# 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_siv30
_database_code_depnum_ccdc_archive 'CCDC 2278478'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H48 B18 Fe N4'
_chemical_formula_sum            'C16 H48 B18 Fe N4'
_chemical_formula_weight         547.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.7267(3)
_cell_length_b                   9.3910(3)
_cell_length_c                   13.8172(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.0480(10)
_cell_angle_gamma                90
_cell_volume                     1438.31(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5342
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.10

_exptl_crystal_description       prizm
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20067
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         27.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3175
_reflns_number_gt                2436
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0404P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3175
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.5000 0.5000 0.5000 0.00976(10) Uani 1 2 d S . P . .
N1 N 0.40811(12) 0.37451(16) 0.67464(11) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.27728(12) 0.20243(16) 0.58568(11) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.61082(13) 0.34988(18) 0.47375(14) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.68080(14) 0.47339(18) 0.55285(14) 0.0130(4) Uani 1 1 d . . . . .
B4 B 0.49917(17) 0.2764(2) 0.50961(16) 0.0121(4) Uani 1 1 d . . . . .
B5 B 0.64002(17) 0.1849(2) 0.52935(16) 0.0155(4) Uani 1 1 d . . . . .
B6 B 0.75559(17) 0.3136(2) 0.55454(17) 0.0169(4) Uani 1 1 d . . . . .
B7 B 0.62188(15) 0.4936(2) 0.64954(15) 0.0136(4) Uani 1 1 d . . . . .
B8 B 0.50803(16) 0.3621(2) 0.62628(16) 0.0123(4) Uani 1 1 d . . . . .
B9 B 0.57825(16) 0.1914(2) 0.63000(16) 0.0144(4) Uani 1 1 d . . . . .
B10 B 0.73658(17) 0.2178(2) 0.65663(16) 0.0171(4) Uani 1 1 d . . . . .
B11 B 0.76327(16) 0.4038(2) 0.66864(16) 0.0157(4) Uani 1 1 d . . . . .
B12 B 0.65505(16) 0.3272(2) 0.71682(16) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.30658(14) 0.30322(19) 0.65638(13) 0.0131(4) Uani 1 1 d . . . . .
C4 C 0.22145(14) 0.34376(19) 0.71265(14) 0.0165(4) Uani 1 1 d . . . . .
H4A H 0.2659 0.3981 0.7750 0.020 Uiso 1 1 calc R U . . .
H4B H 0.1892 0.2564 0.7343 0.020 Uiso 1 1 calc R U . . .
C5 C 0.11650(15) 0.4341(2) 0.64559(15) 0.0224(4) Uani 1 1 d . . . . .
H5A H 0.0653 0.4634 0.6857 0.034 Uiso 1 1 calc R U . . .
H5B H 0.0688 0.3779 0.5865 0.034 Uiso 1 1 calc R U . . .
H5C H 0.1484 0.5188 0.6218 0.034 Uiso 1 1 calc R U . . .
C6 C 0.17461(14) 0.1042(2) 0.56148(14) 0.0183(4) Uani 1 1 d . . . . .
H6A H 0.1147 0.1399 0.5921 0.022 Uiso 1 1 calc R U . . .
H6B H 0.2025 0.0095 0.5913 0.022 Uiso 1 1 calc R U . . .
C7 C 0.11595(15) 0.0903(2) 0.44650(14) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.0600 0.0082 0.4322 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1794 0.0695 0.4156 0.025 Uiso 1 1 calc R U . . .
C8 C 0.04661(16) 0.2218(2) 0.39489(16) 0.0284(5) Uani 1 1 d . . . . .
H8A H 0.0145 0.2063 0.3208 0.043 Uiso 1 1 calc R U . . .
H8B H 0.1008 0.3042 0.4094 0.043 Uiso 1 1 calc R U . . .
H8C H -0.0201 0.2396 0.4213 0.043 Uiso 1 1 calc R U . . .
H1N H 0.4203(17) 0.438(2) 0.7227(16) 0.026(6) Uiso 1 1 d . . . . .
H2N H 0.3280(15) 0.183(2) 0.5557(15) 0.020(5) Uiso 1 1 d . . . . .
H1 H 0.6127(15) 0.3539(19) 0.4039(15) 0.018(5) Uiso 1 1 d . . . . .
H2 H 0.7152(16) 0.545(2) 0.5275(14) 0.017(5) Uiso 1 1 d . . . . .
H4 H 0.4220(16) 0.220(2) 0.4532(14) 0.023(5) Uiso 1 1 d . . . . .
H5 H 0.6430(14) 0.100(2) 0.4808(14) 0.016(5) Uiso 1 1 d . . . . .
H6 H 0.8282(14) 0.3111(19) 0.5213(13) 0.015(5) Uiso 1 1 d . . . . .
H7 H 0.6282(14) 0.595(2) 0.6931(14) 0.014(5) Uiso 1 1 d . . . . .
H9 H 0.5394(14) 0.1008(18) 0.6502(13) 0.012(4) Uiso 1 1 d . . . . .
H10 H 0.8037(15) 0.1432(19) 0.6982(14) 0.019(5) Uiso 1 1 d . . . . .
H11 H 0.8450(16) 0.450(2) 0.7111(14) 0.018(5) Uiso 1 1 d . . . . .
H12 H 0.6665(15) 0.325(2) 0.7984(15) 0.022(5) Uiso 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 C2 2.0200(15) . ?
Fe1 C2 2.0200(15) 3_666 ?
Fe1 C1 2.0286(16) 3_666 ?
Fe1 C1 2.0287(16) . ?
Fe1 B7 2.0947(19) 3_666 ?
Fe1 B7 2.0948(19) . ?
Fe1 B4 2.104(2) 3_666 ?
Fe1 B4 2.104(2) . ?
Fe1 B8 2.150(2) . ?
Fe1 B8 2.150(2) 3_666 ?
N1 C3 1.317(2) . ?
N1 B8 1.531(2) . ?
N1 H1N 0.87(2) . ?
N2 C3 1.323(2) . ?
N2 C6 1.466(2) . ?
N2 H2N 0.849(18) . ?
C1 C2 1.621(2) . ?
C1 B4 1.691(2) . ?
C1 B5 1.713(3) . ?
C1 B6 1.734(3) . ?
C1 H1 0.973(19) . ?
C2 B7 1.703(2) . ?
C2 B11 1.707(3) . ?
C2 B6 1.734(3) . ?
C2 H2 0.910(18) . ?
B4 B8 1.774(3) . ?
B4 B5 1.802(3) . ?
B4 B9 1.805(3) . ?
B4 H4 1.117(19) . ?
B5 B6 1.764(3) . ?
B5 B9 1.766(3) . ?
B5 B10 1.781(3) . ?
B5 H5 1.053(18) . ?
B6 B10 1.748(3) . ?
B6 B11 1.766(3) . ?
B6 H6 1.093(15) . ?
B7 B8 1.769(3) . ?
B7 B12 1.795(3) . ?
B7 B11 1.801(3) . ?
B7 H7 1.115(18) . ?
B8 B9 1.795(3) . ?
B8 B12 1.799(3) . ?
B9 B12 1.780(3) . ?
B9 B10 1.788(3) . ?
B9 H9 1.045(17) . ?
B10 B11 1.772(3) . ?
B10 B12 1.783(3) . ?
B10 H10 1.070(17) . ?
B11 B12 1.767(3) . ?
B11 H11 1.042(18) . ?
B12 H12 1.091(19) . ?
C3 C4 1.501(2) . ?
C4 C5 1.533(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.517(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C2 180.00(10) . 3_666 ?
C2 Fe1 C1 132.80(7) . 3_666 ?
C2 Fe1 C1 47.20(7) 3_666 3_666 ?
C2 Fe1 C1 47.20(7) . . ?
C2 Fe1 C1 132.80(7) 3_666 . ?
C1 Fe1 C1 180.00(7) 3_666 . ?
C2 Fe1 B7 131.14(7) . 3_666 ?
C2 Fe1 B7 48.86(7) 3_666 3_666 ?
C1 Fe1 B7 83.43(7) 3_666 3_666 ?
C1 Fe1 B7 96.57(7) . 3_666 ?
C2 Fe1 B7 48.86(7) . . ?
C2 Fe1 B7 131.14(7) 3_666 . ?
C1 Fe1 B7 96.57(7) 3_666 . ?
C1 Fe1 B7 83.43(7) . . ?
B7 Fe1 B7 180.00(12) 3_666 . ?
C2 Fe1 B4 96.91(7) . 3_666 ?
C2 Fe1 B4 83.09(7) 3_666 3_666 ?
C1 Fe1 B4 48.26(6) 3_666 3_666 ?
C1 Fe1 B4 131.74(6) . 3_666 ?
B7 Fe1 B4 85.68(8) 3_666 3_666 ?
B7 Fe1 B4 94.32(8) . 3_666 ?
C2 Fe1 B4 83.09(7) . . ?
C2 Fe1 B4 96.91(7) 3_666 . ?
C1 Fe1 B4 131.74(6) 3_666 . ?
C1 Fe1 B4 48.26(6) . . ?
B7 Fe1 B4 94.32(8) 3_666 . ?
B7 Fe1 B4 85.68(8) . . ?
B4 Fe1 B4 180.0 3_666 . ?
C2 Fe1 B8 82.49(7) . . ?
C2 Fe1 B8 97.51(7) 3_666 . ?
C1 Fe1 B8 97.73(7) 3_666 . ?
C1 Fe1 B8 82.27(7) . . ?
B7 Fe1 B8 130.76(7) 3_666 . ?
B7 Fe1 B8 49.24(7) . . ?
B4 Fe1 B8 130.73(8) 3_666 . ?
B4 Fe1 B8 49.27(8) . . ?
C2 Fe1 B8 97.51(7) . 3_666 ?
C2 Fe1 B8 82.49(7) 3_666 3_666 ?
C1 Fe1 B8 82.27(7) 3_666 3_666 ?
C1 Fe1 B8 97.73(7) . 3_666 ?
B7 Fe1 B8 49.24(7) 3_666 3_666 ?
B7 Fe1 B8 130.76(7) . 3_666 ?
B4 Fe1 B8 49.27(8) 3_666 3_666 ?
B4 Fe1 B8 130.72(8) . 3_666 ?
B8 Fe1 B8 180.00(7) . 3_666 ?
C3 N1 B8 130.59(15) . . ?
C3 N1 H1N 114.1(12) . . ?
B8 N1 H1N 115.3(12) . . ?
C3 N2 C6 127.93(14) . . ?
C3 N2 H2N 117.6(13) . . ?
C6 N2 H2N 113.9(13) . . ?
C2 C1 B4 111.37(13) . . ?
C2 C1 B5 111.19(14) . . ?
B4 C1 B5 63.92(11) . . ?
C2 C1 B6 62.14(11) . . ?
B4 C1 B6 114.86(14) . . ?
B5 C1 B6 61.53(11) . . ?
C2 C1 Fe1 66.12(8) . . ?
B4 C1 Fe1 68.19(9) . . ?
B5 C1 Fe1 126.45(11) . . ?
B6 C1 Fe1 124.83(12) . . ?
C2 C1 H1 118.1(11) . . ?
B4 C1 H1 125.2(10) . . ?
B5 C1 H1 114.4(11) . . ?
B6 C1 H1 108.2(10) . . ?
Fe1 C1 H1 111.9(10) . . ?
C1 C2 B7 111.27(13) . . ?
C1 C2 B11 111.43(14) . . ?
B7 C2 B11 63.77(11) . . ?
C1 C2 B6 62.13(11) . . ?
B7 C2 B6 114.74(14) . . ?
B11 C2 B6 61.75(12) . . ?
C1 C2 Fe1 66.68(8) . . ?
B7 C2 Fe1 67.86(8) . . ?
B11 C2 Fe1 126.38(11) . . ?
B6 C2 Fe1 125.34(11) . . ?
C1 C2 H2 117.3(12) . . ?
B7 C2 H2 124.3(12) . . ?
B11 C2 H2 117.2(12) . . ?
B6 C2 H2 110.9(12) . . ?
Fe1 C2 H2 108.3(12) . . ?
C1 B4 B8 105.08(14) . . ?
C1 B4 B5 58.64(10) . . ?
B8 B4 B5 107.44(14) . . ?
C1 B4 B9 103.67(13) . . ?
B8 B4 B9 60.19(11) . . ?
B5 B4 B9 58.64(11) . . ?
C1 B4 Fe1 63.54(9) . . ?
B8 B4 Fe1 66.73(9) . . ?
B5 B4 Fe1 117.55(11) . . ?
B9 B4 Fe1 119.21(12) . . ?
C1 B4 H4 121.2(9) . . ?
B8 B4 H4 130.1(9) . . ?
B5 B4 H4 111.9(9) . . ?
B9 B4 H4 119.2(10) . . ?
Fe1 B4 H4 116.7(10) . . ?
C1 B5 B6 59.82(11) . . ?
C1 B5 B9 104.39(13) . . ?
B6 B5 B9 107.89(15) . . ?
C1 B5 B10 104.81(14) . . ?
B6 B5 B10 59.08(12) . . ?
B9 B5 B10 60.56(11) . . ?
C1 B5 B4 57.44(10) . . ?
B6 B5 B4 108.09(14) . . ?
B9 B5 B4 60.76(11) . . ?
B10 B5 B4 108.84(14) . . ?
C1 B5 H5 116.5(10) . . ?
B6 B5 H5 117.6(9) . . ?
B9 B5 H5 129.5(10) . . ?
B10 B5 H5 128.2(10) . . ?
B4 B5 H5 119.1(9) . . ?
C1 B6 C2 55.73(10) . . ?
C1 B6 B10 105.35(13) . . ?
C2 B6 B10 105.01(13) . . ?
C1 B6 B5 58.65(11) . . ?
C2 B6 B5 103.74(12) . . ?
B10 B6 B5 60.94(12) . . ?
C1 B6 B11 103.56(13) . . ?
C2 B6 B11 58.35(11) . . ?
B10 B6 B11 60.59(12) . . ?
B5 B6 B11 108.47(13) . . ?
C1 B6 H6 117.9(9) . . ?
C2 B6 H6 118.3(10) . . ?
B10 B6 H6 130.6(9) . . ?
B5 B6 H6 123.8(10) . . ?
B11 B6 H6 124.5(9) . . ?
C2 B7 B8 104.78(14) . . ?
C2 B7 B12 103.57(14) . . ?
B8 B7 B12 60.63(11) . . ?
C2 B7 B11 58.21(10) . . ?
B8 B7 B11 107.70(15) . . ?
B12 B7 B11 58.87(11) . . ?
C2 B7 Fe1 63.28(8) . . ?
B8 B7 Fe1 67.01(9) . . ?
B12 B7 Fe1 119.92(13) . . ?
B11 B7 Fe1 117.21(12) . . ?
C2 B7 H7 123.1(8) . . ?
B8 B7 H7 127.3(8) . . ?
B12 B7 H7 119.9(9) . . ?
B11 B7 H7 115.1(9) . . ?
Fe1 B7 H7 114.3(9) . . ?
N1 B8 B7 120.47(15) . . ?
N1 B8 B4 127.23(14) . . ?
B7 B8 B4 107.36(13) . . ?
N1 B8 B9 117.70(14) . . ?
B7 B8 B9 107.82(12) . . ?
B4 B8 B9 60.76(11) . . ?
N1 B8 B12 113.99(15) . . ?
B7 B8 B12 60.39(11) . . ?
B4 B8 B12 107.93(13) . . ?
B9 B8 B12 59.39(11) . . ?
N1 B8 Fe1 118.11(12) . . ?
B7 B8 Fe1 63.74(9) . . ?
B4 B8 Fe1 64.00(9) . . ?
B9 B8 Fe1 117.34(11) . . ?
B12 B8 Fe1 116.89(11) . . ?
B5 B9 B12 107.93(13) . . ?
B5 B9 B10 60.12(11) . . ?
B12 B9 B10 59.94(11) . . ?
B5 B9 B8 108.09(14) . . ?
B12 B9 B8 60.43(11) . . ?
B10 B9 B8 108.54(14) . . ?
B5 B9 B4 60.59(11) . . ?
B12 B9 B4 107.40(14) . . ?
B10 B9 B4 108.36(14) . . ?
B8 B9 B4 59.05(11) . . ?
B5 B9 H9 120.6(9) . . ?
B12 B9 H9 124.9(10) . . ?
B10 B9 H9 124.9(9) . . ?
B8 B9 H9 119.9(9) . . ?
B4 B9 H9 118.0(10) . . ?
B6 B10 B11 60.22(12) . . ?
B6 B10 B5 59.97(12) . . ?
B11 B10 B5 107.42(14) . . ?
B6 B10 B12 108.01(14) . . ?
B11 B10 B12 59.61(11) . . ?
B5 B10 B12 107.19(13) . . ?
B6 B10 B9 107.62(14) . . ?
B11 B10 B9 107.19(14) . . ?
B5 B10 B9 59.33(11) . . ?
B12 B10 B9 59.80(11) . . ?
B6 B10 H10 120.3(9) . . ?
B11 B10 H10 121.2(9) . . ?
B5 B10 H10 122.4(10) . . ?
B12 B10 H10 122.6(10) . . ?
B9 B10 H10 123.5(9) . . ?
C2 B11 B6 59.89(11) . . ?
C2 B11 B12 104.61(13) . . ?
B6 B11 B12 107.90(14) . . ?
C2 B11 B10 105.12(14) . . ?
B6 B11 B10 59.19(12) . . ?
B12 B11 B10 60.49(11) . . ?
C2 B11 B7 58.02(10) . . ?
B6 B11 B7 108.50(13) . . ?
B12 B11 B7 60.39(11) . . ?
B10 B11 B7 108.75(13) . . ?
C2 B11 H11 120.2(11) . . ?
B6 B11 H11 118.2(10) . . ?
B12 B11 H11 126.9(10) . . ?
B10 B11 H11 124.6(11) . . ?
B7 B11 H11 121.3(10) . . ?
B11 B12 B9 107.78(14) . . ?
B11 B12 B10 59.90(11) . . ?
B9 B12 B10 60.25(11) . . ?
B11 B12 B7 60.74(11) . . ?
B9 B12 B7 107.33(14) . . ?
B10 B12 B7 108.56(14) . . ?
B11 B12 B8 107.87(14) . . ?
B9 B12 B8 60.18(11) . . ?
B10 B12 B8 108.58(14) . . ?
B7 B12 B8 58.98(11) . . ?
B11 B12 H12 122.3(9) . . ?
B9 B12 H12 123.2(10) . . ?
B10 B12 H12 124.6(10) . . ?
B7 B12 H12 118.9(10) . . ?
B8 B12 H12 119.2(9) . . ?
N1 C3 N2 120.41(14) . . ?
N1 C3 C4 118.98(15) . . ?
N2 C3 C4 120.52(14) . . ?
C3 C4 C5 111.46(15) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 110.55(14) . . ?
N2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 114.29(16) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B4 C1 C2 B7 0.09(18) . . . . ?
B5 C1 C2 B7 -69.14(16) . . . . ?
B6 C1 C2 B7 -107.59(15) . . . . ?
Fe1 C1 C2 B7 52.54(11) . . . . ?
B4 C1 C2 B11 69.19(16) . . . . ?
B5 C1 C2 B11 -0.04(17) . . . . ?
B6 C1 C2 B11 -38.49(12) . . . . ?
Fe1 C1 C2 B11 121.64(12) . . . . ?
B4 C1 C2 B6 107.68(15) . . . . ?
B5 C1 C2 B6 38.45(12) . . . . ?
Fe1 C1 C2 B6 160.13(11) . . . . ?
B4 C1 C2 Fe1 -52.45(11) . . . . ?
B5 C1 C2 Fe1 -121.68(11) . . . . ?
B6 C1 C2 Fe1 -160.13(11) . . . . ?
C2 C1 B4 B8 -2.43(18) . . . . ?
B5 C1 B4 B8 101.49(15) . . . . ?
B6 C1 B4 B8 65.74(17) . . . . ?
Fe1 C1 B4 B8 -53.77(10) . . . . ?
C2 C1 B4 B5 -103.92(15) . . . . ?
B6 C1 B4 B5 -35.75(14) . . . . ?
Fe1 C1 B4 B5 -155.26(12) . . . . ?
C2 C1 B4 B9 -64.76(16) . . . . ?
B5 C1 B4 B9 39.16(13) . . . . ?
B6 C1 B4 B9 3.41(18) . . . . ?
Fe1 C1 B4 B9 -116.10(12) . . . . ?
C2 C1 B4 Fe1 51.33(11) . . . . ?
B5 C1 B4 Fe1 155.26(12) . . . . ?
B6 C1 B4 Fe1 119.51(14) . . . . ?
C2 C1 B5 B6 -38.71(12) . . . . ?
B4 C1 B5 B6 -142.91(15) . . . . ?
Fe1 C1 B5 B6 -114.03(15) . . . . ?
C2 C1 B5 B9 63.86(15) . . . . ?
B4 C1 B5 B9 -40.34(13) . . . . ?
B6 C1 B5 B9 102.57(15) . . . . ?
Fe1 C1 B5 B9 -11.45(19) . . . . ?
C2 C1 B5 B10 1.06(16) . . . . ?
B4 C1 B5 B10 -103.14(14) . . . . ?
B6 C1 B5 B10 39.77(12) . . . . ?
Fe1 C1 B5 B10 -74.26(15) . . . . ?
C2 C1 B5 B4 104.20(14) . . . . ?
B6 C1 B5 B4 142.91(15) . . . . ?
Fe1 C1 B5 B4 28.89(13) . . . . ?
B8 B4 B5 C1 -97.35(15) . . . . ?
B9 B4 B5 C1 -134.07(15) . . . . ?
Fe1 B4 B5 C1 -25.00(12) . . . . ?
C1 B4 B5 B6 33.26(13) . . . . ?
B8 B4 B5 B6 -64.09(17) . . . . ?
B9 B4 B5 B6 -100.81(16) . . . . ?
Fe1 B4 B5 B6 8.26(19) . . . . ?
C1 B4 B5 B9 134.07(15) . . . . ?
B8 B4 B5 B9 36.72(13) . . . . ?
Fe1 B4 B5 B9 109.07(14) . . . . ?
C1 B4 B5 B10 95.89(15) . . . . ?
B8 B4 B5 B10 -1.45(18) . . . . ?
B9 B4 B5 B10 -38.17(13) . . . . ?
Fe1 B4 B5 B10 70.89(16) . . . . ?
B4 C1 B6 C2 -102.08(15) . . . . ?
B5 C1 B6 C2 -138.73(14) . . . . ?
Fe1 C1 B6 C2 -22.24(12) . . . . ?
C2 C1 B6 B10 97.93(15) . . . . ?
B4 C1 B6 B10 -4.15(19) . . . . ?
B5 C1 B6 B10 -40.80(13) . . . . ?
Fe1 C1 B6 B10 75.69(17) . . . . ?
C2 C1 B6 B5 138.73(14) . . . . ?
B4 C1 B6 B5 36.65(14) . . . . ?
Fe1 C1 B6 B5 116.49(15) . . . . ?
C2 C1 B6 B11 35.17(12) . . . . ?
B4 C1 B6 B11 -66.92(17) . . . . ?
B5 C1 B6 B11 -103.57(15) . . . . ?
Fe1 C1 B6 B11 12.92(18) . . . . ?
B7 C2 B6 C1 102.01(14) . . . . ?
B11 C2 B6 C1 138.88(13) . . . . ?
Fe1 C2 B6 C1 22.49(13) . . . . ?
C1 C2 B6 B10 -98.56(14) . . . . ?
B7 C2 B6 B10 3.45(18) . . . . ?
B11 C2 B6 B10 40.31(13) . . . . ?
Fe1 C2 B6 B10 -76.07(17) . . . . ?
C1 C2 B6 B5 -35.44(13) . . . . ?
B7 C2 B6 B5 66.57(17) . . . . ?
B11 C2 B6 B5 103.44(14) . . . . ?
Fe1 C2 B6 B5 -12.9(2) . . . . ?
C1 C2 B6 B11 -138.88(13) . . . . ?
B7 C2 B6 B11 -36.86(13) . . . . ?
Fe1 C2 B6 B11 -116.38(15) . . . . ?
B9 B5 B6 C1 -96.57(14) . . . . ?
B10 B5 B6 C1 -133.87(14) . . . . ?
B4 B5 B6 C1 -32.32(13) . . . . ?
C1 B5 B6 C2 34.13(12) . . . . ?
B9 B5 B6 C2 -62.44(17) . . . . ?
B10 B5 B6 C2 -99.74(14) . . . . ?
B4 B5 B6 C2 1.81(18) . . . . ?
C1 B5 B6 B10 133.87(14) . . . . ?
B9 B5 B6 B10 37.30(13) . . . . ?
B4 B5 B6 B10 101.55(15) . . . . ?
C1 B5 B6 B11 94.93(14) . . . . ?
B9 B5 B6 B11 -1.63(18) . . . . ?
B10 B5 B6 B11 -38.94(13) . . . . ?
B4 B5 B6 B11 62.61(18) . . . . ?
C1 C2 B7 B8 2.29(17) . . . . ?
B11 C2 B7 B8 -101.91(15) . . . . ?
B6 C2 B7 B8 -65.81(16) . . . . ?
Fe1 C2 B7 B8 54.20(10) . . . . ?
C1 C2 B7 B12 65.03(16) . . . . ?
B11 C2 B7 B12 -39.17(12) . . . . ?
B6 C2 B7 B12 -3.08(17) . . . . ?
Fe1 C2 B7 B12 116.93(12) . . . . ?
C1 C2 B7 B11 104.20(15) . . . . ?
B6 C2 B7 B11 36.09(14) . . . . ?
Fe1 C2 B7 B11 156.10(12) . . . . ?
C1 C2 B7 Fe1 -51.90(11) . . . . ?
B11 C2 B7 Fe1 -156.10(12) . . . . ?
B6 C2 B7 Fe1 -120.01(13) . . . . ?
C3 N1 B8 B7 168.49(17) . . . . ?
C3 N1 B8 B4 16.6(3) . . . . ?
C3 N1 B8 B9 -56.3(3) . . . . ?
C3 N1 B8 B12 -122.96(19) . . . . ?
C3 N1 B8 Fe1 94.0(2) . . . . ?
C2 B7 B8 N1 -160.52(15) . . . . ?
B12 B7 B8 N1 102.02(18) . . . . ?
B11 B7 B8 N1 138.67(16) . . . . ?
Fe1 B7 B8 N1 -108.62(15) . . . . ?
C2 B7 B8 B4 -3.68(17) . . . . ?
B12 B7 B8 B4 -101.15(14) . . . . ?
B11 B7 B8 B4 -64.49(16) . . . . ?
Fe1 B7 B8 B4 48.21(11) . . . . ?
C2 B7 B8 B9 60.40(17) . . . . ?
B12 B7 B8 B9 -37.07(13) . . . . ?
B11 B7 B8 B9 -0.41(18) . . . . ?
Fe1 B7 B8 B9 112.29(13) . . . . ?
C2 B7 B8 B12 97.47(14) . . . . ?
B11 B7 B8 B12 36.66(13) . . . . ?
Fe1 B7 B8 B12 149.36(11) . . . . ?
C2 B7 B8 Fe1 -51.90(10) . . . . ?
B12 B7 B8 Fe1 -149.36(11) . . . . ?
B11 B7 B8 Fe1 -112.70(12) . . . . ?
C1 B4 B8 N1 158.54(16) . . . . ?
B5 B4 B8 N1 -140.16(17) . . . . ?
B9 B4 B8 N1 -104.11(19) . . . . ?
Fe1 B4 B8 N1 106.72(17) . . . . ?
C1 B4 B8 B7 3.75(17) . . . . ?
B5 B4 B8 B7 65.05(16) . . . . ?
B9 B4 B8 B7 101.09(14) . . . . ?
Fe1 B4 B8 B7 -48.07(11) . . . . ?
C1 B4 B8 B9 -97.34(13) . . . . ?
B5 B4 B8 B9 -36.05(12) . . . . ?
Fe1 B4 B8 B9 -149.17(10) . . . . ?
C1 B4 B8 B12 -59.96(16) . . . . ?
B5 B4 B8 B12 1.34(17) . . . . ?
B9 B4 B8 B12 37.39(12) . . . . ?
Fe1 B4 B8 B12 -111.78(12) . . . . ?
C1 B4 B8 Fe1 51.82(10) . . . . ?
B5 B4 B8 Fe1 113.12(12) . . . . ?
B9 B4 B8 Fe1 149.17(10) . . . . ?
C1 B5 B9 B12 -61.58(16) . . . . ?
B6 B5 B9 B12 0.86(18) . . . . ?
B10 B5 B9 B12 37.52(13) . . . . ?
B4 B5 B9 B12 -100.28(15) . . . . ?
C1 B5 B9 B10 -99.11(15) . . . . ?
B6 B5 B9 B10 -36.66(13) . . . . ?
B4 B5 B9 B10 -137.80(15) . . . . ?
C1 B5 B9 B8 2.32(17) . . . . ?
B6 B5 B9 B8 64.76(16) . . . . ?
B10 B5 B9 B8 101.42(15) . . . . ?
B4 B5 B9 B8 -36.38(13) . . . . ?
C1 B5 B9 B4 38.70(12) . . . . ?
B6 B5 B9 B4 101.14(15) . . . . ?
B10 B5 B9 B4 137.80(15) . . . . ?
N1 B8 B9 B5 156.34(15) . . . . ?
B7 B8 B9 B5 -63.27(17) . . . . ?
B4 B8 B9 B5 37.05(13) . . . . ?
B12 B8 B9 B5 -100.78(14) . . . . ?
Fe1 B8 B9 B5 5.81(17) . . . . ?
N1 B8 B9 B12 -102.88(17) . . . . ?
B7 B8 B9 B12 37.51(13) . . . . ?
B4 B8 B9 B12 137.83(14) . . . . ?
Fe1 B8 B9 B12 106.60(13) . . . . ?
N1 B8 B9 B10 -139.98(15) . . . . ?
B7 B8 B9 B10 0.41(19) . . . . ?
B4 B8 B9 B10 100.73(15) . . . . ?
B12 B8 B9 B10 -37.10(13) . . . . ?
Fe1 B8 B9 B10 69.50(16) . . . . ?
N1 B8 B9 B4 119.29(17) . . . . ?
B7 B8 B9 B4 -100.32(14) . . . . ?
B12 B8 B9 B4 -137.83(14) . . . . ?
Fe1 B8 B9 B4 -31.24(11) . . . . ?
C1 B4 B9 B5 -39.16(12) . . . . ?
B8 B4 B9 B5 -138.89(14) . . . . ?
Fe1 B4 B9 B5 -106.25(13) . . . . ?
C1 B4 B9 B12 62.01(15) . . . . ?
B8 B4 B9 B12 -37.72(12) . . . . ?
B5 B4 B9 B12 101.17(14) . . . . ?
Fe1 B4 B9 B12 -5.08(16) . . . . ?
C1 B4 B9 B10 -1.31(18) . . . . ?
B8 B4 B9 B10 -101.04(15) . . . . ?
B5 B4 B9 B10 37.85(14) . . . . ?
Fe1 B4 B9 B10 -68.40(16) . . . . ?
C1 B4 B9 B8 99.74(14) . . . . ?
B5 B4 B9 B8 138.89(14) . . . . ?
Fe1 B4 B9 B8 32.64(11) . . . . ?
C1 B6 B10 B11 -97.14(14) . . . . ?
C2 B6 B10 B11 -39.22(12) . . . . ?
B5 B6 B10 B11 -136.82(13) . . . . ?
C1 B6 B10 B5 39.67(13) . . . . ?
C2 B6 B10 B5 97.60(14) . . . . ?
B11 B6 B10 B5 136.82(13) . . . . ?
C1 B6 B10 B12 -60.18(17) . . . . ?
C2 B6 B10 B12 -2.25(18) . . . . ?
B5 B6 B10 B12 -99.85(14) . . . . ?
B11 B6 B10 B12 36.97(13) . . . . ?
C1 B6 B10 B9 2.97(18) . . . . ?
C2 B6 B10 B9 60.90(17) . . . . ?
B5 B6 B10 B9 -36.70(13) . . . . ?
B11 B6 B10 B9 100.12(15) . . . . ?
C1 B5 B10 B6 -40.13(12) . . . . ?
B9 B5 B10 B6 -138.53(15) . . . . ?
B4 B5 B10 B6 -100.26(15) . . . . ?
C1 B5 B10 B11 -1.63(16) . . . . ?
B6 B5 B10 B11 38.50(12) . . . . ?
B9 B5 B10 B11 -100.03(14) . . . . ?
B4 B5 B10 B11 -61.76(16) . . . . ?
C1 B5 B10 B12 61.12(15) . . . . ?
B6 B5 B10 B12 101.25(15) . . . . ?
B9 B5 B10 B12 -37.28(13) . . . . ?
B4 B5 B10 B12 0.98(18) . . . . ?
C1 B5 B10 B9 98.39(13) . . . . ?
B6 B5 B10 B9 138.53(15) . . . . ?
B4 B5 B10 B9 38.26(13) . . . . ?
B5 B9 B10 B6 36.98(14) . . . . ?
B12 B9 B10 B6 -100.99(16) . . . . ?
B8 B9 B10 B6 -63.68(18) . . . . ?
B4 B9 B10 B6 -1.08(19) . . . . ?
B5 B9 B10 B11 100.42(15) . . . . ?
B12 B9 B10 B11 -37.56(14) . . . . ?
B8 B9 B10 B11 -0.24(18) . . . . ?
B4 B9 B10 B11 62.35(17) . . . . ?
B12 B9 B10 B5 -137.97(15) . . . . ?
B8 B9 B10 B5 -100.66(16) . . . . ?
B4 B9 B10 B5 -38.06(14) . . . . ?
B5 B9 B10 B12 137.97(15) . . . . ?
B8 B9 B10 B12 37.31(14) . . . . ?
B4 B9 B10 B12 99.91(15) . . . . ?
C1 C2 B11 B6 38.65(12) . . . . ?
B7 C2 B11 B6 142.60(14) . . . . ?
Fe1 C2 B11 B6 114.82(15) . . . . ?
C1 C2 B11 B12 -63.82(16) . . . . ?
B7 C2 B11 B12 40.13(13) . . . . ?
B6 C2 B11 B12 -102.48(15) . . . . ?
Fe1 C2 B11 B12 12.3(2) . . . . ?
C1 C2 B11 B10 -1.01(16) . . . . ?
B7 C2 B11 B10 102.94(14) . . . . ?
B6 C2 B11 B10 -39.66(12) . . . . ?
Fe1 C2 B11 B10 75.16(16) . . . . ?
C1 C2 B11 B7 -103.95(14) . . . . ?
B6 C2 B11 B7 -142.60(14) . . . . ?
Fe1 C2 B11 B7 -27.78(14) . . . . ?
C1 B6 B11 C2 -33.99(11) . . . . ?
B10 B6 B11 C2 -134.16(13) . . . . ?
B5 B6 B11 C2 -95.06(14) . . . . ?
C1 B6 B11 B12 62.85(16) . . . . ?
C2 B6 B11 B12 96.84(14) . . . . ?
B10 B6 B11 B12 -37.32(13) . . . . ?
B5 B6 B11 B12 1.78(18) . . . . ?
C1 B6 B11 B10 100.17(14) . . . . ?
C2 B6 B11 B10 134.16(13) . . . . ?
B5 B6 B11 B10 39.10(13) . . . . ?
C1 B6 B11 B7 -1.08(17) . . . . ?
C2 B6 B11 B7 32.91(12) . . . . ?
B10 B6 B11 B7 -101.26(15) . . . . ?
B5 B6 B11 B7 -62.15(17) . . . . ?
B6 B10 B11 C2 40.00(12) . . . . ?
B5 B10 B11 C2 1.62(16) . . . . ?
B12 B10 B11 C2 -98.47(13) . . . . ?
B9 B10 B11 C2 -60.83(16) . . . . ?
B5 B10 B11 B6 -38.39(12) . . . . ?
B12 B10 B11 B6 -138.47(14) . . . . ?
B9 B10 B11 B6 -100.83(15) . . . . ?
B6 B10 B11 B12 138.47(14) . . . . ?
B5 B10 B11 B12 100.09(14) . . . . ?
B9 B10 B11 B12 37.64(13) . . . . ?
B6 B10 B11 B7 100.82(15) . . . . ?
B5 B10 B11 B7 62.43(16) . . . . ?
B12 B10 B11 B7 -37.65(13) . . . . ?
B9 B10 B11 B7 -0.01(18) . . . . ?
B8 B7 B11 C2 96.74(14) . . . . ?
B12 B7 B11 C2 134.17(15) . . . . ?
Fe1 B7 B11 C2 24.01(12) . . . . ?
C2 B7 B11 B6 -33.65(13) . . . . ?
B8 B7 B11 B6 63.09(17) . . . . ?
B12 B7 B11 B6 100.52(15) . . . . ?
Fe1 B7 B11 B6 -9.64(19) . . . . ?
C2 B7 B11 B12 -134.17(15) . . . . ?
B8 B7 B11 B12 -37.43(14) . . . . ?
Fe1 B7 B11 B12 -110.16(15) . . . . ?
C2 B7 B11 B10 -96.47(15) . . . . ?
B8 B7 B11 B10 0.27(18) . . . . ?
B12 B7 B11 B10 37.70(14) . . . . ?
Fe1 B7 B11 B10 -72.47(16) . . . . ?
C2 B11 B12 B9 61.35(17) . . . . ?
B6 B11 B12 B9 -1.23(18) . . . . ?
B10 B11 B12 B9 -37.99(13) . . . . ?
B7 B11 B12 B9 100.31(15) . . . . ?
C2 B11 B12 B10 99.33(15) . . . . ?
B6 B11 B12 B10 36.75(13) . . . . ?
B7 B11 B12 B10 138.29(15) . . . . ?
C2 B11 B12 B7 -38.96(13) . . . . ?
B6 B11 B12 B7 -101.54(15) . . . . ?
B10 B11 B12 B7 -138.29(15) . . . . ?
C2 B11 B12 B8 -2.21(18) . . . . ?
