . . ?
C5 N16 N15 106.3(4) . . ?
C5 N16 Fe4 129.1(3) . 1_554 ?
N15 N16 Fe4 124.4(3) . 1_554 ?
N20 C7 N17 108.5(4) . . ?
N20 C7 H7 125.8 . . ?
N17 C7 H7 125.8 . . ?
N24 C8 N21 108.7(4) . . ?
N24 C8 H8 125.6 . . ?
N21 C8 H8 125.6 . . ?
N17 C9 N21 112.7(4) . . ?
N17 C9 H9A 109.1 . . ?
N21 C9 H9A 109.1 . . ?
N17 C9 H9B 109.1 . . ?
N21 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C7 N17 N18 108.6(4) . . ?
C7 N17 C9 130.6(4) . . ?
N18 N17 C9 120.6(4) . . ?
N19 N18 N17 106.7(4) . . ?
N18 N19 N20 109.7(4) . . ?
C7 N20 N19 106.5(4) . . ?
C7 N20 Fe1 131.8(3) . . ?
N19 N20 Fe1 121.6(3) . . ?
C8 N21 N22 109.0(4) . . ?
C8 N21 C9 131.3(4) . . ?
N22 N21 C9 119.5(4) . . ?
N23 N22 N21 106.4(4) . . ?
N22 N23 N24 110.2(4) . . ?
C8 N24 N23 105.7(4) . . ?
C8 N24 Fe4 132.9(3) . 1_564 ?
N23 N24 Fe4 121.4(3) . 1_564 ?
N28 C10 N25 108.8(5) . . ?
N28 C10 H10 125.6 . . ?
N25 C10 H10 125.6 . . ?
N29 C11 N32 108.2(4) . . ?
N29 C11 H11 125.9 . . ?
N32 C11 H11 125.9 . . ?
N25 C12 N29 112.3(4) . . ?
N25 C12 H12A 109.2 . . ?
N29 C12 H12A 109.2 . . ?
N25 C12 H12B 109.2 . . ?
N29 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C10 N25 N26 107.7(4) . . ?
C10 N25 C12 130.8(5) . . ?
N26 N25 C12 121.3(4) . . ?
N27 N26 N25 107.3(4) . . ?
N26 N27 N28 110.1(5) . . ?
C10 N28 N27 106.0(4) . . ?
C10 N28 Fe1 131.2(3) . . ?
N27 N28 Fe1 122.8(3) . . ?
C11 N29 N30 108.9(4) . . ?
C11 N29 C12 130.7(4) . . ?
N30 N29 C12 120.0(4) . . ?
N31 N30 N29 106.6(4) . . ?
N30 N31 N32 110.5(4) . . ?
C11 N32 N31 105.9(4) . . ?
C11 N32 Fe2 130.0(3) . . ?
N31 N32 Fe2 124.1(3) . . ?
N33 C13 C14 177.2(5) . . ?
C13 C14 C15 111.8(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.8(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 110.2(5) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N34 C17 C16 175.9(6) . . ?
C13 N33 Fe1 172.7(4) . . ?
N35 C18 C19 176.4(6) . . ?
C18 C19 C20 111.2(5) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 114.0(5) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 110.9(6) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
N36 C22 C21 177.4(7) . . ?
C18 N35 Fe1 176.0(4) . . ?
N37A C23 N40 109.2(8) . . ?
N40 C23 N37 112.3(7) . . ?
N40 C23 H23 123.8 . . ?
N37 C23 H23 123.8 . . ?
N37A C23 H23A 125.4 . . ?
N40 C23 H23A 125.4 . . ?
N44 C24 N41 108.6(4) . . ?
N44 C24 H24 125.7 . . ?
N41 C24 H24 125.7 . . ?
N37 C25 N41 119.8(7) . . ?
N41 C25 N37A 106.3(7) . . ?
N37 C25 H25A 107.4 . . ?
N41 C25 H25A 107.4 . . ?
N37 C25 H25B 107.4 . . ?
N41 C25 H25B 107.4 . . ?
H25A C25 H25B 106.9 . . ?
N41 C25 H25C 110.5 . . ?
N37A C25 H25C 110.5 . . ?
N41 C25 H25D 110.5 . . ?
N37A C25 H25D 110.5 . . ?
H25C C25 H25D 108.7 . . ?
N38 N37 C23 105.7(10) . . ?
N38 N37 C25 120.5(11) . . ?
C23 N37 C25 133.7(11) . . ?
N39 N38 N37 106.7(9) . . ?
N38 N39 N40 112.6(7) . . ?
C23 N37A N38A 109.7(11) . . ?
C23 N37A C25 128.9(12) . . ?
N38A N37A C25 121.0(12) . . ?
N39A N38A N37A 105.8(10) . . ?
N38A N39A N40 107.5(7) . . ?
C23 N40 N39A 106.4(5) . . ?
C23 N40 N39 100.9(5) . . ?
C23 N40 Fe2 133.2(3) . . ?
N39A N40 Fe2 117.8(4) . . ?
N39 N40 Fe2 122.0(4) . . ?
C24 N41 N42 108.3(4) . . ?
C24 N41 C25 131.1(4) . . ?
N42 N41 C25 119.9(4) . . ?
N43 N42 N41 106.8(4) . . ?
N42 N43 N44 109.5(4) . . ?
C24 N44 N43 106.7(4) . . ?
C24 N44 Fe3 132.7(3) . . ?
N43 N44 Fe3 120.6(3) . . ?
N48 C26 N45 108.8(4) . . ?
N48 C26 H26 125.6 . . ?
N45 C26 H26 125.6 . . ?
N52 C27 N49 107.9(4) . . ?
N52 C27 H27 126.0 . . ?
N49 C27 H27 126.0 . . ?
N45 C28 N49 111.3(4) . . ?
N45 C28 H28A 109.4 . . ?
N49 C28 H28A 109.4 . . ?
N45 C28 H28B 109.4 . . ?
N49 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C26 N45 N46 107.9(4) . . ?
C26 N45 C28 130.5(4) . . ?
N46 N45 C28 121.4(4) . . ?
N47 N46 N45 106.7(4) . . ?
N46 N47 N48 110.0(4) . . ?
C26 N48 N47 106.6(4) . . ?
C26 N48 Fe2 131.4(3) . . ?
N47 N48 Fe2 122.0(3) . . ?
C27 N49 N50 109.5(4) . . ?
C27 N49 C28 130.2(4) . . ?
N50 N49 C28 120.1(4) . . ?
N51 N50 N49 105.4(4) . . ?
N50 N51 N52 110.6(4) . . ?
C27 N52 N51 106.5(4) . . ?
C27 N52 Fe3 129.3(3) . 1_565 ?
N51 N52 Fe3 124.1(3) . 1_565 ?
N53 C29 C30 176.2(5) . . ?
C29 C30 C31 112.0(4) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 113.3(5) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 109.2(5) . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N54 C33 C32 167(3) . . ?
N54A C33 C32 162(2) . . ?
C29 N53 Fe2 173.2(4) . . ?
N55 C34 C35 178.3(6) . . ?
C34 C35 C36 111.3(5) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 112.1(5) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 110.4(5) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
N56 C38 C37 178.0(7) . . ?
C34 N55 Fe2 173.0(4) . . ?
N60 C39 N57 107.6(4) . . ?
N60 C39 H39 126.2 . . ?
N57 C39 H39 126.2 . . ?
N64 C40 N61 109.3(4) . . ?
N64 C40 H40 125.3 . . ?
N61 C40 H40 125.3 . . ?
N61 C41 N57 110.8(4) . . ?
N61 C41 H41A 109.5 . . ?
N57 C41 H41A 109.5 . . ?
N61 C41 H41B 109.5 . . ?
N57 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C39 N57 N58 109.1(4) . . ?
C39 N57 C41 128.9(4) . . ?
N58 N57 C41 121.8(4) . . ?
N59 N58 N57 106.6(4) . . ?
N58 N59 N60 110.2(4) . . ?
C39 N60 N59 106.5(4) . . ?
C39 N60 Fe3 127.7(3) . . ?
N59 N60 Fe3 125.6(3) . . ?
C40 N61 N62 107.6(4) . . ?
C40 N61 C41 130.4(4) . . ?
N62 N61 C41 122.0(4) . . ?
N63 N62 N61 107.4(4) . . ?
N62 N63 N64 109.9(4) . . ?
C40 N64 N63 105.8(4) . . ?
C40 N64 Fe4 130.4(3) . 1_554 ?
N63 N64 Fe4 123.7(3) . 1_554 ?
N68 C42 N65 109.0(4) . . ?
N68 C42 H42 125.5 . . ?
N65 C42 H42 125.5 . . ?
N72 C43 N69 108.4(4) . . ?
N72 C43 H43 125.8 . . ?
N69 C43 H43 125.8 . . ?
N65 C44 N69 111.8(4) . . ?
N65 C44 H44A 109.2 . . ?
N69 C44 H44A 109.2 . . ?
N65 C44 H44B 109.2 . . ?
N69 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C42 N65 N66 108.4(4) . . ?
C42 N65 C44 130.8(4) . . ?
N66 N65 C44 120.7(4) . . ?
N67 N66 N65 106.8(4) . . ?
N66 N67 N68 109.5(4) . . ?
C42 N68 N67 106.3(4) . . ?
C42 N68 Fe3 129.7(3) . . ?
N67 N68 Fe3 123.9(3) . . ?
C43 N69 N70 108.7(4) . . ?
C43 N69 C44 131.0(4) . . ?
N70 N69 C44 120.2(4) . . ?
N71 N70 N69 106.6(4) . . ?
N70 N71 N72 110.5(4) . . ?
C43 N72 N71 105.9(4) . . ?
C43 N72 Fe4 129.4(3) . . ?
N71 N72 Fe4 124.7(3) . . ?
N73 C45 C46 178.0(5) . . ?
C45 C46 C47 113.2(4) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.0(4) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 111.4(4) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
N74 C49 C48 177.1(6) . . ?
C45 N73 Fe3 160.3(4) . . ?
N75 C50 C51 176.8(5) . . ?
C50 C51 C52 113.1(5) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 112.4(5) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 111.3(5) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