B6 B11 B12 B8 -64.79(17) . . . . ?
B10 B11 B12 B8 -101.54(15) . . . . ?
B7 B11 B12 B8 36.75(13) . . . . ?
B5 B9 B12 B11 0.23(18) . . . . ?
B10 B9 B12 B11 37.83(13) . . . . ?
B8 B9 B12 B11 -100.81(15) . . . . ?
B4 B9 B12 B11 -63.71(16) . . . . ?
B5 B9 B12 B10 -37.60(13) . . . . ?
B8 B9 B12 B10 -138.64(14) . . . . ?
B4 B9 B12 B10 -101.53(14) . . . . ?
B5 B9 B12 B7 64.27(16) . . . . ?
B10 B9 B12 B7 101.87(14) . . . . ?
B8 B9 B12 B7 -36.77(12) . . . . ?
B4 B9 B12 B7 0.34(16) . . . . ?
B5 B9 B12 B8 101.04(15) . . . . ?
B10 B9 B12 B8 138.64(14) . . . . ?
B4 B9 B12 B8 37.11(12) . . . . ?
B6 B10 B12 B11 -37.23(13) . . . . ?
B5 B10 B12 B11 -100.48(15) . . . . ?
B9 B10 B12 B11 -137.54(15) . . . . ?
B6 B10 B12 B9 100.31(15) . . . . ?
B11 B10 B12 B9 137.54(15) . . . . ?
B5 B10 B12 B9 37.07(13) . . . . ?
B6 B10 B12 B7 0.52(18) . . . . ?
B11 B10 B12 B7 37.75(13) . . . . ?
B5 B10 B12 B7 -62.72(17) . . . . ?
B9 B10 B12 B7 -99.79(15) . . . . ?
B6 B10 B12 B8 63.09(17) . . . . ?
B11 B10 B12 B8 100.33(15) . . . . ?
B5 B10 B12 B8 -0.15(18) . . . . ?
B9 B10 B12 B8 -37.22(13) . . . . ?
C2 B7 B12 B11 38.84(12) . . . . ?
B8 B7 B12 B11 138.36(15) . . . . ?
Fe1 B7 B12 B11 105.59(14) . . . . ?
C2 B7 B12 B9 -62.21(15) . . . . ?
B8 B7 B12 B9 37.30(12) . . . . ?
B11 B7 B12 B9 -101.06(15) . . . . ?
Fe1 B7 B12 B9 4.53(17) . . . . ?
C2 B7 B12 B10 1.46(17) . . . . ?
B8 B7 B12 B10 100.97(15) . . . . ?
B11 B7 B12 B10 -37.39(13) . . . . ?
Fe1 B7 B12 B10 68.20(15) . . . . ?
C2 B7 B12 B8 -99.52(14) . . . . ?
B11 B7 B12 B8 -138.36(15) . . . . ?
Fe1 B7 B12 B8 -32.77(12) . . . . ?
N1 B8 B12 B11 -150.20(15) . . . . ?
B7 B8 B12 B11 -37.52(13) . . . . ?
B4 B8 B12 B11 62.66(17) . . . . ?
B9 B8 B12 B11 100.66(15) . . . . ?
Fe1 B8 B12 B11 -6.69(18) . . . . ?
N1 B8 B12 B9 109.14(16) . . . . ?
B7 B8 B12 B9 -138.18(14) . . . . ?
B4 B8 B12 B9 -38.00(13) . . . . ?
Fe1 B8 B12 B9 -107.35(13) . . . . ?
N1 B8 B12 B10 146.39(15) . . . . ?
B7 B8 B12 B10 -100.93(15) . . . . ?
B4 B8 B12 B10 -0.75(18) . . . . ?
B9 B8 B12 B10 37.25(13) . . . . ?
Fe1 B8 B12 B10 -70.11(16) . . . . ?
N1 B8 B12 B7 -112.68(16) . . . . ?
B4 B8 B12 B7 100.18(14) . . . . ?
B9 B8 B12 B7 138.18(14) . . . . ?
Fe1 B8 B12 B7 30.83(12) . . . . ?
B8 N1 C3 N2 -0.4(3) . . . . ?
B8 N1 C3 C4 -176.91(16) . . . . ?
C6 N2 C3 N1 173.97(16) . . . . ?
C6 N2 C3 C4 -9.6(3) . . . . ?
N1 C3 C4 C5 100.95(19) . . . . ?
N2 C3 C4 C5 -75.6(2) . . . . ?
C3 N2 C6 C7 136.88(18) . . . . ?
N2 C6 C7 C8 -71.25(18) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_siv36
_database_code_depnum_ccdc_archive 'CCDC 2278479'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H48 B18 Fe N4 O2, 2(C3 H6 O)'
_chemical_formula_sum            'C22 H60 B18 Fe N4 O4'
_chemical_formula_weight         695.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.237(3)
_cell_length_b                   14.462(5)
_cell_length_c                   13.944(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.624(10)
_cell_angle_gamma                90
_cell_volume                     1853.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7076
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.01

_exptl_crystal_description       prizm
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26327
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         27.234
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4106
_reflns_number_gt                3363
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0431P)²+0.0884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4106
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.0000 0.0000 0.5000 0.00997(9) Uani 1 2 d S . P . .
O1 O 0.46662(12) 0.13846(7) 0.95979(8) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.13499(13) 0.20136(8) 0.53797(8) 0.0124(2) Uani 1 1 d . . . . .
N2 N 0.31460(13) 0.15970(8) 0.65505(9) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.14036(15) -0.06781(9) 0.42097(10) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.00513(15) -0.01979(9) 0.35626(10) 0.0136(3) Uani 1 1 d . . . . .
B4 B 0.22770(17) 0.00854(10) 0.49810(12) 0.0123(3) Uani 1 1 d . . . . .
B5 B 0.30453(18) -0.02704(11) 0.39030(12) 0.0149(3) Uani 1 1 d . . . . .
B6 B 0.15993(18) -0.04793(11) 0.30069(12) 0.0164(3) Uani 1 1 d . . . . .
B7 B -0.01050(17) 0.09391(11) 0.38407(11) 0.0127(3) Uani 1 1 d . . . . .
B8 B 0.13716(16) 0.11628(11) 0.47281(11) 0.0123(3) Uani 1 1 d . . . . .
B9 B 0.30377(17) 0.09131(11) 0.42009(12) 0.0138(3) Uani 1 1 d . . . . .
B10 B 0.25852(18) 0.05597(11) 0.29829(12) 0.0154(3) Uani 1 1 d . . . . .
B11 B 0.06556(18) 0.05716(11) 0.27611(12) 0.0153(3) Uani 1 1 d . . . . .
B12 B 0.15518(17) 0.14409(11) 0.34910(11) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.21318(14) 0.21945(9) 0.61999(10) 0.0133(3) Uani 1 1 d . . . . .
C4 C 0.18308(16) 0.30508(9) 0.67566(10) 0.0166(3) Uani 1 1 d . . . . .
H4A H 0.1340 0.3514 0.6314 0.020 Uiso 1 1 calc R U . . .
H4B H 0.2762 0.3320 0.7039 0.020 Uiso 1 1 calc R U . . .
C5 C 0.08676(18) 0.28358(11) 0.75630(11) 0.0257(4) Uani 1 1 d . . . . .
H5A H 0.0725 0.3400 0.7932 0.039 Uiso 1 1 calc R U . . .
H5B H 0.1339 0.2365 0.7992 0.039 Uiso 1 1 calc R U . . .
H5C H -0.0077 0.2605 0.7281 0.039 Uiso 1 1 calc R U . . .
C6 C 0.40930(15) 0.16590(10) 0.74557(10) 0.0167(3) Uani 1 1 d . . . . .
H6A H 0.3720 0.2140 0.7873 0.020 Uiso 1 1 calc R U . . .
H6B H 0.5087 0.1838 0.7319 0.020 Uiso 1 1 calc R U . . .
C7 C 0.41432(15) 0.07340(9) 0.79736(10) 0.0167(3) Uani 1 1 d . . . . .
H7A H 0.4474 0.0250 0.7543 0.020 Uiso 1 1 calc R U . . .
H7B H 0.3152 0.0568 0.8128 0.020 Uiso 1 1 calc R U . . .
C8 C 0.51655(16) 0.07616(10) 0.89010(10) 0.0201(3) Uani 1 1 d . . . . .
H8A H 0.5250 0.0133 0.9181 0.024 Uiso 1 1 calc R U . . .
H8B H 0.6145 0.0956 0.8749 0.024 Uiso 1 1 calc R U . . .
O1S O 0.17565(13) 0.08893(8) 0.96018(9) 0.0365(3) Uani 1 1 d . . . . .
C1S C -0.07193(17) 0.12499(12) 0.97321(12) 0.0290(4) Uani 1 1 d . . . . .
H1SA H -0.0899 0.0771 0.9238 0.043 Uiso 1 1 calc R U . . .
H1SB H -0.1161 0.1833 0.9493 0.043 Uiso 1 1 calc R U . . .
H1SC H -0.1149 0.1061 1.0317 0.043 Uiso 1 1 calc R U . . .
C2S C 0.08857(17) 0.13809(10) 0.99586(11) 0.0223(3) Uani 1 1 d . . . . .
C3S C 0.13793(19) 0.21395(11) 1.06421(13) 0.0314(4) Uani 1 1 d . . . . .
H3SA H 0.2434 0.2096 1.0804 0.047 Uiso 1 1 calc R U . . .
H3SB H 0.0888 0.2081 1.1231 0.047 Uiso 1 1 calc R U . . .
H3SC H 0.1140 0.2739 1.0340 0.047 Uiso 1 1 calc R U . . .
H1 H 0.1354(16) -0.1314(11) 0.4341(11) 0.017(4) Uiso 1 1 d . . . . .
H2 H -0.0722(17) -0.0595(11) 0.3323(11) 0.020(4) Uiso 1 1 d . . . . .
H4 H 0.2928(17) -0.0161(10) 0.5620(11) 0.019(4) Uiso 1 1 d . . . . .
H5 H 0.3979(16) -0.0730(10) 0.3955(11) 0.018(4) Uiso 1 1 d . . . . .
H6 H 0.1544(15) -0.1084(10) 0.2520(10) 0.014(4) Uiso 1 1 d . . . . .
H7 H -0.1152(16) 0.1323(10) 0.3714(10) 0.017(4) Uiso 1 1 d . . . . .
H9 H 0.4060(17) 0.1297(10) 0.4442(11) 0.024(4) Uiso 1 1 d . . . . .
H10 H 0.3296(17) 0.0699(11) 0.2380(11) 0.025(4) Uiso 1 1 d . . . . .
H11 H -0.0013(16) 0.0671(10) 0.2066(11) 0.020(4) Uiso 1 1 d . . . . .
H12 H 0.1567(16) 0.2181(10) 0.3240(10) 0.017(4) Uiso 1 1 d . . . . .
H2N H 0.3300(17) 0.1113(11) 0.6204(12) 0.024(4) Uiso 1 1 d . . . . .
H1N H 0.0828(18) 0.2440(12) 0.5157(11) 0.023(5) Uiso 1 1 d . . . . .
H1O H 0.380(2) 0.1274(15) 0.9702(15) 0.061(7) Uiso 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 C2 2.0297(16) 3_556 ?
Fe1 C2 2.0297(16) . ?
Fe1 C1 2.0339(14) . ?
Fe1 C1 2.0339(14) 3_556 ?
Fe1 B7 2.1062(16) 3_556 ?
Fe1 B7 2.1062(16) . ?
Fe1 B4 2.1096(17) 3_556 ?
Fe1 B4 2.1096(17) . ?
Fe1 B8 2.1612(16) . ?
Fe1 B8 2.1612(16) 3_556 ?
O1 C8 1.4340(18) . ?
O1 H1O 0.84(2) . ?
N1 C3 1.3177(17) . ?
N1 B8 1.5308(19) . ?
N1 H1N 0.824(17) . ?
N2 C3 1.3317(17) . ?
N2 C6 1.4662(17) . ?
N2 H2N 0.870(16) . ?
C1 C2 1.6234(19) . ?
C1 B4 1.690(2) . ?
C1 B5 1.720(2) . ?
C1 B6 1.728(2) . ?
C1 H1 0.940(15) . ?
C2 B7 1.699(2) . ?
C2 B11 1.709(2) . ?
C2 B6 1.740(2) . ?
C2 H2 0.952(16) . ?
B4 B8 1.787(2) . ?
B4 B5 1.799(2) . ?
B4 B9 1.805(2) . ?
B4 H4 1.084(15) . ?
B5 B9 1.761(2) . ?
B5 B6 1.763(2) . ?
B5 B10 1.778(2) . ?
B5 H5 1.085(15) . ?
B6 B10 1.759(2) . ?
B6 B11 1.769(2) . ?
B6 H6 1.105(14) . ?
B7 B8 1.779(2) . ?
B7 B11 1.803(2) . ?
B7 B12 1.803(2) . ?
B7 H7 1.114(15) . ?
B8 B12 1.795(2) . ?
B8 B9 1.806(2) . ?
B9 B12 1.783(2) . ?
B9 B10 1.784(2) . ?
B9 H9 1.118(15) . ?
B10 B11 1.779(2) . ?
B10 B12 1.780(2) . ?
B10 H10 1.135(16) . ?
B11 B12 1.771(2) . ?
B11 H11 1.107(15) . ?
B12 H12 1.127(14) . ?
C3 C4 1.5018(18) . ?
C4 C5 1.533(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.5188(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5252(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O1S C2S 1.2159(18) . ?
C1S C2S 1.497(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.495(2) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C2 180.0 3_556 . ?
C2 Fe1 C1 132.91(5) 3_556 . ?
C2 Fe1 C1 47.09(5) . . ?
C2 Fe1 C1 47.09(5) 3_556 3_556 ?
C2 Fe1 C1 132.91(5) . 3_556 ?
C1 Fe1 C1 180.0 . 3_556 ?
C2 Fe1 B7 48.46(6) 3_556 3_556 ?
C2 Fe1 B7 131.54(6) . 3_556 ?
C1 Fe1 B7 96.96(6) . 3_556 ?
C1 Fe1 B7 83.04(6) 3_556 3_556 ?
C2 Fe1 B7 131.54(6) 3_556 . ?
C2 Fe1 B7 48.46(6) . . ?
C1 Fe1 B7 83.04(6) . . ?
C1 Fe1 B7 96.96(6) 3_556 . ?
B7 Fe1 B7 180.00(5) 3_556 . ?
C2 Fe1 B4 82.88(6) 3_556 3_556 ?
C2 Fe1 B4 97.12(6) . 3_556 ?
C1 Fe1 B4 131.90(6) . 3_556 ?
C1 Fe1 B4 48.10(6) 3_556 3_556 ?
B7 Fe1 B4 85.62(6) 3_556 3_556 ?
B7 Fe1 B4 94.38(6) . 3_556 ?
C2 Fe1 B4 97.12(6) 3_556 . ?
C2 Fe1 B4 82.88(6) . . ?
C1 Fe1 B4 48.10(6) . . ?
C1 Fe1 B4 131.90(6) 3_556 . ?
B7 Fe1 B4 94.38(6) 3_556 . ?
B7 Fe1 B4 85.62(6) . . ?
B4 Fe1 B4 180.0 3_556 . ?
C2 Fe1 B8 97.72(6) 3_556 . ?
C2 Fe1 B8 82.28(6) . . ?
C1 Fe1 B8 82.20(6) . . ?
C1 Fe1 B8 97.80(6) 3_556 . ?
B7 Fe1 B8 130.74(6) 3_556 . ?
B7 Fe1 B8 49.26(6) . . ?
B4 Fe1 B8 130.55(6) 3_556 . ?
B4 Fe1 B8 49.45(6) . . ?
C2 Fe1 B8 82.28(6) 3_556 3_556 ?
C2 Fe1 B8 97.72(6) . 3_556 ?
C1 Fe1 B8 97.80(6) . 3_556 ?
C1 Fe1 B8 82.20(6) 3_556 3_556 ?
B7 Fe1 B8 49.26(6) 3_556 3_556 ?
B7 Fe1 B8 130.74(6) . 3_556 ?
B4 Fe1 B8 49.45(6) 3_556 3_556 ?
B4 Fe1 B8 130.55(6) . 3_556 ?
B8 Fe1 B8 180.0 . 3_556 ?
C8 O1 H1O 111.8(15) . . ?
C3 N1 B8 129.55(12) . . ?
C3 N1 H1N 115.4(11) . . ?
B8 N1 H1N 114.8(11) . . ?
C3 N2 C6 127.96(12) . . ?
C3 N2 H2N 117.7(11) . . ?
C6 N2 H2N 114.3(11) . . ?
C2 C1 B4 111.56(11) . . ?
C2 C1 B5 111.37(11) . . ?
B4 C1 B5 63.68(9) . . ?
C2 C1 B6 62.46(9) . . ?
B4 C1 B6 114.84(11) . . ?
B5 C1 B6 61.52(9) . . ?
C2 C1 Fe1 66.32(7) . . ?
B4 C1 Fe1 68.29(7) . . ?
B5 C1 Fe1 126.44(9) . . ?
B6 C1 Fe1 125.34(9) . . ?
C2 C1 H1 118.5(9) . . ?
B4 C1 H1 123.0(9) . . ?
B5 C1 H1 116.4(9) . . ?
B6 C1 H1 111.3(9) . . ?
Fe1 C1 H1 108.7(9) . . ?
C1 C2 B7 111.42(11) . . ?
C1 C2 B11 111.04(11) . . ?
B7 C2 B11 63.87(9) . . ?
C1 C2 B6 61.73(9) . . ?
B7 C2 B6 114.83(11) . . ?
B11 C2 B6 61.69(9) . . ?
C1 C2 Fe1 66.59(7) . . ?
B7 C2 Fe1 68.13(7) . . ?
B11 C2 Fe1 126.48(9) . . ?
B6 C2 Fe1 124.92(9) . . ?
C1 C2 H2 116.6(9) . . ?
B7 C2 H2 125.9(9) . . ?
B11 C2 H2 116.5(9) . . ?
B6 C2 H2 108.9(9) . . ?
Fe1 C2 H2 110.0(9) . . ?
C1 B4 B8 105.01(11) . . ?
C1 B4 B5 58.95(9) . . ?
B8 B4 B5 107.45(11) . . ?
C1 B4 B9 103.85(11) . . ?
B8 B4 B9 60.35(9) . . ?
B5 B4 B9 58.51(9) . . ?
C1 B4 Fe1 63.60(7) . . ?
B8 B4 Fe1 66.77(7) . . ?
B5 B4 Fe1 117.98(10) . . ?
B9 B4 Fe1 119.59(9) . . ?
C1 B4 H4 120.0(8) . . ?
B8 B4 H4 131.2(8) . . ?
B5 B4 H4 111.1(8) . . ?
B9 B4 H4 119.7(8) . . ?
Fe1 B4 H4 116.3(8) . . ?
C1 B5 B9 104.51(11) . . ?
C1 B5 B6 59.49(9) . . ?
B9 B5 B6 108.26(11) . . ?
C1 B5 B10 104.87(11) . . ?
B9 B5 B10 60.52(9) . . ?
B6 B5 B10 59.56(9) . . ?
C1 B5 B4 57.36(8) . . ?
B9 B5 B4 60.93(9) . . ?
B6 B5 B4 107.92(11) . . ?
B10 B5 B4 108.89(11) . . ?
C1 B5 H5 119.2(8) . . ?
B9 B5 H5 126.9(8) . . ?
B6 B5 H5 118.9(8) . . ?
B10 B5 H5 126.4(8) . . ?
B4 B5 H5 119.7(8) . . ?
C1 B6 C2 55.81(8) . . ?
C1 B6 B10 105.31(11) . . ?
C2 B6 B10 104.97(11) . . ?
C1 B6 B5 58.99(9) . . ?
C2 B6 B5 104.05(11) . . ?
B10 B6 B5 60.63(9) . . ?
C1 B6 B11 103.56(11) . . ?
C2 B6 B11 58.29(9) . . ?
B10 B6 B11 60.57(9) . . ?
B5 B6 B11 108.35(12) . . ?
C1 B6 H6 117.5(7) . . ?
C2 B6 H6 117.9(7) . . ?
B10 B6 H6 131.1(7) . . ?
B5 B6 H6 123.9(7) . . ?
B11 B6 H6 124.6(7) . . ?
C2 B7 B8 104.96(10) . . ?
C2 B7 B11 58.35(9) . . ?
B8 B7 B11 107.42(11) . . ?
C2 B7 B12 103.55(11) . . ?
B8 B7 B12 60.12(9) . . ?
B11 B7 B12 58.83(9) . . ?
C2 B7 Fe1 63.42(7) . . ?
B8 B7 Fe1 66.98(7) . . ?
B11 B7 Fe1 117.28(10) . . ?
B12 B7 Fe1 119.37(9) . . ?
C2 B7 H7 122.5(8) . . ?
B8 B7 H7 127.9(8) . . ?
B11 B7 H7 114.7(8) . . ?
B12 B7 H7 120.2(8) . . ?
Fe1 B7 H7 114.7(8) . . ?
N1 B8 B7 120.34(11) . . ?
N1 B8 B4 128.08(12) . . ?
B7 B8 B4 106.91(11) . . ?
N1 B8 B12 113.46(11) . . ?
B7 B8 B12 60.61(9) . . ?
B4 B8 B12 107.42(11) . . ?
N1 B8 B9 117.62(11) . . ?
B7 B8 B9 107.84(11) . . ?
B4 B8 B9 60.33(9) . . ?
B12 B8 B9 59.37(9) . . ?
N1 B8 Fe1 118.64(10) . . ?
B7 B8 Fe1 63.76(7) . . ?
B4 B8 Fe1 63.77(7) . . ?
B12 B8 Fe1 117.01(9) . . ?
B9 B8 Fe1 116.97(9) . . ?
B5 B9 B12 107.80(11) . . ?
B5 B9 B10 60.20(9) . . ?
B12 B9 B10 59.89(9) . . ?
B5 B9 B4 60.56(9) . . ?
B12 B9 B4 107.12(11) . . ?
B10 B9 B4 108.36(11) . . ?
B5 B9 B8 108.27(11) . . ?
B12 B9 B8 60.01(9) . . ?
B10 B9 B8 108.39(11) . . ?
B4 B9 B8 59.32(9) . . ?
B5 B9 H9 122.1(8) . . ?
B12 B9 H9 122.4(8) . . ?
B10 B9 H9 122.7(8) . . ?
B4 B9 H9 121.0(8) . . ?
B8 B9 H9 120.4(8) . . ?
B6 B10 B5 59.81(9) . . ?
B6 B10 B11 59.99(9) . . ?
B5 B10 B11 107.25(11) . . ?
B6 B10 B12 107.76(12) . . ?
B5 B10 B12 107.20(12) . . ?
B11 B10 B12 59.68(9) . . ?
B6 B10 B9 107.47(12) . . ?
B5 B10 B9 59.29(9) . . ?
B11 B10 B9 107.46(11) . . ?
B12 B10 B9 60.05(9) . . ?
B6 B10 H10 120.3(8) . . ?
B5 B10 H10 122.7(8) . . ?
B11 B10 H10 120.8(8) . . ?
B12 B10 H10 122.7(8) . . ?
B9 B10 H10 123.8(8) . . ?
C2 B11 B6 60.01(9) . . ?
C2 B11 B12 104.51(11) . . ?
B6 B11 B12 107.75(11) . . ?
C2 B11 B10 105.42(11) . . ?
B6 B11 B10 59.44(9) . . ?
B12 B11 B10 60.20(9) . . ?
C2 B11 B7 57.79(9) . . ?
B6 B11 B7 108.46(11) . . ?
B12 B11 B7 60.61(9) . . ?
B10 B11 B7 108.88(11) . . ?
C2 B11 H11 117.9(8) . . ?
B6 B11 H11 120.2(8) . . ?
B12 B11 H11 126.9(8) . . ?
B10 B11 H11 128.1(8) . . ?
B7 B11 H11 117.6(8) . . ?
B11 B12 B10 60.12(9) . . ?
B11 B12 B9 107.83(11) . . ?
B10 B12 B9 60.07(9) . . ?
B11 B12 B8 108.13(11) . . ?
B10 B12 B8 109.02(11) . . ?
B9 B12 B8 60.62(9) . . ?
B11 B12 B7 60.56(9) . . ?
B10 B12 B7 108.78(11) . . ?
B9 B12 B7 107.77(11) . . ?
B8 B12 B7 59.27(9) . . ?
B11 B12 H12 121.0(7) . . ?
B10 B12 H12 122.2(7) . . ?
B9 B12 H12 123.1(7) . . ?
B8 B12 H12 121.1(7) . . ?
B7 B12 H12 120.2(7) . . ?
N1 C3 N2 119.72(12) . . ?
N1 C3 C4 119.92(12) . . ?
N2 C3 C4 120.30(12) . . ?
C3 C4 C5 111.23(12) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 110.08(11) . . ?
N2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 111.57(11) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O1 C8 C7 112.18(12) . . ?
O1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
O1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 121.16(15) . . ?
O1S C2S C1S 121.38(14) . . ?
C3S C2S C1S 117.46(14) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B4 C1 C2 B7 0.12(15) . . . . ?
B5 C1 C2 B7 -68.95(14) . . . . ?
B6 C1 C2 B7 -107.53(12) . . . . ?
Fe1 C1 C2 B7 52.70(9) . . . . ?
B4 C1 C2 B11 69.26(14) . . . . ?
B5 C1 C2 B11 0.20(15) . . . . ?
B6 C1 C2 B11 -38.39(11) . . . . ?
Fe1 C1 C2 B11 121.85(10) . . . . ?
B4 C1 C2 B6 107.65(12) . . . . ?
B5 C1 C2 B6 38.58(11) . . . . ?
Fe1 C1 C2 B6 160.24(9) . . . . ?
B4 C1 C2 Fe1 -52.58(9) . . . . ?
B5 C1 C2 Fe1 -121.65(10) . . . . ?
B6 C1 C2 Fe1 -160.24(9) . . . . ?
C2 C1 B4 B8 -2.40(14) . . . . ?
B5 C1 B4 B8 101.59(12) . . . . ?
B6 C1 B4 B8 66.19(14) . . . . ?
Fe1 C1 B4 B8 -53.92(9) . . . . ?
C2 C1 B4 B5 -103.99(12) . . . . ?
B6 C1 B4 B5 -35.40(11) . . . . ?
Fe1 C1 B4 B5 -155.51(9) . . . . ?
C2 C1 B4 B9 -64.92(13) . . . . ?
B5 C1 B4 B9 39.07(10) . . . . ?
B6 C1 B4 B9 3.67(14) . . . . ?
Fe1 C1 B4 B9 -116.44(9) . . . . ?
C2 C1 B4 Fe1 51.52(9) . . . . ?
B5 C1 B4 Fe1 155.51(9) . . . . ?
B6 C1 B4 Fe1 120.11(11) . . . . ?
C2 C1 B5 B9 63.91(14) . . . . ?
B4 C1 B5 B9 -40.38(10) . . . . ?
B6 C1 B5 B9 102.89(12) . . . . ?
Fe1 C1 B5 B9 -11.78(16) . . . . ?
C2 C1 B5 B6 -38.99(11) . . . . ?
B4 C1 B5 B6 -143.27(11) . . . . ?
Fe1 C1 B5 B6 -114.67(12) . . . . ?
C2 C1 B5 B10 1.12(14) . . . . ?
B4 C1 B5 B10 -103.17(12) . . . . ?
B6 C1 B5 B10 40.10(10) . . . . ?
Fe1 C1 B5 B10 -74.57(14) . . . . ?
C2 C1 B5 B4 104.28(12) . . . . ?
B6 C1 B5 B4 143.27(11) . . . . ?
Fe1 C1 B5 B4 28.60(11) . . . . ?
B8 B4 B5 C1 -97.34(11) . . . . ?
B9 B4 B5 C1 -134.15(11) . . . . ?
Fe1 B4 B5 C1 -24.86(9) . . . . ?
C1 B4 B5 B9 134.15(11) . . . . ?
B8 B4 B5 B9 36.81(10) . . . . ?
Fe1 B4 B5 B9 109.28(11) . . . . ?
C1 B4 B5 B6 32.79(10) . . . . ?
B8 B4 B5 B6 -64.55(13) . . . . ?
B9 B4 B5 B6 -101.36(12) . . . . ?
Fe1 B4 B5 B6 7.92(15) . . . . ?
C1 B4 B5 B10 95.91(12) . . . . ?
B8 B4 B5 B10 -1.43(14) . . . . ?
B9 B4 B5 B10 -38.24(11) . . . . ?
Fe1 B4 B5 B10 71.05(13) . . . . ?
B4 C1 B6 C2 -102.44(12) . . . . ?
B5 C1 B6 C2 -138.64(11) . . . . ?
Fe1 C1 B6 C2 -22.31(10) . . . . ?
C2 C1 B6 B10 97.92(12) . . . . ?
B4 C1 B6 B10 -4.52(15) . . . . ?
B5 C1 B6 B10 -40.72(11) . . . . ?
Fe1 C1 B6 B10 75.61(14) . . . . ?
C2 C1 B6 B5 138.64(11) . . . . ?
B4 C1 B6 B5 36.21(11) . . . . ?
Fe1 C1 B6 B5 116.33(12) . . . . ?
C2 C1 B6 B11 35.18(10) . . . . ?
B4 C1 B6 B11 -67.26(14) . . . . ?
B5 C1 B6 B11 -103.46(12) . . . . ?
Fe1 C1 B6 B11 12.87(15) . . . . ?
B7 C2 B6 C1 102.01(12) . . . . ?
B11 C2 B6 C1 138.83(11) . . . . ?
Fe1 C2 B6 C1 22.24(10) . . . . ?
C1 C2 B6 B10 -98.56(12) . . . . ?
B7 C2 B6 B10 3.45(15) . . . . ?
B11 C2 B6 B10 40.27(10) . . . . ?
Fe1 C2 B6 B10 -76.32(13) . . . . ?
C1 C2 B6 B5 -35.72(10) . . . . ?
B7 C2 B6 B5 66.29(14) . . . . ?
B11 C2 B6 B5 103.11(12) . . . . ?
Fe1 C2 B6 B5 -13.48(15) . . . . ?
C1 C2 B6 B11 -138.83(11) . . . . ?
B7 C2 B6 B11 -36.82(11) . . . . ?
Fe1 C2 B6 B11 -116.59(12) . . . . ?
B9 B5 B6 C1 -96.42(12) . . . . ?
B10 B5 B6 C1 -133.77(12) . . . . ?
B4 B5 B6 C1 -31.96(10) . . . . ?
C1 B5 B6 C2 34.29(10) . . . . ?
B9 B5 B6 C2 -62.13(13) . . . . ?
B10 B5 B6 C2 -99.48(12) . . . . ?
B4 B5 B6 C2 2.34(14) . . . . ?
C1 B5 B6 B10 133.77(12) . . . . ?
B9 B5 B6 B10 37.35(11) . . . . ?
B4 B5 B6 B10 101.81(12) . . . . ?
C1 B5 B6 B11 95.10(12) . . . . ?
B9 B5 B6 B11 -1.32(15) . . . . ?
B10 B5 B6 B11 -38.67(11) . . . . ?
B4 B5 B6 B11 63.14(14) . . . . ?
C1 C2 B7 B8 2.22(15) . . . . ?
B11 C2 B7 B8 -101.50(12) . . . . ?
B6 C2 B7 B8 -65.50(14) . . . . ?
Fe1 C2 B7 B8 54.10(9) . . . . ?
C1 C2 B7 B11 103.72(12) . . . . ?
B6 C2 B7 B11 36.00(11) . . . . ?
Fe1 C2 B7 B11 155.60(9) . . . . ?
C1 C2 B7 B12 64.45(14) . . . . ?
B11 C2 B7 B12 -39.27(10) . . . . ?
B6 C2 B7 B12 -3.27(14) . . . . ?
Fe1 C2 B7 B12 116.33(9) . . . . ?
C1 C2 B7 Fe1 -51.88(9) . . . . ?
B11 C2 B7 Fe1 -155.60(9) . . . . ?
B6 C2 B7 Fe1 -119.60(11) . . . . ?
C3 N1 B8 B7 162.82(13) . . . . ?
C3 N1 B8 B4 10.4(2) . . . . ?
C3 N1 B8 B12 -128.64(14) . . . . ?
C3 N1 B8 B9 -62.20(19) . . . . ?
C3 N1 B8 Fe1 88.13(16) . . . . ?
C2 B7 B8 N1 -161.22(12) . . . . ?
B11 B7 B8 N1 137.82(12) . . . . ?
B12 B7 B8 N1 101.53(14) . . . . ?
Fe1 B7 B8 N1 -109.31(13) . . . . ?
C2 B7 B8 B4 -3.57(14) . . . . ?
B11 B7 B8 B4 -64.53(13) . . . . ?
B12 B7 B8 B4 -100.83(12) . . . . ?
Fe1 B7 B8 B4 48.34(9) . . . . ?
C2 B7 B8 B12 97.25(12) . . . . ?
B11 B7 B8 B12 36.30(10) . . . . ?
Fe1 B7 B8 B12 149.17(9) . . . . ?
C2 B7 B8 B9 59.96(13) . . . . ?
B11 B7 B8 B9 -1.00(14) . . . . ?
B12 B7 B8 B9 -37.30(10) . . . . ?
Fe1 B7 B8 B9 111.87(10) . . . . ?
C2 B7 B8 Fe1 -51.91(8) . . . . ?
B11 B7 B8 Fe1 -112.87(10) . . . . ?
B12 B7 B8 Fe1 -149.17(9) . . . . ?
C1 B4 B8 N1 159.00(13) . . . . ?
B5 B4 B8 N1 -139.39(14) . . . . ?
B9 B4 B8 N1 -103.38(16) . . . . ?
Fe1 B4 B8 N1 107.02(14) . . . . ?
C1 B4 B8 B7 3.65(14) . . . . ?
B5 B4 B8 B7 65.26(13) . . . . ?
B9 B4 B8 B7 101.27(12) . . . . ?
Fe1 B4 B8 B7 -48.33(9) . . . . ?
C1 B4 B8 B12 -60.11(13) . . . . ?
B5 B4 B8 B12 1.51(14) . . . . ?
B9 B4 B8 B12 37.51(10) . . . . ?
Fe1 B4 B8 B12 -112.09(9) . . . . ?
C1 B4 B8 B9 -97.62(12) . . . . ?
B5 B4 B8 B9 -36.00(10) . . . . ?
Fe1 B4 B8 B9 -149.60(9) . . . . ?
C1 B4 B8 Fe1 51.98(8) . . . . ?
B5 B4 B8 Fe1 113.59(10) . . . . ?
B9 B4 B8 Fe1 149.60(9) . . . . ?
C1 B5 B9 B12 -61.39(14) . . . . ?
B6 B5 B9 B12 0.78(15) . . . . ?
B10 B5 B9 B12 37.72(11) . . . . ?
B4 B5 B9 B12 -100.01(12) . . . . ?
C1 B5 B9 B10 -99.11(12) . . . . ?
B6 B5 B9 B10 -36.93(11) . . . . ?
B4 B5 B9 B10 -137.73(12) . . . . ?
C1 B5 B9 B4 38.62(10) . . . . ?
B6 B5 B9 B4 100.79(12) . . . . ?
B10 B5 B9 B4 137.73(12) . . . . ?
C1 B5 B9 B8 2.06(14) . . . . ?
B6 B5 B9 B8 64.24(14) . . . . ?
B10 B5 B9 B8 101.17(12) . . . . ?
B4 B5 B9 B8 -36.56(10) . . . . ?
C1 B4 B9 B5 -39.29(10) . . . . ?
B8 B4 B9 B5 -138.88(11) . . . . ?
Fe1 B4 B9 B5 -106.55(11) . . . . ?
C1 B4 B9 B12 61.87(13) . . . . ?
B8 B4 B9 B12 -37.73(10) . . . . ?
B5 B4 B9 B12 101.15(12) . . . . ?
Fe1 B4 B9 B12 -5.40(14) . . . . ?
C1 B4 B9 B10 -1.34(14) . . . . ?
B8 B4 B9 B10 -100.93(12) . . . . ?
B5 B4 B9 B10 37.95(11) . . . . ?
Fe1 B4 B9 B10 -68.60(13) . . . . ?
C1 B4 B9 B8 99.59(11) . . . . ?
B5 B4 B9 B8 138.88(11) . . . . ?
Fe1 B4 B9 B8 32.33(10) . . . . ?
N1 B8 B9 B5 157.30(12) . . . . ?
B7 B8 B9 B5 -62.59(13) . . . . ?
B4 B8 B9 B5 37.10(10) . . . . ?
B12 B8 B9 B5 -100.43(12) . . . . ?
Fe1 B8 B9 B5 6.48(14) . . . . ?
N1 B8 B9 B12 -102.26(13) . . . . ?
B7 B8 B9 B12 37.85(10) . . . . ?
B4 B8 B9 B12 137.53(11) . . . . ?
Fe1 B8 B9 B12 106.91(11) . . . . ?
N1 B8 B9 B10 -138.92(12) . . . . ?
B7 B8 B9 B10 1.19(14) . . . . ?
B4 B8 B9 B10 100.88(12) . . . . ?
B12 B8 B9 B10 -36.65(11) . . . . ?
Fe1 B8 B9 B10 70.26(13) . . . . ?
N1 B8 B9 B4 120.20(14) . . . . ?
B7 B8 B9 B4 -99.68(12) . . . . ?
B12 B8 B9 B4 -137.53(11) . . . . ?
Fe1 B8 B9 B4 -30.62(9) . . . . ?
C1 B6 B10 B5 39.92(10) . . . . ?
C2 B6 B10 B5 97.92(12) . . . . ?
B11 B6 B10 B5 137.08(12) . . . . ?
C1 B6 B10 B11 -97.16(12) . . . . ?
C2 B6 B10 B11 -39.15(10) . . . . ?
B5 B6 B10 B11 -137.08(12) . . . . ?
C1 B6 B10 B12 -60.04(13) . . . . ?
C2 B6 B10 B12 -2.03(14) . . . . ?
B5 B6 B10 B12 -99.95(12) . . . . ?
B11 B6 B10 B12 37.12(11) . . . . ?
C1 B6 B10 B9 3.30(14) . . . . ?
C2 B6 B10 B9 61.30(13) . . . . ?
B5 B6 B10 B9 -36.62(11) . . . . ?
B11 B6 B10 B9 100.46(12) . . . . ?
C1 B5 B10 B6 -40.07(10) . . . . ?
B9 B5 B10 B6 -138.56(12) . . . . ?
B4 B5 B10 B6 -100.14(12) . . . . ?
C1 B5 B10 B11 -1.94(14) . . . . ?
B9 B5 B10 B11 -100.43(12) . . . . ?
B6 B5 B10 B11 38.13(11) . . . . ?
B4 B5 B10 B11 -62.01(14) . . . . ?
C1 B5 B10 B12 60.85(13) . . . . ?
B9 B5 B10 B12 -37.64(10) . . . . ?
B6 B5 B10 B12 100.92(12) . . . . ?
B4 B5 B10 B12 0.78(15) . . . . ?
C1 B5 B10 B9 98.49(11) . . . . ?
B6 B5 B10 B9 138.56(12) . . . . ?
B4 B5 B10 B9 38.42(11) . . . . ?
B5 B9 B10 B6 36.85(11) . . . . ?
B12 B9 B10 B6 -100.82(12) . . . . ?
B4 B9 B10 B6 -1.26(15) . . . . ?
B8 B9 B10 B6 -64.12(14) . . . . ?
B12 B9 B10 B5 -137.67(11) . . . . ?
B4 B9 B10 B5 -38.11(11) . . . . ?
B8 B9 B10 B5 -100.97(12) . . . . ?
B5 B9 B10 B11 100.06(12) . . . . ?
B12 B9 B10 B11 -37.61(10) . . . . ?
B4 B9 B10 B11 61.95(14) . . . . ?
B8 B9 B10 B11 -0.91(15) . . . . ?
B5 B9 B10 B12 137.67(11) . . . . ?
B4 B9 B10 B12 99.56(12) . . . . ?
B8 B9 B10 B12 36.70(11) . . . . ?
C1 C2 B11 B6 38.41(11) . . . . ?
B7 C2 B11 B6 142.71(11) . . . . ?
Fe1 C2 B11 B6 114.23(12) . . . . ?
C1 C2 B11 B12 -63.96(13) . . . . ?
B7 C2 B11 B12 40.34(10) . . . . ?
B6 C2 B11 B12 -102.37(12) . . . . ?
Fe1 C2 B11 B12 11.86(15) . . . . ?
C1 C2 B11 B10 -1.42(14) . . . . ?
B7 C2 B11 B10 102.88(12) . . . . ?
B6 C2 B11 B10 -39.83(10) . . . . ?
Fe1 C2 B11 B10 74.40(14) . . . . ?
C1 C2 B11 B7 -104.30(12) . . . . ?
B6 C2 B11 B7 -142.71(11) . . . . ?
Fe1 C2 B11 B7 -28.48(11) . . . . ?
C1 B6 B11 C2 -34.07(10) . . . . ?
B10 B6 B11 C2 -134.19(12) . . . . ?
B5 B6 B11 C2 -95.49(12) . . . . ?
C1 B6 B11 B12 62.77(14) . . . . ?
C2 B6 B11 B12 96.84(12) . . . . ?
B10 B6 B11 B12 -37.35(11) . . . . ?
B5 B6 B11 B12 1.35(15) . . . . ?
C1 B6 B11 B10 100.12(12) . . . . ?
C2 B6 B11 B10 134.19(12) . . . . ?
B5 B6 B11 B10 38.70(11) . . . . ?
C1 B6 B11 B7 -1.36(14) . . . . ?
C2 B6 B11 B7 32.71(10) . . . . ?
B10 B6 B11 B7 -101.48(12) . . . . ?
B5 B6 B11 B7 -62.78(14) . . . . ?
B6 B10 B11 C2 40.11(10) . . . . ?
B5 B10 B11 C2 2.06(14) . . . . ?
B12 B10 B11 C2 -98.14(12) . . . . ?
B9 B10 B11 C2 -60.36(14) . . . . ?
B5 B10 B11 B6 -38.05(11) . . . . ?
B12 B10 B11 B6 -138.25(12) . . . . ?
B9 B10 B11 B6 -100.47(12) . . . . ?
B6 B10 B11 B12 138.25(12) . . . . ?
B5 B10 B11 B12 100.20(12) . . . . ?
B9 B10 B11 B12 37.78(10) . . . . ?
B6 B10 B11 B7 100.76(12) . . . . ?
B5 B10 B11 B7 62.71(14) . . . . ?
B12 B10 B11 B7 -37.49(10) . . . . ?
B9 B10 B11 B7 0.29(15) . . . . ?
B8 B7 B11 C2 97.15(11) . . . . ?
B12 B7 B11 C2 134.01(11) . . . . ?
Fe1 B7 B11 C2 24.56(9) . . . . ?
C2 B7 B11 B6 -33.59(10) . . . . ?
B8 B7 B11 B6 63.56(14) . . . . ?
B12 B7 B11 B6 100.42(12) . . . . ?
Fe1 B7 B11 B6 -9.03(15) . . . . ?
C2 B7 B11 B12 -134.01(11) . . . . ?
B8 B7 B11 B12 -36.86(10) . . . . ?
Fe1 B7 B11 B12 -109.45(11) . . . . ?
C2 B7 B11 B10 -96.70(12) . . . . ?
B8 B7 B11 B10 0.45(14) . . . . ?
B12 B7 B11 B10 37.31(10) . . . . ?
Fe1 B7 B11 B10 -72.14(13) . . . . ?
C2 B11 B12 B10 99.68(12) . . . . ?
B6 B11 B12 B10 37.02(11) . . . . ?
B7 B11 B12 B10 138.63(11) . . . . ?
C2 B11 B12 B9 61.80(14) . . . . ?
B6 B11 B12 B9 -0.86(15) . . . . ?
B10 B11 B12 B9 -37.88(11) . . . . ?
B7 B11 B12 B9 100.75(12) . . . . ?
C2 B11 B12 B8 -2.29(14) . . . . ?
B6 B11 B12 B8 -64.95(14) . . . . ?
B10 B11 B12 B8 -101.97(12) . . . . ?
B7 B11 B12 B8 36.66(10) . . . . ?
C2 B11 B12 B7 -38.94(10) . . . . ?
B6 B11 B12 B7 -101.61(12) . . . . ?
B10 B11 B12 B7 -138.63(11) . . . . ?
B6 B10 B12 B11 -37.26(11) . . . . ?
B5 B10 B12 B11 -100.29(12) . . . . ?
B9 B10 B12 B11 -137.59(12) . . . . ?
B6 B10 B12 B9 100.32(12) . . . . ?
B5 B10 B12 B9 37.30(10) . . . . ?
B11 B10 B12 B9 137.59(12) . . . . ?
B6 B10 B12 B8 63.20(14) . . . . ?
B5 B10 B12 B8 0.17(14) . . . . ?
B11 B10 B12 B8 100.46(12) . . . . ?
B9 B10 B12 B8 -37.13(10) . . . . ?
B6 B10 B12 B7 0.18(15) . . . . ?
B5 B10 B12 B7 -62.84(13) . . . . ?
B11 B10 B12 B7 37.44(10) . . . . ?
B9 B10 B12 B7 -100.14(12) . . . . ?
B5 B9 B12 B11 0.05(15) . . . . ?
B10 B9 B12 B11 37.91(11) . . . . ?
B4 B9 B12 B11 -63.77(14) . . . . ?
B8 B9 B12 B11 -101.19(12) . . . . ?
B5 B9 B12 B10 -37.85(11) . . . . ?
B4 B9 B12 B10 -101.67(12) . . . . ?
B8 B9 B12 B10 -139.09(12) . . . . ?
B5 B9 B12 B8 101.24(12) . . . . ?
B10 B9 B12 B8 139.09(12) . . . . ?
B4 B9 B12 B8 37.42(10) . . . . ?
B5 B9 B12 B7 64.01(14) . . . . ?
B10 B9 B12 B7 101.86(12) . . . . ?
B4 B9 B12 B7 0.19(14) . . . . ?
B8 B9 B12 B7 -37.23(10) . . . . ?
N1 B8 B12 B11 -150.02(11) . . . . ?
B7 B8 B12 B11 -37.22(10) . . . . ?
B4 B8 B12 B11 62.75(13) . . . . ?
B9 B8 B12 B11 100.69(12) . . . . ?
Fe1 B8 B12 B11 -6.16(14) . . . . ?
N1 B8 B12 B10 146.18(11) . . . . ?
B7 B8 B12 B10 -101.02(12) . . . . ?
B4 B8 B12 B10 -1.05(14) . . . . ?
B9 B8 B12 B10 36.89(10) . . . . ?
Fe1 B8 B12 B10 -69.95(13) . . . . ?
N1 B8 B12 B9 109.29(12) . . . . ?
B7 B8 B12 B9 -137.91(11) . . . . ?
B4 B8 B12 B9 -37.94(10) . . . . ?
Fe1 B8 B12 B9 -106.84(11) . . . . ?
N1 B8 B12 B7 -112.80(12) . . . . ?
B4 B8 B12 B7 99.97(11) . . . . ?
B9 B8 B12 B7 137.91(11) . . . . ?
Fe1 B8 B12 B7 31.07(9) . . . . ?
C2 B7 B12 B11 39.03(10) . . . . ?
B8 B7 B12 B11 138.69(11) . . . . ?
Fe1 B7 B12 B11 105.92(11) . . . . ?
C2 B7 B12 B10 1.78(14) . . . . ?
B8 B7 B12 B10 101.44(12) . . . . ?
B11 B7 B12 B10 -37.25(10) . . . . ?
Fe1 B7 B12 B10 68.67(13) . . . . ?
C2 B7 B12 B9 -61.83(13) . . . . ?
B8 B7 B12 B9 37.83(10) . . . . ?
B11 B7 B12 B9 -100.86(12) . . . . ?
Fe1 B7 B12 B9 5.06(14) . . . . ?
C2 B7 B12 B8 -99.66(11) . . . . ?
B11 B7 B12 B8 -138.69(11) . . . . ?
Fe1 B7 B12 B8 -32.77(9) . . . . ?
B8 N1 C3 N2 2.3(2) . . . . ?
B8 N1 C3 C4 -174.98(13) . . . . ?
C6 N2 C3 N1 -178.18(13) . . . . ?
C6 N2 C3 C4 -0.9(2) . . . . ?
N1 C3 C4 C5 97.66(15) . . . . ?
N2 C3 C4 C5 -79.57(17) . . . . ?
C3 N2 C6 C7 134.88(15) . . . . ?
N2 C6 C7 C8 177.81(11) . . . . ?
C6 C7 C8 O1 64.79(16) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.051

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_siv58
_database_code_depnum_ccdc_archive 'CCDC 2278480'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H40 B18 Fe O2'
_chemical_formula_sum            'C14 H40 B18 Fe O2'
_chemical_formula_weight         490.89

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'
O O 0.0106 0.0060 '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                   7.1922(4)
_cell_length_b                   9.3870(5)
_cell_length_c                   9.7241(5)
_cell_angle_alpha                83.2196(16)
_cell_angle_beta                 79.4482(16)
_cell_angle_gamma                79.3657(16)
_cell_volume                     631.90(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3125
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.07

_exptl_crystal_description       prizm
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9381
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2801
_reflns_number_gt                2407
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0407P)²+0.0537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2801
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.0000 0.0000 0.0000 0.01296(11) Uani 1 2 d S . P . .
O1 O 0.29292(16) -0.25361(12) -0.12837(12) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.2336(3) -0.36426(19) -0.20064(18) 0.0228(4) Uani 1 1 d . . . . .
H3A H 0.0920 -0.3547 -0.1835 0.027 Uiso 1 1 calc R U . . .
H3B H 0.2878 -0.4632 -0.1641 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3060(3) -0.3406(2) -0.3551(2) 0.0308(5) Uani 1 1 d . . . . .
H4A H 0.2442 -0.2440 -0.3917 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2702 -0.4153 -0.4045 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5210(3) -0.3489(2) -0.3851(2) 0.0361(5) Uani 1 1 d . . . . .
H5A H 0.5624 -0.3230 -0.4864 0.043 Uiso 1 1 calc R U . . .
H5B H 0.5838 -0.4497 -0.3617 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5827(3) -0.2456(2) -0.2993(2) 0.0367(5) Uani 1 1 d . . . . .
H6A H 0.7245 -0.2604 -0.3125 0.044 Uiso 1 1 calc R U . . .
H6B H 0.5368 -0.1439 -0.3336 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5044(2) -0.2699(2) -0.1461(2) 0.0258(4) Uani 1 1 d . . . . .
H7A H 0.5584 -0.3686 -0.1090 0.031 Uiso 1 1 calc R U . . .
H7B H 0.5407 -0.1981 -0.0934 0.031 Uiso 1 1 calc R U . . .
C1 C 0.0170(3) -0.01867(19) 0.20792(18) 0.0180(4) Uani 1 1 d . . . . .
C2 C -0.1569(3) -0.08983(18) 0.17291(18) 0.0172(4) Uani 1 1 d . . . . .
B4 B 0.2294(3) -0.0817(2) 0.1096(2) 0.0171(4) Uani 1 1 d . . . . .
B5 B 0.1718(3) -0.1455(2) 0.2919(2) 0.0220(4) Uani 1 1 d . . . . .
B6 B -0.0777(3) -0.1459(2) 0.3323(2) 0.0225(4) Uani 1 1 d . . . . .
B7 B -0.0775(3) -0.2079(2) 0.0484(2) 0.0161(4) Uani 1 1 d . . . . .
B8 B 0.1719(3) -0.2098(2) 0.0123(2) 0.0151(4) Uani 1 1 d . . . . .
B9 B 0.2724(3) -0.2734(2) 0.1681(2) 0.0188(4) Uani 1 1 d . . . . .
B10 B 0.0799(3) -0.3107(2) 0.3046(2) 0.0221(4) Uani 1 1 d . . . . .
B11 B -0.1341(3) -0.2705(2) 0.2309(2) 0.0203(4) Uani 1 1 d . . . . .
B12 B 0.0820(3) -0.3515(2) 0.1302(2) 0.0176(4) Uani 1 1 d . . . . .
H1 H -0.010(3) 0.068(2) 0.247(2) 0.024(5) Uiso 1 1 d . . . . .
H2 H -0.282(3) -0.045(2) 0.1938(19) 0.023(5) Uiso 1 1 d . . . . .
H4 H 0.350(3) -0.024(2) 0.0896(19) 0.029(5) Uiso 1 1 d . . . . .
H5 H 0.244(3) -0.108(2) 0.363(2) 0.037(6) Uiso 1 1 d . . . . .
H6 H -0.168(3) -0.103(2) 0.425(2) 0.030(5) Uiso 1 1 d . . . . .
H7 H -0.171(2) -0.2360(18) -0.0146(18) 0.017(5) Uiso 1 1 d . . . . .
H9 H 0.420(3) -0.330(2) 0.1599(19) 0.026(5) Uiso 1 1 d . . . . .
H10 H 0.099(3) -0.394(2) 0.3901(19) 0.027(5) Uiso 1 1 d . . . . .
H11 H -0.269(3) -0.317(2) 0.270(2) 0.030(5) Uiso 1 1 d . . . . .
H12 H 0.104(3) -0.465(2) 0.0986(19) 0.024(5) Uiso 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 C2 2.0331(17) . ?
Fe1 C2 2.0332(17) 2 ?
Fe1 C1 2.0328(17) 2 ?
Fe1 C1 2.0328(17) . ?
Fe1 B7 2.1041(19) . ?
Fe1 B7 2.1041(19) 2 ?
Fe1 B4 2.1047(19) 2 ?
Fe1 B4 2.1047(19) . ?
Fe1 B8 2.1268(18) . ?
Fe1 B8 2.1268(18) 2 ?
O1 C7 1.480(2) . ?
O1 C3 1.4835(19) . ?
O1 B8 1.537(2) . ?
C3 C4 1.501(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.510(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.500(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 C2 1.626(2) . ?
C1 B4 1.692(3) . ?
C1 B5 1.714(3) . ?
C1 B6 1.735(3) . ?
C1 H1 0.908(19) . ?
C2 B7 1.688(3) . ?
C2 B11 1.711(2) . ?
C2 B6 1.739(3) . ?
C2 H2 0.917(19) . ?
B4 B8 1.763(3) . ?
B4 B5 1.801(3) . ?
B4 B9 1.809(3) . ?
B4 H4 1.082(19) . ?
B5 B9 1.765(3) . ?
B5 B6 1.766(3) . ?
B5 B10 1.777(3) . ?
B5 H5 1.06(2) . ?
B6 B10 1.758(3) . ?
B6 B11 1.760(3) . ?
B6 H6 1.079(19) . ?
B7 B8 1.761(3) . ?
B7 B11 1.800(3) . ?
B7 B12 1.810(3) . ?
B7 H7 1.073(17) . ?
B8 B12 1.785(3) . ?
B8 B9 1.789(3) . ?
B9 B12 1.780(3) . ?
B9 B10 1.788(3) . ?
B9 H9 1.088(18) . ?
B10 B11 1.775(3) . ?
B10 B12 1.779(3) . ?
B10 H10 1.081(19) . ?
B11 B12 1.770(3) . ?
B11 H11 1.120(19) . ?
B12 H12 1.120(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
C2 Fe1 C2 180.0 . 2 ?
C2 Fe1 C1 132.85(7) . 2 ?
C2 Fe1 C1 47.15(7) 2 2 ?
C2 Fe1 C1 47.15(7) . . ?
C2 Fe1 C1 132.85(7) 2 . ?
C1 Fe1 C1 180.0 2 . ?
C2 Fe1 B7 48.13(7) . . ?
C2 Fe1 B7 131.86(7) 2 . ?
C1 Fe1 B7 97.08(7) 2 . ?
C1 Fe1 B7 82.92(7) . . ?
C2 Fe1 B7 131.87(7) . 2 ?
C2 Fe1 B7 48.14(7) 2 2 ?
C1 Fe1 B7 82.92(7) 2 2 ?
C1 Fe1 B7 97.08(7) . 2 ?
B7 Fe1 B7 180.0 . 2 ?
C2 Fe1 B4 96.83(7) . 2 ?
C2 Fe1 B4 83.17(7) 2 2 ?
C1 Fe1 B4 48.24(7) 2 2 ?
C1 Fe1 B4 131.76(7) . 2 ?
B7 Fe1 B4 93.99(7) . 2 ?
B7 Fe1 B4 86.01(7) 2 2 ?
C2 Fe1 B4 83.17(7) . . ?
C2 Fe1 B4 96.83(7) 2 . ?
C1 Fe1 B4 131.76(7) 2 . ?
C1 Fe1 B4 48.24(7) . . ?
B7 Fe1 B4 86.01(7) . . ?
B7 Fe1 B4 93.99(7) 2 . ?
B4 Fe1 B4 180.0 2 . ?
C2 Fe1 B8 81.53(7) . . ?
C2 Fe1 B8 98.47(7) 2 . ?
C1 Fe1 B8 98.53(7) 2 . ?
C1 Fe1 B8 81.47(7) . . ?
B7 Fe1 B8 49.18(7) . . ?
B7 Fe1 B8 130.82(7) 2 . ?
B4 Fe1 B8 130.75(7) 2 . ?
B4 Fe1 B8 49.25(7) . . ?
C2 Fe1 B8 98.47(7) . 2 ?
C2 Fe1 B8 81.53(7) 2 2 ?
C1 Fe1 B8 81.47(7) 2 2 ?
C1 Fe1 B8 98.53(7) . 2 ?
B7 Fe1 B8 130.82(7) . 2 ?
B7 Fe1 B8 49.18(7) 2 2 ?
B4 Fe1 B8 49.25(7) 2 2 ?
B4 Fe1 B8 130.75(7) . 2 ?
B8 Fe1 B8 180.0 . 2 ?
C7 O1 C3 111.30(12) . . ?
C7 O1 B8 119.12(13) . . ?
C3 O1 B8 118.24(12) . . ?
O1 C3 C4 108.36(14) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 C5 111.64(17) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.61(16) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 111.46(17) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 C6 108.84(15) . . ?
O1 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C2 C1 B4 111.74(13) . . ?
C2 C1 B5 111.26(13) . . ?
B4 C1 B5 63.84(11) . . ?
C2 C1 B6 62.21(11) . . ?
B4 C1 B6 115.10(14) . . ?
B5 C1 B6 61.60(12) . . ?
C2 C1 Fe1 66.43(8) . . ?
B4 C1 Fe1 68.10(9) . . ?
B5 C1 Fe1 126.28(12) . . ?
B6 C1 Fe1 125.17(12) . . ?
C2 C1 H1 119.4(12) . . ?
B4 C1 H1 124.4(12) . . ?
B5 C1 H1 112.4(12) . . ?
B6 C1 H1 107.1(12) . . ?
Fe1 C1 H1 113.8(12) . . ?
C1 C2 B7 111.46(13) . . ?
C1 C2 B11 110.86(14) . . ?
B7 C2 B11 63.95(11) . . ?
C1 C2 B6 61.97(11) . . ?
B7 C2 B6 114.82(14) . . ?
B11 C2 B6 61.35(11) . . ?
C1 C2 Fe1 66.41(8) . . ?
B7 C2 Fe1 68.13(9) . . ?
B11 C2 Fe1 126.36(12) . . ?
B6 C2 Fe1 124.93(12) . . ?
C1 C2 H2 120.9(12) . . ?
B7 C2 H2 123.9(12) . . ?
B11 C2 H2 110.6(12) . . ?
B6 C2 H2 106.7(12) . . ?
Fe1 C2 H2 115.4(12) . . ?
C1 B4 B8 103.58(13) . . ?
C1 B4 B5 58.67(11) . . ?
B8 B4 B5 106.37(13) . . ?
C1 B4 B9 103.61(13) . . ?
B8 B4 B9 60.09(11) . . ?
B5 B4 B9 58.53(11) . . ?
C1 B4 Fe1 63.66(9) . . ?
B8 B4 Fe1 66.03(9) . . ?
B5 B4 Fe1 117.66(12) . . ?
B9 B4 Fe1 119.22(12) . . ?
C1 B4 H4 123.1(10) . . ?
B8 B4 H4 130.0(10) . . ?
B5 B4 H4 112.4(10) . . ?
B9 B4 H4 117.8(10) . . ?
Fe1 B4 H4 117.5(10) . . ?
C1 B5 B9 104.60(14) . . ?
C1 B5 B6 59.79(11) . . ?
B9 B5 B6 108.29(14) . . ?
C1 B5 B10 105.18(14) . . ?
B9 B5 B10 60.64(11) . . ?
B6 B5 B10 59.48(12) . . ?
C1 B5 B4 57.49(10) . . ?
B9 B5 B4 60.97(11) . . ?
B6 B5 B4 108.34(14) . . ?
B10 B5 B4 109.27(14) . . ?
C1 B5 H5 117.1(11) . . ?
B9 B5 H5 126.7(11) . . ?
B6 B5 H5 120.5(11) . . ?
B10 B5 H5 129.3(11) . . ?
B4 B5 H5 116.4(11) . . ?
C1 B6 C2 55.82(10) . . ?
C1 B6 B10 105.10(14) . . ?
C2 B6 B10 105.10(14) . . ?
C1 B6 B11 103.68(14) . . ?
C2 B6 B11 58.55(11) . . ?
B10 B6 B11 60.59(12) . . ?
C1 B6 B5 58.61(11) . . ?
C2 B6 B5 103.75(14) . . ?
B10 B6 B5 60.57(12) . . ?
B11 B6 B5 108.23(15) . . ?
C1 B6 H6 115.9(11) . . ?
C2 B6 H6 116.7(11) . . ?
B10 B6 H6 132.8(11) . . ?
B11 B6 H6 125.4(11) . . ?
B5 B6 H6 123.9(11) . . ?
C2 B7 B8 103.94(13) . . ?
C2 B7 B11 58.64(10) . . ?
B8 B7 B11 106.61(13) . . ?
C2 B7 B12 103.74(13) . . ?
B8 B7 B12 59.97(10) . . ?
B11 B7 B12 58.73(11) . . ?
C2 B7 Fe1 63.73(8) . . ?
B8 B7 Fe1 66.08(8) . . ?
B11 B7 Fe1 117.67(12) . . ?
B12 B7 Fe1 119.07(12) . . ?
C2 B7 H7 122.1(9) . . ?
B8 B7 H7 130.1(9) . . ?
B11 B7 H7 112.9(9) . . ?
B12 B7 H7 119.1(9) . . ?
Fe1 B7 H7 116.4(9) . . ?
O1 B8 B7 121.76(14) . . ?
O1 B8 B4 122.60(14) . . ?
B7 B8 B4 109.10(13) . . ?
O1 B8 B12 117.02(13) . . ?
B7 B8 B12 61.39(11) . . ?
B4 B8 B12 109.24(13) . . ?
O1 B8 B9 117.41(14) . . ?
B7 B8 B9 109.44(13) . . ?
B4 B8 B9 61.23(11) . . ?
B12 B8 B9 59.72(11) . . ?
O1 B8 Fe1 114.08(11) . . ?
B7 B8 Fe1 64.74(8) . . ?
B4 B8 Fe1 64.72(9) . . ?
B12 B8 Fe1 119.12(11) . . ?
B9 B8 Fe1 119.06(11) . . ?
B5 B9 B12 107.55(14) . . ?
B5 B9 B10 60.02(11) . . ?
B12 B9 B10 59.81(11) . . ?
B5 B9 B8 106.81(14) . . ?
B12 B9 B8 60.02(10) . . ?
B10 B9 B8 107.48(14) . . ?
B5 B9 B4 60.50(11) . . ?
B12 B9 B4 107.43(13) . . ?
B10 B9 B4 108.42(14) . . ?
B8 B9 B4 58.68(10) . . ?
B5 B9 H9 122.7(10) . . ?
B12 B9 H9 123.3(10) . . ?
B10 B9 H9 125.2(10) . . ?
B8 B9 H9 119.9(10) . . ?
B4 B9 H9 118.7(10) . . ?
B6 B10 B11 59.77(12) . . ?
B6 B10 B5 59.94(12) . . ?
B11 B10 B5 107.10(14) . . ?
B6 B10 B12 107.71(14) . . ?
B11 B10 B12 59.76(11) . . ?
B5 B10 B12 107.04(14) . . ?
B6 B10 B9 107.62(14) . . ?
B11 B10 B9 107.37(14) . . ?
B5 B10 B9 59.34(11) . . ?
B12 B10 B9 59.85(11) . . ?
B6 B10 H10 120.9(10) . . ?
B11 B10 H10 122.0(10) . . ?
B5 B10 H10 122.0(10) . . ?
B12 B10 H10 122.8(10) . . ?
B9 B10 H10 122.7(10) . . ?
C2 B11 B6 60.10(11) . . ?
C2 B11 B12 104.49(13) . . ?
B6 B11 B12 107.97(14) . . ?
C2 B11 B10 105.56(14) . . ?
B6 B11 B10 59.64(12) . . ?
B12 B11 B10 60.23(11) . . ?
C2 B11 B7 57.41(10) . . ?
B6 B11 B7 108.39(14) . . ?
B12 B11 B7 60.91(11) . . ?
B10 B11 B7 109.10(14) . . ?
C2 B11 H11 117.7(10) . . ?
B6 B11 H11 117.9(10) . . ?
B12 B11 H11 128.5(10) . . ?
B10 B11 H11 126.8(10) . . ?
B7 B11 H11 119.6(10) . . ?
B11 B12 B10 60.01(11) . . ?
B11 B12 B9 107.95(14) . . ?
B10 B12 B9 60.34(11) . . ?
B11 B12 B8 106.86(13) . . ?
B10 B12 B8 108.08(13) . . ?
B9 B12 B8 60.26(10) . . ?
B11 B12 B7 60.36(11) . . ?
B10 B12 B7 108.50(14) . . ?
B9 B12 B7 107.66(13) . . ?
B8 B12 B7 58.64(10) . . ?
B11 B12 H12 122.4(9) . . ?
B10 B12 H12 123.4(9) . . ?
B9 B12 H12 122.4(10) . . ?
B8 B12 H12 120.8(9) . . ?
B7 B12 H12 120.1(10) . . ?

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
C7 O1 C3 C4 -62.50(18) . . . . ?
B8 O1 C3 C4 154.16(15) . . . . ?
O1 C3 C4 C5 57.60(19) . . . . ?
C3 C4 C5 C6 -53.5(2) . . . . ?
C4 C5 C6 C7 52.9(2) . . . . ?
C3 O1 C7 C6 62.28(18) . . . . ?
B8 O1 C7 C6 -154.74(15) . . . . ?
C5 C6 C7 O1 -56.6(2) . . . . ?
B4 C1 C2 B7 0.26(18) . . . . ?
B5 C1 C2 B7 -69.00(17) . . . . ?
B6 C1 C2 B7 -107.56(15) . . . . ?
Fe1 C1 C2 B7 52.53(11) . . . . ?
B4 C1 C2 B11 69.46(17) . . . . ?
B5 C1 C2 B11 0.19(19) . . . . ?
B6 C1 C2 B11 -38.36(14) . . . . ?
Fe1 C1 C2 B11 121.73(13) . . . . ?
B4 C1 C2 B6 107.82(15) . . . . ?
B5 C1 C2 B6 38.55(14) . . . . ?
Fe1 C1 C2 B6 160.09(12) . . . . ?
B4 C1 C2 Fe1 -52.27(11) . . . . ?
B5 C1 C2 Fe1 -121.53(13) . . . . ?
B6 C1 C2 Fe1 -160.09(12) . . . . ?
C2 C1 B4 B8 -2.74(17) . . . . ?
B5 C1 B4 B8 101.09(14) . . . . ?
B6 C1 B4 B8 65.69(17) . . . . ?
Fe1 C1 B4 B8 -54.12(10) . . . . ?
C2 C1 B4 B5 -103.83(15) . . . . ?
B6 C1 B4 B5 -35.40(14) . . . . ?
Fe1 C1 B4 B5 -155.22(11) . . . . ?
C2 C1 B4 B9 -64.76(16) . . . . ?
B5 C1 B4 B9 39.08(12) . . . . ?
B6 C1 B4 B9 3.68(18) . . . . ?
Fe1 C1 B4 B9 -116.14(11) . . . . ?
C2 C1 B4 Fe1 51.38(11) . . . . ?
B5 C1 B4 Fe1 155.22(11) . . . . ?
B6 C1 B4 Fe1 119.82(13) . . . . ?
C2 C1 B5 B9 64.11(17) . . . . ?
B4 C1 B5 B9 -40.47(13) . . . . ?
B6 C1 B5 B9 102.92(15) . . . . ?
Fe1 C1 B5 B9 -11.62(19) . . . . ?
C2 C1 B5 B6 -38.81(13) . . . . ?
B4 C1 B5 B6 -143.39(14) . . . . ?
Fe1 C1 B5 B6 -114.54(15) . . . . ?
C2 C1 B5 B10 1.13(18) . . . . ?
B4 C1 B5 B10 -103.45(15) . . . . ?
B6 C1 B5 B10 39.94(13) . . . . ?
Fe1 C1 B5 B10 -74.60(17) . . . . ?
C2 C1 B5 B4 104.58(15) . . . . ?
B6 C1 B5 B4 143.39(14) . . . . ?
Fe1 C1 B5 B4 28.85(13) . . . . ?
B8 B4 B5 C1 -96.18(14) . . . . ?
B9 B4 B5 C1 -134.08(14) . . . . ?
Fe1 B4 B5 C1 -25.10(11) . . . . ?
C1 B4 B5 B9 134.08(14) . . . . ?
B8 B4 B5 B9 37.90(13) . . . . ?
Fe1 B4 B5 B9 108.99(14) . . . . ?
C1 B4 B5 B6 32.89(13) . . . . ?
B8 B4 B5 B6 -63.30(17) . . . . ?
B9 B4 B5 B6 -101.20(15) . . . . ?
Fe1 B4 B5 B6 7.79(18) . . . . ?
C1 B4 B5 B10 96.09(15) . . . . ?
B8 B4 B5 B10 -0.10(19) . . . . ?
B9 B4 B5 B10 -37.99(14) . . . . ?
Fe1 B4 B5 B10 70.99(17) . . . . ?
B4 C1 B6 C2 -102.44(15) . . . . ?
B5 C1 B6 C2 -138.68(14) . . . . ?
Fe1 C1 B6 C2 -22.45(13) . . . . ?
C2 C1 B6 B10 98.22(15) . . . . ?
B4 C1 B6 B10 -4.22(19) . . . . ?
B5 C1 B6 B10 -40.46(14) . . . . ?
Fe1 C1 B6 B10 75.77(17) . . . . ?
C2 C1 B6 B11 35.46(13) . . . . ?
B4 C1 B6 B11 -66.98(18) . . . . ?
B5 C1 B6 B11 -103.21(15) . . . . ?
Fe1 C1 B6 B11 13.0(2) . . . . ?
C2 C1 B6 B5 138.68(14) . . . . ?
B4 C1 B6 B5 36.23(14) . . . . ?
Fe1 C1 B6 B5 116.23(15) . . . . ?
B7 C2 B6 C1 102.15(15) . . . . ?
B11 C2 B6 C1 138.64(15) . . . . ?
Fe1 C2 B6 C1 22.38(13) . . . . ?
C1 C2 B6 B10 -98.22(15) . . . . ?
B7 C2 B6 B10 3.93(19) . . . . ?
B11 C2 B6 B10 40.42(13) . . . . ?
Fe1 C2 B6 B10 -75.84(16) . . . . ?
C1 C2 B6 B11 -138.64(15) . . . . ?
B7 C2 B6 B11 -36.49(14) . . . . ?
Fe1 C2 B6 B11 -116.26(15) . . . . ?
C1 C2 B6 B5 -35.47(12) . . . . ?
B7 C2 B6 B5 66.68(17) . . . . ?
B11 C2 B6 B5 103.17(15) . . . . ?
Fe1 C2 B6 B5 -13.09(18) . . . . ?
B9 B5 B6 C1 -96.59(15) . . . . ?
B10 B5 B6 C1 -134.01(15) . . . . ?
B4 B5 B6 C1 -31.99(12) . . . . ?
C1 B5 B6 C2 34.22(12) . . . . ?
B9 B5 B6 C2 -62.37(16) . . . . ?
B10 B5 B6 C2 -99.79(15) . . . . ?
B4 B5 B6 C2 2.23(17) . . . . ?
C1 B5 B6 B10 134.01(15) . . . . ?
B9 B5 B6 B10 37.41(13) . . . . ?
B4 B5 B6 B10 102.01(15) . . . . ?
C1 B5 B6 B11 95.21(15) . . . . ?
B9 B5 B6 B11 -1.39(18) . . . . ?
B10 B5 B6 B11 -38.80(13) . . . . ?
B4 B5 B6 B11 63.22(17) . . . . ?
C1 C2 B7 B8 2.36(17) . . . . ?
B11 C2 B7 B8 -101.16(14) . . . . ?
B6 C2 B7 B8 -65.65(17) . . . . ?
Fe1 C2 B7 B8 53.96(10) . . . . ?
C1 C2 B7 B11 103.52(15) . . . . ?
B6 C2 B7 B11 35.51(14) . . . . ?
Fe1 C2 B7 B11 155.13(12) . . . . ?
C1 C2 B7 B12 64.31(16) . . . . ?
B11 C2 B7 B12 -39.21(12) . . . . ?
B6 C2 B7 B12 -3.70(18) . . . . ?
Fe1 C2 B7 B12 115.92(11) . . . . ?
C1 C2 B7 Fe1 -51.61(11) . . . . ?
B11 C2 B7 Fe1 -155.13(12) . . . . ?
B6 C2 B7 Fe1 -119.61(14) . . . . ?
C7 O1 B8 B7 -172.87(14) . . . . ?
C3 O1 B8 B7 -32.4(2) . . . . ?
C7 O1 B8 B4 38.6(2) . . . . ?
C3 O1 B8 B4 179.06(14) . . . . ?
C7 O1 B8 B12 -101.32(17) . . . . ?
C3 O1 B8 B12 39.14(19) . . . . ?
C7 O1 B8 B9 -33.2(2) . . . . ?
C3 O1 B8 B9 107.23(16) . . . . ?
C7 O1 B8 Fe1 112.98(14) . . . . ?
C3 O1 B8 Fe1 -106.57(13) . . . . ?
C2 B7 B8 O1 -156.29(14) . . . . ?
B11 B7 B8 O1 142.76(14) . . . . ?
B12 B7 B8 O1 105.72(16) . . . . ?
Fe1 B7 B8 O1 -103.80(14) . . . . ?
C2 B7 B8 B4 -4.02(16) . . . . ?
B11 B7 B8 B4 -64.98(16) . . . . ?
B12 B7 B8 B4 -102.02(14) . . . . ?
Fe1 B7 B8 B4 48.47(11) . . . . ?
C2 B7 B8 B12 98.00(14) . . . . ?
B11 B7 B8 B12 37.04(12) . . . . ?
Fe1 B7 B8 B12 150.49(11) . . . . ?
C2 B7 B8 B9 61.27(16) . . . . ?
B11 B7 B8 B9 0.32(17) . . . . ?
B12 B7 B8 B9 -36.72(13) . . . . ?
Fe1 B7 B8 B9 113.77(12) . . . . ?
C2 B7 B8 Fe1 -52.49(10) . . . . ?
B11 B7 B8 Fe1 -113.44(12) . . . . ?
B12 B7 B8 Fe1 -150.49(11) . . . . ?
C1 B4 B8 O1 156.13(14) . . . . ?
B5 B4 B8 O1 -142.98(15) . . . . ?
B9 B4 B8 O1 -105.80(17) . . . . ?
Fe1 B4 B8 O1 103.51(15) . . . . ?
C1 B4 B8 B7 4.15(17) . . . . ?
B5 B4 B8 B7 65.03(16) . . . . ?
B9 B4 B8 B7 102.22(14) . . . . ?
Fe1 B4 B8 B7 -48.47(11) . . . . ?