N76 C54 C53 178.0(8) . . ?
C50 N75 Fe3 167.2(4) . . ?
N77 C55 C56 178.8(5) . . ?
C55 C56 C57 118.6(6) . . ?
C55 C56 C57A 99.1(8) . . ?
C55 C56 H56A 107.7 . . ?
C57 C56 H56A 107.7 . . ?
C55 C56 H56B 107.7 . . ?
C57 C56 H56B 107.7 . . ?
H56A C56 H56B 107.1 . . ?
C55 C56 H56C 111.9 . . ?
C57A C56 H56C 111.9 . . ?
C55 C56 H56D 111.9 . . ?
C57A C56 H56D 111.9 . . ?
H56C C56 H56D 109.6 . . ?
C56 C57 C58 108.1(7) . . ?
C56 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
C56 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C59 C58 C57 105.6(6) . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58B 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C58A C57A C56 107.0(13) . . ?
C58A C57A H57C 110.3 . . ?
C56 C57A H57C 110.3 . . ?
C58A C57A H57D 110.3 . . ?
C56 C57A H57D 110.3 . . ?
H57C C57A H57D 108.6 . . ?
C57A C58A C59 96.1(11) . . ?
C57A C58A H58C 112.5 . . ?
C59 C58A H58C 112.5 . . ?
C57A C58A H58D 112.5 . . ?
C59 C58A H58D 112.5 . . ?
H58C C58A H58D 110.1 . . ?
N78 C59 C58A 145.4(11) . . ?
N78 C59 C58 169.8(10) . . ?
C55 N77 Fe4 149.4(4) . . ?
N79 C60 C61 172.5(6) . . ?
C60 C61 C62 111.1(5) . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 113.3(5) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 110.7(6) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
N80 C64 C63 177.5(9) . . ?
C60 N79 Fe4 170.7(4) . . ?
N81 C65 C66 169.8(7) . . ?
N81 C65 C66A 161.1(13) . . ?
C65 C66 C67 112.7(8) . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C67 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 C68 108.2(8) . . ?
C66 C67 H67A 110.1 . . ?
C68 C67 H67A 110.1 . . ?
C66 C67 H67B 110.1 . . ?
C68 C67 H67B 110.1 . . ?
H67A C67 H67B 108.4 . . ?
C69 C68 C67 116.1(10) . . ?
C69 C68 H68A 108.3 . . ?
C67 C68 H68A 108.3 . . ?
C69 C68 H68B 108.3 . . ?
C67 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
C67A C66A C65 105(2) . . ?
C67A C66A H66C 110.8 . . ?
C65 C66A H66C 110.8 . . ?
C67A C66A H66D 110.8 . . ?
C65 C66A H66D 110.8 . . ?
H66C C66A H66D 108.8 . . ?
C66A C67A C68A 109.5(18) . . ?
C66A C67A H67C 109.8 . . ?
C68A C67A H67C 109.8 . . ?
C66A C67A H67D 109.8 . . ?
C68A C67A H67D 109.8 . . ?
H67C C67A H67D 108.2 . . ?
C67A C68A C69 122.2(18) . . ?
C67A C68A H68C 106.8 . . ?
C69 C68A H68C 106.8 . . ?
C67A C68A H68D 106.8 . . ?
C69 C68A H68D 106.8 . . ?
H68C C68A H68D 106.6 . . ?
N82 C69 C68 176.6(9) . . ?
N82 C69 C68A 164.7(11) . . ?
N83 C70 C71 176.9(7) . . ?
C72 C71 C70 123.4(9) . . ?
C70 C71 C72A 104.5(6) . . ?
C72 C71 H71A 106.5 . . ?
C70 C71 H71A 106.5 . . ?
C72 C71 H71B 106.5 . . ?
C70 C71 H71B 106.5 . . ?
H71A C71 H71B 106.5 . . ?
C70 C71 H71C 110.8 . . ?
C72A C71 H71C 110.8 . . ?
C70 C71 H71D 110.8 . . ?
C72A C71 H71D 110.8 . . ?
H71C C71 H71D 108.9 . . ?
C71 C72 C73 115.9(10) . . ?
C71 C72 H72A 108.3 . . ?
C73 C72 H72A 108.3 . . ?
C71 C72 H72B 108.3 . . ?
C73 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?
C72 C73 C74 110.9(9) . . ?
C72 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C73A C72A C71 113.2(9) . . ?
C73A C72A H72C 108.9 . . ?
C71 C72A H72C 108.9 . . ?
C73A C72A H72D 108.9 . . ?
C71 C72A H72D 108.9 . . ?
H72C C72A H72D 107.7 . . ?
C72A C73A C74 112.2(9) . . ?
C72A C73A H73C 109.2 . . ?
C74 C73A H73C 109.2 . . ?
C72A C73A H73D 109.2 . . ?
C74 C73A H73D 109.2 . . ?
H73C C73A H73D 107.9 . . ?
N84 C74 C73 155.9(9) . . ?
N84 C74 C73A 152.6(9) . . ?
N85 C75 C76 179.2(6) . . ?
C75 C76 C77 112.7(5) . . ?
C75 C76 H76A 109.0 . . ?
C77 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
C77 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 C76 108.7(5) . . ?
C78 C77 H77A 109.9 . . ?
C76 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
C76 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C79 C78 C77 113.7(5) . . ?
C79 C78 H78A 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
N86 C79 C78 178.3(6) . . ?
N87 C80 C81 171(2) . . ?
C80 C81 C82 115.6(13) . . ?
C80 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C80 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C81 110.0(13) . . ?
C83 C82 H82A 109.7 . . ?
C81 C82 H82A 109.7 . . ?
C83 C82 H82B 109.7 . . ?
C81 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C82 C83 C84 112.4(13) . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83B 109.1 . . ?
C84 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
N88 C84 C83 174(2) . . ?
N87A C80A C81A 173(3) . . ?
C80A C81A C82A 110.7(12) . . ?
C80A C81A H81C 109.5 . . ?
C82A C81A H81C 109.5 . . ?
C80A C81A H81D 109.5 . . ?
C82A C81A H81D 109.5 . . ?
H81C C81A H81D 108.1 . . ?
C81A C82A C83A 104.8(11) . . ?
C81A C82A H82C 110.8 . . ?
C83A C82A H82C 110.8 . . ?
C81A C82A H82D 110.8 . . ?
C83A C82A H82D 110.8 . . ?
H82C C82A H82D 108.9 . . ?
C84A C83A C82A 111.7(12) . . ?
C84A C83A H83C 109.3 . . ?
C82A C83A H83C 109.3 . . ?
C84A C83A H83D 109.3 . . ?
C82A C83A H83D 109.3 . . ?
H83C C83A H83D 107.9 . . ?
N88A C84A C83A 170.0(18) . . ?
F4 B1 F2 111.6(5) . . ?
F4 B1 F1 109.8(4) . . ?
F2 B1 F1 109.5(5) . . ?
F4 B1 F3 109.2(5) . . ?
F2 B1 F3 109.7(5) . . ?
F1 B1 F3 107.0(4) . . ?
F5 B2 F6 110.7(5) . . ?
F5 B2 F7 109.3(5) . . ?
F6 B2 F7 109.9(5) . . ?
F5 B2 F8 109.0(5) . . ?
F6 B2 F8 109.7(4) . . ?
F7 B2 F8 108.3(5) . . ?
F12A B3 F10A 122.2(18) . . ?
F12A B3 F9 119.1(14) . . ?
F10A B3 F9 107.2(7) . . ?
F11 B3 F9 113.1(5) . . ?
F11 B3 F12 109.6(5) . . ?
F9 B3 F12 110.0(5) . . ?
F11 B3 F10 108.2(4) . . ?
F9 B3 F10 109.3(4) . . ?
F12 B3 F10 106.5(5) . . ?
F12A B3 F11A 101.0(14) . . ?
F10A B3 F11A 103.7(11) . . ?
F9 B3 F11A 99.3(7) . . ?
F13 B4 F14 112.2(6) . . ?
F13 B4 F15 111.8(6) . . ?
F14 B4 F15 114.2(8) . . ?
F13 B4 F16 107.7(8) . . ?
F14 B4 F16 104.0(7) . . ?
F15 B4 F16 106.1(7) . . ?
F17 B5 F19 109.2(14) . . ?
F17 B5 F20 113.0(9) . . ?
F19 B5 F20 109.8(13) . . ?
F17 B5 F18 113.0(13) . . ?
F19 B5 F18 110.1(10) . . ?
F20 B5 F18 101.5(13) . . ?
F18A B5A F20A 107(3) . . ?
F18A B5A F19A 108(3) . . ?
F20A B5A F19A 109(3) . . ?
F18A B5A F17 104(3) . . ?
F20A B5A F17 112(3) . . ?
F19A B5A F17 117(3) . . ?
F23 B6 F22 109.7(5) . . ?
F23 B6 F24 110.2(5) . . ?
F22 B6 F24 107.0(5) . . ?
F23 B6 F21 109.7(4) . . ?
F22 B6 F21 110.9(4) . . ?
F24 B6 F21 109.2(4) . . ?
F26 B7 F28 108.9(5) . . ?
F26 B7 F27 108.6(5) . . ?
F28 B7 F27 111.0(6) . . ?
F26 B7 F25 111.1(6) . . ?
F28 B7 F25 109.0(5) . . ?
F27 B7 F25 108.2(5) . . ?
F31 B8 F29 108.3(13) . . ?
F31 B8 F32 114.0(12) . . ?
F29 B8 F32 110.7(14) . . ?
F31 B8 F30 102.2(12) . . ?
F29 B8 F30 113.1(10) . . ?
F32 B8 F30 108.2(12) . . ?
F30 B8A F31 115.1(11) . . ?
F30 B8A F32A 97.7(13) . . ?
F31 B8A F32A 114.4(16) . . ?
F30 B8A F29A 120.2(16) . . ?
F31 B8A F29A 102.2(11) . . ?
F32A B8A F29A 107.6(12) . . ?