C1 B4 B8 B12 -61.28(16) . . . . ?
B5 B4 B8 B12 -0.39(18) . . . . ?
B9 B4 B8 B12 36.79(13) . . . . ?
Fe1 B4 B8 B12 -113.90(12) . . . . ?
C1 B4 B8 B9 -98.07(14) . . . . ?
B5 B4 B8 B9 -37.18(13) . . . . ?
Fe1 B4 B8 B9 -150.69(12) . . . . ?
C1 B4 B8 Fe1 52.62(10) . . . . ?
B5 B4 B8 Fe1 113.51(13) . . . . ?
B9 B4 B8 Fe1 150.69(12) . . . . ?
C1 B5 B9 B12 -61.73(16) . . . . ?
B6 B5 B9 B12 0.79(18) . . . . ?
B10 B5 B9 B12 37.70(13) . . . . ?
B4 B5 B9 B12 -100.49(14) . . . . ?
C1 B5 B9 B10 -99.43(15) . . . . ?
B6 B5 B9 B10 -36.91(13) . . . . ?
B4 B5 B9 B10 -138.18(15) . . . . ?
C1 B5 B9 B8 1.40(18) . . . . ?
B6 B5 B9 B8 63.92(17) . . . . ?
B10 B5 B9 B8 100.83(15) . . . . ?
B4 B5 B9 B8 -37.35(13) . . . . ?
C1 B5 B9 B4 38.75(12) . . . . ?
B6 B5 B9 B4 101.27(15) . . . . ?
B10 B5 B9 B4 138.18(15) . . . . ?
O1 B8 B9 B5 152.24(14) . . . . ?
B7 B8 B9 B5 -63.48(17) . . . . ?
B4 B8 B9 B5 38.18(13) . . . . ?
B12 B8 B9 B5 -100.91(15) . . . . ?
Fe1 B8 B9 B5 7.76(18) . . . . ?
O1 B8 B9 B12 -106.84(16) . . . . ?
B7 B8 B9 B12 37.43(13) . . . . ?
B4 B8 B9 B12 139.10(14) . . . . ?
Fe1 B8 B9 B12 108.67(13) . . . . ?
O1 B8 B9 B10 -144.63(14) . . . . ?
B7 B8 B9 B10 -0.35(17) . . . . ?
B4 B8 B9 B10 101.31(15) . . . . ?
B12 B8 B9 B10 -37.79(13) . . . . ?
Fe1 B8 B9 B10 70.89(16) . . . . ?
O1 B8 B9 B4 114.06(16) . . . . ?
B7 B8 B9 B4 -101.66(14) . . . . ?
B12 B8 B9 B4 -139.10(14) . . . . ?
Fe1 B8 B9 B4 -30.42(12) . . . . ?
C1 B4 B9 B5 -39.15(13) . . . . ?
B8 B4 B9 B5 -137.16(15) . . . . ?
Fe1 B4 B9 B5 -106.34(15) . . . . ?
C1 B4 B9 B12 61.54(16) . . . . ?
B8 B4 B9 B12 -36.48(13) . . . . ?
B5 B4 B9 B12 100.69(15) . . . . ?
Fe1 B4 B9 B12 -5.65(18) . . . . ?
C1 B4 B9 B10 -1.65(17) . . . . ?
B8 B4 B9 B10 -99.67(15) . . . . ?
B5 B4 B9 B10 37.50(13) . . . . ?
Fe1 B4 B9 B10 -68.84(16) . . . . ?
C1 B4 B9 B8 98.02(13) . . . . ?
B5 B4 B9 B8 137.16(15) . . . . ?
Fe1 B4 B9 B8 30.83(12) . . . . ?
C1 B6 B10 B11 -97.42(14) . . . . ?
C2 B6 B10 B11 -39.41(13) . . . . ?
B5 B6 B10 B11 -136.91(14) . . . . ?
C1 B6 B10 B5 39.49(13) . . . . ?
C2 B6 B10 B5 97.49(14) . . . . ?
B11 B6 B10 B5 136.91(14) . . . . ?
C1 B6 B10 B12 -60.34(17) . . . . ?
C2 B6 B10 B12 -2.33(18) . . . . ?
B11 B6 B10 B12 37.08(13) . . . . ?
B5 B6 B10 B12 -99.83(15) . . . . ?
C1 B6 B10 B9 2.81(18) . . . . ?
C2 B6 B10 B9 60.81(17) . . . . ?
B11 B6 B10 B9 100.22(15) . . . . ?
B5 B6 B10 B9 -36.68(13) . . . . ?
C1 B5 B10 B6 -40.10(13) . . . . ?
B9 B5 B10 B6 -138.56(14) . . . . ?
B4 B5 B10 B6 -100.42(15) . . . . ?
C1 B5 B10 B11 -1.96(18) . . . . ?
B9 B5 B10 B11 -100.41(15) . . . . ?
B6 B5 B10 B11 38.14(13) . . . . ?
B4 B5 B10 B11 -62.28(18) . . . . ?
C1 B5 B10 B12 60.87(17) . . . . ?
B9 B5 B10 B12 -37.59(13) . . . . ?
B6 B5 B10 B12 100.96(15) . . . . ?
B4 B5 B10 B12 0.54(19) . . . . ?
C1 B5 B10 B9 98.46(14) . . . . ?
B6 B5 B10 B9 138.56(14) . . . . ?
B4 B5 B10 B9 38.14(13) . . . . ?
B5 B9 B10 B6 36.95(13) . . . . ?
B12 B9 B10 B6 -100.64(15) . . . . ?
B8 B9 B10 B6 -62.75(17) . . . . ?
B4 B9 B10 B6 -0.76(18) . . . . ?
B5 B9 B10 B11 99.94(15) . . . . ?
B12 B9 B10 B11 -37.64(13) . . . . ?
B8 B9 B10 B11 0.24(18) . . . . ?
B4 B9 B10 B11 62.23(17) . . . . ?
B12 B9 B10 B5 -137.58(14) . . . . ?
B8 B9 B10 B5 -99.70(15) . . . . ?
B4 B9 B10 B5 -37.71(13) . . . . ?
B5 B9 B10 B12 137.58(14) . . . . ?
B8 B9 B10 B12 37.88(12) . . . . ?
B4 B9 B10 B12 99.87(14) . . . . ?
C1 C2 B11 B6 38.63(14) . . . . ?
B7 C2 B11 B6 143.07(15) . . . . ?
Fe1 C2 B11 B6 114.08(16) . . . . ?
C1 C2 B11 B12 -64.02(17) . . . . ?
B7 C2 B11 B12 40.43(13) . . . . ?
B6 C2 B11 B12 -102.65(15) . . . . ?
Fe1 C2 B11 B12 11.43(19) . . . . ?
C1 C2 B11 B10 -1.43(18) . . . . ?
B7 C2 B11 B10 103.01(15) . . . . ?
B6 C2 B11 B10 -40.06(13) . . . . ?
Fe1 C2 B11 B10 74.02(17) . . . . ?
C1 C2 B11 B7 -104.45(15) . . . . ?
B6 C2 B11 B7 -143.07(15) . . . . ?
Fe1 C2 B11 B7 -28.99(13) . . . . ?
C1 B6 B11 C2 -34.24(12) . . . . ?
B10 B6 B11 C2 -134.06(15) . . . . ?
B5 B6 B11 C2 -95.27(15) . . . . ?
C1 B6 B11 B12 62.48(17) . . . . ?
C2 B6 B11 B12 96.72(14) . . . . ?
B10 B6 B11 B12 -37.35(13) . . . . ?
B5 B6 B11 B12 1.45(18) . . . . ?
C1 B6 B11 B10 99.83(15) . . . . ?
C2 B6 B11 B10 134.06(15) . . . . ?
B5 B6 B11 B10 38.79(13) . . . . ?
C1 B6 B11 B7 -2.00(18) . . . . ?
C2 B6 B11 B7 32.24(13) . . . . ?
B10 B6 B11 B7 -101.83(15) . . . . ?
B5 B6 B11 B7 -63.04(17) . . . . ?
B6 B10 B11 C2 40.29(13) . . . . ?
B5 B10 B11 C2 2.07(18) . . . . ?
B12 B10 B11 C2 -98.04(14) . . . . ?
B9 B10 B11 C2 -60.36(17) . . . . ?
B5 B10 B11 B6 -38.22(13) . . . . ?
B12 B10 B11 B6 -138.33(14) . . . . ?
B9 B10 B11 B6 -100.65(15) . . . . ?
B6 B10 B11 B12 138.33(14) . . . . ?
B5 B10 B11 B12 100.11(15) . . . . ?
B9 B10 B11 B12 37.68(13) . . . . ?
B6 B10 B11 B7 100.60(15) . . . . ?
B5 B10 B11 B7 62.38(17) . . . . ?
B12 B10 B11 B7 -37.73(13) . . . . ?
B9 B10 B11 B7 -0.05(18) . . . . ?
B8 B7 B11 C2 96.47(14) . . . . ?
B12 B7 B11 C2 134.07(14) . . . . ?
Fe1 B7 B11 C2 25.21(12) . . . . ?
C2 B7 B11 B6 -33.29(13) . . . . ?
B8 B7 B11 B6 63.18(17) . . . . ?
B12 B7 B11 B6 100.78(15) . . . . ?
Fe1 B7 B11 B6 -8.08(18) . . . . ?
C2 B7 B11 B12 -134.07(14) . . . . ?
B8 B7 B11 B12 -37.60(12) . . . . ?
Fe1 B7 B11 B12 -108.86(14) . . . . ?
C2 B7 B11 B10 -96.64(15) . . . . ?
B8 B7 B11 B10 -0.17(17) . . . . ?
B12 B7 B11 B10 37.43(13) . . . . ?
Fe1 B7 B11 B10 -71.43(16) . . . . ?
C2 B11 B12 B10 99.87(14) . . . . ?
B6 B11 B12 B10 37.09(13) . . . . ?
B7 B11 B12 B10 138.57(14) . . . . ?
C2 B11 B12 B9 61.82(16) . . . . ?
B6 B11 B12 B9 -0.96(17) . . . . ?
B10 B11 B12 B9 -38.04(13) . . . . ?
B7 B11 B12 B9 100.52(14) . . . . ?
C2 B11 B12 B8 -1.64(17) . . . . ?
B6 B11 B12 B8 -64.42(17) . . . . ?
B10 B11 B12 B8 -101.51(14) . . . . ?
B7 B11 B12 B8 37.06(12) . . . . ?
C2 B11 B12 B7 -38.70(12) . . . . ?
B6 B11 B12 B7 -101.48(14) . . . . ?
B10 B11 B12 B7 -138.57(14) . . . . ?
B6 B10 B12 B11 -37.08(13) . . . . ?
B5 B10 B12 B11 -100.21(15) . . . . ?
B9 B10 B12 B11 -137.57(14) . . . . ?
B6 B10 B12 B9 100.49(15) . . . . ?
B11 B10 B12 B9 137.57(14) . . . . ?
B5 B10 B12 B9 37.36(13) . . . . ?
B6 B10 B12 B8 62.35(17) . . . . ?
B11 B10 B12 B8 99.43(14) . . . . ?
B5 B10 B12 B8 -0.78(18) . . . . ?
B9 B10 B12 B8 -38.14(13) . . . . ?
B6 B10 B12 B7 0.25(18) . . . . ?
B11 B10 B12 B7 37.34(13) . . . . ?
B5 B10 B12 B7 -62.87(17) . . . . ?
B9 B10 B12 B7 -100.23(14) . . . . ?
B5 B9 B12 B11 0.10(17) . . . . ?
B10 B9 B12 B11 37.90(13) . . . . ?
B8 B9 B12 B11 -99.56(14) . . . . ?
B4 B9 B12 B11 -63.67(16) . . . . ?
B5 B9 B12 B10 -37.79(13) . . . . ?
B8 B9 B12 B10 -137.45(14) . . . . ?
B4 B9 B12 B10 -101.56(15) . . . . ?
B5 B9 B12 B8 99.66(14) . . . . ?
B10 B9 B12 B8 137.45(14) . . . . ?
B4 B9 B12 B8 35.89(12) . . . . ?
B5 B9 B12 B7 63.85(16) . . . . ?
B10 B9 B12 B7 101.64(14) . . . . ?
B8 B9 B12 B7 -35.81(12) . . . . ?
B4 B9 B12 B7 0.08(17) . . . . ?
O1 B8 B12 B11 -151.10(14) . . . . ?
B7 B8 B12 B11 -37.84(13) . . . . ?
B4 B8 B12 B11 63.96(17) . . . . ?
B9 B8 B12 B11 101.40(15) . . . . ?
Fe1 B8 B12 B11 -7.18(18) . . . . ?
O1 B8 B12 B10 145.67(14) . . . . ?
B7 B8 B12 B10 -101.06(14) . . . . ?
B4 B8 B12 B10 0.74(18) . . . . ?
B9 B8 B12 B10 38.18(13) . . . . ?
Fe1 B8 B12 B10 -70.40(16) . . . . ?
O1 B8 B12 B9 107.50(16) . . . . ?
B7 B8 B12 B9 -139.24(14) . . . . ?
B4 B8 B12 B9 -37.44(13) . . . . ?
Fe1 B8 B12 B9 -108.58(14) . . . . ?
O1 B8 B12 B7 -113.26(16) . . . . ?
B4 B8 B12 B7 101.80(14) . . . . ?
B9 B8 B12 B7 139.24(14) . . . . ?
Fe1 B8 B12 B7 30.66(12) . . . . ?
C2 B7 B12 B11 39.17(12) . . . . ?
B8 B7 B12 B11 137.51(14) . . . . ?
Fe1 B7 B12 B11 106.50(14) . . . . ?
C2 B7 B12 B10 1.98(17) . . . . ?
B8 B7 B12 B10 100.33(14) . . . . ?
B11 B7 B12 B10 -37.18(13) . . . . ?
Fe1 B7 B12 B10 69.32(16) . . . . ?
C2 B7 B12 B9 -61.84(16) . . . . ?
B8 B7 B12 B9 36.51(12) . . . . ?
B11 B7 B12 B9 -101.01(15) . . . . ?
Fe1 B7 B12 B9 5.50(18) . . . . ?
C2 B7 B12 B8 -98.35(13) . . . . ?
B11 B7 B12 B8 -137.51(14) . . . . ?
Fe1 B7 B12 B8 -31.01(12) . . . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_siv59
_database_code_depnum_ccdc_archive 'CCDC 2278481'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 B18 Fe O4'
_chemical_formula_sum            'C12 H36 B18 Fe O4'
_chemical_formula_weight         494.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3079(6)
_cell_length_b                   7.8554(5)
_cell_length_c                   14.9390(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.053(2)
_cell_angle_gamma                90
_cell_volume                     1197.72(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2680
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.76

_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11730
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.441
_diffrn_reflns_theta_max         26.036
_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             2353
_reflns_number_gt                1711
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2353
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.5000 0.01077(14) Uani 1 2 d S . P . .
O1 O 0.27302(13) -0.11120(18) 0.59551(9) 0.0131(3) Uani 1 1 d . . . . .
O2 O 0.41738(15) -0.3155(2) 0.72872(10) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.0293(2) 0.0856(3) 0.37583(15) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.0244(2) 0.2362(3) 0.44954(14) 0.0142(5) Uani 1 1 d . . . . .
C3 C 0.3295(2) -0.0385(3) 0.68429(14) 0.0190(6) Uani 1 1 d . . . . .
H3A H 0.2735 0.0548 0.7016 0.023 Uiso 1 1 calc R U . . .
H3B H 0.4182 0.0076 0.6812 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3362(2) -0.1811(3) 0.75205(15) 0.0214(5) Uani 1 1 d . . . . .
H4A H 0.3712 -0.1371 0.8127 0.026 Uiso 1 1 calc R U . . .
H4B H 0.2468 -0.2253 0.7546 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3644(2) -0.3830(3) 0.64299(15) 0.0211(5) Uani 1 1 d . . . . .
H6A H 0.2754 -0.4277 0.6461 0.025 Uiso 1 1 calc R U . . .
H6B H 0.4197 -0.4788 0.6276 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3575(2) -0.2500(3) 0.57013(15) 0.0164(5) Uani 1 1 d . . . . .
H7A H 0.4462 -0.2060 0.5651 0.020 Uiso 1 1 calc R U . . .
H7B H 0.3201 -0.2992 0.5111 0.020 Uiso 1 1 calc R U . . .
B4 B 0.1375(2) -0.0688(3) 0.41463(17) 0.0135(5) Uani 1 1 d . . . . .
B5 B 0.1743(2) 0.0850(3) 0.33281(18) 0.0163(6) Uani 1 1 d . . . . .
B6 B 0.0982(3) 0.2797(3) 0.35427(18) 0.0183(6) Uani 1 1 d . . . . .
B7 B 0.1297(2) 0.1991(3) 0.54540(17) 0.0148(6) Uani 1 1 d . . . . .
B8 B 0.2080(2) 0.0092(3) 0.52078(16) 0.0124(5) Uani 1 1 d . . . . .
B9 B 0.2935(2) 0.0400(3) 0.42616(17) 0.0147(6) Uani 1 1 d . . . . .
B10 B 0.2666(3) 0.2538(3) 0.38972(18) 0.0177(6) Uani 1 1 d . . . . .
B11 B 0.1665(3) 0.3509(3) 0.46209(18) 0.0173(6) Uani 1 1 d . . . . .
B12 B 0.2887(3) 0.2057(3) 0.50707(18) 0.0154(6) Uani 1 1 d . . . . .
H1 H -0.044(2) 0.066(3) 0.3330(14) 0.013(6) Uiso 1 1 d . . . . .
H2 H -0.054(2) 0.304(3) 0.4455(14) 0.017(6) Uiso 1 1 d . . . . .
H4 H 0.1299(19) -0.200(3) 0.3923(14) 0.014(6) Uiso 1 1 d . . . . .
H5 H 0.1771(19) 0.048(2) 0.2672(14) 0.012(6) Uiso 1 1 d . . . . .
H6 H 0.0445(19) 0.358(3) 0.3010(13) 0.014(6) Uiso 1 1 d . . . . .
H7 H 0.1145(19) 0.256(3) 0.6120(14) 0.016(6) Uiso 1 1 d . . . . .
H9 H 0.381(2) -0.033(2) 0.4192(14) 0.015(6) Uiso 1 1 d . . . . .
H10 H 0.336(2) 0.323(3) 0.3582(14) 0.022(6) Uiso 1 1 d . . . . .
H11 H 0.1594(19) 0.491(3) 0.4780(14) 0.015(6) Uiso 1 1 d . . . . .
H12 H 0.3745(19) 0.246(3) 0.5545(13) 0.011(6) Uiso 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 C2 2.031(2) . ?
Fe1 C2 2.031(2) 3_556 ?
Fe1 C1 2.035(2) 3_556 ?
Fe1 C1 2.035(2) . ?
Fe1 B4 2.106(3) 3_556 ?
Fe1 B4 2.106(3) . ?
Fe1 B7 2.107(3) 3_556 ?
Fe1 B7 2.107(3) . ?
Fe1 B8 2.124(2) 3_556 ?
Fe1 B8 2.124(2) . ?
O1 C7 1.478(2) . ?
O1 C3 1.486(2) . ?
O1 B8 1.543(3) . ?
O2 C6 1.422(3) . ?
O2 C4 1.421(3) . ?
C1 C2 1.622(3) . ?
C1 B4 1.694(3) . ?
C1 B5 1.708(3) . ?
C1 B6 1.732(3) . ?
C1 H1 0.94(2) . ?
C2 B7 1.697(3) . ?
C2 B11 1.708(3) . ?
C2 B6 1.739(3) . ?
C2 H2 0.96(2) . ?
C3 C4 1.505(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
B4 B8 1.759(3) . ?
B4 B5 1.796(4) . ?
B4 B9 1.807(3) . ?
B4 H4 1.08(2) . ?
B5 B9 1.761(4) . ?
B5 B6 1.768(4) . ?
B5 B10 1.778(4) . ?
B5 H5 1.03(2) . ?
B6 B10 1.755(4) . ?
B6 B11 1.757(4) . ?
B6 H6 1.09(2) . ?
B7 B8 1.759(4) . ?
B7 B11 1.802(4) . ?
B7 B12 1.811(4) . ?
B7 H7 1.12(2) . ?
B8 B12 1.779(4) . ?
B8 B9 1.784(3) . ?
B9 B10 1.775(4) . ?
B9 B12 1.782(4) . ?
B9 H9 1.09(2) . ?
B10 B11 1.769(4) . ?
B10 B12 1.776(4) . ?
B10 H10 1.06(2) . ?
B11 B12 1.761(4) . ?
B11 H11 1.13(2) . ?
B12 H12 1.099(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C2 180.0 . 3_556 ?
C2 Fe1 C1 132.99(8) . 3_556 ?
C2 Fe1 C1 47.01(8) 3_556 3_556 ?
C2 Fe1 C1 47.01(8) . . ?
C2 Fe1 C1 132.99(8) 3_556 . ?
C1 Fe1 C1 180.0 3_556 . ?
C2 Fe1 B4 96.85(10) . 3_556 ?
C2 Fe1 B4 83.15(10) 3_556 3_556 ?
C1 Fe1 B4 48.26(9) 3_556 3_556 ?
C1 Fe1 B4 131.74(9) . 3_556 ?
C2 Fe1 B4 83.15(10) . . ?
C2 Fe1 B4 96.85(10) 3_556 . ?
C1 Fe1 B4 131.74(9) 3_556 . ?
C1 Fe1 B4 48.26(9) . . ?
B4 Fe1 B4 180.0 3_556 . ?
C2 Fe1 B7 131.63(9) . 3_556 ?
C2 Fe1 B7 48.37(9) 3_556 3_556 ?
C1 Fe1 B7 83.10(10) 3_556 3_556 ?
C1 Fe1 B7 96.90(10) . 3_556 ?
B4 Fe1 B7 86.25(10) 3_556 3_556 ?
B4 Fe1 B7 93.75(10) . 3_556 ?
C2 Fe1 B7 48.37(9) . . ?
C2 Fe1 B7 131.63(9) 3_556 . ?
C1 Fe1 B7 96.90(10) 3_556 . ?
C1 Fe1 B7 83.10(10) . . ?
B4 Fe1 B7 93.75(10) 3_556 . ?
B4 Fe1 B7 86.25(10) . . ?
B7 Fe1 B7 180.0 3_556 . ?
C2 Fe1 B8 98.73(9) . 3_556 ?
C2 Fe1 B8 81.27(9) 3_556 3_556 ?
C1 Fe1 B8 81.17(9) 3_556 3_556 ?
C1 Fe1 B8 98.83(9) . 3_556 ?
B4 Fe1 B8 49.15(9) 3_556 3_556 ?
B4 Fe1 B8 130.85(9) . 3_556 ?
B7 Fe1 B8 49.12(10) 3_556 3_556 ?
B7 Fe1 B8 130.88(10) . 3_556 ?
C2 Fe1 B8 81.27(9) . . ?
C2 Fe1 B8 98.73(9) 3_556 . ?
C1 Fe1 B8 98.83(9) 3_556 . ?
C1 Fe1 B8 81.17(9) . . ?
B4 Fe1 B8 130.85(9) 3_556 . ?
B4 Fe1 B8 49.15(9) . . ?
B7 Fe1 B8 130.88(10) 3_556 . ?
B7 Fe1 B8 49.12(10) . . ?
B8 Fe1 B8 180.0 3_556 . ?
C7 O1 C3 109.95(15) . . ?
C7 O1 B8 118.60(16) . . ?
C3 O1 B8 119.10(16) . . ?
C6 O2 C4 109.43(16) . . ?
C2 C1 B4 111.79(17) . . ?
C2 C1 B5 111.67(17) . . ?
B4 C1 B5 63.75(15) . . ?
C2 C1 B6 62.38(14) . . ?
B4 C1 B6 115.22(18) . . ?
B5 C1 B6 61.87(14) . . ?
C2 C1 Fe1 66.38(11) . . ?
B4 C1 Fe1 68.05(11) . . ?
B5 C1 Fe1 126.27(15) . . ?
B6 C1 Fe1 125.28(15) . . ?
C2 C1 H1 119.1(13) . . ?
B4 C1 H1 123.2(13) . . ?
B5 C1 H1 114.3(13) . . ?
B6 C1 H1 109.5(13) . . ?
Fe1 C1 H1 111.0(13) . . ?
C1 C2 B7 111.76(17) . . ?
C1 C2 B11 110.60(17) . . ?
B7 C2 B11 63.92(14) . . ?
C1 C2 B6 61.91(14) . . ?
B7 C2 B6 115.01(17) . . ?
B11 C2 B6 61.26(14) . . ?
C1 C2 Fe1 66.61(11) . . ?
B7 C2 Fe1 68.14(11) . . ?
B11 C2 Fe1 126.16(15) . . ?
B6 C2 Fe1 125.05(15) . . ?
C1 C2 H2 117.9(13) . . ?
B7 C2 H2 125.4(13) . . ?
B11 C2 H2 114.3(13) . . ?
B6 C2 H2 107.3(13) . . ?
Fe1 C2 H2 112.6(13) . . ?
O1 C3 C4 106.81(17) . . ?
O1 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
O1 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
O2 C4 C3 111.17(18) . . ?
O2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C6 C7 111.50(18) . . ?
O2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
O2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 C6 107.26(17) . . ?
O1 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C1 B4 B8 103.19(18) . . ?
C1 B4 B5 58.49(13) . . ?
B8 B4 B5 106.23(18) . . ?
C1 B4 B9 103.22(18) . . ?
B8 B4 B9 60.01(14) . . ?
B5 B4 B9 58.49(14) . . ?
C1 B4 Fe1 63.68(11) . . ?
B8 B4 Fe1 65.96(11) . . ?
B5 B4 Fe1 117.62(16) . . ?
B9 B4 Fe1 119.09(15) . . ?
C1 B4 H4 124.0(11) . . ?
B8 B4 H4 127.8(11) . . ?
B5 B4 H4 116.3(11) . . ?
B9 B4 H4 120.3(11) . . ?
Fe1 B4 H4 113.9(11) . . ?
C1 B5 B9 104.65(17) . . ?
C1 B5 B6 59.73(14) . . ?
B9 B5 B6 107.94(19) . . ?
C1 B5 B10 104.87(18) . . ?
B9 B5 B10 60.22(14) . . ?
B6 B5 B10 59.32(14) . . ?
C1 B5 B4 57.76(14) . . ?
B9 B5 B4 61.07(14) . . ?
B6 B5 B4 108.49(18) . . ?
B10 B5 B4 109.03(18) . . ?
C1 B5 H5 120.2(11) . . ?
B9 B5 H5 126.1(11) . . ?
B6 B5 H5 119.4(11) . . ?
B10 B5 H5 125.6(11) . . ?
B4 B5 H5 119.7(11) . . ?
C1 B6 C2 55.71(13) . . ?
C1 B6 B10 104.86(18) . . ?
C2 B6 B10 104.96(18) . . ?
C1 B6 B11 103.43(18) . . ?
C2 B6 B11 58.49(14) . . ?
B10 B6 B11 60.50(15) . . ?
C1 B6 B5 58.40(14) . . ?
C2 B6 B5 103.55(17) . . ?
B10 B6 B5 60.62(15) . . ?
B11 B6 B5 108.10(18) . . ?
C1 B6 H6 116.9(11) . . ?
C2 B6 H6 118.1(10) . . ?
B10 B6 H6 131.6(11) . . ?
B11 B6 H6 125.8(11) . . ?
B5 B6 H6 123.2(11) . . ?
C2 B7 B8 103.14(17) . . ?
C2 B7 B11 58.34(13) . . ?
B8 B7 B11 105.66(18) . . ?
C2 B7 B12 103.21(17) . . ?
B8 B7 B12 59.78(14) . . ?
B11 B7 B12 58.34(14) . . ?
C2 B7 Fe1 63.49(11) . . ?
B8 B7 Fe1 65.94(11) . . ?
B11 B7 Fe1 117.03(16) . . ?
B12 B7 Fe1 118.77(15) . . ?
C2 B7 H7 121.9(10) . . ?
B8 B7 H7 130.4(10) . . ?
B11 B7 H7 114.8(11) . . ?
B12 B7 H7 121.0(10) . . ?
Fe1 B7 H7 114.8(10) . . ?
O1 B8 B7 122.29(18) . . ?
O1 B8 B4 121.43(19) . . ?
B7 B8 B4 109.89(17) . . ?
O1 B8 B12 116.89(17) . . ?
B7 B8 B12 61.57(14) . . ?
B4 B8 B12 109.81(18) . . ?
O1 B8 B9 116.33(17) . . ?
B7 B8 B9 110.03(18) . . ?
B4 B8 B9 61.34(14) . . ?
B12 B8 B9 60.00(14) . . ?
O1 B8 Fe1 114.36(14) . . ?
B7 B8 Fe1 64.94(11) . . ?
B4 B8 Fe1 64.89(11) . . ?
B12 B8 Fe1 119.44(15) . . ?
B9 B8 Fe1 119.30(14) . . ?
B5 B9 B10 60.37(14) . . ?
B5 B9 B12 107.94(18) . . ?
B10 B9 B12 59.93(14) . . ?
B5 B9 B8 106.70(17) . . ?
B10 B9 B8 107.36(18) . . ?
B12 B9 B8 59.87(14) . . ?
B5 B9 B4 60.44(14) . . ?
B10 B9 B4 108.66(18) . . ?
B12 B9 B4 107.54(17) . . ?
B8 B9 B4 58.65(13) . . ?
B5 B9 H9 121.9(11) . . ?
B10 B9 H9 124.4(11) . . ?
B12 B9 H9 123.4(11) . . ?
B8 B9 H9 120.9(11) . . ?
B4 B9 H9 118.9(11) . . ?
B6 B10 B11 59.81(15) . . ?
B6 B10 B9 107.89(18) . . ?
B11 B10 B9 107.43(18) . . ?
B6 B10 B12 107.87(18) . . ?
B11 B10 B12 59.56(14) . . ?
B9 B10 B12 60.21(14) . . ?
B6 B10 B5 60.07(15) . . ?
B11 B10 B5 107.13(18) . . ?
B9 B10 B5 59.41(14) . . ?
B12 B10 B5 107.41(18) . . ?
B6 B10 H10 120.6(11) . . ?
B11 B10 H10 122.6(12) . . ?
B9 B10 H10 122.3(12) . . ?
B12 B10 H10 123.0(11) . . ?
B5 B10 H10 121.4(12) . . ?
C2 B11 B6 60.25(14) . . ?
C2 B11 B12 104.88(17) . . ?
B6 B11 B12 108.48(18) . . ?
C2 B11 B10 105.68(18) . . ?
B6 B11 B10 59.70(15) . . ?
B12 B11 B10 60.44(15) . . ?
C2 B11 B7 57.74(13) . . ?
B6 B11 B7 109.04(18) . . ?
B12 B11 B7 61.07(14) . . ?
B10 B11 B7 109.51(18) . . ?
C2 B11 H11 117.2(11) . . ?
B6 B11 H11 118.2(10) . . ?
B12 B11 H11 127.9(10) . . ?
B10 B11 H11 127.5(11) . . ?
B7 B11 H11 118.3(11) . . ?
B11 B12 B10 60.00(14) . . ?
B11 B12 B8 106.55(18) . . ?
B10 B12 B8 107.51(18) . . ?
B11 B12 B9 107.49(18) . . ?
B10 B12 B9 59.86(14) . . ?
B8 B12 B9 60.13(14) . . ?
B11 B12 B7 60.59(14) . . ?
B10 B12 B7 108.78(18) . . ?
B8 B12 B7 58.66(14) . . ?
B9 B12 B7 107.79(18) . . ?
B11 B12 H12 121.9(11) . . ?
B10 B12 H12 123.8(10) . . ?
B8 B12 H12 121.4(10) . . ?
B9 B12 H12 123.4(10) . . ?
B7 B12 H12 119.1(10) . . ?

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
B4 C1 C2 B7 0.3(2) . . . . ?
B5 C1 C2 B7 -69.0(2) . . . . ?
B6 C1 C2 B7 -107.64(19) . . . . ?
Fe1 C1 C2 B7 52.45(14) . . . . ?
B4 C1 C2 B11 69.5(2) . . . . ?
B5 C1 C2 B11 0.2(2) . . . . ?
B6 C1 C2 B11 -38.47(17) . . . . ?
Fe1 C1 C2 B11 121.61(16) . . . . ?
B4 C1 C2 B6 108.0(2) . . . . ?
B5 C1 C2 B6 38.69(17) . . . . ?
Fe1 C1 C2 B6 160.09(14) . . . . ?
B4 C1 C2 Fe1 -52.11(15) . . . . ?
B5 C1 C2 Fe1 -121.40(17) . . . . ?
B6 C1 C2 Fe1 -160.09(14) . . . . ?
C7 O1 C3 C4 -60.1(2) . . . . ?
B8 O1 C3 C4 158.17(17) . . . . ?
C6 O2 C4 C3 -61.2(2) . . . . ?
O1 C3 C4 O2 60.6(2) . . . . ?
C4 O2 C6 C7 60.6(2) . . . . ?
C3 O1 C7 C6 59.7(2) . . . . ?
B8 O1 C7 C6 -158.40(17) . . . . ?
O2 C6 C7 O1 -59.7(2) . . . . ?
C2 C1 B4 B8 -3.1(2) . . . . ?
B5 C1 B4 B8 101.13(18) . . . . ?
B6 C1 B4 B8 65.5(2) . . . . ?
Fe1 C1 B4 B8 -54.35(13) . . . . ?
C2 C1 B4 B5 -104.26(19) . . . . ?
B6 C1 B4 B5 -35.58(18) . . . . ?
Fe1 C1 B4 B5 -155.48(15) . . . . ?
C2 C1 B4 B9 -64.9(2) . . . . ?
B5 C1 B4 B9 39.31(16) . . . . ?
B6 C1 B4 B9 3.7(2) . . . . ?
Fe1 C1 B4 B9 -116.17(15) . . . . ?
C2 C1 B4 Fe1 51.22(14) . . . . ?
B5 C1 B4 Fe1 155.48(15) . . . . ?
B6 C1 B4 Fe1 119.90(17) . . . . ?
C2 C1 B5 B9 63.6(2) . . . . ?
B4 C1 B5 B9 -40.88(17) . . . . ?
B6 C1 B5 B9 102.48(19) . . . . ?
Fe1 C1 B5 B9 -12.4(3) . . . . ?
C2 C1 B5 B6 -38.91(17) . . . . ?
B4 C1 B5 B6 -143.35(19) . . . . ?
Fe1 C1 B5 B6 -114.84(19) . . . . ?
C2 C1 B5 B10 1.1(2) . . . . ?
B4 C1 B5 B10 -103.38(19) . . . . ?
B6 C1 B5 B10 39.98(17) . . . . ?
Fe1 C1 B5 B10 -74.9(2) . . . . ?
C2 C1 B5 B4 104.45(19) . . . . ?
B6 C1 B5 B4 143.35(19) . . . . ?
Fe1 C1 B5 B4 28.52(17) . . . . ?
B8 B4 B5 C1 -95.76(18) . . . . ?
B9 B4 B5 C1 -133.66(19) . . . . ?
Fe1 B4 B5 C1 -24.83(15) . . . . ?
C1 B4 B5 B9 133.66(19) . . . . ?
B8 B4 B5 B9 37.90(16) . . . . ?
Fe1 B4 B5 B9 108.84(18) . . . . ?
C1 B4 B5 B6 32.93(17) . . . . ?
B8 B4 B5 B6 -62.8(2) . . . . ?
B9 B4 B5 B6 -100.7(2) . . . . ?
Fe1 B4 B5 B6 8.1(2) . . . . ?
C1 B4 B5 B10 95.94(19) . . . . ?
B8 B4 B5 B10 0.2(2) . . . . ?
B9 B4 B5 B10 -37.72(16) . . . . ?
Fe1 B4 B5 B10 71.1(2) . . . . ?
B4 C1 B6 C2 -102.52(19) . . . . ?
B5 C1 B6 C2 -138.80(18) . . . . ?
Fe1 C1 B6 C2 -22.47(16) . . . . ?
C2 C1 B6 B10 98.19(19) . . . . ?
B4 C1 B6 B10 -4.3(2) . . . . ?
B5 C1 B6 B10 -40.61(17) . . . . ?
Fe1 C1 B6 B10 75.7(2) . . . . ?
C2 C1 B6 B11 35.60(16) . . . . ?
B4 C1 B6 B11 -66.9(2) . . . . ?
B5 C1 B6 B11 -103.19(19) . . . . ?
Fe1 C1 B6 B11 13.1(2) . . . . ?
C2 C1 B6 B5 138.80(18) . . . . ?
B4 C1 B6 B5 36.28(18) . . . . ?
Fe1 C1 B6 B5 116.32(19) . . . . ?
B7 C2 B6 C1 102.39(19) . . . . ?
B11 C2 B6 C1 138.38(18) . . . . ?
Fe1 C2 B6 C1 22.45(16) . . . . ?
C1 C2 B6 B10 -97.99(19) . . . . ?
B7 C2 B6 B10 4.4(2) . . . . ?
B11 C2 B6 B10 40.39(17) . . . . ?
Fe1 C2 B6 B10 -75.5(2) . . . . ?
C1 C2 B6 B11 -138.38(18) . . . . ?
B7 C2 B6 B11 -35.99(18) . . . . ?
Fe1 C2 B6 B11 -115.93(19) . . . . ?
C1 C2 B6 B5 -35.25(16) . . . . ?
B7 C2 B6 B5 67.1(2) . . . . ?
B11 C2 B6 B5 103.13(19) . . . . ?
Fe1 C2 B6 B5 -12.8(2) . . . . ?
B9 B5 B6 C1 -96.83(19) . . . . ?
B10 B5 B6 C1 -133.78(19) . . . . ?
B4 B5 B6 C1 -32.16(16) . . . . ?
C1 B5 B6 C2 34.05(15) . . . . ?
B9 B5 B6 C2 -62.8(2) . . . . ?
B10 B5 B6 C2 -99.73(19) . . . . ?
B4 B5 B6 C2 1.9(2) . . . . ?
C1 B5 B6 B10 133.78(19) . . . . ?
B9 B5 B6 B10 36.95(17) . . . . ?
B4 B5 B6 B10 101.6(2) . . . . ?
C1 B5 B6 B11 94.92(19) . . . . ?
B9 B5 B6 B11 -1.9(2) . . . . ?
B10 B5 B6 B11 -38.86(17) . . . . ?
B4 B5 B6 B11 62.8(2) . . . . ?
C1 C2 B7 B8 2.6(2) . . . . ?
B11 C2 B7 B8 -100.47(18) . . . . ?
B6 C2 B7 B8 -65.5(2) . . . . ?
Fe1 C2 B7 B8 54.25(13) . . . . ?
C1 C2 B7 B11 103.09(19) . . . . ?
B6 C2 B7 B11 35.01(18) . . . . ?
Fe1 C2 B7 B11 154.72(15) . . . . ?
C1 C2 B7 B12 64.2(2) . . . . ?
B11 C2 B7 B12 -38.90(16) . . . . ?
B6 C2 B7 B12 -3.9(2) . . . . ?
Fe1 C2 B7 B12 115.81(15) . . . . ?
C1 C2 B7 Fe1 -51.63(14) . . . . ?
B11 C2 B7 Fe1 -154.72(15) . . . . ?
B6 C2 B7 Fe1 -119.71(17) . . . . ?
C7 O1 B8 B7 -168.62(18) . . . . ?
C3 O1 B8 B7 -30.2(3) . . . . ?
C7 O1 B8 B4 42.3(3) . . . . ?
C3 O1 B8 B4 -179.27(18) . . . . ?
C7 O1 B8 B12 -96.7(2) . . . . ?
C3 O1 B8 B12 41.7(3) . . . . ?
C7 O1 B8 B9 -28.7(3) . . . . ?
C3 O1 B8 B9 109.7(2) . . . . ?
C7 O1 B8 Fe1 116.69(16) . . . . ?
C3 O1 B8 Fe1 -104.89(18) . . . . ?
C2 B7 B8 O1 -156.76(18) . . . . ?
B11 B7 B8 O1 142.87(19) . . . . ?
B12 B7 B8 O1 105.4(2) . . . . ?
Fe1 B7 B8 O1 -104.07(19) . . . . ?
C2 B7 B8 B4 -4.6(2) . . . . ?
B11 B7 B8 B4 -64.9(2) . . . . ?
B12 B7 B8 B4 -102.35(19) . . . . ?
Fe1 B7 B8 B4 48.13(14) . . . . ?
C2 B7 B8 B12 97.80(18) . . . . ?
B11 B7 B8 B12 37.42(16) . . . . ?
Fe1 B7 B8 B12 150.49(15) . . . . ?
C2 B7 B8 B9 61.2(2) . . . . ?
B11 B7 B8 B9 0.8(2) . . . . ?
B12 B7 B8 B9 -36.62(16) . . . . ?
Fe1 B7 B8 B9 113.86(15) . . . . ?
C2 B7 B8 Fe1 -52.69(12) . . . . ?
B11 B7 B8 Fe1 -113.07(16) . . . . ?
B12 B7 B8 Fe1 -150.49(15) . . . . ?
C1 B4 B8 O1 157.22(18) . . . . ?
B5 B4 B8 O1 -142.17(18) . . . . ?
B9 B4 B8 O1 -105.0(2) . . . . ?
Fe1 B4 B8 O1 104.32(18) . . . . ?
C1 B4 B8 B7 4.7(2) . . . . ?
B5 B4 B8 B7 65.3(2) . . . . ?
B9 B4 B8 B7 102.55(19) . . . . ?
Fe1 B4 B8 B7 -48.16(14) . . . . ?
C1 B4 B8 B12 -61.2(2) . . . . ?
B5 B4 B8 B12 -0.6(2) . . . . ?
B9 B4 B8 B12 36.62(16) . . . . ?
Fe1 B4 B8 B12 -114.09(16) . . . . ?
C1 B4 B8 B9 -97.81(18) . . . . ?
B5 B4 B8 B9 -37.20(16) . . . . ?
Fe1 B4 B8 B9 -150.71(15) . . . . ?
C1 B4 B8 Fe1 52.90(13) . . . . ?
B5 B4 B8 Fe1 113.51(16) . . . . ?
B9 B4 B8 Fe1 150.71(15) . . . . ?
C1 B5 B9 B10 -98.98(19) . . . . ?
B6 B5 B9 B10 -36.56(17) . . . . ?
B4 B5 B9 B10 -138.21(18) . . . . ?
C1 B5 B9 B12 -61.2(2) . . . . ?
B6 B5 B9 B12 1.2(2) . . . . ?
B10 B5 B9 B12 37.81(17) . . . . ?
B4 B5 B9 B12 -100.40(19) . . . . ?
C1 B5 B9 B8 1.8(2) . . . . ?
B6 B5 B9 B8 64.3(2) . . . . ?
B10 B5 B9 B8 100.82(19) . . . . ?
B4 B5 B9 B8 -37.39(17) . . . . ?
C1 B5 B9 B4 39.23(16) . . . . ?
B6 B5 B9 B4 101.65(19) . . . . ?
B10 B5 B9 B4 138.21(18) . . . . ?
O1 B8 B9 B5 151.32(18) . . . . ?
B7 B8 B9 B5 -64.1(2) . . . . ?
B4 B8 B9 B5 38.20(17) . . . . ?
B12 B8 B9 B5 -101.40(19) . . . . ?
Fe1 B8 B9 B5 7.7(2) . . . . ?
O1 B8 B9 B10 -145.23(19) . . . . ?
B7 B8 B9 B10 -0.7(2) . . . . ?
B4 B8 B9 B10 101.65(19) . . . . ?
B12 B8 B9 B10 -37.96(16) . . . . ?
Fe1 B8 B9 B10 71.1(2) . . . . ?
O1 B8 B9 B12 -107.3(2) . . . . ?
B7 B8 B9 B12 37.28(17) . . . . ?
B4 B8 B9 B12 139.61(18) . . . . ?
Fe1 B8 B9 B12 109.08(18) . . . . ?
O1 B8 B9 B4 113.1(2) . . . . ?
B7 B8 B9 B4 -102.32(18) . . . . ?
B12 B8 B9 B4 -139.61(18) . . . . ?
Fe1 B8 B9 B4 -30.53(16) . . . . ?
C1 B4 B9 B5 -39.31(16) . . . . ?
B8 B4 B9 B5 -137.08(19) . . . . ?
Fe1 B4 B9 B5 -106.33(19) . . . . ?
C1 B4 B9 B10 -1.6(2) . . . . ?
B8 B4 B9 B10 -99.39(19) . . . . ?
B5 B4 B9 B10 37.69(17) . . . . ?
Fe1 B4 B9 B10 -68.6(2) . . . . ?
C1 B4 B9 B12 61.8(2) . . . . ?
B8 B4 B9 B12 -36.00(17) . . . . ?
B5 B4 B9 B12 101.08(19) . . . . ?
Fe1 B4 B9 B12 -5.2(2) . . . . ?
C1 B4 B9 B8 97.77(18) . . . . ?
B5 B4 B9 B8 137.08(19) . . . . ?
Fe1 B4 B9 B8 30.75(16) . . . . ?
C1 B6 B10 B11 -97.23(19) . . . . ?
C2 B6 B10 B11 -39.40(16) . . . . ?
B5 B6 B10 B11 -136.75(19) . . . . ?
C1 B6 B10 B9 2.9(2) . . . . ?
C2 B6 B10 B9 60.8(2) . . . . ?
B11 B6 B10 B9 100.2(2) . . . . ?
B5 B6 B10 B9 -36.58(17) . . . . ?
C1 B6 B10 B12 -60.7(2) . . . . ?
C2 B6 B10 B12 -2.9(2) . . . . ?
B11 B6 B10 B12 36.54(17) . . . . ?
B5 B6 B10 B12 -100.20(19) . . . . ?
C1 B6 B10 B5 39.51(16) . . . . ?
C2 B6 B10 B5 97.35(18) . . . . ?
B11 B6 B10 B5 136.75(19) . . . . ?
B5 B9 B10 B6 36.87(17) . . . . ?
B12 B9 B10 B6 -100.8(2) . . . . ?
B8 B9 B10 B6 -62.8(2) . . . . ?
B4 B9 B10 B6 -0.9(2) . . . . ?
B5 B9 B10 B11 99.96(19) . . . . ?
B12 B9 B10 B11 -37.67(17) . . . . ?
B8 B9 B10 B11 0.3(2) . . . . ?
B4 B9 B10 B11 62.2(2) . . . . ?
B5 B9 B10 B12 137.63(19) . . . . ?
B8 B9 B10 B12 37.93(16) . . . . ?
B4 B9 B10 B12 99.91(19) . . . . ?
B12 B9 B10 B5 -137.63(19) . . . . ?
B8 B9 B10 B5 -99.71(18) . . . . ?
B4 B9 B10 B5 -37.72(17) . . . . ?
C1 B5 B10 B6 -40.18(17) . . . . ?
B9 B5 B10 B6 -138.78(19) . . . . ?
B4 B5 B10 B6 -100.69(19) . . . . ?
C1 B5 B10 B11 -1.9(2) . . . . ?
B9 B5 B10 B11 -100.48(19) . . . . ?
B6 B5 B10 B11 38.30(17) . . . . ?
B4 B5 B10 B11 -62.4(2) . . . . ?
C1 B5 B10 B9 98.60(18) . . . . ?
B6 B5 B10 B9 138.78(19) . . . . ?
B4 B5 B10 B9 38.09(16) . . . . ?
C1 B5 B10 B12 60.8(2) . . . . ?
B9 B5 B10 B12 -37.80(17) . . . . ?
B6 B5 B10 B12 100.98(19) . . . . ?
B4 B5 B10 B12 0.3(2) . . . . ?
C1 C2 B11 B6 38.75(17) . . . . ?
B7 C2 B11 B6 143.64(18) . . . . ?
Fe1 C2 B11 B6 114.24(19) . . . . ?
C1 C2 B11 B12 -64.3(2) . . . . ?
B7 C2 B11 B12 40.58(17) . . . . ?
B6 C2 B11 B12 -103.06(19) . . . . ?
Fe1 C2 B11 B12 11.2(2) . . . . ?
C1 C2 B11 B10 -1.4(2) . . . . ?
B7 C2 B11 B10 103.47(19) . . . . ?
B6 C2 B11 B10 -40.16(16) . . . . ?
Fe1 C2 B11 B10 74.1(2) . . . . ?
C1 C2 B11 B7 -104.89(19) . . . . ?
B6 C2 B11 B7 -143.64(18) . . . . ?
Fe1 C2 B11 B7 -29.40(17) . . . . ?
C1 B6 B11 C2 -34.35(15) . . . . ?
B10 B6 B11 C2 -134.01(18) . . . . ?
B5 B6 B11 C2 -95.09(18) . . . . ?
C1 B6 B11 B12 62.6(2) . . . . ?
C2 B6 B11 B12 96.93(19) . . . . ?
B10 B6 B11 B12 -37.07(17) . . . . ?
B5 B6 B11 B12 1.8(2) . . . . ?
C1 B6 B11 B10 99.66(19) . . . . ?
C2 B6 B11 B10 134.01(18) . . . . ?
B5 B6 B11 B10 38.92(17) . . . . ?
C1 B6 B11 B7 -2.3(2) . . . . ?
C2 B6 B11 B7 32.03(16) . . . . ?
B10 B6 B11 B7 -102.0(2) . . . . ?
B5 B6 B11 B7 -63.1(2) . . . . ?
B6 B10 B11 C2 40.43(16) . . . . ?
B9 B10 B11 C2 -60.5(2) . . . . ?
B12 B10 B11 C2 -98.47(18) . . . . ?
B5 B10 B11 C2 2.0(2) . . . . ?
B9 B10 B11 B6 -100.9(2) . . . . ?
B12 B10 B11 B6 -138.91(19) . . . . ?
B5 B10 B11 B6 -38.42(17) . . . . ?
B6 B10 B11 B12 138.91(19) . . . . ?
B9 B10 B11 B12 37.96(17) . . . . ?
B5 B10 B11 B12 100.49(19) . . . . ?
B6 B10 B11 B7 101.2(2) . . . . ?
B9 B10 B11 B7 0.2(2) . . . . ?
B12 B10 B11 B7 -37.73(17) . . . . ?
B5 B10 B11 B7 62.8(2) . . . . ?
B8 B7 B11 C2 96.00(18) . . . . ?
B12 B7 B11 C2 134.08(18) . . . . ?
Fe1 B7 B11 C2 25.41(15) . . . . ?
C2 B7 B11 B6 -32.99(16) . . . . ?
B8 B7 B11 B6 63.0(2) . . . . ?
B12 B7 B11 B6 101.1(2) . . . . ?
Fe1 B7 B11 B6 -7.6(2) . . . . ?
C2 B7 B11 B12 -134.08(18) . . . . ?
B8 B7 B11 B12 -38.09(16) . . . . ?
Fe1 B7 B11 B12 -108.68(18) . . . . ?
C2 B7 B11 B10 -96.6(2) . . . . ?
B8 B7 B11 B10 -0.6(2) . . . . ?
B12 B7 B11 B10 37.45(17) . . . . ?
Fe1 B7 B11 B10 -71.2(2) . . . . ?
C2 B11 B12 B10 99.84(19) . . . . ?
B6 B11 B12 B10 36.75(17) . . . . ?
B7 B11 B12 B10 138.78(19) . . . . ?
C2 B11 B12 B8 -1.2(2) . . . . ?
B6 B11 B12 B8 -64.3(2) . . . . ?
B10 B11 B12 B8 -101.01(19) . . . . ?
B7 B11 B12 B8 37.77(16) . . . . ?
C2 B11 B12 B9 62.0(2) . . . . ?
B6 B11 B12 B9 -1.1(2) . . . . ?
B10 B11 B12 B9 -37.82(17) . . . . ?
B7 B11 B12 B9 100.96(19) . . . . ?
C2 B11 B12 B7 -38.94(16) . . . . ?
B6 B11 B12 B7 -102.03(19) . . . . ?
B10 B11 B12 B7 -138.78(19) . . . . ?
B6 B10 B12 B11 -36.65(17) . . . . ?
B9 B10 B12 B11 -137.45(19) . . . . ?
B5 B10 B12 B11 -100.01(19) . . . . ?
B6 B10 B12 B8 62.7(2) . . . . ?
B11 B10 B12 B8 99.37(19) . . . . ?
B9 B10 B12 B8 -38.08(16) . . . . ?
B5 B10 B12 B8 -0.6(2) . . . . ?
B6 B10 B12 B9 100.8(2) . . . . ?
B11 B10 B12 B9 137.45(19) . . . . ?
B5 B10 B12 B9 37.44(17) . . . . ?
B6 B10 B12 B7 0.7(2) . . . . ?
B11 B10 B12 B7 37.32(17) . . . . ?
B9 B10 B12 B7 -100.13(19) . . . . ?
B5 B10 B12 B7 -62.7(2) . . . . ?
O1 B8 B12 B11 -152.65(18) . . . . ?
B7 B8 B12 B11 -38.66(17) . . . . ?
B4 B8 B12 B11 63.8(2) . . . . ?
B9 B8 B12 B11 101.01(19) . . . . ?
Fe1 B8 B12 B11 -7.8(2) . . . . ?
O1 B8 B12 B10 144.30(18) . . . . ?
B7 B8 B12 B10 -101.71(19) . . . . ?
B4 B8 B12 B10 0.8(2) . . . . ?
B9 B8 B12 B10 37.96(16) . . . . ?
Fe1 B8 B12 B10 -70.9(2) . . . . ?
O1 B8 B12 B9 106.3(2) . . . . ?
B7 B8 B12 B9 -139.67(18) . . . . ?
B4 B8 B12 B9 -37.18(17) . . . . ?
Fe1 B8 B12 B9 -108.84(17) . . . . ?
O1 B8 B12 B7 -114.0(2) . . . . ?
B4 B8 B12 B7 102.49(19) . . . . ?
B9 B8 B12 B7 139.67(18) . . . . ?
Fe1 B8 B12 B7 30.83(16) . . . . ?
B5 B9 B12 B11 -0.1(2) . . . . ?
B10 B9 B12 B11 37.88(17) . . . . ?
B8 B9 B12 B11 -99.41(19) . . . . ?
B4 B9 B12 B11 -63.9(2) . . . . ?
B5 B9 B12 B10 -38.00(17) . . . . ?
B8 B9 B12 B10 -137.29(18) . . . . ?
B4 B9 B12 B10 -101.81(19) . . . . ?
B5 B9 B12 B8 99.29(18) . . . . ?
B10 B9 B12 B8 137.29(18) . . . . ?
B4 B9 B12 B8 35.48(16) . . . . ?
B5 B9 B12 B7 63.8(2) . . . . ?
B10 B9 B12 B7 101.80(19) . . . . ?
B8 B9 B12 B7 -35.48(16) . . . . ?
B4 B9 B12 B7 0.0(2) . . . . ?
C2 B7 B12 B11 38.91(16) . . . . ?
B8 B7 B12 B11 136.57(19) . . . . ?
Fe1 B7 B12 B11 105.70(18) . . . . ?
C2 B7 B12 B10 1.8(2) . . . . ?
B8 B7 B12 B10 99.50(19) . . . . ?
B11 B7 B12 B10 -37.07(17) . . . . ?
Fe1 B7 B12 B10 68.6(2) . . . . ?
C2 B7 B12 B8 -97.67(18) . . . . ?
B11 B7 B12 B8 -136.57(19) . . . . ?
Fe1 B7 B12 B8 -30.88(15) . . . . ?
C2 B7 B12 B9 -61.6(2) . . . . ?
B8 B7 B12 B9 36.12(16) . . . . ?
B11 B7 B12 B9 -100.46(19) . . . . ?
Fe1 B7 B12 B9 5.2(2) . . . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_st20
_database_code_depnum_ccdc_archive 'CCDC 2278483'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H40 B18 Fe O2'
_chemical_formula_sum            'C12 H40 B18 Fe O2'
_chemical_formula_weight         466.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   13.5862(8)
_cell_length_b                   19.2934(11)
_cell_length_c                   9.7040(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.0356(18)
_cell_angle_gamma                90
_cell_volume                     2540.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.94

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2773
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         27.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.500
_diffrn_reflns_point_group_measured_fraction_full 0.501
_reflns_number_total             2773
_reflns_number_gt                2111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_refine_special_details          
;
Crystal is twinning. Twin law was determined by the Cell_now program.
 Twin law to convert hkl from first to     -0.996  -0.044   0.010
 the second domain (SHELXL TWIN matrix):   -0.022   0.999  -0.020
                                           -0.009  -0.055  -1.003
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.06(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2773
_refine_ls_number_parameters     302
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.92471(7) 0.25179(3) 0.54198(8) 0.01884(13) Uani 1 1 d . . . . .
O1 O 1.05342(19) 0.37848(14) 0.4594(3) 0.0229(6) Uani 1 1 d . . . . .
C1 C 0.8185(3) 0.2926(2) 0.6600(5) 0.0257(11) Uani 1 1 d . . . . .
H1 H 0.7504 0.2611 0.6366 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9123(5) 0.2609(2) 0.7517(6) 0.0240(13) Uani 1 1 d . . . . .
H2 H 0.9122 0.2069 0.7944 0.029 Uiso 1 1 calc R U . . .
C3 C 1.1615(3) 0.3804(2) 0.4896(4) 0.0320(10) Uani 1 1 d . . . . .
H3A H 1.1947 0.3581 0.4127 0.038 Uiso 1 1 calc R U . . .
H3B H 1.1778 0.3532 0.5744 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1999(4) 0.4524(3) 0.5088(5) 0.0462(13) Uani 1 1 d . . . . .
H4A H 1.2693 0.4508 0.5418 0.069 Uiso 1 1 calc R U . . .
H4B H 1.1615 0.4767 0.5767 0.069 Uiso 1 1 calc R U . . .
H4C H 1.1941 0.4772 0.4206 0.069 Uiso 1 1 calc R U . . .
C5 C 1.0161(3) 0.4204(2) 0.3415(4) 0.0286(10) Uani 1 1 d . . . . .
H5B H 1.0310 0.4699 0.3598 0.034 Uiso 1 1 calc R U . . .
H5C H 0.9436 0.4152 0.3301 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0621(4) 0.3984(3) 0.2102(4) 0.0412(12) Uani 1 1 d . . . . .
H6A H 1.0306 0.4235 0.1319 0.062 Uiso 1 1 calc R U . . .
H6B H 1.0528 0.3485 0.1966 0.062 Uiso 1 1 calc R U . . .
H6C H 1.1327 0.4091 0.2169 0.062 Uiso 1 1 calc R U . . .
B4 B 0.8537(4) 0.3507(3) 0.5383(6) 0.0215(14) Uani 1 1 d . . . . .
H4 H 0.8153 0.3616 0.4357 0.026 Uiso 1 1 calc R U . . .
B5 B 0.8021(4) 0.3788(3) 0.6939(6) 0.0313(14) Uani 1 1 d . . . . .
H5 H 0.7291 0.4058 0.6902 0.038 Uiso 1 1 calc R U . . .
B6 B 0.8366(4) 0.3202(3) 0.8296(6) 0.0331(14) Uani 1 1 d . . . . .
H6 H 0.7872 0.3080 0.9152 0.040 Uiso 1 1 calc R U . . .
B7 B 1.0211(4) 0.2931(3) 0.6999(5) 0.0221(12) Uani 1 1 d . . . . .
H7 H 1.0942 0.2661 0.7044 0.027 Uiso 1 1 calc R U . . .
B8 B 0.9827(4) 0.3525(3) 0.5688(5) 0.0195(14) Uani 1 1 d . . . . .
B9 B 0.9091(4) 0.4199(3) 0.6399(6) 0.0271(13) Uani 1 1 d . . . . .
H9 H 0.9093 0.4747 0.6017 0.032 Uiso 1 1 calc R U . . .
B10 B 0.8972(4) 0.4000(3) 0.8178(6) 0.0320(14) Uani 1 1 d . . . . .
H10 H 0.8885 0.4418 0.8964 0.038 Uiso 1 1 calc R U . . .
B11 B 0.9652(4) 0.3230(3) 0.8550(5) 0.0290(13) Uani 1 1 d . . . . .
H11 H 1.0016 0.3131 0.9594 0.035 Uiso 1 1 calc R U . . .
B12 B 1.0106(4) 0.3842(3) 0.7405(5) 0.0258(12) Uani 1 1 d . . . . .
H12 H 1.0777 0.4160 0.7686 0.031 Uiso 1 1 calc R U . . .
O1A O 1.05893(19) 0.13030(14) 0.6609(3) 0.0215(6) Uani 1 1 d . . . . .
C1A C 0.8307(3) 0.2076(3) 0.3986(5) 0.0276(12) Uani 1 1 d . . . . .
H1A H 0.7591 0.2362 0.4020 0.033 Uiso 1 1 calc R U . . .
C2A C 0.9263(5) 0.2433(2) 0.3375(6) 0.0275(15) Uani 1 1 d . . . . .
H2A H 0.9241 0.2977 0.2976 0.033 Uiso 1 1 calc R U . . .
C3A C 1.1669(3) 0.1347(2) 0.6579(4) 0.0301(10) Uani 1 1 d . . . . .
H3AA H 1.1932 0.1570 0.7440 0.036 Uiso 1 1 calc R U . . .
H3AB H 1.1841 0.1646 0.5797 0.036 Uiso 1 1 calc R U . . .
C4A C 1.2154(4) 0.0654(2) 0.6435(5) 0.0483(14) Uani 1 1 d . . . . .
H4AA H 1.2848 0.0720 0.6238 0.072 Uiso 1 1 calc R U . . .
H4AB H 1.1819 0.0397 0.5676 0.072 Uiso 1 1 calc R U . . .
H4AC H 1.2111 0.0393 0.7295 0.072 Uiso 1 1 calc R U . . .
C5A C 1.0203(3) 0.0831(2) 0.7656(4) 0.0321(10) Uani 1 1 d . . . . .
H5AA H 1.0407 0.0349 0.7467 0.039 Uiso 1 1 calc R U . . .
H5AB H 0.9474 0.0848 0.7608 0.039 Uiso 1 1 calc R U . . .
C6A C 1.0591(4) 0.1043(3) 0.9071(4) 0.0445(13) Uani 1 1 d . . . . .
H6AA H 1.0287 0.0756 0.9764 0.067 Uiso 1 1 calc R U . . .
H6AB H 1.0433 0.1531 0.9226 0.067 Uiso 1 1 calc R U . . .
H6AC H 1.1308 0.0980 0.9145 0.067 Uiso 1 1 calc R U . . .
B4A B 0.8615(5) 0.1514(3) 0.5290(6) 0.0241(15) Uani 1 1 d . . . . .
H4D H 0.8176 0.1390 0.6203 0.029 Uiso 1 1 calc R U . . .
B5A B 0.8222(5) 0.1212(3) 0.3604(6) 0.0316(14) Uani 1 1 d . . . . .
H5A H 0.7519 0.0914 0.3439 0.038 Uiso 1 1 calc R U . . .
B6A B 0.8625(4) 0.1815(3) 0.2376(6) 0.0330(14) Uani 1 1 d . . . . .
H6D H 0.8189 0.1922 0.1387 0.040 Uiso 1 1 calc R U . . .
B7A B 1.0336(4) 0.2150(3) 0.4162(5) 0.0233(12) Uani 1 1 d . . . . .
H7A H 1.1044 0.2444 0.4320 0.028 Uiso 1 1 calc R U . . .
B8A B 0.9921(4) 0.1541(3) 0.5343(5) 0.0210(14) Uani 1 1 d . . . . .
B9A B 0.9286(4) 0.0857(3) 0.4432(6) 0.0261(13) Uani 1 1 d . . . . .
H9A H 0.9304 0.0309 0.4815 0.031 Uiso 1 1 calc R U . . .
B10A B 0.9270(5) 0.1048(3) 0.2640(6) 0.0331(14) Uani 1 1 d . . . . .
H10A H 0.9268 0.0633 0.1831 0.040 Uiso 1 1 calc R U . . .
B11A B 0.9906(4) 0.1843(3) 0.2484(5) 0.0308(13) Uani 1 1 d . . . . .
H11A H 1.0327 0.1967 0.1554 0.037 Uiso 1 1 calc R U . . .
B12A B 1.0333(4) 0.1239(3) 0.3722(6) 0.0270(13) Uani 1 1 d . . . . .
H12A H 1.1036 0.0945 0.3623 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2A 1.992(6) . ?
Fe1 C1A 2.026(5) . ?
Fe1 C1 2.047(5) . ?
Fe1 C2 2.059(5) . ?
Fe1 B7A 2.092(6) . ?
Fe1 B8A 2.099(7) . ?
Fe1 B8 2.107(6) . ?
Fe1 B7 2.118(5) . ?
Fe1 B4A 2.120(6) . ?
Fe1 B4 2.137(6) . ?
O1 C5 1.469(4) . ?
O1 C3 1.483(5) . ?
O1 B8 1.552(6) . ?
C1 C2 1.634(7) . ?
C1 B5 1.712(7) . ?
C1 B4 1.714(8) . ?
C1 B6 1.734(7) . ?
C1 H1 1.1200 . ?
C2 B11 1.698(7) . ?
C2 B7 1.705(8) . ?
C2 B6 1.738(8) . ?
C2 H2 1.1200 . ?
C3 C4 1.494(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.509(6) . ?
C5 H5B 0.9900 . ?
C5 H5C 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B4 B8 1.762(7) . ?
B4 B5 1.783(8) . ?
B4 B9 1.801(8) . ?
B4 H4 1.1200 . ?
B5 B9 1.759(8) . ?
B5 B10 1.765(8) . ?
B5 B6 1.779(8) . ?
B5 H5 1.1200 . ?
B6 B11 1.753(9) . ?
B6 B10 1.753(8) . ?
B6 H6 1.1200 . ?
B7 B8 1.770(8) . ?
B7 B12 1.810(7) . ?
B7 B11 1.816(7) . ?
B7 H7 1.1200 . ?
B8 B12 1.796(7) . ?
B8 B9 1.801(8) . ?
B9 B10 1.784(7) . ?
B9 B12 1.785(8) . ?
B9 H9 1.1200 . ?
B10 B12 1.776(8) . ?
B10 B11 1.776(8) . ?
B10 H10 1.1200 . ?
B11 B12 1.756(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
O1A C3A 1.471(4) . ?
O1A C5A 1.481(5) . ?
O1A B8A 1.558(6) . ?
C1A C2A 1.610(8) . ?
C1A B4A 1.702(8) . ?
C1A B5A 1.710(7) . ?
C1A B6A 1.718(8) . ?
C1A H1A 1.1200 . ?
C2A B11A 1.699(8) . ?
C2A B7A 1.700(8) . ?
C2A B6A 1.738(8) . ?
C2A H2A 1.1200 . ?
C3A C4A 1.500(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.501(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
B4A B8A 1.773(7) . ?
B4A B5A 1.791(8) . ?
B4A B9A 1.792(8) . ?
B4A H4D 1.1200 . ?
B5A B9A 1.755(8) . ?
B5A B6A 1.773(8) . ?
B5A B10A 1.773(9) . ?
B5A H5A 1.1200 . ?
B6A B10A 1.733(8) . ?
B6A B11A 1.740(8) . ?
B6A H6D 1.1200 . ?
B7A B8A 1.756(8) . ?
B7A B11A 1.801(7) . ?
B7A B12A 1.808(7) . ?
B7A H7A 1.1200 . ?
B8A B9A 1.784(8) . ?
B8A B12A 1.795(8) . ?
B9A B12A 1.774(8) . ?
B9A B10A 1.777(7) . ?
B9A H9A 1.1200 . ?
B10A B11A 1.772(8) . ?
B10A B12A 1.779(8) . ?
B10A H10A 1.1200 . ?
B11A B12A 1.750(7) . ?
B11A H11A 1.1200 . ?
B12A H12A 1.1200 . ?

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
C2A Fe1 C1A 47.2(2) . . ?
C2A Fe1 C1 129.3(2) . . ?
C1A Fe1 C1 96.2(2) . . ?
C2A Fe1 C2 175.9(3) . . ?
C1A Fe1 C2 129.3(2) . . ?
C1 Fe1 C2 46.9(2) . . ?
C2A Fe1 B7A 49.1(2) . . ?
C1A Fe1 B7A 84.0(2) . . ?
C1 Fe1 B7A 177.1(2) . . ?
C2 Fe1 B7A 134.7(2) . . ?
C2A Fe1 B8A 82.1(2) . . ?
C1A Fe1 B8A 81.8(2) . . ?
C1 Fe1 B8A 133.4(2) . . ?
C2 Fe1 B8A 99.8(2) . . ?
B7A Fe1 B8A 49.5(2) . . ?
C2A Fe1 B8 100.11(19) . . ?
C1A Fe1 B8 133.7(2) . . ?
C1 Fe1 B8 81.2(2) . . ?
C2 Fe1 B8 81.3(2) . . ?
B7A Fe1 B8 96.5(2) . . ?
B8A Fe1 B8 132.2(2) . . ?
C2A Fe1 B7 135.5(2) . . ?
C1A Fe1 B7 176.6(2) . . ?
C1 Fe1 B7 83.0(2) . . ?
C2 Fe1 B7 48.1(2) . . ?
B7A Fe1 B7 96.9(2) . . ?
B8A Fe1 B7 96.3(2) . . ?
B8 Fe1 B7 49.5(2) . . ?
C2A Fe1 B4A 83.8(2) . . ?
C1A Fe1 B4A 48.4(2) . . ?
C1 Fe1 B4A 95.1(2) . . ?
C2 Fe1 B4A 94.7(2) . . ?
B7A Fe1 B4A 87.2(2) . . ?
B8A Fe1 B4A 49.68(19) . . ?
B8 Fe1 B4A 175.8(3) . . ?
B7 Fe1 B4A 128.3(2) . . ?
C2A Fe1 B4 94.9(2) . . ?
C1A Fe1 B4 95.6(2) . . ?
C1 Fe1 B4 48.3(2) . . ?
C2 Fe1 B4 83.1(2) . . ?
B7A Fe1 B4 128.8(2) . . ?
B8A Fe1 B4 176.9(3) . . ?
B8 Fe1 B4 49.05(18) . . ?
B7 Fe1 B4 86.4(2) . . ?
B4A Fe1 B4 129.3(3) . . ?
C5 O1 C3 116.0(3) . . ?
C5 O1 B8 120.7(3) . . ?
C3 O1 B8 121.0(3) . . ?
C2 C1 B5 111.4(4) . . ?
C2 C1 B4 112.4(4) . . ?
B5 C1 B4 62.7(3) . . ?
C2 C1 B6 62.0(3) . . ?
B5 C1 B6 62.2(3) . . ?
B4 C1 B6 115.0(4) . . ?
C2 C1 Fe1 66.9(2) . . ?
B5 C1 Fe1 125.7(3) . . ?
B4 C1 Fe1 68.6(3) . . ?
B6 C1 Fe1 125.5(3) . . ?
C2 C1 H1 121.2 . . ?
B5 C1 H1 117.0 . . ?
B4 C1 H1 118.3 . . ?
B6 C1 H1 115.7 . . ?
Fe1 C1 H1 106.0 . . ?
C1 C2 B11 110.5(4) . . ?
C1 C2 B7 111.5(4) . . ?
B11 C2 B7 64.5(3) . . ?
C1 C2 B6 61.8(3) . . ?
B11 C2 B6 61.3(3) . . ?
B7 C2 B6 115.5(4) . . ?
C1 C2 Fe1 66.2(3) . . ?
B11 C2 Fe1 126.1(4) . . ?
B7 C2 Fe1 67.7(3) . . ?
B6 C2 Fe1 124.6(4) . . ?
C1 C2 H2 122.2 . . ?
B11 C2 H2 116.5 . . ?
B7 C2 H2 117.7 . . ?
B6 C2 H2 116.0 . . ?
Fe1 C2 H2 106.7 . . ?
O1 C3 C4 112.5(4) . . ?
O1 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
O1 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C6 111.2(4) . . ?
O1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
O1 C5 H5C 109.4 . . ?
C6 C5 H5C 109.4 . . ?
H5B C5 H5C 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 B4 B8 102.1(4) . . ?
C1 B4 B5 58.6(3) . . ?
B8 B4 B5 106.5(4) . . ?
C1 B4 B9 103.4(4) . . ?
B8 B4 B9 60.7(3) . . ?
B5 B4 B9 58.8(3) . . ?
C1 B4 Fe1 63.1(3) . . ?
B8 B4 Fe1 64.6(3) . . ?
B5 B4 Fe1 117.1(4) . . ?
B9 B4 Fe1 118.6(4) . . ?
C1 B4 H4 126.9 . . ?
B8 B4 H4 124.0 . . ?
B5 B4 H4 120.6 . . ?
B9 B4 H4 120.6 . . ?
Fe1 B4 H4 111.8 . . ?
C1 B5 B9 105.3(4) . . ?
C1 B5 B10 105.0(4) . . ?
B9 B5 B10 60.8(3) . . ?
C1 B5 B6 59.5(3) . . ?
B9 B5 B6 108.5(4) . . ?
B10 B5 B6 59.3(3) . . ?
C1 B5 B4 58.7(3) . . ?
B9 B5 B4 61.1(3) . . ?
B10 B5 B4 109.9(4) . . ?
B6 B5 B4 109.4(4) . . ?
C1 B5 H5 124.7 . . ?
B9 B5 H5 121.7 . . ?
B10 B5 H5 121.9 . . ?
B6 B5 H5 121.1 . . ?
B4 B5 H5 120.2 . . ?
C1 B6 C2 56.2(3) . . ?
C1 B6 B11 103.5(4) . . ?
C2 B6 B11 58.2(3) . . ?
C1 B6 B10 104.6(4) . . ?
C2 B6 B10 105.0(4) . . ?
B11 B6 B10 60.9(3) . . ?
C1 B6 B5 58.3(3) . . ?
C2 B6 B5 103.6(4) . . ?
B11 B6 B5 107.8(4) . . ?
B10 B6 B5 60.0(3) . . ?
C1 B6 H6 125.4 . . ?
C2 B6 H6 125.1 . . ?
B11 B6 H6 122.3 . . ?
B10 B6 H6 122.3 . . ?
B5 B6 H6 122.5 . . ?
C2 B7 B8 102.7(4) . . ?
C2 B7 B12 102.1(4) . . ?
B8 B7 B12 60.2(3) . . ?
C2 B7 B11 57.6(3) . . ?
B8 B7 B11 105.6(4) . . ?
B12 B7 B11 57.9(3) . . ?
C2 B7 Fe1 64.1(2) . . ?
B8 B7 Fe1 64.9(3) . . ?
B12 B7 Fe1 118.0(3) . . ?
B11 B7 Fe1 116.7(3) . . ?
C2 B7 H7 126.9 . . ?
B8 B7 H7 123.8 . . ?
B12 B7 H7 121.6 . . ?
B11 B7 H7 121.6 . . ?
Fe1 B7 H7 111.5 . . ?
O1 B8 B4 122.5(4) . . ?
O1 B8 B7 122.1(4) . . ?
B4 B8 B7 111.1(4) . . ?
O1 B8 B12 114.6(4) . . ?
B4 B8 B12 108.8(4) . . ?
B7 B8 B12 61.0(3) . . ?
O1 B8 B9 113.9(4) . . ?
B4 B8 B9 60.7(3) . . ?
B7 B8 B9 110.0(4) . . ?
B12 B8 B9 59.5(3) . . ?
O1 B8 Fe1 117.0(3) . . ?
B4 B8 Fe1 66.3(3) . . ?
B7 B8 Fe1 65.6(3) . . ?
B12 B8 Fe1 119.2(3) . . ?
B9 B8 Fe1 120.1(3) . . ?
B5 B9 B10 59.7(3) . . ?
B5 B9 B12 106.8(4) . . ?
B10 B9 B12 59.7(3) . . ?
B5 B9 B8 105.8(4) . . ?
B10 B9 B8 107.2(4) . . ?