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
N4 C1 N1 N2 -1.1(5) . . . . ?
N4 C1 N1 C3 175.5(4) . . . . ?
N5 C3 N1 C1 113.0(5) . . . . ?
N5 C3 N1 N2 -70.8(6) . . . . ?
C1 N1 N2 N3 0.5(5) . . . . ?
C3 N1 N2 N3 -176.5(4) . . . . ?
N1 N2 N3 N4 0.3(5) . . . . ?
N1 C1 N4 N3 1.2(5) . . . . ?
N1 C1 N4 Fe1 178.1(3) . . . . ?
N2 N3 N4 C1 -0.9(5) . . . . ?
N2 N3 N4 Fe1 -178.2(3) . . . . ?
N8 C2 N5 N6 -0.3(5) . . . . ?
N8 C2 N5 C3 177.7(4) . . . . ?
N1 C3 N5 N6 -85.2(5) . . . . ?
N1 C3 N5 C2 97.0(5) . . . . ?
C2 N5 N6 N7 0.1(5) . . . . ?
C3 N5 N6 N7 -178.1(4) . . . . ?
N5 N6 N7 N8 0.2(5) . . . . ?
N5 C2 N8 N7 0.5(5) . . . . ?
N5 C2 N8 Fe2 179.4(3) . . . 1_554 ?
N6 N7 N8 C2 -0.4(5) . . . . ?
N6 N7 N8 Fe2 -179.4(3) . . . 1_554 ?
N12 C4 N9 N10 -0.3(5) . . . . ?
N12 C4 N9 C6 -177.8(4) . . . . ?
N13 C6 N9 C4 -98.5(5) . . . . ?
N13 C6 N9 N10 84.2(5) . . . . ?
C4 N9 N10 N11 0.5(6) . . . . ?
C6 N9 N10 N11 178.3(4) . . . . ?
N9 N10 N11 N12 -0.5(6) . . . . ?
N9 C4 N12 N11 0.0(5) . . . . ?
N9 C4 N12 Fe1 177.9(3) . . . . ?
N10 N11 N12 C4 0.4(6) . . . . ?
N10 N11 N12 Fe1 -177.8(3) . . . . ?
N16 C5 N13 N14 0.6(5) . . . . ?
N16 C5 N13 C6 -176.7(4) . . . . ?
N9 C6 N13 C5 -83.8(6) . . . . ?
N9 C6 N13 N14 99.2(5) . . . . ?
C5 N13 N14 N15 -0.7(5) . . . . ?
C6 N13 N14 N15 176.9(4) . . . . ?
N13 N14 N15 N16 0.5(5) . . . . ?
N13 C5 N16 N15 -0.3(5) . . . . ?
N13 C5 N16 Fe4 176.3(3) . . . 1_554 ?
N14 N15 N16 C5 -0.1(5) . . . . ?
N14 N15 N16 Fe4 -176.9(3) . . . 1_554 ?
N20 C7 N17 N18 0.0(5) . . . . ?
N20 C7 N17 C9 173.4(4) . . . . ?
N21 C9 N17 C7 94.6(6) . . . . ?
N21 C9 N17 N18 -92.7(5) . . . . ?
C7 N17 N18 N19 -0.2(6) . . . . ?
C9 N17 N18 N19 -174.4(4) . . . . ?
N17 N18 N19 N20 0.3(6) . . . . ?
N17 C7 N20 N19 0.2(5) . . . . ?
N17 C7 N20 Fe1 -177.0(3) . . . . ?
N18 N19 N20 C7 -0.3(6) . . . . ?
N18 N19 N20 Fe1 177.2(4) . . . . ?
N24 C8 N21 N22 0.6(6) . . . . ?
N24 C8 N21 C9 174.4(4) . . . . ?
N17 C9 N21 C8 90.3(6) . . . . ?
N17 C9 N21 N22 -96.5(5) . . . . ?
C8 N21 N22 N23 -0.6(6) . . . . ?
C9 N21 N22 N23 -175.3(4) . . . . ?
N21 N22 N23 N24 0.4(6) . . . . ?
N21 C8 N24 N23 -0.3(5) . . . . ?
N21 C8 N24 Fe4 -179.3(3) . . . 1_564 ?
N22 N23 N24 C8 -0.1(6) . . . . ?
N22 N23 N24 Fe4 179.1(3) . . . 1_564 ?
N28 C10 N25 N26 -1.2(6) . . . . ?
N28 C10 N25 C12 -177.0(4) . . . . ?
N29 C12 N25 C10 -97.8(6) . . . . ?
N29 C12 N25 N26 86.9(6) . . . . ?
C10 N25 N26 N27 1.9(7) . . . . ?
C12 N25 N26 N27 178.2(5) . . . . ?
N25 N26 N27 N28 -1.9(7) . . . . ?
N25 C10 N28 N27 0.1(6) . . . . ?
N25 C10 N28 Fe1 -178.0(3) . . . . ?
N26 N27 N28 C10 1.1(7) . . . . ?
N26 N27 N28 Fe1 179.4(4) . . . . ?
N32 C11 N29 N30 -0.3(5) . . . . ?
N32 C11 N29 C12 -172.2(4) . . . . ?
N25 C12 N29 C11 -105.8(5) . . . . ?
N25 C12 N29 N30 82.9(6) . . . . ?
C11 N29 N30 N31 0.6(5) . . . . ?
C12 N29 N30 N31 173.6(4) . . . . ?
N29 N30 N31 N32 -0.8(6) . . . . ?
N29 C11 N32 N31 -0.2(5) . . . . ?
N29 C11 N32 Fe2 179.2(3) . . . . ?
N30 N31 N32 C11 0.6(5) . . . . ?
N30 N31 N32 Fe2 -178.9(3) . . . . ?
C13 C14 C15 C16 71.6(5) . . . . ?
C14 C15 C16 C17 64.0(6) . . . . ?
C18 C19 C20 C21 -59.4(7) . . . . ?
C19 C20 C21 C22 -62.7(7) . . . . ?
N40 C23 N37 N38 -11.7(12) . . . . ?
N40 C23 N37 C25 171.7(13) . . . . ?
N41 C25 N37 N38 108.6(12) . . . . ?
N41 C25 N37 C23 -75.2(17) . . . . ?
C23 N37 N38 N39 3.5(14) . . . . ?
C25 N37 N38 N39 -179.3(11) . . . . ?
N37 N38 N39 N40 5.0(15) . . . . ?
N40 C23 N37A N38A 9.7(12) . . . . ?
N40 C23 N37A C25 -162.4(11) . . . . ?
N41 C25 N37A C23 -107.5(13) . . . . ?
N41 C25 N37A N38A 81.1(12) . . . . ?
C23 N37A N38A N39A -3.0(15) . . . . ?
C25 N37A N38A N39A 169.8(11) . . . . ?
N37A N38A N39A N40 -4.3(14) . . . . ?
N37A C23 N40 N39A -12.0(10) . . . . ?
N37 C23 N40 N39 13.8(9) . . . . ?
N37A C23 N40 Fe2 -172.8(7) . . . . ?
N37 C23 N40 Fe2 170.8(7) . . . . ?
N38A N39A N40 C23 10.1(12) . . . . ?
N38A N39A N40 Fe2 174.3(7) . . . . ?
N38 N39 N40 C23 -11.7(11) . . . . ?
N38 N39 N40 Fe2 -172.1(7) . . . . ?
N44 C24 N41 N42 -1.5(6) . . . . ?
N44 C24 N41 C25 -172.2(5) . . . . ?
N37 C25 N41 C24 -99.8(9) . . . . ?
N37A C25 N41 C24 -99.9(8) . . . . ?
N37 C25 N41 N42 90.4(9) . . . . ?
N37A C25 N41 N42 90.4(8) . . . . ?
C24 N41 N42 N43 2.2(7) . . . . ?
C25 N41 N42 N43 174.1(5) . . . . ?
N41 N42 N43 N44 -2.0(7) . . . . ?
N41 C24 N44 N43 0.3(5) . . . . ?
N41 C24 N44 Fe3 179.5(3) . . . . ?
N42 N43 N44 C24 1.1(7) . . . . ?
N42 N43 N44 Fe3 -178.2(4) . . . . ?
N48 C26 N45 N46 -0.2(5) . . . . ?
N48 C26 N45 C28 176.1(4) . . . . ?
N49 C28 N45 C26 103.6(6) . . . . ?
N49 C28 N45 N46 -80.5(6) . . . . ?
C26 N45 N46 N47 -0.2(6) . . . . ?
C28 N45 N46 N47 -176.9(5) . . . . ?
N45 N46 N47 N48 0.4(7) . . . . ?
N45 C26 N48 N47 0.4(5) . . . . ?
N45 C26 N48 Fe2 -179.5(3) . . . . ?
N46 N47 N48 C26 -0.5(6) . . . . ?
N46 N47 N48 Fe2 179.4(4) . . . . ?
N52 C27 N49 N50 0.9(5) . . . . ?
N52 C27 N49 C28 175.7(4) . . . . ?
N45 C28 N49 C27 87.4(6) . . . . ?
N45 C28 N49 N50 -98.2(5) . . . . ?
C27 N49 N50 N51 -1.1(6) . . . . ?
C28 N49 N50 N51 -176.5(4) . . . . ?
N49 N50 N51 N52 0.8(6) . . . . ?
N49 C27 N52 N51 -0.4(5) . . . . ?
N49 C27 N52 Fe3 -177.0(3) . . . 1_565 ?
N50 N51 N52 C27 -0.3(6) . . . . ?
N50 N51 N52 Fe3 176.6(3) . . . 1_565 ?
C29 C30 C31 C32 -72.5(6) . . . . ?
C30 C31 C32 C33 -67.3(7) . . . . ?
C31 C32 C33 N54 -46(4) . . . . ?
C31 C32 C33 N54A 119(4) . . . . ?
C34 C35 C36 C37 74.3(6) . . . . ?
C35 C36 C37 C38 177.6(5) . . . . ?
N60 C39 N57 N58 0.5(5) . . . . ?
N60 C39 N57 C41 -174.2(4) . . . . ?
N61 C41 N57 C39 -91.3(6) . . . . ?
N61 C41 N57 N58 94.6(6) . . . . ?
C39 N57 N58 N59 0.0(6) . . . . ?
C41 N57 N58 N59 175.2(4) . . . . ?
N57 N58 N59 N60 -0.5(6) . . . . ?
N57 C39 N60 N59 -0.7(5) . . . . ?
N57 C39 N60 Fe3 174.0(3) . . . . ?
N58 N59 N60 C39 0.8(6) . . . . ?
N58 N59 N60 Fe3 -174.1(4) . . . . ?
N64 C40 N61 N62 0.4(5) . . . . ?
N64 C40 N61 C41 -179.9(4) . . . . ?
N57 C41 N61 C40 -104.3(6) . . . . ?
N57 C41 N61 N62 75.4(6) . . . . ?
C40 N61 N62 N63 -0.6(6) . . . . ?
C41 N61 N62 N63 179.7(5) . . . . ?
N61 N62 N63 N64 0.6(6) . . . . ?
N61 C40 N64 N63 -0.1(5) . . . . ?
N61 C40 N64 Fe4 -178.2(3) . . . 1_554 ?
N62 N63 N64 C40 -0.3(6) . . . . ?
N62 N63 N64 Fe4 178.0(4) . . . 1_554 ?
N68 C42 N65 N66 -0.9(5) . . . . ?
N68 C42 N65 C44 174.9(4) . . . . ?
N69 C44 N65 C42 103.9(6) . . . . ?
N69 C44 N65 N66 -80.7(6) . . . . ?
C42 N65 N66 N67 0.5(6) . . . . ?
C44 N65 N66 N67 -175.8(4) . . . . ?
N65 N66 N67 N68 0.1(6) . . . . ?
N65 C42 N68 N67 0.9(5) . . . . ?
N65 C42 N68 Fe3 -178.0(3) . . . . ?
N66 N67 N68 C42 -0.6(6) . . . . ?
N66 N67 N68 Fe3 178.3(3) . . . . ?
N72 C43 N69 N70 1.5(5) . . . . ?
N72 C43 N69 C44 176.2(4) . . . . ?
N65 C44 N69 C43 91.9(6) . . . . ?
N65 C44 N69 N70 -93.9(5) . . . . ?
C43 N69 N70 N71 -1.4(6) . . . . ?
C44 N69 N70 N71 -176.8(5) . . . . ?
N69 N70 N71 N72 0.7(7) . . . . ?
N69 C43 N72 N71 -1.0(5) . . . . ?
N69 C43 N72 Fe4 -179.2(3) . . . . ?
N70 N71 N72 C43 0.2(6) . . . . ?
N70 N71 N72 Fe4 178.4(4) . . . . ?
C45 C46 C47 C48 -71.3(6) . . . . ?
C46 C47 C48 C49 -59.7(6) . . . . ?
C50 C51 C52 C53 -79.8(6) . . . . ?
C51 C52 C53 C54 -171.9(5) . . . . ?
C55 C56 C57 C58 80.0(8) . . . . ?
C56 C57 C58 C59 70.8(8) . . . . ?
C55 C56 C57A C58A 169.5(11) . . . . ?
C56 C57A C58A C59 -76.8(12) . . . . ?
C57A C58A C59 N78 146.5(12) . . . . ?
C57 C58 C59 N78 -119(4) . . . . ?
C60 C61 C62 C63 57.0(7) . . . . ?
C61 C62 C63 C64 64.0(8) . . . . ?
N81 C65 C66 C67 159(4) . . . . ?
C65 C66 C67 C68 175.6(8) . . . . ?
C66 C67 C68 C69 -179.0(10) . . . . ?
N81 C65 C66A C67A -139(3) . . . . ?
C65 C66A C67A C68A -163.6(17) . . . . ?
C66A C67A C68A C69 -80(3) . . . . ?
C67A C68A C69 N82 -114(4) . . . . ?
C70 C71 C72 C73 -175.0(8) . . . . ?
C71 C72 C73 C74 -70.9(14) . . . . ?
C70 C71 C72A C73A -174.0(9) . . . . ?
C71 C72A C73A C74 -45.7(13) . . . . ?
C72 C73 C74 N84 126.0(17) . . . . ?
C72A C73A C74 N84 -98.1(17) . . . . ?
C75 C76 C77 C78 -175.3(5) . . . . ?
C76 C77 C78 C79 179.7(5) . . . . ?
C80 C81 C82 C83 71.6(17) . . . . ?
C81 C82 C83 C84 170.8(14) . . . . ?
C80A C81A C82A C83A 177.5(13) . . . . ?
C81A C82A C83A C84A -176.7(11) . . . . ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.097