B12 B9 B8 60.1(3) . . ?
B5 B9 B4 60.1(3) . . ?
B10 B9 B4 108.2(4) . . ?
B12 B9 B4 107.5(4) . . ?
B8 B9 B4 58.6(3) . . ?
B5 B9 H9 122.7 . . ?
B10 B9 H9 121.7 . . ?
B12 B9 H9 122.0 . . ?
B8 B9 H9 123.0 . . ?
B4 B9 H9 121.8 . . ?
B6 B10 B5 60.8(3) . . ?
B6 B10 B12 107.3(4) . . ?
B5 B10 B12 107.0(4) . . ?
B6 B10 B11 59.5(3) . . ?
B5 B10 B11 107.4(4) . . ?
B12 B10 B11 59.3(3) . . ?
B6 B10 B9 108.6(4) . . ?
B5 B10 B9 59.4(3) . . ?
B12 B10 B9 60.2(3) . . ?
B11 B10 B9 107.7(4) . . ?
B6 B10 H10 121.4 . . ?
B5 B10 H10 122.1 . . ?
B12 B10 H10 122.4 . . ?
B11 B10 H10 122.3 . . ?
B9 B10 H10 121.5 . . ?
C2 B11 B6 60.5(3) . . ?
C2 B11 B12 104.7(4) . . ?
B6 B11 B12 108.2(4) . . ?
C2 B11 B10 105.7(4) . . ?
B6 B11 B10 59.6(3) . . ?
B12 B11 B10 60.4(3) . . ?
C2 B11 B7 57.9(3) . . ?
B6 B11 B7 109.3(4) . . ?
B12 B11 B7 60.8(3) . . ?
B10 B11 B7 109.5(4) . . ?
C2 B11 H11 124.5 . . ?
B6 B11 H11 120.8 . . ?
B12 B11 H11 122.3 . . ?
B10 B11 H11 121.8 . . ?
B7 B11 H11 120.7 . . ?
B11 B12 B10 60.4(3) . . ?
B11 B12 B9 108.5(4) . . ?
B10 B12 B9 60.1(3) . . ?
B11 B12 B8 107.1(4) . . ?
B10 B12 B8 107.7(4) . . ?
B9 B12 B8 60.4(3) . . ?
B11 B12 B7 61.2(3) . . ?
B10 B12 B7 109.8(4) . . ?
B9 B12 B7 108.9(4) . . ?
B8 B12 B7 58.8(3) . . ?
B11 B12 H12 121.5 . . ?
B10 B12 H12 121.1 . . ?
B9 B12 H12 121.2 . . ?
B8 B12 H12 122.8 . . ?
B7 B12 H12 120.8 . . ?
C3A O1A C5A 116.0(3) . . ?
C3A O1A B8A 120.5(3) . . ?
C5A O1A B8A 120.6(3) . . ?
C2A C1A B4A 112.0(4) . . ?
C2A C1A B5A 112.6(4) . . ?
B4A C1A B5A 63.3(3) . . ?
C2A C1A B6A 62.9(3) . . ?
B4A C1A B6A 115.2(4) . . ?
B5A C1A B6A 62.3(3) . . ?
C2A C1A Fe1 65.3(3) . . ?
B4A C1A Fe1 68.7(3) . . ?
B5A C1A Fe1 126.3(3) . . ?
B6A C1A Fe1 124.6(3) . . ?
C2A C1A H1A 121.3 . . ?
B4A C1A H1A 118.1 . . ?
B5A C1A H1A 115.9 . . ?
B6A C1A H1A 115.6 . . ?
Fe1 C1A H1A 106.8 . . ?
C1A C2A B11A 110.4(4) . . ?
C1A C2A B7A 112.8(4) . . ?
B11A C2A B7A 64.0(3) . . ?
C1A C2A B6A 61.6(3) . . ?
B11A C2A B6A 60.8(3) . . ?
B7A C2A B6A 114.9(4) . . ?
C1A C2A Fe1 67.5(3) . . ?
B11A C2A Fe1 126.5(4) . . ?
B7A C2A Fe1 68.5(3) . . ?
B6A C2A Fe1 125.5(4) . . ?
C1A C2A H2A 121.4 . . ?
B11A C2A H2A 117.2 . . ?
B7A C2A H2A 117.6 . . ?
B6A C2A H2A 116.5 . . ?
Fe1 C2A H2A 105.4 . . ?
O1A C3A C4A 113.2(4) . . ?
O1A C3A H3AA 108.9 . . ?
C4A C3A H3AA 108.9 . . ?
O1A C3A H3AB 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.8 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O1A C5A C6A 109.9(4) . . ?
O1A C5A H5AA 109.7 . . ?
C6A C5A H5AA 109.7 . . ?
O1A C5A H5AB 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
H5AA C5A H5AB 108.2 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C1A B4A B8A 102.1(5) . . ?
C1A B4A B5A 58.6(3) . . ?
B8A B4A B5A 106.6(4) . . ?
C1A B4A B9A 102.5(4) . . ?
B8A B4A B9A 60.1(4) . . ?
B5A B4A B9A 58.7(3) . . ?
C1A B4A Fe1 62.9(3) . . ?
B8A B4A Fe1 64.5(3) . . ?
B5A B4A Fe1 116.8(4) . . ?
B9A B4A Fe1 117.4(4) . . ?
C1A B4A H4D 127.1 . . ?
B8A B4A H4D 123.9 . . ?
B5A B4A H4D 120.5 . . ?
B9A B4A H4D 121.5 . . ?
Fe1 B4A H4D 112.3 . . ?
C1A B5A B9A 103.7(4) . . ?
C1A B5A B6A 59.1(3) . . ?
B9A B5A B6A 106.7(4) . . ?
C1A B5A B10A 104.0(4) . . ?
B9A B5A B10A 60.5(3) . . ?
B6A B5A B10A 58.5(3) . . ?
C1A B5A B4A 58.1(3) . . ?
B9A B5A B4A 60.7(3) . . ?
B6A B5A B4A 108.2(4) . . ?
B10A B5A B4A 109.4(4) . . ?
C1A B5A H5A 125.4 . . ?
B9A B5A H5A 122.7 . . ?
B6A B5A H5A 122.2 . . ?
B10A B5A H5A 122.3 . . ?
B4A B5A H5A 120.6 . . ?
C1A B6A B10A 105.4(4) . . ?
C1A B6A C2A 55.5(3) . . ?
B10A B6A C2A 105.7(4) . . ?
C1A B6A B11A 103.6(4) . . ?
B10A B6A B11A 61.4(3) . . ?
C2A B6A B11A 58.5(3) . . ?
C1A B6A B5A 58.6(3) . . ?
B10A B6A B5A 60.8(3) . . ?
C2A B6A B5A 103.7(4) . . ?
B11A B6A B5A 108.9(4) . . ?
C1A B6A H6D 125.4 . . ?
B10A B6A H6D 121.6 . . ?
C2A B6A H6D 125.3 . . ?
B11A B6A H6D 121.8 . . ?
B5A B6A H6D 121.9 . . ?
C2A B7A B8A 102.1(4) . . ?
C2A B7A B11A 58.0(3) . . ?
B8A B7A B11A 105.7(4) . . ?
C2A B7A B12A 102.4(4) . . ?
B8A B7A B12A 60.5(3) . . ?
B11A B7A B12A 58.0(3) . . ?
C2A B7A Fe1 62.4(3) . . ?
B8A B7A Fe1 65.4(3) . . ?
B11A B7A Fe1 115.7(3) . . ?
B12A B7A Fe1 118.3(3) . . ?
C2A B7A H7A 127.5 . . ?
B8A B7A H7A 123.6 . . ?
B11A B7A H7A 121.7 . . ?
B12A B7A H7A 121.1 . . ?
Fe1 B7A H7A 112.1 . . ?
O1A B8A B7A 121.2(4) . . ?
O1A B8A B4A 123.7(4) . . ?
B7A B8A B4A 110.9(4) . . ?
O1A B8A B9A 114.8(4) . . ?
B7A B8A B9A 109.6(4) . . ?
B4A B8A B9A 60.5(4) . . ?
O1A B8A B12A 113.6(4) . . ?
B7A B8A B12A 61.2(3) . . ?
B4A B8A B12A 108.9(4) . . ?
B9A B8A B12A 59.4(3) . . ?
O1A B8A Fe1 118.3(3) . . ?
B7A B8A Fe1 65.0(3) . . ?
B4A B8A Fe1 65.8(3) . . ?
B9A B8A Fe1 118.8(4) . . ?
B12A B8A Fe1 118.7(3) . . ?
B5A B9A B12A 108.6(4) . . ?
B5A B9A B10A 60.3(3) . . ?
B12A B9A B10A 60.1(3) . . ?
B5A B9A B8A 107.6(4) . . ?
B12A B9A B8A 60.6(3) . . ?
B10A B9A B8A 108.2(4) . . ?
B5A B9A B4A 60.6(3) . . ?
B12A B9A B4A 109.0(4) . . ?
B10A B9A B4A 109.2(4) . . ?
B8A B9A B4A 59.4(3) . . ?
B5A B9A H9A 121.6 . . ?
B12A B9A H9A 121.1 . . ?
B10A B9A H9A 121.3 . . ?
B8A B9A H9A 122.1 . . ?
B4A B9A H9A 121.1 . . ?
B6A B10A B11A 59.5(3) . . ?
B6A B10A B5A 60.7(3) . . ?
B11A B10A B5A 107.4(4) . . ?
B6A B10A B9A 107.5(4) . . ?
B11A B10A B9A 106.4(3) . . ?
B5A B10A B9A 59.3(3) . . ?
B6A B10A B12A 107.4(4) . . ?
B11A B10A B12A 59.1(3) . . ?
B5A B10A B12A 107.5(4) . . ?
B9A B10A B12A 59.8(3) . . ?
B6A B10A H10A 121.7 . . ?
B11A B10A H10A 122.8 . . ?
B5A B10A H10A 121.7 . . ?
B9A B10A H10A 122.5 . . ?
B12A B10A H10A 122.2 . . ?
C2A B11A B6A 60.7(4) . . ?
C2A B11A B12A 104.9(4) . . ?
B6A B11A B12A 108.4(4) . . ?
C2A B11A B10A 105.7(4) . . ?
B6A B11A B10A 59.1(3) . . ?
B12A B11A B10A 60.7(3) . . ?
C2A B11A B7A 58.0(3) . . ?
B6A B11A B7A 109.9(4) . . ?
B12A B11A B7A 61.2(3) . . ?
B10A B11A B7A 110.1(4) . . ?
C2A B11A H11A 124.4 . . ?
B6A B11A H11A 120.7 . . ?
B12A B11A H11A 122.1 . . ?
B10A B11A H11A 121.8 . . ?
B7A B11A H11A 120.2 . . ?
B11A B12A B9A 107.4(4) . . ?
B11A B12A B10A 60.3(3) . . ?
B9A B12A B10A 60.0(3) . . ?
B11A B12A B8A 106.1(4) . . ?
B9A B12A B8A 60.0(3) . . ?
B10A B12A B8A 107.6(4) . . ?
B11A B12A B7A 60.8(3) . . ?
B9A B12A B7A 107.7(4) . . ?
B10A B12A B7A 109.4(4) . . ?
B8A B12A B7A 58.3(3) . . ?
B11A B12A H12A 122.2 . . ?
B9A B12A H12A 121.9 . . ?
B10A B12A H12A 121.0 . . ?
B8A B12A H12A 123.1 . . ?
B7A B12A H12A 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B5 C1 C2 B11 0.6(6) . . . . ?
B4 C1 C2 B11 68.8(5) . . . . ?
B6 C1 C2 B11 -38.6(4) . . . . ?
Fe1 C1 C2 B11 121.5(4) . . . . ?
B5 C1 C2 B7 -69.2(5) . . . . ?
B4 C1 C2 B7 -0.9(5) . . . . ?
B6 C1 C2 B7 -108.3(4) . . . . ?
Fe1 C1 C2 B7 51.8(3) . . . . ?
B5 C1 C2 B6 39.1(4) . . . . ?
B4 C1 C2 B6 107.4(4) . . . . ?
Fe1 C1 C2 B6 160.1(3) . . . . ?
B5 C1 C2 Fe1 -120.9(4) . . . . ?
B4 C1 C2 Fe1 -52.7(3) . . . . ?
B6 C1 C2 Fe1 -160.1(3) . . . . ?
C5 O1 C3 C4 54.8(5) . . . . ?
B8 O1 C3 C4 -107.9(4) . . . . ?
C3 O1 C5 C6 58.7(5) . . . . ?
B8 O1 C5 C6 -138.6(4) . . . . ?
C2 C1 B4 B8 -1.3(5) . . . . ?
B5 C1 B4 B8 102.1(5) . . . . ?
B6 C1 B4 B8 67.2(5) . . . . ?
Fe1 C1 B4 B8 -53.1(3) . . . . ?
C2 C1 B4 B5 -103.4(4) . . . . ?
B6 C1 B4 B5 -34.9(4) . . . . ?
Fe1 C1 B4 B5 -155.2(3) . . . . ?
C2 C1 B4 B9 -63.7(5) . . . . ?
B5 C1 B4 B9 39.7(4) . . . . ?
B6 C1 B4 B9 4.8(5) . . . . ?
Fe1 C1 B4 B9 -115.5(4) . . . . ?
C2 C1 B4 Fe1 51.8(3) . . . . ?
B5 C1 B4 Fe1 155.2(3) . . . . ?
B6 C1 B4 Fe1 120.3(4) . . . . ?
C2 C1 B5 B9 63.7(5) . . . . ?
B4 C1 B5 B9 -41.3(4) . . . . ?
B6 C1 B5 B9 102.8(4) . . . . ?
Fe1 C1 B5 B9 -12.5(6) . . . . ?
C2 C1 B5 B10 0.5(5) . . . . ?
B4 C1 B5 B10 -104.5(4) . . . . ?
B6 C1 B5 B10 39.6(3) . . . . ?
Fe1 C1 B5 B10 -75.8(5) . . . . ?
C2 C1 B5 B6 -39.1(4) . . . . ?
B4 C1 B5 B6 -144.1(4) . . . . ?
Fe1 C1 B5 B6 -115.4(4) . . . . ?
C2 C1 B5 B4 105.0(4) . . . . ?
B6 C1 B5 B4 144.1(4) . . . . ?
Fe1 C1 B5 B4 28.7(4) . . . . ?
B8 B4 B5 C1 -94.3(5) . . . . ?
B9 B4 B5 C1 -133.4(4) . . . . ?
Fe1 B4 B5 C1 -24.8(3) . . . . ?
C1 B4 B5 B9 133.4(4) . . . . ?
B8 B4 B5 B9 39.1(4) . . . . ?
Fe1 B4 B5 B9 108.6(4) . . . . ?
C1 B4 B5 B10 95.8(4) . . . . ?
B8 B4 B5 B10 1.5(6) . . . . ?
B9 B4 B5 B10 -37.6(4) . . . . ?
Fe1 B4 B5 B10 71.0(5) . . . . ?
C1 B4 B5 B6 32.4(4) . . . . ?
B8 B4 B5 B6 -61.9(6) . . . . ?
B9 B4 B5 B6 -101.0(5) . . . . ?
Fe1 B4 B5 B6 7.6(6) . . . . ?
B5 C1 B6 C2 -138.4(4) . . . . ?
B4 C1 B6 C2 -103.2(4) . . . . ?
Fe1 C1 B6 C2 -22.6(4) . . . . ?
C2 C1 B6 B11 35.6(4) . . . . ?
B5 C1 B6 B11 -102.8(4) . . . . ?
B4 C1 B6 B11 -67.7(5) . . . . ?
Fe1 C1 B6 B11 13.0(5) . . . . ?
C2 C1 B6 B10 98.6(4) . . . . ?
B5 C1 B6 B10 -39.8(4) . . . . ?
B4 C1 B6 B10 -4.7(5) . . . . ?
Fe1 C1 B6 B10 75.9(5) . . . . ?
C2 C1 B6 B5 138.4(4) . . . . ?
B4 C1 B6 B5 35.1(4) . . . . ?
Fe1 C1 B6 B5 115.7(4) . . . . ?
B11 C2 B6 C1 138.3(4) . . . . ?
B7 C2 B6 C1 101.8(5) . . . . ?
Fe1 C2 B6 C1 22.2(4) . . . . ?
C1 C2 B6 B11 -138.3(4) . . . . ?
B7 C2 B6 B11 -36.4(4) . . . . ?
Fe1 C2 B6 B11 -116.0(4) . . . . ?
C1 C2 B6 B10 -97.6(4) . . . . ?
B11 C2 B6 B10 40.6(4) . . . . ?
B7 C2 B6 B10 4.2(6) . . . . ?
Fe1 C2 B6 B10 -75.4(5) . . . . ?
C1 C2 B6 B5 -35.6(4) . . . . ?
B11 C2 B6 B5 102.7(4) . . . . ?
B7 C2 B6 B5 66.3(5) . . . . ?
Fe1 C2 B6 B5 -13.3(6) . . . . ?
B9 B5 B6 C1 -97.2(4) . . . . ?
B10 B5 B6 C1 -134.3(4) . . . . ?
B4 B5 B6 C1 -32.1(4) . . . . ?
C1 B5 B6 C2 34.6(3) . . . . ?
B9 B5 B6 C2 -62.6(5) . . . . ?
B10 B5 B6 C2 -99.7(4) . . . . ?
B4 B5 B6 C2 2.5(5) . . . . ?
C1 B5 B6 B11 95.2(4) . . . . ?
B9 B5 B6 B11 -2.0(5) . . . . ?
B10 B5 B6 B11 -39.1(4) . . . . ?
B4 B5 B6 B11 63.1(5) . . . . ?
C1 B5 B6 B10 134.3(4) . . . . ?
B9 B5 B6 B10 37.1(4) . . . . ?
B4 B5 B6 B10 102.2(5) . . . . ?
C1 C2 B7 B8 2.7(5) . . . . ?
B11 C2 B7 B8 -100.6(4) . . . . ?
B6 C2 B7 B8 -65.3(5) . . . . ?
Fe1 C2 B7 B8 53.6(3) . . . . ?
C1 C2 B7 B12 64.5(4) . . . . ?
B11 C2 B7 B12 -38.7(4) . . . . ?
B6 C2 B7 B12 -3.5(5) . . . . ?
Fe1 C2 B7 B12 115.5(3) . . . . ?
C1 C2 B7 B11 103.3(4) . . . . ?
B6 C2 B7 B11 35.3(4) . . . . ?
Fe1 C2 B7 B11 154.2(3) . . . . ?
C1 C2 B7 Fe1 -50.9(3) . . . . ?
B11 C2 B7 Fe1 -154.2(3) . . . . ?
B6 C2 B7 Fe1 -118.9(5) . . . . ?
C5 O1 B8 B4 17.1(7) . . . . ?
C3 O1 B8 B4 179.0(5) . . . . ?
C5 O1 B8 B7 171.8(4) . . . . ?
C3 O1 B8 B7 -26.3(6) . . . . ?
C5 O1 B8 B12 -118.2(4) . . . . ?
C3 O1 B8 B12 43.7(6) . . . . ?
C5 O1 B8 B9 -52.3(5) . . . . ?
C3 O1 B8 B9 109.6(4) . . . . ?
C5 O1 B8 Fe1 95.1(4) . . . . ?
C3 O1 B8 Fe1 -103.1(4) . . . . ?
C1 B4 B8 O1 160.2(4) . . . . ?
B5 B4 B8 O1 -139.3(4) . . . . ?
B9 B4 B8 O1 -101.1(6) . . . . ?
Fe1 B4 B8 O1 108.0(5) . . . . ?
C1 B4 B8 B7 3.0(6) . . . . ?
B5 B4 B8 B7 63.5(6) . . . . ?
B9 B4 B8 B7 101.7(5) . . . . ?
Fe1 B4 B8 B7 -49.2(3) . . . . ?
C1 B4 B8 B12 -62.3(6) . . . . ?
B5 B4 B8 B12 -1.8(6) . . . . ?
B9 B4 B8 B12 36.4(4) . . . . ?
Fe1 B4 B8 B12 -114.5(4) . . . . ?
C1 B4 B8 B9 -98.7(4) . . . . ?
B5 B4 B8 B9 -38.2(4) . . . . ?
Fe1 B4 B8 B9 -150.9(3) . . . . ?
C1 B4 B8 Fe1 52.2(3) . . . . ?
B5 B4 B8 Fe1 112.7(4) . . . . ?
B9 B4 B8 Fe1 150.9(3) . . . . ?
C2 B7 B8 O1 -160.8(4) . . . . ?
B12 B7 B8 O1 102.3(5) . . . . ?
B11 B7 B8 O1 139.7(4) . . . . ?
Fe1 B7 B8 O1 -107.7(4) . . . . ?
C2 B7 B8 B4 -3.5(5) . . . . ?
B12 B7 B8 B4 -100.4(5) . . . . ?
B11 B7 B8 B4 -63.0(5) . . . . ?
Fe1 B7 B8 B4 49.6(4) . . . . ?
C2 B7 B8 B12 96.8(4) . . . . ?
B11 B7 B8 B12 37.4(4) . . . . ?
Fe1 B7 B8 B12 150.0(3) . . . . ?
C2 B7 B8 B9 61.8(5) . . . . ?
B12 B7 B8 B9 -35.0(4) . . . . ?
B11 B7 B8 B9 2.3(5) . . . . ?
Fe1 B7 B8 B9 114.9(4) . . . . ?
C2 B7 B8 Fe1 -53.1(3) . . . . ?
B12 B7 B8 Fe1 -150.0(3) . . . . ?
B11 B7 B8 Fe1 -112.6(3) . . . . ?
C1 B5 B9 B10 -98.9(4) . . . . ?
B6 B5 B9 B10 -36.5(4) . . . . ?
B4 B5 B9 B10 -138.9(4) . . . . ?
C1 B5 B9 B12 -60.8(5) . . . . ?
B10 B5 B9 B12 38.1(4) . . . . ?
B6 B5 B9 B12 1.6(5) . . . . ?
B4 B5 B9 B12 -100.9(4) . . . . ?
C1 B5 B9 B8 2.1(5) . . . . ?
B10 B5 B9 B8 101.0(4) . . . . ?
B6 B5 B9 B8 64.5(5) . . . . ?
B4 B5 B9 B8 -38.0(3) . . . . ?
C1 B5 B9 B4 40.1(4) . . . . ?
B10 B5 B9 B4 138.9(4) . . . . ?
B6 B5 B9 B4 102.5(4) . . . . ?
O1 B8 B9 B5 153.9(4) . . . . ?
B4 B8 B9 B5 38.7(4) . . . . ?
B7 B8 B9 B5 -65.0(5) . . . . ?
B12 B8 B9 B5 -100.6(4) . . . . ?
Fe1 B8 B9 B5 7.6(5) . . . . ?
O1 B8 B9 B10 -143.6(4) . . . . ?
B4 B8 B9 B10 101.2(4) . . . . ?
B7 B8 B9 B10 -2.4(5) . . . . ?
B12 B8 B9 B10 -38.1(4) . . . . ?
Fe1 B8 B9 B10 70.2(5) . . . . ?
O1 B8 B9 B12 -105.5(4) . . . . ?
B4 B8 B9 B12 139.3(4) . . . . ?
B7 B8 B9 B12 35.6(4) . . . . ?
Fe1 B8 B9 B12 108.3(4) . . . . ?
O1 B8 B9 B4 115.2(4) . . . . ?
B7 B8 B9 B4 -103.7(5) . . . . ?
B12 B8 B9 B4 -139.3(4) . . . . ?
Fe1 B8 B9 B4 -31.0(4) . . . . ?
C1 B4 B9 B5 -39.6(4) . . . . ?
B8 B4 B9 B5 -136.1(4) . . . . ?
Fe1 B4 B9 B5 -106.1(4) . . . . ?
C1 B4 B9 B10 -2.9(5) . . . . ?
B8 B4 B9 B10 -99.4(4) . . . . ?
B5 B4 B9 B10 36.7(4) . . . . ?
Fe1 B4 B9 B10 -69.4(5) . . . . ?
C1 B4 B9 B12 60.1(5) . . . . ?
B8 B4 B9 B12 -36.4(4) . . . . ?
B5 B4 B9 B12 99.7(4) . . . . ?
Fe1 B4 B9 B12 -6.3(5) . . . . ?
C1 B4 B9 B8 96.5(4) . . . . ?
B5 B4 B9 B8 136.1(4) . . . . ?
Fe1 B4 B9 B8 30.0(4) . . . . ?
C1 B6 B10 B5 39.0(4) . . . . ?
C2 B6 B10 B5 97.3(4) . . . . ?
B11 B6 B10 B5 136.5(4) . . . . ?
C1 B6 B10 B12 -61.2(5) . . . . ?
C2 B6 B10 B12 -2.9(5) . . . . ?
B11 B6 B10 B12 36.4(4) . . . . ?
B5 B6 B10 B12 -100.2(4) . . . . ?
C1 B6 B10 B11 -97.6(4) . . . . ?
C2 B6 B10 B11 -39.3(4) . . . . ?
B5 B6 B10 B11 -136.5(4) . . . . ?
C1 B6 B10 B9 2.4(5) . . . . ?
C2 B6 B10 B9 60.7(5) . . . . ?
B11 B6 B10 B9 100.0(4) . . . . ?
B5 B6 B10 B9 -36.5(4) . . . . ?
C1 B5 B10 B6 -39.7(3) . . . . ?
B9 B5 B10 B6 -139.1(4) . . . . ?
B4 B5 B10 B6 -101.3(4) . . . . ?
C1 B5 B10 B12 61.0(5) . . . . ?
B9 B5 B10 B12 -38.3(4) . . . . ?
B6 B5 B10 B12 100.7(4) . . . . ?
B4 B5 B10 B12 -0.6(5) . . . . ?
C1 B5 B10 B11 -1.3(5) . . . . ?
B9 B5 B10 B11 -100.7(4) . . . . ?
B6 B5 B10 B11 38.4(4) . . . . ?
B4 B5 B10 B11 -62.9(5) . . . . ?
C1 B5 B10 B9 99.4(4) . . . . ?
B6 B5 B10 B9 139.1(4) . . . . ?
B4 B5 B10 B9 37.7(4) . . . . ?
B5 B9 B10 B6 37.1(4) . . . . ?
B12 B9 B10 B6 -99.8(4) . . . . ?
B8 B9 B10 B6 -61.5(5) . . . . ?
B4 B9 B10 B6 0.3(5) . . . . ?
B12 B9 B10 B5 -136.9(4) . . . . ?
B8 B9 B10 B5 -98.6(4) . . . . ?
B4 B9 B10 B5 -36.8(4) . . . . ?
B5 B9 B10 B12 136.9(4) . . . . ?
B8 B9 B10 B12 38.3(4) . . . . ?
B4 B9 B10 B12 100.1(4) . . . . ?
B5 B9 B10 B11 100.1(4) . . . . ?
B12 B9 B10 B11 -36.8(4) . . . . ?
B8 B9 B10 B11 1.5(5) . . . . ?
B4 B9 B10 B11 63.3(5) . . . . ?
C1 C2 B11 B6 38.8(4) . . . . ?
B7 C2 B11 B6 143.6(4) . . . . ?
Fe1 C2 B11 B6 113.7(5) . . . . ?
C1 C2 B11 B12 -64.1(5) . . . . ?
B7 C2 B11 B12 40.7(4) . . . . ?
B6 C2 B11 B12 -102.9(4) . . . . ?
Fe1 C2 B11 B12 10.8(6) . . . . ?
C1 C2 B11 B10 -1.3(5) . . . . ?
B7 C2 B11 B10 103.4(4) . . . . ?
B6 C2 B11 B10 -40.1(4) . . . . ?
Fe1 C2 B11 B10 73.5(5) . . . . ?
C1 C2 B11 B7 -104.8(4) . . . . ?
B6 C2 B11 B7 -143.6(4) . . . . ?
Fe1 C2 B11 B7 -29.9(4) . . . . ?
C1 B6 B11 C2 -34.7(4) . . . . ?
B10 B6 B11 C2 -134.0(4) . . . . ?
B5 B6 B11 C2 -95.3(4) . . . . ?
C1 B6 B11 B12 62.2(5) . . . . ?
C2 B6 B11 B12 96.9(4) . . . . ?
B10 B6 B11 B12 -37.1(4) . . . . ?
B5 B6 B11 B12 1.6(5) . . . . ?
C1 B6 B11 B10 99.3(4) . . . . ?
C2 B6 B11 B10 134.0(4) . . . . ?
B5 B6 B11 B10 38.7(4) . . . . ?
C1 B6 B11 B7 -2.4(5) . . . . ?
C2 B6 B11 B7 32.2(4) . . . . ?
B10 B6 B11 B7 -101.8(4) . . . . ?
B5 B6 B11 B7 -63.1(5) . . . . ?
B6 B10 B11 C2 40.6(4) . . . . ?
B5 B10 B11 C2 1.6(5) . . . . ?
B12 B10 B11 C2 -98.2(4) . . . . ?
B9 B10 B11 C2 -61.0(5) . . . . ?
B5 B10 B11 B6 -39.0(4) . . . . ?
B12 B10 B11 B6 -138.8(4) . . . . ?
B9 B10 B11 B6 -101.6(4) . . . . ?
B6 B10 B11 B12 138.8(4) . . . . ?
B5 B10 B11 B12 99.8(4) . . . . ?
B9 B10 B11 B12 37.2(3) . . . . ?
B6 B10 B11 B7 101.5(4) . . . . ?
B5 B10 B11 B7 62.5(5) . . . . ?
B12 B10 B11 B7 -37.3(3) . . . . ?
B9 B10 B11 B7 -0.1(5) . . . . ?
B8 B7 B11 C2 95.4(4) . . . . ?
B12 B7 B11 C2 133.8(4) . . . . ?
Fe1 B7 B11 C2 26.0(3) . . . . ?
C2 B7 B11 B6 -33.2(4) . . . . ?
B8 B7 B11 B6 62.2(5) . . . . ?
B12 B7 B11 B6 100.6(4) . . . . ?
Fe1 B7 B11 B6 -7.2(5) . . . . ?
C2 B7 B11 B12 -133.8(4) . . . . ?
B8 B7 B11 B12 -38.4(4) . . . . ?
Fe1 B7 B11 B12 -107.8(4) . . . . ?
C2 B7 B11 B10 -96.7(4) . . . . ?
B8 B7 B11 B10 -1.4(5) . . . . ?
B12 B7 B11 B10 37.1(4) . . . . ?
Fe1 B7 B11 B10 -70.8(4) . . . . ?
C2 B11 B12 B10 100.0(4) . . . . ?
B6 B11 B12 B10 36.7(4) . . . . ?
B7 B11 B12 B10 139.2(4) . . . . ?
C2 B11 B12 B9 62.6(5) . . . . ?
B6 B11 B12 B9 -0.6(5) . . . . ?
B10 B11 B12 B9 -37.4(3) . . . . ?
B7 B11 B12 B9 101.8(4) . . . . ?
C2 B11 B12 B8 -1.1(5) . . . . ?
B6 B11 B12 B8 -64.4(5) . . . . ?
B10 B11 B12 B8 -101.1(4) . . . . ?
B7 B11 B12 B8 38.1(4) . . . . ?
C2 B11 B12 B7 -39.2(4) . . . . ?
B6 B11 B12 B7 -102.4(4) . . . . ?
B10 B11 B12 B7 -139.2(4) . . . . ?
B6 B10 B12 B11 -36.5(4) . . . . ?
B5 B10 B12 B11 -100.5(4) . . . . ?
B9 B10 B12 B11 -138.4(4) . . . . ?
B6 B10 B12 B9 101.9(4) . . . . ?
B5 B10 B12 B9 38.0(4) . . . . ?
B11 B10 B12 B9 138.4(4) . . . . ?
B6 B10 B12 B8 63.4(5) . . . . ?
B5 B10 B12 B8 -0.5(5) . . . . ?
B11 B10 B12 B8 99.9(4) . . . . ?
B9 B10 B12 B8 -38.5(4) . . . . ?
B6 B10 B12 B7 1.0(5) . . . . ?
B5 B10 B12 B7 -62.9(5) . . . . ?
B11 B10 B12 B7 37.5(3) . . . . ?
B9 B10 B12 B7 -100.9(4) . . . . ?
B5 B9 B12 B11 -0.6(5) . . . . ?
B10 B9 B12 B11 37.5(4) . . . . ?
B8 B9 B12 B11 -99.5(4) . . . . ?
B4 B9 B12 B11 -63.8(5) . . . . ?
B5 B9 B12 B10 -38.1(4) . . . . ?
B8 B9 B12 B10 -137.0(4) . . . . ?
B4 B9 B12 B10 -101.3(4) . . . . ?
B5 B9 B12 B8 98.9(4) . . . . ?
B10 B9 B12 B8 137.0(4) . . . . ?
B4 B9 B12 B8 35.7(4) . . . . ?
B5 B9 B12 B7 64.4(5) . . . . ?
B10 B9 B12 B7 102.5(4) . . . . ?
B8 B9 B12 B7 -34.5(4) . . . . ?
B4 B9 B12 B7 1.2(5) . . . . ?
O1 B8 B12 B11 -153.7(4) . . . . ?
B4 B8 B12 B11 65.1(6) . . . . ?
B7 B8 B12 B11 -39.2(4) . . . . ?
B9 B8 B12 B11 102.0(4) . . . . ?
Fe1 B8 B12 B11 -7.7(5) . . . . ?
O1 B8 B12 B10 142.7(4) . . . . ?
B4 B8 B12 B10 1.5(6) . . . . ?
B7 B8 B12 B10 -102.8(4) . . . . ?
B9 B8 B12 B10 38.4(4) . . . . ?
Fe1 B8 B12 B10 -71.3(5) . . . . ?
O1 B8 B12 B9 104.3(5) . . . . ?
B4 B8 B12 B9 -36.9(4) . . . . ?
B7 B8 B12 B9 -141.2(4) . . . . ?
Fe1 B8 B12 B9 -109.7(4) . . . . ?
O1 B8 B12 B7 -114.5(5) . . . . ?
B4 B8 B12 B7 104.3(5) . . . . ?
B9 B8 B12 B7 141.2(4) . . . . ?
Fe1 B8 B12 B7 31.5(3) . . . . ?
C2 B7 B12 B11 38.5(4) . . . . ?
B8 B7 B12 B11 136.4(4) . . . . ?
Fe1 B7 B12 B11 105.5(4) . . . . ?
C2 B7 B12 B10 1.4(5) . . . . ?
B8 B7 B12 B10 99.3(4) . . . . ?
B11 B7 B12 B10 -37.2(4) . . . . ?
Fe1 B7 B12 B10 68.3(4) . . . . ?
C2 B7 B12 B9 -62.7(4) . . . . ?
B8 B7 B12 B9 35.1(4) . . . . ?
B11 B7 B12 B9 -101.3(4) . . . . ?
Fe1 B7 B12 B9 4.2(5) . . . . ?
C2 B7 B12 B8 -97.9(4) . . . . ?
B11 B7 B12 B8 -136.4(4) . . . . ?
Fe1 B7 B12 B8 -30.9(3) . . . . ?
B4A C1A C2A B11A 70.4(5) . . . . ?
B5A C1A C2A B11A 1.3(6) . . . . ?
B6A C1A C2A B11A -37.6(4) . . . . ?
Fe1 C1A C2A B11A 122.2(4) . . . . ?
B4A C1A C2A B7A 1.0(6) . . . . ?
B5A C1A C2A B7A -68.1(5) . . . . ?
B6A C1A C2A B7A -107.0(4) . . . . ?
Fe1 C1A C2A B7A 52.9(4) . . . . ?
B4A C1A C2A B6A 108.0(5) . . . . ?
B5A C1A C2A B6A 38.9(4) . . . . ?
Fe1 C1A C2A B6A 159.8(3) . . . . ?
B4A C1A C2A Fe1 -51.8(3) . . . . ?
B5A C1A C2A Fe1 -120.9(3) . . . . ?
B6A C1A C2A Fe1 -159.8(3) . . . . ?
C5A O1A C3A C4A 54.2(4) . . . . ?
B8A O1A C3A C4A -106.9(4) . . . . ?
C3A O1A C5A C6A 57.9(5) . . . . ?
B8A O1A C5A C6A -141.1(4) . . . . ?
C2A C1A B4A B8A -2.9(6) . . . . ?
B5A C1A B4A B8A 102.2(5) . . . . ?
B6A C1A B4A B8A 66.4(5) . . . . ?
Fe1 C1A B4A B8A -52.9(3) . . . . ?
C2A C1A B4A B5A -105.1(5) . . . . ?
B6A C1A B4A B5A -35.7(4) . . . . ?
Fe1 C1A B4A B5A -155.1(3) . . . . ?
C2A C1A B4A B9A -64.5(5) . . . . ?
B5A C1A B4A B9A 40.6(4) . . . . ?
B6A C1A B4A B9A 4.8(6) . . . . ?
Fe1 C1A B4A B9A -114.5(4) . . . . ?
C2A C1A B4A Fe1 50.0(3) . . . . ?
B5A C1A B4A Fe1 155.1(3) . . . . ?
B6A C1A B4A Fe1 119.4(4) . . . . ?
C2A C1A B5A B9A 62.4(5) . . . . ?
B4A C1A B5A B9A -41.8(4) . . . . ?
B6A C1A B5A B9A 101.5(4) . . . . ?
Fe1 C1A B5A B9A -12.7(5) . . . . ?
C2A C1A B5A B6A -39.1(4) . . . . ?
B4A C1A B5A B6A -143.3(5) . . . . ?
Fe1 C1A B5A B6A -114.2(4) . . . . ?
C2A C1A B5A B10A -0.1(5) . . . . ?
B4A C1A B5A B10A -104.3(4) . . . . ?
B6A C1A B5A B10A 39.0(4) . . . . ?
Fe1 C1A B5A B10A -75.2(5) . . . . ?
C2A C1A B5A B4A 104.2(5) . . . . ?
B6A C1A B5A B4A 143.3(5) . . . . ?
Fe1 C1A B5A B4A 29.1(4) . . . . ?
B8A B4A B5A C1A -94.2(5) . . . . ?
B9A B4A B5A C1A -132.0(4) . . . . ?
Fe1 B4A B5A C1A -24.8(3) . . . . ?
C1A B4A B5A B9A 132.0(4) . . . . ?
B8A B4A B5A B9A 37.8(4) . . . . ?
Fe1 B4A B5A B9A 107.2(4) . . . . ?
C1A B4A B5A B6A 32.6(4) . . . . ?
B8A B4A B5A B6A -61.6(6) . . . . ?
B9A B4A B5A B6A -99.4(4) . . . . ?
Fe1 B4A B5A B6A 7.8(6) . . . . ?
C1A B4A B5A B10A 94.8(4) . . . . ?
B8A B4A B5A B10A 0.5(6) . . . . ?
B9A B4A B5A B10A -37.2(4) . . . . ?
Fe1 B4A B5A B10A 69.9(5) . . . . ?
C2A C1A B6A B10A 98.7(4) . . . . ?
B4A C1A B6A B10A -4.3(5) . . . . ?
B5A C1A B6A B10A -40.4(4) . . . . ?
Fe1 C1A B6A B10A 76.3(4) . . . . ?
B4A C1A B6A C2A -103.0(5) . . . . ?
B5A C1A B6A C2A -139.1(4) . . . . ?
Fe1 C1A B6A C2A -22.4(4) . . . . ?
C2A C1A B6A B11A 35.1(4) . . . . ?
B4A C1A B6A B11A -67.9(5) . . . . ?
B5A C1A B6A B11A -104.0(4) . . . . ?
Fe1 C1A B6A B11A 12.7(5) . . . . ?
C2A C1A B6A B5A 139.1(4) . . . . ?
B4A C1A B6A B5A 36.1(4) . . . . ?
Fe1 C1A B6A B5A 116.7(4) . . . . ?
B11A C2A B6A C1A 139.1(4) . . . . ?
B7A C2A B6A C1A 103.5(5) . . . . ?
Fe1 C2A B6A C1A 23.0(4) . . . . ?
C1A C2A B6A B10A -98.2(4) . . . . ?
B11A C2A B6A B10A 40.9(4) . . . . ?
B7A C2A B6A B10A 5.4(6) . . . . ?
Fe1 C2A B6A B10A -75.1(6) . . . . ?
C1A C2A B6A B11A -139.1(4) . . . . ?
B7A C2A B6A B11A -35.5(4) . . . . ?
Fe1 C2A B6A B11A -116.0(5) . . . . ?
C1A C2A B6A B5A -35.1(4) . . . . ?
B11A C2A B6A B5A 103.9(4) . . . . ?
B7A C2A B6A B5A 68.4(6) . . . . ?
Fe1 C2A B6A B5A -12.1(6) . . . . ?
B9A B5A B6A C1A -96.2(4) . . . . ?
B10A B5A B6A C1A -134.2(4) . . . . ?
B4A B5A B6A C1A -32.3(4) . . . . ?
C1A B5A B6A B10A 134.2(4) . . . . ?
B9A B5A B6A B10A 38.0(3) . . . . ?
B4A B5A B6A B10A 102.0(4) . . . . ?
C1A B5A B6A C2A 33.8(4) . . . . ?
B9A B5A B6A C2A -62.4(5) . . . . ?
B10A B5A B6A C2A -100.5(4) . . . . ?
B4A B5A B6A C2A 1.5(6) . . . . ?
C1A B5A B6A B11A 94.8(4) . . . . ?
B9A B5A B6A B11A -1.4(5) . . . . ?
B10A B5A B6A B11A -39.5(4) . . . . ?
B4A B5A B6A B11A 62.5(5) . . . . ?
C1A C2A B7A B8A 1.4(5) . . . . ?
B11A C2A B7A B8A -101.0(4) . . . . ?
B6A C2A B7A B8A -66.7(6) . . . . ?
Fe1 C2A B7A B8A 53.7(3) . . . . ?
C1A C2A B7A B11A 102.4(4) . . . . ?
B6A C2A B7A B11A 34.4(4) . . . . ?
Fe1 C2A B7A B11A 154.7(3) . . . . ?
C1A C2A B7A B12A 63.4(5) . . . . ?
B11A C2A B7A B12A -39.0(4) . . . . ?
B6A C2A B7A B12A -4.7(6) . . . . ?
Fe1 C2A B7A B12A 115.7(3) . . . . ?
C1A C2A B7A Fe1 -52.3(4) . . . . ?
B11A C2A B7A Fe1 -154.7(3) . . . . ?
B6A C2A B7A Fe1 -120.4(5) . . . . ?
C3A O1A B8A B7A -24.6(7) . . . . ?
C5A O1A B8A B7A 175.2(4) . . . . ?
C3A O1A B8A B4A -179.4(5) . . . . ?
C5A O1A B8A B4A 20.4(8) . . . . ?
C3A O1A B8A B9A 110.7(4) . . . . ?
C5A O1A B8A B9A -49.5(6) . . . . ?
C3A O1A B8A B12A 44.9(6) . . . . ?
C5A O1A B8A B12A -115.3(4) . . . . ?
C3A O1A B8A Fe1 -101.0(4) . . . . ?
C5A O1A B8A Fe1 98.8(4) . . . . ?
C2A B7A B8A O1A -160.9(4) . . . . ?
B11A B7A B8A O1A 139.3(4) . . . . ?
B12A B7A B8A O1A 101.6(5) . . . . ?
Fe1 B7A B8A O1A -109.2(5) . . . . ?
C2A B7A B8A B4A -3.2(6) . . . . ?
B11A B7A B8A B4A -63.0(6) . . . . ?
B12A B7A B8A B4A -100.7(5) . . . . ?
Fe1 B7A B8A B4A 48.5(4) . . . . ?
C2A B7A B8A B9A 61.8(5) . . . . ?
B11A B7A B8A B9A 1.9(6) . . . . ?
B12A B7A B8A B9A -35.8(4) . . . . ?
Fe1 B7A B8A B9A 113.5(4) . . . . ?
C2A B7A B8A B12A 97.5(4) . . . . ?
B11A B7A B8A B12A 37.7(4) . . . . ?
Fe1 B7A B8A B12A 149.2(3) . . . . ?
C2A B7A B8A Fe1 -51.7(3) . . . . ?
B11A B7A B8A Fe1 -111.5(4) . . . . ?
B12A B7A B8A Fe1 -149.2(3) . . . . ?
C1A B4A B8A O1A 160.8(4) . . . . ?
B5A B4A B8A O1A -138.8(4) . . . . ?
B9A B4A B8A O1A -101.7(6) . . . . ?
Fe1 B4A B8A O1A 108.9(6) . . . . ?
C1A B4A B8A B7A 3.7(6) . . . . ?
B5A B4A B8A B7A 64.2(6) . . . . ?
B9A B4A B8A B7A 101.3(5) . . . . ?
Fe1 B4A B8A B7A -48.1(4) . . . . ?
C1A B4A B8A B9A -97.6(4) . . . . ?
B5A B4A B8A B9A -37.1(4) . . . . ?
Fe1 B4A B8A B9A -149.5(4) . . . . ?
C1A B4A B8A B12A -61.8(6) . . . . ?
B5A B4A B8A B12A -1.3(7) . . . . ?
B9A B4A B8A B12A 35.8(4) . . . . ?
Fe1 B4A B8A B12A -113.7(4) . . . . ?
C1A B4A B8A Fe1 51.9(3) . . . . ?
B5A B4A B8A Fe1 112.3(4) . . . . ?
B9A B4A B8A Fe1 149.5(4) . . . . ?
C1A B5A B9A B12A -61.3(5) . . . . ?
B6A B5A B9A B12A 0.1(5) . . . . ?
B10A B5A B9A B12A 37.2(4) . . . . ?
B4A B5A B9A B12A -101.8(4) . . . . ?
C1A B5A B9A B10A -98.5(4) . . . . ?
B6A B5A B9A B10A -37.1(3) . . . . ?
B4A B5A B9A B10A -139.0(4) . . . . ?
C1A B5A B9A B8A 2.8(5) . . . . ?
B6A B5A B9A B8A 64.2(5) . . . . ?
B10A B5A B9A B8A 101.3(4) . . . . ?
B4A B5A B9A B8A -37.7(4) . . . . ?
C1A B5A B9A B4A 40.5(4) . . . . ?
B6A B5A B9A B4A 101.9(4) . . . . ?
B10A B5A B9A B4A 139.0(4) . . . . ?
O1A B8A B9A B5A 154.4(4) . . . . ?
B7A B8A B9A B5A -65.3(5) . . . . ?
B4A B8A B9A B5A 38.3(4) . . . . ?
B12A B8A B9A B5A -101.8(4) . . . . ?
Fe1 B8A B9A B5A 6.3(5) . . . . ?
O1A B8A B9A B12A -103.8(5) . . . . ?
B7A B8A B9A B12A 36.5(4) . . . . ?
B4A B8A B9A B12A 140.0(4) . . . . ?
Fe1 B8A B9A B12A 108.1(4) . . . . ?
O1A B8A B9A B10A -141.9(4) . . . . ?
B7A B8A B9A B10A -1.6(6) . . . . ?
B4A B8A B9A B10A 101.9(4) . . . . ?
B12A B8A B9A B10A -38.1(4) . . . . ?
Fe1 B8A B9A B10A 70.0(5) . . . . ?
O1A B8A B9A B4A 116.2(5) . . . . ?
B7A B8A B9A B4A -103.5(5) . . . . ?
B12A B8A B9A B4A -140.0(4) . . . . ?
Fe1 B8A B9A B4A -31.9(4) . . . . ?
C1A B4A B9A B5A -40.5(4) . . . . ?
B8A B4A B9A B5A -137.4(4) . . . . ?
Fe1 B4A B9A B5A -106.3(4) . . . . ?
C1A B4A B9A B12A 60.6(5) . . . . ?
B8A B4A B9A B12A -36.3(4) . . . . ?
B5A B4A B9A B12A 101.1(4) . . . . ?
Fe1 B4A B9A B12A -5.2(5) . . . . ?
C1A B4A B9A B10A -3.4(5) . . . . ?
B8A B4A B9A B10A -100.3(4) . . . . ?
B5A B4A B9A B10A 37.1(4) . . . . ?
Fe1 B4A B9A B10A -69.2(5) . . . . ?
C1A B4A B9A B8A 96.9(5) . . . . ?
B5A B4A B9A B8A 137.4(4) . . . . ?
Fe1 B4A B9A B8A 31.1(4) . . . . ?
C1A B6A B10A B11A -97.3(4) . . . . ?
C2A B6A B10A B11A -39.5(4) . . . . ?
B5A B6A B10A B11A -136.7(4) . . . . ?
C1A B6A B10A B5A 39.4(3) . . . . ?
C2A B6A B10A B5A 97.2(4) . . . . ?
B11A B6A B10A B5A 136.7(4) . . . . ?
C1A B6A B10A B9A 1.7(5) . . . . ?
C2A B6A B10A B9A 59.5(5) . . . . ?
B11A B6A B10A B9A 99.1(4) . . . . ?
B5A B6A B10A B9A -37.7(4) . . . . ?
C1A B6A B10A B12A -61.3(5) . . . . ?
C2A B6A B10A B12A -3.5(6) . . . . ?
B11A B6A B10A B12A 36.0(4) . . . . ?
B5A B6A B10A B12A -100.7(4) . . . . ?
C1A B5A B10A B6A -39.3(3) . . . . ?
B9A B5A B10A B6A -137.3(4) . . . . ?
B4A B5A B10A B6A -100.0(4) . . . . ?
C1A B5A B10A B11A -1.1(5) . . . . ?
B9A B5A B10A B11A -99.1(4) . . . . ?
B6A B5A B10A B11A 38.2(3) . . . . ?
B4A B5A B10A B11A -61.7(5) . . . . ?
C1A B5A B10A B9A 98.0(4) . . . . ?
B6A B5A B10A B9A 137.3(4) . . . . ?
B4A B5A B10A B9A 37.3(4) . . . . ?
C1A B5A B10A B12A 61.2(4) . . . . ?
B9A B5A B10A B12A -36.8(4) . . . . ?
B6A B5A B10A B12A 100.5(4) . . . . ?
B4A B5A B10A B12A 0.5(5) . . . . ?
B5A B9A B10A B6A 38.3(4) . . . . ?
B12A B9A B10A B6A -100.3(4) . . . . ?
B8A B9A B10A B6A -62.0(5) . . . . ?
B4A B9A B10A B6A 1.1(5) . . . . ?
B5A B9A B10A B11A 100.8(4) . . . . ?
B12A B9A B10A B11A -37.8(4) . . . . ?
B8A B9A B10A B11A 0.5(5) . . . . ?
B4A B9A B10A B11A 63.6(5) . . . . ?
B12A B9A B10A B5A -138.6(4) . . . . ?
B8A B9A B10A B5A -100.3(4) . . . . ?
B4A B9A B10A B5A -37.2(4) . . . . ?
B5A B9A B10A B12A 138.6(4) . . . . ?
B8A B9A B10A B12A 38.3(4) . . . . ?
B4A B9A B10A B12A 101.4(4) . . . . ?
C1A C2A B11A B6A 37.9(4) . . . . ?
B7A C2A B11A B6A 144.1(4) . . . . ?
Fe1 C2A B11A B6A 114.4(5) . . . . ?
C1A C2A B11A B12A -65.0(5) . . . . ?
B7A C2A B11A B12A 41.1(4) . . . . ?
B6A C2A B11A B12A -103.0(4) . . . . ?
Fe1 C2A B11A B12A 11.5(6) . . . . ?
C1A C2A B11A B10A -1.9(5) . . . . ?
B7A C2A B11A B10A 104.2(4) . . . . ?
B6A C2A B11A B10A -39.8(4) . . . . ?
Fe1 C2A B11A B10A 74.6(5) . . . . ?
C1A C2A B11A B7A -106.1(5) . . . . ?
B6A C2A B11A B7A -144.1(4) . . . . ?
Fe1 C2A B11A B7A -29.6(4) . . . . ?
C1A B6A B11A C2A -33.8(4) . . . . ?
B10A B6A B11A C2A -134.1(4) . . . . ?
B5A B6A B11A C2A -94.9(5) . . . . ?
C1A B6A B11A B12A 63.4(5) . . . . ?
B10A B6A B11A B12A -36.9(4) . . . . ?
C2A B6A B11A B12A 97.2(4) . . . . ?
B5A B6A B11A B12A 2.3(5) . . . . ?
C1A B6A B11A B10A 100.3(4) . . . . ?
C2A B6A B11A B10A 134.1(4) . . . . ?
B5A B6A B11A B10A 39.2(4) . . . . ?
C1A B6A B11A B7A -1.8(5) . . . . ?
B10A B6A B11A B7A -102.1(4) . . . . ?
C2A B6A B11A B7A 32.0(4) . . . . ?
B5A B6A B11A B7A -62.9(5) . . . . ?
B6A B10A B11A C2A 40.6(4) . . . . ?
B5A B10A B11A C2A 1.8(5) . . . . ?
B9A B10A B11A C2A -60.4(5) . . . . ?
B12A B10A B11A C2A -98.6(4) . . . . ?
B5A B10A B11A B6A -38.8(4) . . . . ?
B9A B10A B11A B6A -101.0(4) . . . . ?
B12A B10A B11A B6A -139.2(4) . . . . ?
B6A B10A B11A B12A 139.2(4) . . . . ?
B5A B10A B11A B12A 100.4(4) . . . . ?
B9A B10A B11A B12A 38.1(4) . . . . ?
B6A B10A B11A B7A 101.7(4) . . . . ?
B5A B10A B11A B7A 62.9(5) . . . . ?
B9A B10A B11A B7A 0.7(5) . . . . ?
B12A B10A B11A B7A -37.4(4) . . . . ?
B8A B7A B11A C2A 94.7(4) . . . . ?
B12A B7A B11A C2A 133.5(4) . . . . ?
Fe1 B7A B11A C2A 24.8(3) . . . . ?
C2A B7A B11A B6A -33.0(4) . . . . ?
B8A B7A B11A B6A 61.7(5) . . . . ?
B12A B7A B11A B6A 100.6(4) . . . . ?
Fe1 B7A B11A B6A -8.2(5) . . . . ?
C2A B7A B11A B12A -133.5(4) . . . . ?
B8A B7A B11A B12A -38.8(4) . . . . ?
Fe1 B7A B11A B12A -108.7(4) . . . . ?
C2A B7A B11A B10A -96.3(5) . . . . ?
B8A B7A B11A B10A -1.6(5) . . . . ?
B12A B7A B11A B10A 37.2(4) . . . . ?
Fe1 B7A B11A B10A -71.5(5) . . . . ?
C2A B11A B12A B9A 61.4(5) . . . . ?
B6A B11A B12A B9A -2.2(5) . . . . ?
B10A B11A B12A B9A -38.5(3) . . . . ?
B7A B11A B12A B9A 100.9(4) . . . . ?
C2A B11A B12A B10A 99.8(4) . . . . ?
B6A B11A B12A B10A 36.3(4) . . . . ?
B7A B11A B12A B10A 139.4(4) . . . . ?
C2A B11A B12A B8A -1.6(5) . . . . ?
B6A B11A B12A B8A -65.2(5) . . . . ?
B10A B11A B12A B8A -101.4(4) . . . . ?
B7A B11A B12A B8A 37.9(4) . . . . ?
C2A B11A B12A B7A -39.5(4) . . . . ?
B6A B11A B12A B7A -103.1(4) . . . . ?
B10A B11A B12A B7A -139.4(4) . . . . ?
B5A B9A B12A B11A 1.3(5) . . . . ?
B10A B9A B12A B11A 38.6(3) . . . . ?
B8A B9A B12A B11A -98.9(4) . . . . ?
B4A B9A B12A B11A -63.1(5) . . . . ?
B5A B9A B12A B10A -37.3(4) . . . . ?
B8A B9A B12A B10A -137.5(4) . . . . ?
B4A B9A B12A B10A -101.7(4) . . . . ?
B5A B9A B12A B8A 100.2(4) . . . . ?
B10A B9A B12A B8A 137.5(4) . . . . ?
B4A B9A B12A B8A 35.8(4) . . . . ?
B5A B9A B12A B7A 65.4(5) . . . . ?
B10A B9A B12A B7A 102.7(4) . . . . ?
B8A B9A B12A B7A -34.8(4) . . . . ?
B4A B9A B12A B7A 0.9(5) . . . . ?
B6A B10A B12A B11A -36.2(4) . . . . ?
B5A B10A B12A B11A -100.2(4) . . . . ?
B9A B10A B12A B11A -136.8(4) . . . . ?
B6A B10A B12A B9A 100.6(4) . . . . ?
B11A B10A B12A B9A 136.8(4) . . . . ?
B5A B10A B12A B9A 36.6(4) . . . . ?
B6A B10A B12A B8A 62.7(5) . . . . ?
B11A B10A B12A B8A 98.9(4) . . . . ?
B5A B10A B12A B8A -1.3(5) . . . . ?
B9A B10A B12A B8A -37.9(4) . . . . ?
B6A B10A B12A B7A 0.9(5) . . . . ?
B11A B10A B12A B7A 37.1(4) . . . . ?
B5A B10A B12A B7A -63.1(5) . . . . ?
B9A B10A B12A B7A -99.7(4) . . . . ?
O1A B8A B12A B11A -152.9(4) . . . . ?
B7A B8A B12A B11A -39.1(4) . . . . ?
B4A B8A B12A B11A 64.9(6) . . . . ?
B9A B8A B12A B11A 101.1(4) . . . . ?
Fe1 B8A B12A B11A -7.2(5) . . . . ?
O1A B8A B12A B9A 105.9(5) . . . . ?
B7A B8A B12A B9A -140.2(4) . . . . ?
B4A B8A B12A B9A -36.2(4) . . . . ?
Fe1 B8A B12A B9A -108.3(4) . . . . ?
O1A B8A B12A B10A 143.8(4) . . . . ?
B7A B8A B12A B10A -102.3(4) . . . . ?
B4A B8A B12A B10A 1.7(6) . . . . ?
B9A B8A B12A B10A 37.9(4) . . . . ?
Fe1 B8A B12A B10A -70.4(5) . . . . ?
O1A B8A B12A B7A -113.9(5) . . . . ?
B4A B8A B12A B7A 104.0(5) . . . . ?
B9A B8A B12A B7A 140.2(4) . . . . ?
Fe1 B8A B12A B7A 31.9(3) . . . . ?
C2A B7A B12A B11A 39.0(4) . . . . ?
B8A B7A B12A B11A 136.0(4) . . . . ?
Fe1 B7A B12A B11A 104.1(4) . . . . ?
C2A B7A B12A B9A -61.5(5) . . . . ?
B8A B7A B12A B9A 35.5(4) . . . . ?
B11A B7A B12A B9A -100.5(4) . . . . ?
Fe1 B7A B12A B9A 3.6(5) . . . . ?
C2A B7A B12A B10A 2.2(5) . . . . ?
B8A B7A B12A B10A 99.2(4) . . . . ?
B11A B7A B12A B10A -36.8(4) . . . . ?
Fe1 B7A B12A B10A 67.3(5) . . . . ?
C2A B7A B12A B8A -97.0(4) . . . . ?
B11A B7A B12A B8A -136.0(4) . . . . ?
Fe1 B7A B12A B8A -31.9(3) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.060

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_st19
_database_code_depnum_ccdc_archive 'CCDC 2278482'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 B18 Fe O2'
_chemical_formula_sum            'C12 H36 B18 Fe O2'
_chemical_formula_weight         462.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.0972(18)
_cell_length_b                   8.3625(8)
_cell_length_c                   13.9406(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.145(4)
_cell_angle_gamma                90
_cell_volume                     2342.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3340
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25314
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.461
_diffrn_reflns_theta_max         26.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5039
_reflns_number_gt                3844
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0862P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5039
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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 0.25452(3) 0.51504(5) 0.27610(4) 0.01578(16) Uani 1 1 d . . . . .
O1 O 0.36551(16) 0.3586(3) 0.4047(2) 0.0242(7) Uani 1 1 d . . . . .
C3 C 0.4180(2) 0.2464(5) 0.3715(4) 0.0316(12) Uani 1 1 d . . . . .
H3A H 0.4538 0.3043 0.3372 0.038 Uiso 1 1 calc R U . . .
H3B H 0.3992 0.1639 0.3283 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4445(3) 0.1709(6) 0.4644(4) 0.0410(15) Uani 1 1 d . . . . .
H4B H 0.4195 0.0727 0.4807 0.049 Uiso 1 1 calc R U . . .
H4C H 0.4924 0.1444 0.4588 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4334(3) 0.2997(6) 0.5380(4) 0.0374(14) Uani 1 1 d . . . . .
H5B H 0.4679 0.3839 0.5335 0.045 Uiso 1 1 calc R U . . .
H5C H 0.4335 0.2550 0.6037 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3659(3) 0.3642(6) 0.5116(3) 0.0338(12) Uani 1 1 d . . . . .
H6B H 0.3301 0.2965 0.5385 0.041 Uiso 1 1 calc R U . . .
H6C H 0.3602 0.4751 0.5350 0.041 Uiso 1 1 calc R U . . .
O1A O 0.12926(15) 0.6407(3) 0.3841(2) 0.0192(7) Uani 1 1 d . . . . .
C3A C 0.1185(2) 0.6191(5) 0.4885(3) 0.0263(11) Uani 1 1 d . . . . .
H3AA H 0.1567 0.6605 0.5259 0.032 Uiso 1 1 calc R U . . .
H3AB H 0.1117 0.5049 0.5045 0.032 Uiso 1 1 calc R U . . .
C4A C 0.0566(2) 0.7151(6) 0.5079(3) 0.0303(12) Uani 1 1 d . . . . .
H4AA H 0.0565 0.7569 0.5744 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.0161 0.6498 0.4977 0.036 Uiso 1 1 calc R U . . .
C5A C 0.0605(3) 0.8508(5) 0.4353(3) 0.0310(12) Uani 1 1 d . . . . .
H5AA H 0.0166 0.9022 0.4261 0.037 Uiso 1 1 calc R U . . .
H5AB H 0.0933 0.9326 0.4555 0.037 Uiso 1 1 calc R U . . .
C6A C 0.0829(2) 0.7655(5) 0.3450(3) 0.0229(10) Uani 1 1 d . . . . .
H6AA H 0.0448 0.7162 0.3109 0.028 Uiso 1 1 calc R U . . .
H6AB H 0.1063 0.8393 0.3010 0.028 Uiso 1 1 calc R U . . .
C1 C 0.3022(2) 0.6795(5) 0.1926(3) 0.0253(11) Uani 1 1 d . . . . .
H1 H 0.2757 0.6806 0.1219 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2691(2) 0.7555(4) 0.2872(3) 0.0214(9) Uani 1 1 d . . . . .
H2 H 0.2185 0.8115 0.2851 0.026 Uiso 1 1 calc R U . . .
B4 B 0.3520(3) 0.5211(6) 0.2218(4) 0.0210(11) Uani 1 1 d . . . . .
H4 H 0.3619 0.4138 0.1759 0.025 Uiso 1 1 calc R U . . .
B5 B 0.3864(3) 0.7110(6) 0.1904(4) 0.0285(13) Uani 1 1 d . . . . .
H5 H 0.4162 0.7273 0.1233 0.034 Uiso 1 1 calc R U . . .
B6 B 0.3319(3) 0.8604(6) 0.2314(4) 0.0300(13) Uani 1 1 d . . . . .
H6 H 0.3257 0.9762 0.1920 0.036 Uiso 1 1 calc R U . . .
B7 B 0.2928(3) 0.6565(6) 0.3889(4) 0.0216(11) Uani 1 1 d . . . . .
H7 H 0.2628 0.6411 0.4558 0.026 Uiso 1 1 calc R U . . .
B8 B 0.3481(3) 0.5096(6) 0.3467(4) 0.0190(12) Uani 1 1 d . . . . .
B9 B 0.4181(3) 0.6076(5) 0.2921(4) 0.0214(11) Uani 1 1 d . . . . .
H9 H 0.4695 0.5560 0.2936 0.026 Uiso 1 1 calc R U . . .
B10 B 0.4047(3) 0.8167(6) 0.2996(4) 0.0264(12) Uani 1 1 d . . . . .
H10 H 0.4471 0.9031 0.3063 0.032 Uiso 1 1 calc R U . . .
B11 B 0.3272(3) 0.8480(6) 0.3576(4) 0.0287(13) Uani 1 1 d . . . . .
H11 H 0.3172 0.9565 0.4024 0.034 Uiso 1 1 calc R U . . .
B12 B 0.3814(3) 0.6939(6) 0.3956(4) 0.0241(12) Uani 1 1 d . . . . .
H12 H 0.4085 0.6996 0.4657 0.029 Uiso 1 1 calc R U . . .
C1A C 0.2182(2) 0.3738(5) 0.1687(3) 0.0206(10) Uani 1 1 d . . . . .
H1A H 0.2524 0.3910 0.1062 0.025 Uiso 1 1 calc R U . . .
C2A C 0.2413(2) 0.2752(4) 0.2642(3) 0.0200(9) Uani 1 1 d . . . . .
H2A H 0.2921 0.2207 0.2706 0.024 Uiso 1 1 calc R U . . .
B4A B 0.1641(3) 0.5239(6) 0.1959(4) 0.0198(12) Uani 1 1 d . . . . .
H4A H 0.1584 0.6407 0.1575 0.024 Uiso 1 1 calc R U . . .
B5A B 0.1363(3) 0.3400(6) 0.1414(4) 0.0282(13) Uani 1 1 d . . . . .
H5A H 0.1150 0.3383 0.0671 0.034 Uiso 1 1 calc R U . . .
B6A B 0.1869(3) 0.1827(6) 0.1842(4) 0.0274(12) Uani 1 1 d . . . . .
H6A H 0.1993 0.0765 0.1387 0.033 Uiso 1 1 calc R U . . .
B7A B 0.2060(3) 0.3482(5) 0.3652(4) 0.0206(11) Uani 1 1 d . . . . .
H7A H 0.2277 0.3468 0.4393 0.025 Uiso 1 1 calc R U . . .
B8A B 0.1541(3) 0.5041(5) 0.3202(4) 0.0195(12) Uani 1 1 d . . . . .
B9A B 0.0925(3) 0.4196(5) 0.2397(4) 0.0230(11) Uani 1 1 d . . . . .
H9A H 0.0411 0.4696 0.2318 0.028 Uiso 1 1 calc R U . . .
B10A B 0.1078(3) 0.2097(5) 0.2321(4) 0.0265(12) Uani 1 1 d . . . . .
H10A H 0.0667 0.1216 0.2191 0.032 Uiso 1 1 calc R U . . .
B11A B 0.1769(3) 0.1674(6) 0.3089(4) 0.0239(12) Uani 1 1 d . . . . .
H11A H 0.1822 0.0498 0.3466 0.029 Uiso 1 1 calc R U . . .
B12A B 0.1180(3) 0.3119(5) 0.3443(4) 0.0227(11) Uani 1 1 d . . . . .
H12A H 0.0829 0.2913 0.4054 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2A 2.030(4) . ?
Fe1 C2 2.038(4) . ?
Fe1 C1A 2.041(4) . ?
Fe1 C1 2.042(4) . ?
Fe1 B4 2.103(6) . ?
Fe1 B7A 2.109(5) . ?
Fe1 B7 2.111(5) . ?
Fe1 B8A 2.112(6) . ?
Fe1 B8 2.121(6) . ?
Fe1 B4A 2.132(5) . ?
O1 C3 1.488(6) . ?
O1 C6 1.490(5) . ?
O1 B8 1.539(6) . ?
C3 C4 1.535(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.505(7) . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C5 C6 1.505(7) . ?
C5 H5B 0.9900 . ?
C5 H5C 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
O1A C3A 1.483(5) . ?
O1A C6A 1.500(5) . ?
O1A B8A 1.533(6) . ?
C3A C4A 1.506(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.522(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.516(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C1 C2 1.610(6) . ?
C1 B4 1.709(6) . ?
C1 B5 1.711(7) . ?
C1 B6 1.713(7) . ?
C1 H1 1.1200 . ?
C2 B7 1.708(6) . ?
C2 B11 1.708(7) . ?
C2 B6 1.725(7) . ?
C2 H2 1.1200 . ?
B4 B8 1.746(8) . ?
B4 B5 1.787(7) . ?
B4 B9 1.800(8) . ?
B4 H4 1.1200 . ?
B5 B6 1.757(8) . ?
B5 B9 1.779(7) . ?
B5 B10 1.798(8) . ?
B5 H5 1.1200 . ?
B6 B11 1.766(8) . ?
B6 B10 1.780(8) . ?
B6 H6 1.1200 . ?
B7 B8 1.758(7) . ?
B7 B11 1.798(7) . ?
B7 B12 1.809(7) . ?
B7 H7 1.1200 . ?
B8 B9 1.799(8) . ?
B8 B12 1.812(7) . ?
B9 B10 1.772(6) . ?
B9 B12 1.774(7) . ?
B9 H9 1.1200 . ?
B10 B12 1.752(7) . ?
B10 B11 1.777(7) . ?
B10 H10 1.1200 . ?
B11 B12 1.767(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1A C2A 1.632(6) . ?
C1A B4A 1.704(6) . ?
C1A B5A 1.712(7) . ?
C1A B6A 1.731(7) . ?
C1A H1A 1.1200 . ?
C2A B7A 1.693(6) . ?
C2A B11A 1.697(6) . ?
C2A B6A 1.742(6) . ?
C2A H2A 1.1200 . ?
B4A B8A 1.753(8) . ?
B4A B9A 1.792(8) . ?
B4A B5A 1.804(7) . ?
B4A H4A 1.1200 . ?
B5A B9A 1.761(8) . ?
B5A B6A 1.765(7) . ?
B5A B10A 1.766(8) . ?
B5A H5A 1.1200 . ?
B6A B10A 1.740(8) . ?
B6A B11A 1.755(8) . ?
B6A H6A 1.1200 . ?
B7A B8A 1.782(7) . ?
B7A B11A 1.800(6) . ?
B7A B12A 1.817(7) . ?
B7A H7A 1.1200 . ?
B8A B12A 1.796(7) . ?
B8A B9A 1.814(7) . ?
B9A B10A 1.785(6) . ?
B9A B12A 1.788(7) . ?
B9A H9A 1.1200 . ?
B10A B11A 1.788(7) . ?
B10A B12A 1.794(7) . ?
B10A H10A 1.1200 . ?
B11A B12A 1.764(7) . ?
B11A H11A 1.1200 . ?
B12A H12A 1.1200 . ?

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
C2A Fe1 C2 179.16(18) . . ?
C2A Fe1 C1A 47.27(16) . . ?
C2 Fe1 C1A 132.70(17) . . ?
C2A Fe1 C1 132.86(17) . . ?
C2 Fe1 C1 46.46(17) . . ?
C1A Fe1 C1 98.02(19) . . ?
C2A Fe1 B4 96.65(18) . . ?
C2 Fe1 B4 82.52(18) . . ?
C1A Fe1 B4 94.7(2) . . ?
C1 Fe1 B4 48.67(18) . . ?
C2A Fe1 B7A 48.25(17) . . ?
C2 Fe1 B7A 132.42(19) . . ?
C1A Fe1 B7A 83.3(2) . . ?
C1 Fe1 B7A 178.64(19) . . ?
B4 Fe1 B7A 131.3(2) . . ?
C2A Fe1 B7 131.44(18) . . ?
C2 Fe1 B7 48.58(17) . . ?
C1A Fe1 B7 178.70(18) . . ?
C1 Fe1 B7 82.9(2) . . ?
B4 Fe1 B7 85.2(2) . . ?
B7A Fe1 B7 95.75(19) . . ?
C2A Fe1 B8A 81.77(17) . . ?
C2 Fe1 B8A 99.07(17) . . ?
C1A Fe1 B8A 81.3(2) . . ?
C1 Fe1 B8A 130.17(19) . . ?
B4 Fe1 B8A 175.7(2) . . ?
B7A Fe1 B8A 49.9(2) . . ?
B7 Fe1 B8A 98.8(2) . . ?
C2A Fe1 B8 97.59(17) . . ?
C2 Fe1 B8 81.88(18) . . ?
C1A Fe1 B8 130.04(19) . . ?
C1 Fe1 B8 82.1(2) . . ?
B4 Fe1 B8 48.8(2) . . ?
B7A Fe1 B8 97.1(2) . . ?
B7 Fe1 B8 49.1(2) . . ?
B8A Fe1 B8 135.2(2) . . ?
C2A Fe1 B4A 83.14(18) . . ?
C2 Fe1 B4A 97.34(18) . . ?
C1A Fe1 B4A 48.14(18) . . ?
C1 Fe1 B4A 94.5(2) . . ?
B4 Fe1 B4A 127.2(2) . . ?
B7A Fe1 B4A 86.4(2) . . ?
B7 Fe1 B4A 132.8(2) . . ?
B8A Fe1 B4A 48.8(2) . . ?
B8 Fe1 B4A 176.0(2) . . ?
C3 O1 C6 109.3(3) . . ?
C3 O1 B8 121.0(4) . . ?
C6 O1 B8 120.0(4) . . ?
O1 C3 C4 104.0(4) . . ?
O1 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
O1 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.2(4) . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C5 C4 H4C 111.1 . . ?
C3 C4 H4C 111.1 . . ?
H4B C4 H4C 109.1 . . ?
C4 C5 C6 103.0(4) . . ?
C4 C5 H5B 111.2 . . ?
C6 C5 H5B 111.2 . . ?
C4 C5 H5C 111.2 . . ?
C6 C5 H5C 111.2 . . ?
H5B C5 H5C 109.1 . . ?
O1 C6 C5 103.6(4) . . ?
O1 C6 H6B 111.0 . . ?
C5 C6 H6B 111.0 . . ?
O1 C6 H6C 111.0 . . ?
C5 C6 H6C 111.0 . . ?
H6B C6 H6C 109.0 . . ?
C3A O1A C6A 110.4(3) . . ?
C3A O1A B8A 121.8(3) . . ?
C6A O1A B8A 120.7(3) . . ?
O1A C3A C4A 103.5(4) . . ?
O1A C3A H3AA 111.1 . . ?
C4A C3A H3AA 111.1 . . ?
O1A C3A H3AB 111.1 . . ?
C4A C3A H3AB 111.1 . . ?
H3AA C3A H3AB 109.0 . . ?
C3A C4A C5A 103.5(4) . . ?
C3A C4A H4AA 111.1 . . ?
C5A C4A H4AA 111.1 . . ?
C3A C4A H4AB 111.1 . . ?
C5A C4A H4AB 111.1 . . ?
H4AA C4A H4AB 109.0 . . ?
C6A C5A C4A 102.6(4) . . ?
C6A C5A H5AA 111.3 . . ?
C4A C5A H5AA 111.3 . . ?
C6A C5A H5AB 111.3 . . ?
C4A C5A H5AB 111.3 . . ?
H5AA C5A H5AB 109.2 . . ?
O1A C6A C5A 102.2(3) . . ?
O1A C6A H6AA 111.3 . . ?
C5A C6A H6AA 111.3 . . ?
O1A C6A H6AB 111.3 . . ?
C5A C6A H6AB 111.3 . . ?
H6AA C6A H6AB 109.2 . . ?
C2 C1 B4 110.7(4) . . ?
C2 C1 B5 111.4(4) . . ?
B4 C1 B5 63.0(3) . . ?
C2 C1 B6 62.5(3) . . ?
B4 C1 B6 114.0(4) . . ?
B5 C1 B6 61.7(3) . . ?
C2 C1 Fe1 66.6(2) . . ?
B4 C1 Fe1 67.5(2) . . ?
B5 C1 Fe1 125.4(3) . . ?
B6 C1 Fe1 125.4(3) . . ?
C2 C1 H1 121.4 . . ?
B4 C1 H1 119.5 . . ?
B5 C1 H1 116.7 . . ?
B6 C1 H1 115.8 . . ?
Fe1 C1 H1 106.5 . . ?
C1 C2 B7 111.9(3) . . ?
C1 C2 B11 111.5(4) . . ?
B7 C2 B11 63.5(3) . . ?