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

data_2_1_rb20_143_1a_80k
_database_code_depnum_ccdc_archive 'CCDC 2332603'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C22 H36 Fe N18, 2(B F4)
;
_chemical_formula_sum            'C22 H36 B2 F8 Fe N18'
_chemical_formula_weight         782.16

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'
N N 0.0061 0.0033 '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'

_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                   8.7981(15)
_cell_length_b                   9.9945(19)
_cell_length_c                   11.413(2)
_cell_angle_alpha                109.557(18)
_cell_angle_beta                 99.300(16)
_cell_angle_gamma                112.580(17)
_cell_volume                     823.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(1)
_cell_measurement_reflns_used    3685
_cell_measurement_theta_min      3.6540
_cell_measurement_theta_max      35.7280

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             402
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            6790
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.202
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_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             3363
_reflns_number_gt                2848
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.4398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3363
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.000000 0.000000 0.500000 0.00919(12) Uani 1 2 d S . P . .
N1 N -0.3241(2) -0.3066(2) 0.11532(18) 0.0181(4) Uani 1 1 d . . . . .
N2 N -0.2808(2) -0.1596(2) 0.12532(17) 0.0142(4) Uani 1 1 d . . . . .
N3 N -0.1809(2) -0.0441(2) 0.24251(17) 0.0149(4) Uani 1 1 d . . . . .
N4 N -0.1564(2) -0.11612(19) 0.31579(16) 0.0120(3) Uani 1 1 d . . . . .
C1 C -0.2454(3) -0.2758(2) 0.2366(2) 0.0161(4) Uani 1 1 d . . . . .
H1 H -0.250489 -0.356111 0.264996 0.019 Uiso 1 1 calc R U . . .
C2 C -0.3311(3) -0.1290(3) 0.0122(2) 0.0179(4) Uani 1 1 d . . . . .
H2A H -0.298733 -0.013593 0.042596 0.021 Uiso 1 1 calc R U . . .
H2B H -0.459117 -0.192706 -0.032317 0.021 Uiso 1 1 calc R U . . .
C3 C -0.2393(3) -0.1750(3) -0.0840(2) 0.0193(5) Uani 1 1 d . . . . .
H3A H -0.271180 -0.149701 -0.158201 0.023 Uiso 1 1 calc R U . . .
H3B H -0.282355 -0.292751 -0.120626 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0416(3) -0.0905(2) -0.0240(2) 0.0187(5) Uani 1 1 d . . . . .
H4A H -0.009508 -0.114185 0.051201 0.022 Uiso 1 1 calc R U . . .
H4B H 0.006739 -0.134961 -0.090616 0.022 Uiso 1 1 calc R U . . .
N5 N 0.3291(2) -0.1956(2) 0.41473(18) 0.0167(4) Uani 1 1 d . . . . .
N6 N 0.2967(2) -0.15099(19) 0.32047(17) 0.0130(3) Uani 1 1 d . . . . .
N7 N 0.1975(2) -0.08124(19) 0.33245(17) 0.0126(3) Uani 1 1 d . . . . .
N8 N 0.1615(2) -0.07921(19) 0.44081(16) 0.0112(3) Uani 1 1 d . . . . .
C5 C 0.2424(3) -0.1490(2) 0.4891(2) 0.0154(4) Uani 1 1 d . . . . .
H5 H 0.237593 -0.162940 0.567031 0.019 Uiso 1 1 calc R U . . .
C6 C 0.3534(3) -0.1904(2) 0.2054(2) 0.0172(4) Uani 1 1 d . . . . .
H6A H 0.477356 -0.165148 0.234783 0.021 Uiso 1 1 calc R U . . .
H6B H 0.343978 -0.123328 0.160329 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2431(3) -0.3674(2) 0.1091(2) 0.0162(4) Uani 1 1 d . . . . .
H7A H 0.288679 -0.390743 0.035016 0.019 Uiso 1 1 calc R U . . .
H7B H 0.254239 -0.433784 0.154406 0.019 Uiso 1 1 calc R U . . .
C8 C 0.0518(3) -0.4148(2) 0.0547(2) 0.0161(4) Uani 1 1 d . . . . .
H8A H 0.041293 -0.339013 0.020002 0.019 Uiso 1 1 calc R U . . .
H8B H 0.001669 -0.406006 0.126873 0.019 Uiso 1 1 calc R U . . .
N9 N 0.1135(2) 0.1880(2) 0.47204(16) 0.0120(3) Uani 1 1 d . . . . .
C9 C 0.1728(2) 0.2960(2) 0.4498(2) 0.0129(4) Uani 1 1 d . . . . .
C10 C 0.2542(3) 0.4332(2) 0.4212(2) 0.0159(4) Uani 1 1 d . . . . .
H10A H 0.249923 0.527065 0.483921 0.019 Uiso 1 1 calc R U . . .
H10B H 0.187821 0.407546 0.331058 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4440(3) 0.4765(3) 0.4317(2) 0.0184(5) Uani 1 1 d . . . . .
H11A H 0.447542 0.383063 0.367716 0.022 Uiso 1 1 calc R U . . .
H11B H 0.492880 0.566934 0.407915 0.022 Uiso 1 1 calc R U . . .
B1 B 0.7375(3) 0.2968(3) 0.2418(3) 0.0186(5) Uani 1 1 d . . . . .
F1 F 0.7793(2) 0.25677(18) 0.12885(14) 0.0324(4) Uani 1 1 d . . . . .
F2 F 0.87993(18) 0.35732(18) 0.35220(15) 0.0333(4) Uani 1 1 d . . . . .
F3 F 0.60335(16) 0.16293(16) 0.23804(14) 0.0245(3) Uani 1 1 d . . . . .
F4 F 0.68278(18) 0.41267(16) 0.25351(14) 0.0274(3) 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 N9 1.9216(17) 2_556 ?
Fe1 N9 1.9216(17) . ?
Fe1 N4 1.9660(18) . ?
Fe1 N4 1.9661(18) 2_556 ?
Fe1 N8 1.9796(16) . ?
Fe1 N8 1.9796(16) 2_556 ?
N1 C1 1.316(3) . ?
N1 N2 1.327(2) . ?
N2 N3 1.305(2) . ?
N2 C2 1.463(3) . ?
N3 N4 1.314(2) . ?
N4 C1 1.350(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.517(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 1.517(4) 2 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C5 1.318(3) . ?
N5 N6 1.326(2) . ?
N6 N7 1.307(2) . ?
N6 C6 1.464(3) . ?
N7 N8 1.321(2) . ?
N8 C5 1.345(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.522(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C8 1.519(4) 2_545 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N9 C9 1.138(3) . ?
C9 C10 1.457(3) . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.509(4) 2_666 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
B1 F1 1.370(3) . ?
B1 F3 1.385(3) . ?
B1 F2 1.386(3) . ?
B1 F4 1.392(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
N9 Fe1 N9 180.0 2_556 . ?
N9 Fe1 N4 90.31(7) 2_556 . ?
N9 Fe1 N4 89.69(7) . . ?
N9 Fe1 N4 89.69(7) 2_556 2_556 ?
N9 Fe1 N4 90.31(7) . 2_556 ?
N4 Fe1 N4 180.00(10) . 2_556 ?
N9 Fe1 N8 89.23(7) 2_556 . ?
N9 Fe1 N8 90.77(7) . . ?
N4 Fe1 N8 88.35(7) . . ?
N4 Fe1 N8 91.65(7) 2_556 . ?
N9 Fe1 N8 90.77(7) 2_556 2_556 ?
N9 Fe1 N8 89.23(7) . 2_556 ?
N4 Fe1 N8 91.65(7) . 2_556 ?
N4 Fe1 N8 88.35(7) 2_556 2_556 ?
N8 Fe1 N8 180.00(4) . 2_556 ?
C1 N1 N2 101.62(17) . . ?
N3 N2 N1 114.52(17) . . ?
N3 N2 C2 122.62(17) . . ?
N1 N2 C2 122.73(17) . . ?
N2 N3 N4 105.50(16) . . ?
N3 N4 C1 106.57(17) . . ?
N3 N4 Fe1 123.50(13) . . ?
C1 N4 Fe1 129.72(14) . . ?
N1 C1 N4 111.78(18) . . ?
N1 C1 H1 124.1 . . ?
N4 C1 H1 124.1 . . ?
N2 C2 C3 109.78(17) . . ?
N2 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 114.16(18) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C4 C3 113.7(2) 2 . ?
C4 C4 H4A 108.8 2 . ?
C3 C4 H4A 108.8 . . ?
C4 C4 H4B 108.8 2 . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 N5 N6 101.83(16) . . ?
N7 N6 N5 114.70(17) . . ?
N7 N6 C6 122.42(17) . . ?
N5 N6 C6 122.63(16) . . ?
N6 N7 N8 104.87(16) . . ?
N7 N8 C5 107.12(16) . . ?
N7 N8 Fe1 122.25(13) . . ?
C5 N8 Fe1 130.45(14) . . ?
N5 C5 N8 111.48(18) . . ?
N5 C5 H5 124.3 . . ?
N8 C5 H5 124.3 . . ?
N6 C6 C7 111.26(16) . . ?
N6 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N6 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 112.84(16) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C8 112.1(2) . 2_545 ?
C7 C8 H8A 109.2 . . ?
C8 C8 H8A 109.2 2_545 . ?
C7 C8 H8B 109.2 . . ?
C8 C8 H8B 109.2 2_545 . ?
H8A C8 H8B 107.9 . . ?
C9 N9 Fe1 176.26(16) . . ?
N9 C9 C10 177.8(2) . . ?
C9 C10 C11 111.59(17) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C11 C10 112.6(2) 2_666 . ?
C11 C11 H11A 109.1 2_666 . ?
C10 C11 H11A 109.1 . . ?
C11 C11 H11B 109.1 2_666 . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
F1 B1 F3 110.4(2) . . ?
F1 B1 F2 111.09(19) . . ?
F3 B1 F2 108.29(18) . . ?
F1 B1 F4 109.63(19) . . ?
F3 B1 F4 108.46(18) . . ?
F2 B1 F4 108.89(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.9(2) . . . . ?
C1 N1 N2 C2 176.82(18) . . . . ?
N1 N2 N3 N4 -0.6(2) . . . . ?
C2 N2 N3 N4 -176.56(17) . . . . ?
N2 N3 N4 C1 0.0(2) . . . . ?
N2 N3 N4 Fe1 175.14(12) . . . . ?
N2 N1 C1 N4 -0.8(2) . . . . ?
N3 N4 C1 N1 0.5(2) . . . . ?
Fe1 N4 C1 N1 -174.18(13) . . . . ?
N3 N2 C2 C3 109.3(2) . . . . ?
N1 N2 C2 C3 -66.3(2) . . . . ?
N2 C2 C3 C4 -56.3(2) . . . . ?
C2 C3 C4 C4 -64.0(3) . . . 2 ?
C5 N5 N6 N7 0.0(2) . . . . ?
C5 N5 N6 C6 -174.39(17) . . . . ?
N5 N6 N7 N8 0.0(2) . . . . ?
C6 N6 N7 N8 174.40(16) . . . . ?
N6 N7 N8 C5 0.0(2) . . . . ?
N6 N7 N8 Fe1 -175.55(12) . . . . ?
N6 N5 C5 N8 0.0(2) . . . . ?
N7 N8 C5 N5 0.0(2) . . . . ?
Fe1 N8 C5 N5 175.08(13) . . . . ?
N7 N6 C6 C7 -100.3(2) . . . . ?
N5 N6 C6 C7 73.7(2) . . . . ?
N6 C6 C7 C8 61.5(2) . . . . ?
C6 C7 C8 C8 172.3(2) . . . 2_545 ?
C9 C10 C11 C11 -61.2(3) . . . 2_666 ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_4_2_rb22_136a4_98_mtk24_cd_2b_2_200k
_database_code_depnum_ccdc_archive 'CCDC 2332608'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C14 H20 Fe N18, C8 H12 N2, 2(B F4)
;
_chemical_formula_sum            'C22 H32 B2 F8 Fe N20'
_chemical_formula_weight         806.14

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.0436(4)
_cell_length_b                   14.0679(3)
_cell_length_c                   18.3229(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.555(3)
_cell_angle_gamma                90
_cell_volume                     3608.53(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      3.2510
_cell_measurement_theta_max      34.2080

_exptl_crystal_description       polyhderon
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            54481
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         36.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16742
_reflns_number_gt                9853
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.0221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16742
_refine_ls_number_parameters     599
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75115(2) 0.17995(2) 0.24799(2) 0.02248(6) Uani 1 1 d . . . . .
N1 N 0.65358(9) 0.46656(9) 0.25345(7) 0.0280(2) Uani 1 1 d . . . . .
N2 N 0.65483(12) 0.44606(11) 0.32535(8) 0.0421(4) Uani 1 1 d . . . . .
N3 N 0.68021(12) 0.35842(11) 0.33211(8) 0.0420(4) Uani 1 1 d . . . . .
N4 N 0.69605(9) 0.32127(8) 0.26558(7) 0.0263(2) Uani 1 1 d . . . . .
N5 N 0.47254(10) 0.07424(10) 0.28345(8) 0.0337(3) Uani 1 1 d . . . . .
N6 N 0.5142(10) 0.065(2) 0.3507(6) 0.096(5) Uani 0.53(3) 1 d . . P A 1
N7 N 0.6023(9) 0.088(2) 0.3459(6) 0.087(5) Uani 0.53(3) 1 d . . P A 1
N6A N 0.5296(6) 0.0280(5) 0.3358(6) 0.046(2) Uani 0.47(3) 1 d . . P A 2
N7A N 0.6158(6) 0.0525(5) 0.3297(6) 0.042(2) Uani 0.47(3) 1 d . . P A 2
N8 N 0.61784(9) 0.11524(9) 0.27470(8) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.67847(11) 0.38947(10) 0.21780(8) 0.0278(3) Uani 1 1 d . . . . .
H1 H 0.682783 0.384621 0.166451 0.033 Uiso 1 1 calc R U . . .
C2 C 0.53261(11) 0.11575(12) 0.24205(9) 0.0331(3) Uani 1 1 d . . . . .
H2 H 0.515917 0.142225 0.195078 0.040 Uiso 1 1 calc R U . . .
C3 C 0.63023(11) 0.56114(11) 0.22665(11) 0.0357(4) Uani 1 1 d . . . . .
H3A H 0.658472 0.571276 0.179451 0.043 Uiso 1 1 calc R U . . .
H3B H 0.657994 0.608748 0.262006 0.043 Uiso 1 1 calc R U . . .
N9 N 0.84826(10) -0.10361(9) 0.21306(8) 0.0336(3) Uani 1 1 d . . . . .
N10 N 0.8671(9) -0.0644(6) 0.1490(5) 0.0558(17) Uani 0.72(5) 1 d . . P B 1
N11 N 0.8428(10) 0.0238(5) 0.1548(6) 0.058(2) Uani 0.72(5) 1 d . . P B 1
N10A N 0.837(4) -0.066(2) 0.1454(12) 0.074(7) Uani 0.28(5) 1 d . . P B 2
N11A N 0.818(3) 0.0222(15) 0.1456(12) 0.084(7) Uani 0.28(5) 1 d . . P B 2
N12 N 0.80887(10) 0.04256(9) 0.21997(8) 0.0327(3) Uani 1 1 d . . . . .
N13 N 1.03837(9) 0.27642(9) 0.24610(8) 0.0299(3) Uani 1 1 d . . . . .
N14 N 1.01752(11) 0.26306(13) 0.17387(9) 0.0449(4) Uani 1 1 d . . . . .
N15 N 0.92880(11) 0.24102(12) 0.16509(8) 0.0428(4) Uani 1 1 d . . . . .
N16 N 0.89026(9) 0.23923(9) 0.23061(7) 0.0279(2) Uani 1 1 d . . . . .
C4 C 0.81769(12) -0.03668(11) 0.25602(10) 0.0334(3) Uani 1 1 d . . . . .
H4 H 0.804258 -0.045246 0.305598 0.040 Uiso 1 1 calc R U . . .
C5 C 0.95974(11) 0.26130(11) 0.27981(9) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.954528 0.265693 0.331073 0.039 Uiso 1 1 calc R U . . .
C6 C 0.86448(12) -0.20474(11) 0.22488(12) 0.0394(4) Uani 1 1 d . . . . .
H6B H 0.819560 -0.228902 0.259525 0.047 Uiso 1 1 calc R U . . .
H6A H 0.851635 -0.238990 0.177930 0.047 Uiso 1 1 calc R U . . .
N17 N 0.69480(10) 0.19303(9) 0.13529(7) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.66802(11) 0.19032(11) 0.07516(9) 0.0303(3) Uani 1 1 d . . . . .
C8 C 0.63244(15) 0.18636(14) -0.00181(9) 0.0430(4) Uani 1 1 d . . . . .
H8A H 0.680894 0.155474 -0.030268 0.052 Uiso 1 1 calc R U . . .
H8B H 0.622641 0.251880 -0.020648 0.052 Uiso 1 1 calc R U . . .
C9 C 0.53823(13) 0.13128(14) -0.01314(10) 0.0421(4) Uani 1 1 d . . . . .
H9A H 0.490942 0.160754 0.017181 0.050 Uiso 1 1 calc R U . . .
H9B H 0.513410 0.137093 -0.065043 0.050 Uiso 1 1 calc R U . . .
C10 C 0.54739(12) 0.02673(13) 0.00630(10) 0.0379(4) Uani 1 1 d . . . . .
H10A H 0.571268 0.020617 0.058399 0.045 Uiso 1 1 calc R U . . .
H10B H 0.594985 -0.002907 -0.023652 0.045 Uiso 1 1 calc R U . . .
N18 N 0.79780(9) 0.16750(9) 0.36147(8) 0.0312(3) Uani 1 1 d . . . . .
C11 C 0.81944(11) 0.16988(11) 0.42279(9) 0.0297(3) Uani 1 1 d . . . . .
C12 C 0.85139(13) 0.17133(13) 0.50042(9) 0.0369(4) Uani 1 1 d . . . . .
H12A H 0.805352 0.136102 0.528445 0.044 Uiso 1 1 calc R U . . .
H12B H 0.854148 0.237780 0.518239 0.044 Uiso 1 1 calc R U . . .
C13 C 0.95041(12) 0.12565(13) 0.51275(10) 0.0394(4) Uani 1 1 d . . . . .
H13A H 0.995922 0.161571 0.484696 0.047 Uiso 1 1 calc R U . . .
H13B H 0.972471 0.130420 0.565292 0.047 Uiso 1 1 calc R U . . .
C14 C 0.95150(11) 0.02287(12) 0.48998(9) 0.0335(3) Uani 1 1 d . . . . .
H14A H 0.936203 0.018303 0.436417 0.040 Uiso 1 1 calc R U . . .
H14B H 0.901719 -0.012195 0.514299 0.040 Uiso 1 1 calc R U . . .
N19 N 0.9116(2) 1.12342(16) -0.07485(13) 0.0794(7) Uani 1 1 d . . . . .
N20 N 0.62722(15) 0.42988(14) 0.03631(11) 0.0602(5) Uani 1 1 d . . . . .
C15 C 0.90817(18) 1.04313(18) -0.07542(13) 0.0582(6) Uani 1 1 d . . . . .
C16 C 0.90296(17) 0.93962(16) -0.07442(16) 0.0633(6) Uani 1 1 d . . . . .
H16A H 0.955784 0.914890 -0.040712 0.076 Uiso 1 1 calc R U . . .
H16B H 0.912345 0.915314 -0.124050 0.076 Uiso 1 1 calc R U . . .
C17 C 0.80980(17) 0.90190(16) -0.05094(13) 0.0557(5) Uani 1 1 d . . . . .
H17B H 0.758036 0.918556 -0.088607 0.067 Uiso 1 1 calc R U . . .
H17A H 0.795695 0.933449 -0.004719 0.067 Uiso 1 1 calc R U . . .
C18 C 0.80995(17) 0.79532(17) -0.03950(16) 0.0621(6) Uani 1 1 d . . . . .
H18B H 0.831897 0.764368 -0.083700 0.074 Uiso 1 1 calc R U . . .
H18A H 0.856663 0.779734 0.002101 0.074 Uiso 1 1 calc R U . . .
C19 C 0.71461(18) 0.75420(17) -0.02454(15) 0.0615(6) Uani 1 1 d . . . . .
H19B H 0.668198 0.767944 -0.066735 0.074 Uiso 1 1 calc R U . . .
H19A H 0.691719 0.786120 0.018934 0.074 Uiso 1 1 calc R U . . .
C20 C 0.71701(17) 0.64792(17) -0.01126(15) 0.0627(6) Uani 1 1 d . . . . .
H20A H 0.758768 0.634461 0.033642 0.075 Uiso 1 1 calc R U . . .
H20B H 0.745126 0.616229 -0.052745 0.075 Uiso 1 1 calc R U . . .
C21 C 0.61878(18) 0.60653(18) -0.00290(16) 0.0658(6) Uani 1 1 d . . . . .
H21A H 0.587451 0.643275 0.034569 0.079 Uiso 1 1 calc R U . . .
H21B H 0.579352 0.612955 -0.049881 0.079 Uiso 1 1 calc R U . . .
C22 C 0.62281(17) 0.50670(18) 0.01837(12) 0.0550(5) Uani 1 1 d . . . . .
B1 B 0.88872(15) 0.54165(15) 0.18961(14) 0.0424(5) Uani 1 1 d . . . . .
F1 F 0.8186(4) 0.4972(6) 0.1438(3) 0.0587(15) Uani 0.52(2) 1 d . . P C 3
F2 F 0.9521(7) 0.4772(6) 0.2159(7) 0.112(3) Uani 0.52(2) 1 d . . P C 3
F3 F 0.9342(8) 0.6078(6) 0.1527(6) 0.109(3) Uani 0.52(2) 1 d . . P C 3
F4 F 0.8375(7) 0.5881(7) 0.2436(7) 0.0433(12) Uani 0.52(2) 1 d . . P C 3
F1A F 0.8360(10) 0.4757(10) 0.1535(7) 0.120(4) Uani 0.48(2) 1 d . . P C 4
F2A F 0.9690(7) 0.5018(13) 0.2175(9) 0.137(4) Uani 0.48(2) 1 d . . P C 4
F3A F 0.9148(7) 0.6136(4) 0.1431(4) 0.0606(17) Uani 0.48(2) 1 d . . P C 4
F4A F 0.8494(10) 0.5777(10) 0.2474(9) 0.071(3) Uani 0.48(2) 1 d . . P C 4
B2 B 0.6024(3) 0.8235(3) 0.2236(4) 0.0820(19) Uani 0.762(5) 1 d D . P D 5
F5 F 0.6620(4) 0.7996(5) 0.2726(5) 0.220(4) Uani 0.762(5) 1 d D . P D 5
F6 F 0.6098(4) 0.75914(18) 0.1744(2) 0.170(2) Uani 0.762(5) 1 d D . P D 5
F7 F 0.6171(3) 0.91175(15) 0.2005(2) 0.1172(14) Uani 0.762(5) 1 d D . P D 5
F8 F 0.51632(18) 0.8177(3) 0.2541(5) 0.213(3) Uani 0.762(5) 1 d D . P D 5
B2A B 0.6013(8) 0.8282(8) 0.2797(8) 0.060(3) Uani 0.238(5) 1 d D . P D 6
F5A F 0.6682(7) 0.7764(7) 0.2816(5) 0.066(2) Uani 0.238(5) 1 d D . P D 6
F6A F 0.6591(9) 0.8884(10) 0.3161(7) 0.169(7) Uani 0.238(5) 1 d D . P D 6
F7A F 0.5457(8) 0.8871(8) 0.2334(7) 0.131(5) Uani 0.238(5) 1 d D . P D 6
F8A F 0.5395(7) 0.7853(8) 0.3287(8) 0.153(6) Uani 0.238(5) 1 d D . P D 6


_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 N18 2.1370(14) . ?
Fe1 N17 2.1599(14) . ?
Fe1 N4 2.1667(12) . ?
Fe1 N16 2.1709(13) . ?
Fe1 N8 2.1723(13) . ?
Fe1 N12 2.1731(13) . ?
N1 C1 1.3271(19) . ?
N1 N2 1.347(2) . ?
N1 C3 1.4468(19) . ?
N2 N3 1.287(2) . ?
N3 N4 1.3608(18) . ?
N4 C1 1.3092(19) . ?
N5 C2 1.315(2) . ?
N5 N6 1.329(8) . ?
N5 N6A 1.365(8) . ?
N5 C3 1.452(2) 2_645 ?
N6 N7 1.291(11) . ?
N7 N8 1.392(8) . ?
N6A N7A 1.273(11) . ?
N7A N8 1.341(8) . ?
N8 C2 1.295(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N9 C4 1.321(2) . ?
N9 N10 1.342(9) . ?
N9 N10A 1.35(2) . ?
N9 C6 1.454(2) . ?
N10 N11 1.293(11) . ?
N11 N12 1.346(7) . ?
N10A N11A 1.27(3) . ?
N11A N12 1.408(19) . ?
N12 C4 1.297(2) . ?
N13 C5 1.325(2) . ?
N13 N14 1.346(2) . ?
N13 C6 1.449(2) 2_755 ?
N14 N15 1.282(2) . ?
N15 N16 1.356(2) . ?
N16 C5 1.312(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
N17 C7 1.136(2) . ?
C7 C8 1.459(2) . ?
C8 C9 1.533(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.530(3) 3_655 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N18 C11 1.141(2) . ?
C11 C12 1.457(2) . ?
C12 C13 1.532(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.525(3) 3_756 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N19 C15 1.131(3) . ?
N20 C22 1.130(3) . ?
C15 C16 1.458(3) . ?
C16 C17 1.506(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(3) . ?
C17 H17B 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C19 1.504(3) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.515(3) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C21 1.516(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.457(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
B1 F2A 1.325(9) . ?
B1 F1A 1.330(9) . ?
B1 F4A 1.333(15) . ?
B1 F2 1.334(8) . ?
B1 F3 1.342(7) . ?
B1 F1 1.391(6) . ?
B1 F3A 1.391(6) . ?
B1 F4 1.427(11) . ?
B2 F5 1.225(8) . ?
B2 F6 1.288(7) . ?
B2 F7 1.333(4) . ?
B2 F8 1.374(6) . ?
B2A F5A 1.186(12) . ?
B2A F6A 1.317(12) . ?
B2A F7A 1.383(13) . ?
B2A F8A 1.431(15) . ?
F5A F6A 1.707(18) . ?

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
N18 Fe1 N17 176.36(5) . . ?
N18 Fe1 N4 90.92(5) . . ?
N17 Fe1 N4 87.48(5) . . ?
N18 Fe1 N16 87.96(5) . . ?
N17 Fe1 N16 95.31(5) . . ?
N4 Fe1 N16 90.31(5) . . ?
N18 Fe1 N8 87.11(5) . . ?
N17 Fe1 N8 89.67(5) . . ?
N4 Fe1 N8 91.53(5) . . ?
N16 Fe1 N8 174.76(5) . . ?
N18 Fe1 N12 93.77(5) . . ?
N17 Fe1 N12 88.00(5) . . ?
N4 Fe1 N12 174.58(5) . . ?
N16 Fe1 N12 87.14(5) . . ?
N8 Fe1 N12 91.42(5) . . ?
C1 N1 N2 108.84(12) . . ?
C1 N1 C3 130.23(14) . . ?
N2 N1 C3 120.91(14) . . ?
N3 N2 N1 106.34(13) . . ?
N2 N3 N4 110.21(13) . . ?
C1 N4 N3 106.39(12) . . ?
C1 N4 Fe1 128.58(10) . . ?
N3 N4 Fe1 124.85(10) . . ?
C2 N5 N6 109.0(4) . . ?
C2 N5 N6A 104.4(4) . . ?
C2 N5 C3 131.25(15) . 2_645 ?
N6 N5 C3 117.8(5) . 2_645 ?
N7 N6 N5 105.3(6) . . ?
N6 N7 N8 110.9(7) . . ?
N7A N6A N5 108.6(6) . . ?
N6A N7A N8 108.7(6) . . ?
C2 N8 N7A 106.1(4) . . ?
C2 N8 N7 103.1(4) . . ?
C2 N8 Fe1 132.46(11) . . ?
N7A N8 Fe1 121.0(3) . . ?
N7 N8 Fe1 121.8(3) . . ?
N4 C1 N1 108.22(13) . . ?
N4 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
N8 C2 N5 110.05(15) . . ?
N8 C2 H2 125.0 . . ?
N5 C2 H2 125.0 . . ?
N1 C3 N5 110.86(13) . 2_655 ?
N1 C3 H3A 109.5 . . ?
N5 C3 H3A 109.5 2_655 . ?
N1 C3 H3B 109.5 . . ?
N5 C3 H3B 109.5 2_655 . ?
H3A C3 H3B 108.1 . . ?
C4 N9 N10 108.9(4) . . ?
C4 N9 N10A 104.3(10) . . ?
C4 N9 C6 131.54(16) . . ?
N10 N9 C6 119.5(4) . . ?
N10A N9 C6 121.9(10) . . ?
N11 N10 N9 104.5(7) . . ?
N10 N11 N12 112.1(6) . . ?
N11A N10A N9 113.1(19) . . ?
N10A N11A N12 103.8(18) . . ?
C4 N12 N11 104.9(3) . . ?
C4 N12 N11A 107.7(8) . . ?
C4 N12 Fe1 131.80(12) . . ?
N11 N12 Fe1 123.3(3) . . ?
N11A N12 Fe1 118.4(9) . . ?
C5 N13 N14 108.17(13) . . ?
C5 N13 C6 130.83(16) . 2_755 ?
N14 N13 C6 120.77(15) . 2_755 ?
N15 N14 N13 106.90(14) . . ?
N14 N15 N16 110.23(14) . . ?
C5 N16 N15 106.06(13) . . ?
C5 N16 Fe1 128.24(11) . . ?
N15 N16 Fe1 124.35(10) . . ?
N12 C4 N9 109.37(16) . . ?
N12 C4 H4 125.3 . . ?
N9 C4 H4 125.3 . . ?
N16 C5 N13 108.64(15) . . ?
N16 C5 H5 125.7 . . ?
N13 C5 H5 125.7 . . ?
N13 C6 N9 111.43(13) 2_745 . ?
N13 C6 H6B 109.3 2_745 . ?
N9 C6 H6B 109.3 . . ?
N13 C6 H6A 109.3 2_745 . ?
N9 C6 H6A 109.3 . . ?
H6B C6 H6A 108.0 . . ?
C7 N17 Fe1 172.84(13) . . ?
N17 C7 C8 179.25(18) . . ?
C7 C8 C9 112.07(15) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.72(16) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C10 112.62(19) . 3_655 ?
C9 C10 H10A 109.1 . . ?
C10 C10 H10A 109.1 3_655 . ?
C9 C10 H10B 109.1 . . ?
C10 C10 H10B 109.1 3_655 . ?
H10A C10 H10B 107.8 . . ?
C11 N18 Fe1 173.16(13) . . ?
N18 C11 C12 177.37(17) . . ?
C11 C12 C13 110.09(14) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 113.02(14) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C14 111.54(17) . 3_756 ?
C13 C14 H14A 109.3 . . ?
C14 C14 H14A 109.3 3_756 . ?
C13 C14 H14B 109.3 . . ?
C14 C14 H14B 109.3 3_756 . ?
H14A C14 H14B 108.0 . . ?
N19 C15 C16 178.6(3) . . ?
C15 C16 C17 113.6(2) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 113.38(19) . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
H17B C17 H17A 107.7 . . ?
C19 C18 C17 114.51(19) . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
H18B C18 H18A 107.6 . . ?
C18 C19 C20 113.60(19) . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
H19B C19 H19A 107.7 . . ?
C19 C20 C21 112.74(19) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 112.4(2) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N20 C22 C21 178.4(3) . . ?
F2A B1 F1A 108.6(7) . . ?
F2A B1 F4A 104.3(11) . . ?
F1A B1 F4A 114.3(7) . . ?
F2 B1 F3 108.8(6) . . ?
F2 B1 F1 109.4(5) . . ?
F3 B1 F1 110.5(6) . . ?
F2A B1 F3A 106.6(7) . . ?
F1A B1 F3A 111.5(7) . . ?
F4A B1 F3A 110.9(6) . . ?
F2 B1 F4 114.8(8) . . ?
F3 B1 F4 108.6(5) . . ?
F1 B1 F4 104.6(5) . . ?
F5 B2 F6 103.4(5) . . ?
F5 B2 F7 112.0(5) . . ?
F6 B2 F7 114.2(6) . . ?
F5 B2 F8 104.9(6) . . ?
F6 B2 F8 111.4(4) . . ?
F7 B2 F8 110.4(4) . . ?
F5A B2A F6A 85.8(11) . . ?
F5A B2A F7A 142.4(14) . . ?
F6A B2A F7A 102.7(11) . . ?
F5A B2A F8A 103.9(12) . . ?
F6A B2A F8A 109.6(11) . . ?
F7A B2A F8A 107.3(10) . . ?
B2A F5A F6A 50.3(7) . . ?
B2A F6A F5A 43.9(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
C1 N1 N2 N3 0.12(19) . . . . ?
C3 N1 N2 N3 -178.30(15) . . . . ?
N1 N2 N3 N4 0.3(2) . . . . ?
N2 N3 N4 C1 -0.6(2) . . . . ?
N2 N3 N4 Fe1 174.79(12) . . . . ?
C2 N5 N6 N7 -8.6(12) . . . . ?
C3 N5 N6 N7 -174.1(6) 2_645 . . . ?
N5 N6 N7 N8 1.0(9) . . . . ?
C2 N5 N6A N7A 8.1(6) . . . . ?
C3 N5 N6A N7A 178.5(4) 2_645 . . . ?
N5 N6A N7A N8 0.6(7) . . . . ?
N6A N7A N8 C2 -9.3(7) . . . . ?
N6A N7A N8 Fe1 177.7(4) . . . . ?
N6 N7 N8 C2 6.9(10) . . . . ?
N6 N7 N8 Fe1 170.6(7) . . . . ?
N3 N4 C1 N1 0.64(17) . . . . ?
Fe1 N4 C1 N1 -174.50(10) . . . . ?
N2 N1 C1 N4 -0.49(18) . . . . ?
C3 N1 C1 N4 177.75(14) . . . . ?
N7A N8 C2 N5 14.7(6) . . . . ?
N7 N8 C2 N5 -12.2(13) . . . . ?
Fe1 N8 C2 N5 -173.36(11) . . . . ?
N6 N5 C2 N8 13.6(15) . . . . ?
N6A N5 C2 N8 -14.2(5) . . . . ?
C3 N5 C2 N8 176.56(16) 2_645 . . . ?
C1 N1 C3 N5 98.78(19) . . . 2_655 ?
N2 N1 C3 N5 -83.17(19) . . . 2_655 ?
C4 N9 N10 N11 -2.9(8) . . . . ?
C6 N9 N10 N11 178.1(6) . . . . ?
N9 N10 N11 N12 -0.2(9) . . . . ?
C4 N9 N10A N11A 12(3) . . . . ?
C6 N9 N10A N11A 176.4(17) . . . . ?
N9 N10A N11A N12 -5(3) . . . . ?
N10 N11 N12 C4 3.2(9) . . . . ?
N10 N11 N12 Fe1 -175.5(5) . . . . ?
N10A N11A N12 C4 -3(2) . . . . ?
N10A N11A N12 Fe1 -168.9(18) . . . . ?
C5 N13 N14 N15 0.27(19) . . . . ?
C6 N13 N14 N15 175.27(15) 2_755 . . . ?
N13 N14 N15 N16 -0.2(2) . . . . ?
N14 N15 N16 C5 0.0(2) . . . . ?
N14 N15 N16 Fe1 -167.62(12) . . . . ?
N11 N12 C4 N9 -4.9(7) . . . . ?
N11A N12 C4 N9 10.7(18) . . . . ?
Fe1 N12 C4 N9 173.59(11) . . . . ?
N10 N9 C4 N12 5.1(6) . . . . ?
N10A N9 C4 N12 -13(2) . . . . ?
C6 N9 C4 N12 -176.02(15) . . . . ?
N15 N16 C5 N13 0.14(18) . . . . ?
Fe1 N16 C5 N13 167.14(10) . . . . ?
N14 N13 C5 N16 -0.25(18) . . . . ?
C6 N13 C5 N16 -174.57(14) 2_755 . . . ?
C4 N9 C6 N13 -90.9(2) . . . 2_745 ?
N10 N9 C6 N13 87.9(7) . . . 2_745 ?
N10A N9 C6 N13 109(3) . . . 2_745 ?
C7 C8 C9 C10 -65.1(2) . . . . ?
C8 C9 C10 C10 -179.37(18) . . . 3_655 ?
C11 C12 C13 C14 -61.8(2) . . . . ?
C12 C13 C14 C14 -174.30(17) . . . 3_756 ?
C15 C16 C17 C18 -171.7(2) . . . . ?
C16 C17 C18 C19 -173.3(2) . . . . ?
C17 C18 C19 C20 -178.5(2) . . . . ?
C18 C19 C20 C21 -175.0(2) . . . . ?
C19 C20 C21 C22 -173.2(2) . . . . ?
F7A B2A F5A F6A 105(2) . . . . ?
F8A B2A F5A F6A -109.1(12) . . . . ?
F7A B2A F6A F5A -142.9(15) . . . . ?
F8A B2A F6A F5A 103.3(13) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.063


# start Validation Reply Form
_vrf_PLAT910_4_2_rb22_136a4_98_mtk24_cd_2b_2_200k 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).     11 Note   
RESPONSE: Large unit-cell parameters and Mo radiation caused that the 
reflections were affected by the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4_1_rb22_136a4_98_mtk24_cd_2a_1_100k
_database_code_depnum_ccdc_archive 'CCDC 2332607'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C14 H20 Fe N18, C8 H12 N2, 2(B F4)
;
_chemical_formula_sum            'C22 H32 B2 F8 Fe N20'
_chemical_formula_weight         806.14

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.8300(3)
_cell_length_b                   13.8083(3)
_cell_length_c                   18.0906(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.9421(19)
_cell_angle_gamma                90
_cell_volume                     3441.90(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    12765
_cell_measurement_theta_min      3.3160
_cell_measurement_theta_max      36.2370

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            52164
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.983
_diffrn_reflns_theta_max         36.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16003
_reflns_number_gt                11804
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+2.5294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16003
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.75131(2) 0.17231(2) 0.24821(2) 0.01019(4) Uani 1 1 d . . . . .
N1 N 0.64989(8) 0.45086(8) 0.25639(6) 0.01550(19) Uani 1 1 d . . . . .
N2 N 0.64850(11) 0.42575(10) 0.32841(7) 0.0257(3) Uani 1 1 d . . . . .
N3 N 0.67702(11) 0.33723(10) 0.33383(7) 0.0248(3) Uani 1 1 d . . . . .
N4 N 0.69774(8) 0.30362(8) 0.26601(6) 0.01363(18) Uani 1 1 d . . . . .
N5 N 0.48138(8) 0.05984(9) 0.27792(7) 0.0165(2) Uani 1 1 d . . . . .
N6 N 0.53577(10) 0.01929(11) 0.33545(8) 0.0269(3) Uani 1 1 d . . . . .
N7 N 0.62368(10) 0.04810(11) 0.33087(8) 0.0259(3) Uani 1 1 d . . . . .
N8 N 0.62766(8) 0.10826(8) 0.27104(6) 0.01420(18) Uani 1 1 d . . . . .
C1 C 0.67989(9) 0.37527(10) 0.21892(7) 0.0149(2) Uani 1 1 d . . . . .
H1 H 0.687146 0.373371 0.167200 0.018 Uiso 1 1 calc R U . . .
C2 C 0.53926(9) 0.11316(10) 0.23888(7) 0.0154(2) Uani 1 1 d . . . . .
H2 H 0.519686 0.148673 0.195158 0.018 Uiso 1 1 calc R U . . .
C3 C 0.62326(10) 0.54753(10) 0.23057(9) 0.0187(2) Uani 1 1 d . . . . .
H3A H 0.649946 0.559298 0.182316 0.022 Uiso 1 1 calc R U . . .
H3B H 0.652046 0.595784 0.266482 0.022 Uiso 1 1 calc R U . . .
N9 N 0.85336(8) -0.10458(8) 0.22035(7) 0.0165(2) Uani 1 1 d . . . . .
N10 N 0.86791(12) -0.06358(10) 0.15438(8) 0.0283(3) Uani 1 1 d . . . . .
N11 N 0.84101(12) 0.02515(10) 0.15782(8) 0.0282(3) Uani 1 1 d . . . . .
N12 N 0.80758(8) 0.04328(8) 0.22564(6) 0.01476(19) Uani 1 1 d . . . . .
N13 N 1.02924(8) 0.27244(8) 0.24143(7) 0.01501(19) Uani 1 1 d . . . . .
N14 N 1.00363(9) 0.26205(11) 0.16822(7) 0.0235(3) Uani 1 1 d . . . . .
N15 N 0.91376(9) 0.23739(11) 0.16158(7) 0.0230(2) Uani 1 1 d . . . . .
N16 N 0.87957(8) 0.23033(8) 0.22997(6) 0.01322(18) Uani 1 1 d . . . . .
C4 C 0.81632(9) -0.03782(9) 0.26314(8) 0.0159(2) Uani 1 1 d . . . . .
H4 H 0.799210 -0.047467 0.312349 0.019 Uiso 1 1 calc R U . . .
C5 C 0.95241(9) 0.25262(10) 0.27846(8) 0.0160(2) Uani 1 1 d . . . . .
H5 H 0.950609 0.254298 0.330822 0.019 Uiso 1 1 calc R U . . .
C6 C 0.87092(10) -0.20734(10) 0.23163(9) 0.0188(2) Uani 1 1 d . . . . .
H6A H 0.855347 -0.241911 0.184154 0.023 Uiso 1 1 calc R U . . .
H6B H 0.827246 -0.232226 0.267833 0.023 Uiso 1 1 calc R U . . .
N17 N 0.70324(8) 0.18275(8) 0.14474(6) 0.01417(19) Uani 1 1 d . . . . .
C7 C 0.67587(9) 0.18475(10) 0.08326(7) 0.0154(2) Uani 1 1 d . . . . .
C8 C 0.63996(11) 0.18586(11) 0.00481(7) 0.0192(2) Uani 1 1 d . . . . .
H8A H 0.688146 0.154250 -0.024664 0.023 Uiso 1 1 calc R U . . .
H8B H 0.632410 0.253786 -0.012230 0.023 Uiso 1 1 calc R U . . .
C9 C 0.54208(10) 0.13328(10) -0.00882(8) 0.0186(2) Uani 1 1 d . . . . .
H9A H 0.495086 0.162939 0.022744 0.022 Uiso 1 1 calc R U . . .
H9B H 0.516902 0.142529 -0.061247 0.022 Uiso 1 1 calc R U . . .
C10 C 0.54888(10) 0.02545(10) 0.00764(8) 0.0179(2) Uani 1 1 d . . . . .
H10A H 0.572665 0.015934 0.060333 0.021 Uiso 1 1 calc R U . . .
H10B H 0.596536 -0.004291 -0.023304 0.021 Uiso 1 1 calc R U . . .
N18 N 0.79450(8) 0.16292(8) 0.35259(6) 0.01440(19) Uani 1 1 d . . . . .
C11 C 0.81354(9) 0.16561(10) 0.41546(7) 0.0151(2) Uani 1 1 d . . . . .
C12 C 0.84290(10) 0.16825(11) 0.49478(7) 0.0189(2) Uani 1 1 d . . . . .
H12A H 0.796237 0.130643 0.521830 0.023 Uiso 1 1 calc R U . . .
H12B H 0.842364 0.236012 0.512623 0.023 Uiso 1 1 calc R U . . .
C13 C 0.94446(11) 0.12578(11) 0.51047(8) 0.0222(3) Uani 1 1 d . . . . .
H13A H 0.990694 0.164281 0.483660 0.027 Uiso 1 1 calc R U . . .
H13B H 0.964220 0.131180 0.564221 0.027 Uiso 1 1 calc R U . . .
C14 C 0.95058(10) 0.02134(11) 0.48754(8) 0.0189(2) Uani 1 1 d . . . . .
H14A H 0.939095 0.016464 0.432893 0.023 Uiso 1 1 calc R U . . .
H14B H 0.899401 -0.016292 0.509673 0.023 Uiso 1 1 calc R U . . .
N19 N 0.91559(15) 1.13370(12) -0.07586(10) 0.0405(4) Uani 1 1 d . . . . .
N20 N 0.62170(12) 0.43050(12) 0.03776(9) 0.0313(3) Uani 1 1 d . . . . .
C15 C 0.91300(14) 1.05116(14) -0.07860(10) 0.0306(3) Uani 1 1 d . . . . .
C16 C 0.90765(13) 0.94547(13) -0.07954(11) 0.0302(3) Uani 1 1 d . . . . .
H16A H 0.963643 0.918655 -0.048345 0.036 Uiso 1 1 calc R U . . .
H16B H 0.911688 0.922042 -0.130907 0.036 Uiso 1 1 calc R U . . .
C17 C 0.81363(13) 0.90908(13) -0.05084(10) 0.0307(3) Uani 1 1 d . . . . .
H17A H 0.804980 0.940245 -0.002566 0.037 Uiso 1 1 calc R U . . .
H17B H 0.758189 0.928179 -0.086104 0.037 Uiso 1 1 calc R U . . .
C18 C 0.81319(13) 0.79984(13) -0.04118(11) 0.0315(4) Uani 1 1 d . . . . .
H18A H 0.862844 0.781846 -0.000813 0.038 Uiso 1 1 calc R U . . .
H18B H 0.831393 0.769096 -0.087431 0.038 Uiso 1 1 calc R U . . .
C19 C 0.71528(13) 0.76043(14) -0.02303(11) 0.0322(4) Uani 1 1 d . . . . .
H19A H 0.695480 0.793488 0.021822 0.039 Uiso 1 1 calc R U . . .
H19B H 0.666213 0.775425 -0.064569 0.039 Uiso 1 1 calc R U . . .
C20 C 0.71680(13) 0.65199(14) -0.00973(11) 0.0309(3) Uani 1 1 d . . . . .
H20A H 0.761353 0.637288 0.034647 0.037 Uiso 1 1 calc R U . . .
H20B H 0.741830 0.619011 -0.052774 0.037 Uiso 1 1 calc R U . . .
C21 C 0.61534(13) 0.61279(14) 0.00178(12) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.587785 0.650085 0.041725 0.039 Uiso 1 1 calc R U . . .
H21B H 0.572388 0.622022 -0.044355 0.039 Uiso 1 1 calc R U . . .
C22 C 0.61779(13) 0.51003(14) 0.02143(10) 0.0298(3) Uani 1 1 d . . . . .
B1 B 0.88380(12) 0.53881(12) 0.18733(11) 0.0220(3) Uani 1 1 d . . . . .
F1 F 0.8133(4) 0.4888(5) 0.1412(3) 0.0309(9) Uani 0.68(3) 1 d . . P A 3
F2 F 0.9553(4) 0.4772(3) 0.2146(3) 0.0509(11) Uani 0.68(3) 1 d . . P A 3
F3 F 0.9226(5) 0.6112(4) 0.1467(4) 0.0425(13) Uani 0.68(3) 1 d . . P A 3
F4 F 0.8326(9) 0.5821(7) 0.2430(6) 0.0227(8) Uani 0.68(3) 1 d . . P A 3
F1A F 0.832(2) 0.4724(19) 0.1494(12) 0.068(4) Uani 0.32(3) 1 d . . P A 4
F2A F 0.9671(13) 0.498(2) 0.2210(11) 0.089(5) Uani 0.32(3) 1 d . . P A 4
F3A F 0.9131(10) 0.6127(8) 0.1406(6) 0.0267(19) Uani 0.32(3) 1 d . . P A 4
F4A F 0.845(2) 0.5772(18) 0.2485(14) 0.034(4) Uani 0.32(3) 1 d . . P A 4
B2 B 0.60439(16) 0.81275(16) 0.22600(19) 0.0455(7) Uani 1 1 d . . . B 5
F5 F 0.67191(9) 0.78766(13) 0.28253(9) 0.0589(4) Uani 1 1 d . . . B 5
F6 F 0.60417(18) 0.74327(11) 0.17166(11) 0.0896(7) Uani 1 1 d . . . B 5
F7 F 0.62311(10) 0.90330(9) 0.19881(9) 0.0528(4) Uani 1 1 d . . . B 5
F8 F 0.51564(9) 0.81342(11) 0.25710(16) 0.0957(8) Uani 1 1 d . . . B 5


_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 N18 1.9351(12) . ?
Fe1 N17 1.9371(12) . ?
Fe1 N4 1.9954(11) . ?
Fe1 N16 1.9995(11) . ?
Fe1 N8 1.9997(11) . ?
Fe1 N12 2.0004(11) . ?
N1 C1 1.3302(17) . ?
N1 N2 1.3500(17) . ?
N1 C3 1.4511(18) . ?
N2 N3 1.2855(19) . ?
N3 N4 1.3649(16) . ?
N4 C1 1.3149(17) . ?
N5 C2 1.3339(17) . ?
N5 N6 1.3520(18) . ?
N5 C3 1.4520(17) 2_645 ?
N6 N7 1.2886(18) . ?
N7 N8 1.3692(17) . ?
N8 C2 1.3097(16) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N9 C4 1.3341(17) . ?
N9 N10 1.3515(18) . ?
N9 C6 1.4510(17) . ?
N10 N11 1.2835(19) . ?
N11 N12 1.3710(17) . ?
N12 C4 1.3094(17) . ?
N13 C5 1.3324(17) . ?
N13 N14 1.3488(17) . ?
N13 C6 1.4512(17) 2_755 ?
N14 N15 1.2843(17) . ?
N15 N16 1.3655(16) . ?
N16 C5 1.3142(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N17 C7 1.1439(17) . ?
C7 C8 1.4627(19) . ?
C8 C9 1.5371(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.520(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.528(3) 3_655 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N18 C11 1.1457(17) . ?
C11 C12 1.4578(19) . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.521(3) 3_756 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N19 C15 1.141(3) . ?
N20 C22 1.137(2) . ?
C15 C16 1.461(3) . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.535(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.462(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
B1 F1A 1.320(15) . ?
B1 F2 1.364(5) . ?
B1 F2A 1.377(13) . ?
B1 F3 1.377(6) . ?
B1 F4A 1.38(2) . ?
B1 F3A 1.407(10) . ?
B1 F1 1.408(6) . ?
B1 F4 1.412(8) . ?
B2 F5 1.369(3) . ?
B2 F6 1.373(3) . ?
B2 F7 1.376(3) . ?
B2 F8 1.394(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
N18 Fe1 N17 177.86(5) . . ?
N18 Fe1 N4 89.49(5) . . ?
N17 Fe1 N4 89.26(5) . . ?
N18 Fe1 N16 89.10(5) . . ?
N17 Fe1 N16 92.64(4) . . ?
N4 Fe1 N16 90.55(4) . . ?
N18 Fe1 N8 88.07(5) . . ?
N17 Fe1 N8 90.24(5) . . ?
N4 Fe1 N8 91.86(5) . . ?
N16 Fe1 N8 176.27(5) . . ?
N18 Fe1 N12 92.68(5) . . ?
N17 Fe1 N12 88.64(5) . . ?
N4 Fe1 N12 177.08(5) . . ?
N16 Fe1 N12 87.53(4) . . ?
N8 Fe1 N12 90.17(5) . . ?
C1 N1 N2 108.73(11) . . ?
C1 N1 C3 129.75(12) . . ?
N2 N1 C3 121.51(12) . . ?
N3 N2 N1 106.74(12) . . ?
N2 N3 N4 109.97(12) . . ?
C1 N4 N3 106.52(11) . . ?
C1 N4 Fe1 129.10(9) . . ?
N3 N4 Fe1 124.31(9) . . ?
C2 N5 N6 108.46(11) . . ?
C2 N5 C3 130.30(12) . 2_645 ?
N6 N5 C3 121.08(12) . 2_645 ?
N7 N6 N5 106.74(12) . . ?
N6 N7 N8 109.92(12) . . ?
C2 N8 N7 106.43(11) . . ?
C2 N8 Fe1 131.88(9) . . ?
N7 N8 Fe1 121.67(9) . . ?
N4 C1 N1 108.04(11) . . ?
N4 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
N8 C2 N5 108.43(12) . . ?
N8 C2 H2 125.8 . . ?
N5 C2 H2 125.8 . . ?
N1 C3 N5 111.39(11) . 2_655 ?
N1 C3 H3A 109.3 . . ?
N5 C3 H3A 109.3 2_655 . ?
N1 C3 H3B 109.3 . . ?
N5 C3 H3B 109.3 2_655 . ?
H3A C3 H3B 108.0 . . ?
C4 N9 N10 108.47(11) . . ?
C4 N9 C6 131.46(12) . . ?
N10 N9 C6 119.87(12) . . ?
N11 N10 N9 106.93(12) . . ?
N10 N11 N12 109.83(12) . . ?
C4 N12 N11 106.52(11) . . ?
C4 N12 Fe1 132.54(10) . . ?
N11 N12 Fe1 120.82(9) . . ?
C5 N13 N14 108.57(11) . . ?
C5 N13 C6 130.36(12) . 2_755 ?
N14 N13 C6 120.80(12) . 2_755 ?
N15 N14 N13 106.87(11) . . ?
N14 N15 N16 110.00(12) . . ?
C5 N16 N15 106.42(11) . . ?
C5 N16 Fe1 128.58(9) . . ?
N15 N16 Fe1 124.03(9) . . ?
N12 C4 N9 108.25(12) . . ?
N12 C4 H4 125.9 . . ?
N9 C4 H4 125.9 . . ?
N16 C5 N13 108.13(12) . . ?
N16 C5 H5 125.9 . . ?
N13 C5 H5 125.9 . . ?
N9 C6 N13 112.22(11) . 2_745 ?
N9 C6 H6A 109.2 . . ?
N13 C6 H6A 109.2 2_745 . ?
N9 C6 H6B 109.2 . . ?
N13 C6 H6B 109.2 2_745 . ?
H6A C6 H6B 107.9 . . ?
C7 N17 Fe1 177.01(11) . . ?
N17 C7 C8 179.06(15) . . ?
C7 C8 C9 111.80(11) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.11(12) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C10 112.11(14) . 3_655 ?
C9 C10 H10A 109.2 . . ?
C10 C10 H10A 109.2 3_655 . ?
C9 C10 H10B 109.2 . . ?
C10 C10 H10B 109.2 3_655 . ?
H10A C10 H10B 107.9 . . ?
C11 N18 Fe1 172.61(11) . . ?
N18 C11 C12 177.10(14) . . ?
C11 C12 C13 110.32(12) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 112.94(12) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C14 111.11(15) . 3_756 ?
C13 C14 H14A 109.4 . . ?
C14 C14 H14A 109.4 3_756 . ?
C13 C14 H14B 109.4 . . ?
C14 C14 H14B 109.4 3_756 . ?
H14A C14 H14B 108.0 . . ?
N19 C15 C16 177.8(2) . . ?
C15 C16 C17 111.63(15) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 112.22(14) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 113.12(15) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 112.77(15) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 111.68(14) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.89(15) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N20 C22 C21 178.4(2) . . ?
F1A B1 F2A 110.0(9) . . ?
F2 B1 F3 110.0(4) . . ?
F1A B1 F4A 116.7(14) . . ?
F2A B1 F4A 100.1(18) . . ?
F1A B1 F3A 111.3(11) . . ?
F2A B1 F3A 106.8(10) . . ?
F4A B1 F3A 110.9(11) . . ?
F2 B1 F1 110.6(3) . . ?
F3 B1 F1 108.7(4) . . ?
F2 B1 F4 113.5(6) . . ?
F3 B1 F4 108.4(5) . . ?
F1 B1 F4 105.4(5) . . ?
F5 B2 F6 108.50(19) . . ?
F5 B2 F7 111.08(18) . . ?
F6 B2 F7 111.6(3) . . ?
F5 B2 F8 105.5(3) . . ?
F6 B2 F8 110.2(2) . . ?
F7 B2 F8 109.73(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.01(17) . . . . ?
C3 N1 N2 N3 -178.90(13) . . . . ?
N1 N2 N3 N4 0.29(18) . . . . ?
N2 N3 N4 C1 -0.48(17) . . . . ?
N2 N3 N4 Fe1 176.58(11) . . . . ?
C2 N5 N6 N7 0.24(18) . . . . ?
C3 N5 N6 N7 -175.72(14) 2_645 . . . ?
N5 N6 N7 N8 0.59(19) . . . . ?
N6 N7 N8 C2 -1.21(18) . . . . ?
N6 N7 N8 Fe1 177.31(11) . . . . ?
N3 N4 C1 N1 0.47(15) . . . . ?
Fe1 N4 C1 N1 -176.40(9) . . . . ?
N2 N1 C1 N4 -0.31(15) . . . . ?
C3 N1 C1 N4 178.48(12) . . . . ?
N7 N8 C2 N5 1.33(16) . . . . ?
Fe1 N8 C2 N5 -176.98(10) . . . . ?
N6 N5 C2 N8 -1.01(16) . . . . ?
C3 N5 C2 N8 174.45(13) 2_645 . . . ?
C1 N1 C3 N5 102.63(16) . . . 2_655 ?
N2 N1 C3 N5 -78.71(16) . . . 2_655 ?
C4 N9 N10 N11 0.43(18) . . . . ?
C6 N9 N10 N11 175.75(13) . . . . ?
N9 N10 N11 N12 -0.62(19) . . . . ?
N10 N11 N12 C4 0.60(18) . . . . ?
N10 N11 N12 Fe1 -175.93(11) . . . . ?
C5 N13 N14 N15 0.46(17) . . . . ?
C6 N13 N14 N15 175.04(13) 2_755 . . . ?
N13 N14 N15 N16 -0.61(17) . . . . ?
N14 N15 N16 C5 0.54(17) . . . . ?
N14 N15 N16 Fe1 -169.01(10) . . . . ?
N11 N12 C4 N9 -0.32(15) . . . . ?
Fe1 N12 C4 N9 175.64(9) . . . . ?
N10 N9 C4 N12 -0.05(16) . . . . ?
C6 N9 C4 N12 -174.65(13) . . . . ?
N15 N16 C5 N13 -0.23(15) . . . . ?
Fe1 N16 C5 N13 168.68(9) . . . . ?
N14 N13 C5 N16 -0.13(15) . . . . ?
C6 N13 C5 N16 -174.02(12) 2_755 . . . ?
C4 N9 C6 N13 -97.41(17) . . . 2_745 ?
N10 N9 C6 N13 88.50(16) . . . 2_745 ?
C7 C8 C9 C10 -65.34(16) . . . . ?
C8 C9 C10 C10 -178.97(14) . . . 3_655 ?
C11 C12 C13 C14 -61.42(17) . . . . ?
C12 C13 C14 C14 -173.21(15) . . . 3_756 ?
C15 C16 C17 C18 -171.90(16) . . . . ?
C16 C17 C18 C19 -171.97(16) . . . . ?
C17 C18 C19 C20 -177.16(16) . . . . ?
C18 C19 C20 C21 -175.07(16) . . . . ?
C19 C20 C21 C22 -174.71(16) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.082


# start Validation Reply Form
_vrf_PLAT910_4_1_rb22_136a4_98_mtk24_cd_2a_1_100k 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).     11 Note   
RESPONSE: Large unit-cell parameters and Mo radiation caused that the 
reflections were affected by the beamstop.
;