C1 C2 B6 61.7(3) . . ?
B7 C2 B6 114.7(4) . . ?
B11 C2 B6 61.9(3) . . ?
C1 C2 Fe1 66.9(2) . . ?
B7 C2 Fe1 67.9(2) . . ?
B11 C2 Fe1 126.0(3) . . ?
B6 C2 Fe1 124.9(3) . . ?
C1 C2 H2 121.4 . . ?
B7 C2 H2 118.4 . . ?
B11 C2 H2 116.4 . . ?
B6 C2 H2 116.2 . . ?
Fe1 C2 H2 106.3 . . ?
C1 B4 B8 104.6(4) . . ?
C1 B4 B5 58.6(3) . . ?
B8 B4 B5 108.2(4) . . ?
C1 B4 B9 104.4(3) . . ?
B8 B4 B9 60.9(3) . . ?
B5 B4 B9 59.5(3) . . ?
C1 B4 Fe1 63.8(2) . . ?
B8 B4 Fe1 66.1(3) . . ?
B5 B4 Fe1 118.1(3) . . ?
B9 B4 Fe1 120.0(4) . . ?
C1 B4 H4 126.1 . . ?
B8 B4 H4 122.3 . . ?
B5 B4 H4 120.2 . . ?
B9 B4 H4 120.1 . . ?
Fe1 B4 H4 110.7 . . ?
C1 B5 B6 59.2(3) . . ?
C1 B5 B9 105.2(4) . . ?
B6 B5 B9 108.0(4) . . ?
C1 B5 B4 58.4(3) . . ?
B6 B5 B4 108.1(4) . . ?
B9 B5 B4 60.6(3) . . ?
C1 B5 B10 105.1(4) . . ?
B6 B5 B10 60.1(3) . . ?
B9 B5 B10 59.4(3) . . ?
B4 B5 B10 107.9(4) . . ?
C1 B5 H5 124.4 . . ?
B6 B5 H5 121.3 . . ?
B9 B5 H5 122.2 . . ?
B4 B5 H5 121.4 . . ?
B10 B5 H5 122.5 . . ?
C1 B6 C2 55.8(3) . . ?
C1 B6 B5 59.1(3) . . ?
C2 B6 B5 104.0(3) . . ?
C1 B6 B11 104.0(4) . . ?
C2 B6 B11 58.6(3) . . ?
B5 B6 B11 108.5(4) . . ?
C1 B6 B10 105.8(3) . . ?
C2 B6 B10 104.8(4) . . ?
B5 B6 B10 61.1(3) . . ?
B11 B6 B10 60.1(3) . . ?
C1 B6 H6 124.8 . . ?
C2 B6 H6 125.4 . . ?
B5 B6 H6 121.7 . . ?
B11 B6 H6 122.2 . . ?
B10 B6 H6 122.1 . . ?
C2 B7 B8 103.7(4) . . ?
C2 B7 B11 58.2(3) . . ?
B8 B7 B11 107.3(4) . . ?
C2 B7 B12 103.4(4) . . ?
B8 B7 B12 61.0(3) . . ?
B11 B7 B12 58.7(3) . . ?
C2 B7 Fe1 63.5(2) . . ?
B8 B7 Fe1 65.7(2) . . ?
B11 B7 Fe1 117.3(3) . . ?
B12 B7 Fe1 119.4(3) . . ?
C2 B7 H7 126.7 . . ?
B8 B7 H7 122.7 . . ?
B11 B7 H7 120.8 . . ?
B12 B7 H7 120.6 . . ?
Fe1 B7 H7 111.1 . . ?
O1 B8 B4 123.9(4) . . ?
O1 B8 B7 122.7(4) . . ?
B4 B8 B7 109.0(4) . . ?
O1 B8 B9 114.8(4) . . ?
B4 B8 B9 61.0(3) . . ?
B7 B8 B9 108.6(3) . . ?
O1 B8 B12 114.6(4) . . ?
B4 B8 B12 108.1(4) . . ?
B7 B8 B12 60.9(3) . . ?
B9 B8 B12 58.9(3) . . ?
O1 B8 Fe1 117.5(3) . . ?
B4 B8 Fe1 65.0(3) . . ?
B7 B8 Fe1 65.2(3) . . ?
B9 B8 Fe1 119.2(3) . . ?
B12 B8 Fe1 118.8(3) . . ?
B10 B9 B12 59.2(3) . . ?
B10 B9 B5 60.9(3) . . ?
B12 B9 B5 107.6(4) . . ?
B10 B9 B8 107.8(4) . . ?
B12 B9 B8 60.9(3) . . ?
B5 B9 B8 106.3(4) . . ?
B10 B9 B4 108.5(4) . . ?
B12 B9 B4 107.4(4) . . ?
B5 B9 B4 59.9(3) . . ?
B8 B9 B4 58.0(3) . . ?
B10 B9 H9 121.3 . . ?
B12 B9 H9 121.8 . . ?
B5 B9 H9 122.1 . . ?
B8 B9 H9 122.6 . . ?
B4 B9 H9 122.3 . . ?
B12 B10 B9 60.5(3) . . ?
B12 B10 B11 60.1(3) . . ?
B9 B10 B11 107.8(4) . . ?
B12 B10 B6 107.9(4) . . ?
B9 B10 B6 107.2(4) . . ?
B11 B10 B6 59.6(3) . . ?
B12 B10 B5 107.7(3) . . ?
B9 B10 B5 59.7(3) . . ?
B11 B10 B5 106.3(4) . . ?
B6 B10 B5 58.8(3) . . ?
B12 B10 H10 121.3 . . ?
B9 B10 H10 121.7 . . ?
B11 B10 H10 122.3 . . ?
B6 B10 H10 122.4 . . ?
B5 B10 H10 122.8 . . ?
C2 B11 B6 59.5(3) . . ?
C2 B11 B12 105.1(3) . . ?
B6 B11 B12 107.8(4) . . ?
C2 B11 B10 105.7(4) . . ?
B6 B11 B10 60.3(3) . . ?
B12 B11 B10 59.2(3) . . ?
C2 B11 B7 58.2(3) . . ?
B6 B11 B7 108.4(4) . . ?
B12 B11 B7 61.0(3) . . ?
B10 B11 B7 108.5(4) . . ?
C2 B11 H11 124.3 . . ?
B6 B11 H11 121.2 . . ?
B12 B11 H11 122.4 . . ?
B10 B11 H11 122.1 . . ?
B7 B11 H11 121.1 . . ?
B10 B12 B11 60.6(3) . . ?
B10 B12 B9 60.3(3) . . ?
B11 B12 B9 108.1(4) . . ?
B10 B12 B7 109.1(4) . . ?
B11 B12 B7 60.4(3) . . ?
B9 B12 B7 107.4(4) . . ?
B10 B12 B8 108.1(4) . . ?
B11 B12 B8 106.3(4) . . ?
B9 B12 B8 60.2(3) . . ?
B7 B12 B8 58.1(3) . . ?
B10 B12 H12 120.7 . . ?
B11 B12 H12 121.9 . . ?
B9 B12 H12 121.6 . . ?
B7 B12 H12 122.0 . . ?
B8 B12 H12 122.9 . . ?
C2A C1A B4A 111.8(3) . . ?
C2A C1A B5A 111.7(4) . . ?
B4A C1A B5A 63.8(3) . . ?
C2A C1A B6A 62.3(3) . . ?
B4A C1A B6A 114.8(4) . . ?
B5A C1A B6A 61.7(3) . . ?
C2A C1A Fe1 66.0(2) . . ?
B4A C1A Fe1 68.7(2) . . ?
B5A C1A Fe1 126.9(3) . . ?
B6A C1A Fe1 124.9(3) . . ?
C2A C1A H1A 121.7 . . ?
B4A C1A H1A 118.1 . . ?
B5A C1A H1A 116.1 . . ?
B6A C1A H1A 116.1 . . ?
Fe1 C1A H1A 106.1 . . ?
C1A C2A B7A 112.1(3) . . ?
C1A C2A B11A 110.6(3) . . ?
B7A C2A B11A 64.1(3) . . ?
C1A C2A B6A 61.6(3) . . ?
B7A C2A B6A 115.3(4) . . ?
B11A C2A B6A 61.3(3) . . ?
C1A C2A Fe1 66.71(19) . . ?
B7A C2A Fe1 68.3(2) . . ?
B11A C2A Fe1 126.4(3) . . ?
B6A C2A Fe1 125.0(3) . . ?
C1A C2A H2A 121.9 . . ?
B7A C2A H2A 117.6 . . ?
B11A C2A H2A 116.7 . . ?
B6A C2A H2A 116.2 . . ?
Fe1 C2A H2A 106.1 . . ?
C1A B4A B8A 103.0(4) . . ?
C1A B4A B9A 103.3(3) . . ?
B8A B4A B9A 61.5(3) . . ?
C1A B4A B5A 58.3(3) . . ?
B8A B4A B5A 107.5(4) . . ?
B9A B4A B5A 58.6(3) . . ?
C1A B4A Fe1 63.1(2) . . ?
B8A B4A Fe1 65.0(3) . . ?
B9A B4A Fe1 119.3(3) . . ?
B5A B4A Fe1 117.0(3) . . ?
C1A B4A H4A 127.0 . . ?
B8A B4A H4A 122.9 . . ?
B9A B4A H4A 120.3 . . ?
B5A B4A H4A 120.7 . . ?
Fe1 B4A H4A 111.6 . . ?
C1A B5A B9A 104.3(4) . . ?
C1A B5A B6A 59.7(3) . . ?
B9A B5A B6A 107.9(4) . . ?
C1A B5A B10A 104.9(4) . . ?
B9A B5A B10A 60.8(3) . . ?
B6A B5A B10A 59.1(3) . . ?
C1A B5A B4A 57.9(3) . . ?
B9A B5A B4A 60.3(3) . . ?
B6A B5A B4A 108.4(4) . . ?
B10A B5A B4A 109.0(4) . . ?
C1A B5A H5A 124.9 . . ?
B9A B5A H5A 122.3 . . ?
B6A B5A H5A 121.4 . . ?
B10A B5A H5A 122.0 . . ?
B4A B5A H5A 121.2 . . ?
C1A B6A B10A 105.1(3) . . ?
C1A B6A C2A 56.1(2) . . ?
B10A B6A C2A 105.7(4) . . ?
C1A B6A B11A 103.5(3) . . ?
B10A B6A B11A 61.5(3) . . ?
C2A B6A B11A 58.1(3) . . ?
C1A B6A B5A 58.6(3) . . ?
B10A B6A B5A 60.5(3) . . ?
C2A B6A B5A 104.2(3) . . ?
B11A B6A B5A 108.8(4) . . ?
C1A B6A H6A 125.4 . . ?
B10A B6A H6A 121.7 . . ?
C2A B6A H6A 125.0 . . ?
B11A B6A H6A 122.0 . . ?
B5A B6A H6A 121.9 . . ?
C2A B7A B8A 102.6(4) . . ?
C2A B7A B11A 58.0(3) . . ?
B8A B7A B11A 105.8(4) . . ?
C2A B7A B12A 102.5(3) . . ?
B8A B7A B12A 59.9(3) . . ?
B11A B7A B12A 58.4(3) . . ?
C2A B7A Fe1 63.4(2) . . ?
B8A B7A Fe1 65.1(3) . . ?
B11A B7A Fe1 116.7(3) . . ?
B12A B7A Fe1 117.9(3) . . ?
C2A B7A H7A 126.9 . . ?
B8A B7A H7A 123.9 . . ?
B11A B7A H7A 121.2 . . ?
B12A B7A H7A 121.5 . . ?
Fe1 B7A H7A 111.7 . . ?
O1A B8A B4A 122.8(4) . . ?
O1A B8A B7A 122.2(4) . . ?
B4A B8A B7A 110.4(4) . . ?
O1A B8A B12A 115.2(4) . . ?
B4A B8A B12A 108.4(4) . . ?
B7A B8A B12A 61.0(3) . . ?
O1A B8A B9A 115.3(4) . . ?
B4A B8A B9A 60.3(3) . . ?
B7A B8A B9A 109.3(3) . . ?
B12A B8A B9A 59.4(3) . . ?
O1A B8A Fe1 116.8(3) . . ?
B4A B8A Fe1 66.2(3) . . ?
B7A B8A Fe1 64.9(3) . . ?
B12A B8A Fe1 118.7(3) . . ?
B9A B8A Fe1 119.2(3) . . ?
B5A B9A B10A 59.7(3) . . ?
B5A B9A B12A 107.5(3) . . ?
B10A B9A B12A 60.3(3) . . ?
B5A B9A B4A 61.0(3) . . ?
B10A B9A B4A 108.7(4) . . ?
B12A B9A B4A 107.1(3) . . ?
B5A B9A B8A 106.7(4) . . ?
B10A B9A B8A 107.6(3) . . ?
B12A B9A B8A 59.8(3) . . ?
B4A B9A B8A 58.2(3) . . ?
B5A B9A H9A 121.9 . . ?
B10A B9A H9A 121.3 . . ?
B12A B9A H9A 122.0 . . ?
B4A B9A H9A 121.8 . . ?
B8A B9A H9A 122.9 . . ?
B6A B10A B5A 60.5(3) . . ?
B6A B10A B9A 107.9(4) . . ?
B5A B10A B9A 59.5(3) . . ?
B6A B10A B11A 59.6(3) . . ?
B5A B10A B11A 107.3(4) . . ?
B9A B10A B11A 107.0(3) . . ?
B6A B10A B12A 107.1(4) . . ?
B5A B10A B12A 107.1(3) . . ?
B9A B10A B12A 59.9(3) . . ?
B11A B10A B12A 59.0(3) . . ?
B6A B10A H10A 121.7 . . ?
B5A B10A H10A 122.0 . . ?
B9A B10A H10A 122.0 . . ?
B11A B10A H10A 122.5 . . ?
B12A B10A H10A 122.5 . . ?
C2A B11A B6A 60.6(3) . . ?
C2A B11A B12A 104.6(3) . . ?
B6A B11A B12A 107.8(4) . . ?
C2A B11A B10A 105.5(3) . . ?
B6A B11A B10A 58.8(3) . . ?
B12A B11A B10A 60.7(3) . . ?
C2A B11A B7A 57.8(3) . . ?
B6A B11A B7A 109.5(4) . . ?
B12A B11A B7A 61.3(3) . . ?
B10A B11A B7A 110.2(3) . . ?
C2A B11A H11A 124.6 . . ?
B6A B11A H11A 121.2 . . ?
B12A B11A H11A 122.2 . . ?
B10A B11A H11A 121.8 . . ?
B7A B11A H11A 120.2 . . ?
B11A B12A B9A 108.0(4) . . ?
B11A B12A B10A 60.3(3) . . ?
B9A B12A B10A 59.8(3) . . ?
B11A B12A B8A 106.8(4) . . ?
B9A B12A B8A 60.8(3) . . ?
B10A B12A B8A 108.0(4) . . ?
B11A B12A B7A 60.3(3) . . ?
B9A B12A B7A 108.9(4) . . ?
B10A B12A B7A 109.2(4) . . ?
B8A B12A B7A 59.1(3) . . ?
B11A B12A H12A 122.1 . . ?
B9A B12A H12A 121.2 . . ?
B10A B12A H12A 121.2 . . ?
B8A B12A H12A 122.4 . . ?
B7A B12A H12A 121.2 . . ?

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
C6 O1 C3 C4 6.2(5) . . . . ?
B8 O1 C3 C4 151.9(4) . . . . ?
O1 C3 C4 C5 -29.0(5) . . . . ?
C3 C4 C5 C6 41.0(5) . . . . ?
C3 O1 C6 C5 19.0(5) . . . . ?
B8 O1 C6 C5 -127.2(4) . . . . ?
C4 C5 C6 O1 -37.0(5) . . . . ?
C6A O1A C3A C4A 9.0(5) . . . . ?
B8A O1A C3A C4A -141.8(4) . . . . ?
O1A C3A C4A C5A -31.5(4) . . . . ?
C3A C4A C5A C6A 42.7(5) . . . . ?
C3A O1A C6A C5A 17.1(4) . . . . ?
B8A O1A C6A C5A 168.3(4) . . . . ?
C4A C5A C6A O1A -36.0(5) . . . . ?
B4 C1 C2 B7 -0.2(5) . . . . ?
B5 C1 C2 B7 -68.3(4) . . . . ?
B6 C1 C2 B7 -107.2(4) . . . . ?
Fe1 C1 C2 B7 52.3(3) . . . . ?
B4 C1 C2 B11 68.8(4) . . . . ?
B5 C1 C2 B11 0.7(5) . . . . ?
B6 C1 C2 B11 -38.2(3) . . . . ?
Fe1 C1 C2 B11 121.3(3) . . . . ?
B4 C1 C2 B6 107.0(4) . . . . ?
B5 C1 C2 B6 38.9(3) . . . . ?
Fe1 C1 C2 B6 159.5(3) . . . . ?
B4 C1 C2 Fe1 -52.5(3) . . . . ?
B5 C1 C2 Fe1 -120.6(3) . . . . ?
B6 C1 C2 Fe1 -159.5(3) . . . . ?
C2 C1 B4 B8 -1.6(5) . . . . ?
B5 C1 B4 B8 102.7(4) . . . . ?
B6 C1 B4 B8 66.6(5) . . . . ?
Fe1 C1 B4 B8 -53.5(3) . . . . ?
C2 C1 B4 B5 -104.2(4) . . . . ?
B6 C1 B4 B5 -36.1(4) . . . . ?
Fe1 C1 B4 B5 -156.2(3) . . . . ?
C2 C1 B4 B9 -64.7(5) . . . . ?
B5 C1 B4 B9 39.5(3) . . . . ?
B6 C1 B4 B9 3.4(5) . . . . ?
Fe1 C1 B4 B9 -116.7(4) . . . . ?
C2 C1 B4 Fe1 52.0(3) . . . . ?
B5 C1 B4 Fe1 156.2(3) . . . . ?
B6 C1 B4 Fe1 120.1(4) . . . . ?
C2 C1 B5 B6 -39.2(3) . . . . ?
B4 C1 B5 B6 -142.4(4) . . . . ?
Fe1 C1 B5 B6 -115.1(4) . . . . ?
C2 C1 B5 B9 62.9(4) . . . . ?
B4 C1 B5 B9 -40.2(4) . . . . ?
B6 C1 B5 B9 102.1(4) . . . . ?
Fe1 C1 B5 B9 -13.0(5) . . . . ?
C2 C1 B5 B4 103.1(4) . . . . ?
B6 C1 B5 B4 142.4(4) . . . . ?
Fe1 C1 B5 B4 27.2(4) . . . . ?
C2 C1 B5 B10 1.1(4) . . . . ?
B4 C1 B5 B10 -102.0(4) . . . . ?
B6 C1 B5 B10 40.3(3) . . . . ?
Fe1 C1 B5 B10 -74.8(4) . . . . ?
B8 B4 B5 C1 -96.3(5) . . . . ?
B9 B4 B5 C1 -134.3(4) . . . . ?
Fe1 B4 B5 C1 -24.2(3) . . . . ?
C1 B4 B5 B6 33.5(3) . . . . ?
B8 B4 B5 B6 -62.8(5) . . . . ?
B9 B4 B5 B6 -100.8(4) . . . . ?
Fe1 B4 B5 B6 9.3(5) . . . . ?
C1 B4 B5 B9 134.3(4) . . . . ?
B8 B4 B5 B9 38.0(4) . . . . ?
Fe1 B4 B5 B9 110.1(4) . . . . ?
C1 B4 B5 B10 97.0(4) . . . . ?
B8 B4 B5 B10 0.7(5) . . . . ?
B9 B4 B5 B10 -37.3(3) . . . . ?
Fe1 B4 B5 B10 72.8(4) . . . . ?
B4 C1 B6 C2 -101.9(4) . . . . ?
B5 C1 B6 C2 -138.4(4) . . . . ?
Fe1 C1 B6 C2 -23.2(3) . . . . ?
C2 C1 B6 B5 138.4(4) . . . . ?
B4 C1 B6 B5 36.5(4) . . . . ?
Fe1 C1 B6 B5 115.2(4) . . . . ?
C2 C1 B6 B11 35.0(3) . . . . ?
B4 C1 B6 B11 -66.9(5) . . . . ?
B5 C1 B6 B11 -103.4(4) . . . . ?
Fe1 C1 B6 B11 11.7(5) . . . . ?
C2 C1 B6 B10 97.4(4) . . . . ?
B4 C1 B6 B10 -4.5(5) . . . . ?
B5 C1 B6 B10 -41.0(3) . . . . ?
Fe1 C1 B6 B10 74.2(5) . . . . ?
B7 C2 B6 C1 102.6(4) . . . . ?
B11 C2 B6 C1 139.3(4) . . . . ?
Fe1 C2 B6 C1 23.2(3) . . . . ?
C1 C2 B6 B5 -35.9(3) . . . . ?
B7 C2 B6 B5 66.7(5) . . . . ?
B11 C2 B6 B5 103.4(4) . . . . ?
Fe1 C2 B6 B5 -12.8(5) . . . . ?
C1 C2 B6 B11 -139.3(4) . . . . ?
B7 C2 B6 B11 -36.7(4) . . . . ?
Fe1 C2 B6 B11 -116.2(4) . . . . ?
C1 C2 B6 B10 -99.3(4) . . . . ?
B7 C2 B6 B10 3.4(5) . . . . ?
B11 C2 B6 B10 40.1(3) . . . . ?
Fe1 C2 B6 B10 -76.1(4) . . . . ?
B9 B5 B6 C1 -97.4(4) . . . . ?
B4 B5 B6 C1 -33.2(3) . . . . ?
B10 B5 B6 C1 -133.9(4) . . . . ?
C1 B5 B6 C2 34.5(3) . . . . ?
B9 B5 B6 C2 -62.9(4) . . . . ?
B4 B5 B6 C2 1.3(5) . . . . ?
B10 B5 B6 C2 -99.4(4) . . . . ?
C1 B5 B6 B11 95.6(4) . . . . ?
B9 B5 B6 B11 -1.8(5) . . . . ?
B4 B5 B6 B11 62.4(5) . . . . ?
B10 B5 B6 B11 -38.3(3) . . . . ?
C1 B5 B6 B10 133.9(4) . . . . ?
B9 B5 B6 B10 36.5(3) . . . . ?
B4 B5 B6 B10 100.7(4) . . . . ?
C1 C2 B7 B8 1.8(5) . . . . ?
B11 C2 B7 B8 -102.1(4) . . . . ?
B6 C2 B7 B8 -66.0(4) . . . . ?
Fe1 C2 B7 B8 53.5(3) . . . . ?
C1 C2 B7 B11 103.9(4) . . . . ?
B6 C2 B7 B11 36.1(4) . . . . ?
Fe1 C2 B7 B11 155.6(3) . . . . ?
C1 C2 B7 B12 64.8(4) . . . . ?
B11 C2 B7 B12 -39.1(3) . . . . ?
B6 C2 B7 B12 -3.1(4) . . . . ?
Fe1 C2 B7 B12 116.5(3) . . . . ?
C1 C2 B7 Fe1 -51.7(3) . . . . ?
B11 C2 B7 Fe1 -155.6(3) . . . . ?
B6 C2 B7 Fe1 -119.6(3) . . . . ?
C3 O1 B8 B4 32.9(7) . . . . ?
C6 O1 B8 B4 175.1(5) . . . . ?
C3 O1 B8 B7 -173.2(4) . . . . ?
C6 O1 B8 B7 -31.0(6) . . . . ?
C3 O1 B8 B9 -37.7(5) . . . . ?
C6 O1 B8 B9 104.5(5) . . . . ?
C3 O1 B8 B12 -103.2(5) . . . . ?
C6 O1 B8 B12 39.0(6) . . . . ?
C3 O1 B8 Fe1 110.0(4) . . . . ?
C6 O1 B8 Fe1 -107.8(4) . . . . ?
C1 B4 B8 O1 159.6(4) . . . . ?
B5 B4 B8 O1 -139.2(4) . . . . ?
B9 B4 B8 O1 -101.8(5) . . . . ?
Fe1 B4 B8 O1 107.5(5) . . . . ?
C1 B4 B8 B7 2.7(5) . . . . ?
B5 B4 B8 B7 63.9(5) . . . . ?
B9 B4 B8 B7 101.2(4) . . . . ?
Fe1 B4 B8 B7 -49.5(3) . . . . ?
C1 B4 B8 B9 -98.6(4) . . . . ?
B5 B4 B8 B9 -37.4(4) . . . . ?
Fe1 B4 B8 B9 -150.7(3) . . . . ?
C1 B4 B8 B12 -61.9(5) . . . . ?
B5 B4 B8 B12 -0.7(6) . . . . ?
B9 B4 B8 B12 36.6(4) . . . . ?
Fe1 B4 B8 B12 -114.1(4) . . . . ?
C1 B4 B8 Fe1 52.1(3) . . . . ?
B5 B4 B8 Fe1 113.3(4) . . . . ?
B9 B4 B8 Fe1 150.7(3) . . . . ?
C2 B7 B8 O1 -160.0(4) . . . . ?
B11 B7 B8 O1 139.4(4) . . . . ?
B12 B7 B8 O1 102.1(5) . . . . ?
Fe1 B7 B8 O1 -107.9(4) . . . . ?
C2 B7 B8 B4 -2.7(5) . . . . ?
B11 B7 B8 B4 -63.3(5) . . . . ?
B12 B7 B8 B4 -100.6(4) . . . . ?
Fe1 B7 B8 B4 49.4(3) . . . . ?
C2 B7 B8 B9 62.1(4) . . . . ?
B11 B7 B8 B9 1.6(5) . . . . ?
B12 B7 B8 B9 -35.7(3) . . . . ?
Fe1 B7 B8 B9 114.3(3) . . . . ?
C2 B7 B8 B12 97.9(4) . . . . ?
B11 B7 B8 B12 37.3(3) . . . . ?
Fe1 B7 B8 B12 150.0(3) . . . . ?
C2 B7 B8 Fe1 -52.1(3) . . . . ?
B11 B7 B8 Fe1 -112.7(3) . . . . ?
B12 B7 B8 Fe1 -150.0(3) . . . . ?
C1 B5 B9 B10 -98.8(4) . . . . ?
B6 B5 B9 B10 -36.8(4) . . . . ?
B4 B5 B9 B10 -137.9(4) . . . . ?
C1 B5 B9 B12 -61.1(4) . . . . ?
B6 B5 B9 B12 0.9(5) . . . . ?
B4 B5 B9 B12 -100.3(4) . . . . ?
B10 B5 B9 B12 37.7(3) . . . . ?
C1 B5 B9 B8 2.9(5) . . . . ?
B6 B5 B9 B8 64.9(4) . . . . ?
B4 B5 B9 B8 -36.3(3) . . . . ?
B10 B5 B9 B8 101.7(4) . . . . ?
C1 B5 B9 B4 39.2(3) . . . . ?
B6 B5 B9 B4 101.1(4) . . . . ?
B10 B5 B9 B4 137.9(4) . . . . ?
O1 B8 B9 B10 -142.4(4) . . . . ?
B4 B8 B9 B10 101.1(4) . . . . ?
B7 B8 B9 B10 -0.8(5) . . . . ?
B12 B8 B9 B10 -37.4(4) . . . . ?
Fe1 B8 B9 B10 70.5(4) . . . . ?
O1 B8 B9 B12 -104.9(4) . . . . ?
B4 B8 B9 B12 138.5(4) . . . . ?
B7 B8 B9 B12 36.6(3) . . . . ?
Fe1 B8 B9 B12 107.9(4) . . . . ?
O1 B8 B9 B5 153.7(4) . . . . ?
B4 B8 B9 B5 37.1(3) . . . . ?
B7 B8 B9 B5 -64.8(4) . . . . ?
B12 B8 B9 B5 -101.4(4) . . . . ?
Fe1 B8 B9 B5 6.6(5) . . . . ?
O1 B8 B9 B4 116.6(4) . . . . ?
B7 B8 B9 B4 -101.9(4) . . . . ?
B12 B8 B9 B4 -138.5(4) . . . . ?
Fe1 B8 B9 B4 -30.5(3) . . . . ?
C1 B4 B9 B10 -1.0(5) . . . . ?
B8 B4 B9 B10 -99.9(4) . . . . ?
B5 B4 B9 B10 38.1(4) . . . . ?
Fe1 B4 B9 B10 -68.8(4) . . . . ?
C1 B4 B9 B12 61.6(4) . . . . ?
B8 B4 B9 B12 -37.4(3) . . . . ?
B5 B4 B9 B12 100.6(4) . . . . ?
Fe1 B4 B9 B12 -6.2(4) . . . . ?
C1 B4 B9 B5 -39.1(3) . . . . ?
B8 B4 B9 B5 -138.0(4) . . . . ?
Fe1 B4 B9 B5 -106.9(4) . . . . ?
C1 B4 B9 B8 98.9(4) . . . . ?
B5 B4 B9 B8 138.0(4) . . . . ?
Fe1 B4 B9 B8 31.1(3) . . . . ?
B5 B9 B10 B12 137.3(4) . . . . ?
B8 B9 B10 B12 38.2(4) . . . . ?
B4 B9 B10 B12 99.6(4) . . . . ?
B12 B9 B10 B11 -38.5(4) . . . . ?
B5 B9 B10 B11 98.8(4) . . . . ?
B8 B9 B10 B11 -0.2(5) . . . . ?
B4 B9 B10 B11 61.1(5) . . . . ?
B12 B9 B10 B6 -101.2(4) . . . . ?
B5 B9 B10 B6 36.1(4) . . . . ?
B8 B9 B10 B6 -63.0(5) . . . . ?
B4 B9 B10 B6 -1.6(5) . . . . ?
B12 B9 B10 B5 -137.3(4) . . . . ?
B8 B9 B10 B5 -99.1(4) . . . . ?
B4 B9 B10 B5 -37.7(4) . . . . ?
C1 B6 B10 B12 -60.2(5) . . . . ?
C2 B6 B10 B12 -2.2(5) . . . . ?
B5 B6 B10 B12 -100.2(4) . . . . ?
B11 B6 B10 B12 37.1(3) . . . . ?
C1 B6 B10 B9 3.5(5) . . . . ?
C2 B6 B10 B9 61.6(4) . . . . ?
B5 B6 B10 B9 -36.5(3) . . . . ?
B11 B6 B10 B9 100.9(4) . . . . ?
C1 B6 B10 B11 -97.3(4) . . . . ?
C2 B6 B10 B11 -39.3(3) . . . . ?
B5 B6 B10 B11 -137.3(4) . . . . ?
C1 B6 B10 B5 40.0(3) . . . . ?
C2 B6 B10 B5 98.1(4) . . . . ?
B11 B6 B10 B5 137.3(4) . . . . ?
C1 B5 B10 B12 60.7(4) . . . . ?
B6 B5 B10 B12 100.6(4) . . . . ?
B9 B5 B10 B12 -38.3(3) . . . . ?
B4 B5 B10 B12 -0.4(5) . . . . ?
C1 B5 B10 B9 99.0(4) . . . . ?
B6 B5 B10 B9 138.9(4) . . . . ?
B4 B5 B10 B9 37.9(4) . . . . ?
C1 B5 B10 B11 -2.4(4) . . . . ?
B6 B5 B10 B11 37.5(3) . . . . ?
B9 B5 B10 B11 -101.4(4) . . . . ?
B4 B5 B10 B11 -63.6(4) . . . . ?
C1 B5 B10 B6 -39.9(3) . . . . ?
B9 B5 B10 B6 -138.9(4) . . . . ?
B4 B5 B10 B6 -101.0(4) . . . . ?
C1 C2 B11 B6 38.1(3) . . . . ?
B7 C2 B11 B6 142.7(4) . . . . ?
Fe1 C2 B11 B6 114.5(4) . . . . ?
C1 C2 B11 B12 -64.0(4) . . . . ?
B7 C2 B11 B12 40.6(3) . . . . ?
B6 C2 B11 B12 -102.1(4) . . . . ?
Fe1 C2 B11 B12 12.4(5) . . . . ?
C1 C2 B11 B10 -2.3(5) . . . . ?
B7 C2 B11 B10 102.3(4) . . . . ?
B6 C2 B11 B10 -40.4(3) . . . . ?
Fe1 C2 B11 B10 74.1(4) . . . . ?
C1 C2 B11 B7 -104.6(4) . . . . ?
B6 C2 B11 B7 -142.7(4) . . . . ?
Fe1 C2 B11 B7 -28.2(4) . . . . ?
C1 B6 B11 C2 -33.8(3) . . . . ?
B5 B6 B11 C2 -95.4(4) . . . . ?
B10 B6 B11 C2 -134.1(3) . . . . ?
C1 B6 B11 B12 63.6(5) . . . . ?
C2 B6 B11 B12 97.4(4) . . . . ?
B5 B6 B11 B12 2.0(5) . . . . ?
B10 B6 B11 B12 -36.7(3) . . . . ?
C1 B6 B11 B10 100.4(4) . . . . ?
C2 B6 B11 B10 134.1(3) . . . . ?
B5 B6 B11 B10 38.7(3) . . . . ?
C1 B6 B11 B7 -0.9(5) . . . . ?
C2 B6 B11 B7 32.9(3) . . . . ?
B5 B6 B11 B7 -62.5(5) . . . . ?
B10 B6 B11 B7 -101.3(4) . . . . ?
B12 B10 B11 C2 -98.5(4) . . . . ?
B9 B10 B11 C2 -59.9(5) . . . . ?
B6 B10 B11 C2 40.0(3) . . . . ?
B5 B10 B11 C2 2.8(4) . . . . ?
B12 B10 B11 B6 -138.5(4) . . . . ?
B9 B10 B11 B6 -99.9(4) . . . . ?
B5 B10 B11 B6 -37.1(3) . . . . ?
B9 B10 B11 B12 38.6(3) . . . . ?
B6 B10 B11 B12 138.5(4) . . . . ?
B5 B10 B11 B12 101.4(4) . . . . ?
B12 B10 B11 B7 -37.4(4) . . . . ?
B9 B10 B11 B7 1.2(5) . . . . ?
B6 B10 B11 B7 101.1(4) . . . . ?
B5 B10 B11 B7 64.0(5) . . . . ?
B8 B7 B11 C2 95.7(4) . . . . ?
B12 B7 B11 C2 134.0(4) . . . . ?
Fe1 B7 B11 C2 24.5(3) . . . . ?
C2 B7 B11 B6 -33.4(3) . . . . ?
B8 B7 B11 B6 62.3(5) . . . . ?
B12 B7 B11 B6 100.6(4) . . . . ?
Fe1 B7 B11 B6 -8.9(5) . . . . ?
C2 B7 B11 B12 -134.0(4) . . . . ?
B8 B7 B11 B12 -38.4(4) . . . . ?
Fe1 B7 B11 B12 -109.5(4) . . . . ?
C2 B7 B11 B10 -97.4(4) . . . . ?
B8 B7 B11 B10 -1.7(5) . . . . ?
B12 B7 B11 B10 36.7(4) . . . . ?
Fe1 B7 B11 B10 -72.8(5) . . . . ?
B9 B10 B12 B11 -136.9(4) . . . . ?
B6 B10 B12 B11 -36.9(3) . . . . ?
B5 B10 B12 B11 -99.0(4) . . . . ?
B11 B10 B12 B9 136.9(4) . . . . ?
B6 B10 B12 B9 100.0(4) . . . . ?
B5 B10 B12 B9 38.0(3) . . . . ?
B9 B10 B12 B7 -99.6(4) . . . . ?
B11 B10 B12 B7 37.3(3) . . . . ?
B6 B10 B12 B7 0.4(5) . . . . ?
B5 B10 B12 B7 -61.7(4) . . . . ?
B9 B10 B12 B8 -38.0(4) . . . . ?
B11 B10 B12 B8 98.9(4) . . . . ?
B6 B10 B12 B8 62.1(5) . . . . ?
B5 B10 B12 B8 0.0(5) . . . . ?
C2 B11 B12 B10 99.5(4) . . . . ?
B6 B11 B12 B10 37.2(4) . . . . ?
B7 B11 B12 B10 138.8(4) . . . . ?
C2 B11 B12 B9 60.8(4) . . . . ?
B6 B11 B12 B9 -1.4(5) . . . . ?
B10 B11 B12 B9 -38.7(3) . . . . ?
B7 B11 B12 B9 100.1(4) . . . . ?
C2 B11 B12 B7 -39.3(3) . . . . ?
B6 B11 B12 B7 -101.6(4) . . . . ?
B10 B11 B12 B7 -138.8(4) . . . . ?
C2 B11 B12 B8 -2.5(5) . . . . ?
B6 B11 B12 B8 -64.8(5) . . . . ?
B10 B11 B12 B8 -102.0(4) . . . . ?
B7 B11 B12 B8 36.8(3) . . . . ?
B5 B9 B12 B10 -38.4(3) . . . . ?
B8 B9 B12 B10 -137.6(4) . . . . ?
B4 B9 B12 B10 -101.5(4) . . . . ?
B10 B9 B12 B11 38.8(3) . . . . ?
B5 B9 B12 B11 0.4(5) . . . . ?
B8 B9 B12 B11 -98.9(4) . . . . ?
B4 B9 B12 B11 -62.8(4) . . . . ?
B10 B9 B12 B7 102.5(4) . . . . ?
B5 B9 B12 B7 64.1(4) . . . . ?
B8 B9 B12 B7 -35.1(3) . . . . ?
B4 B9 B12 B7 1.0(4) . . . . ?
B10 B9 B12 B8 137.6(4) . . . . ?
B5 B9 B12 B8 99.2(4) . . . . ?
B4 B9 B12 B8 36.1(3) . . . . ?
C2 B7 B12 B10 1.5(4) . . . . ?
B8 B7 B12 B10 99.9(4) . . . . ?
B11 B7 B12 B10 -37.4(3) . . . . ?
Fe1 B7 B12 B10 68.4(4) . . . . ?
C2 B7 B12 B11 38.9(3) . . . . ?
B8 B7 B12 B11 137.3(4) . . . . ?
Fe1 B7 B12 B11 105.8(4) . . . . ?
C2 B7 B12 B9 -62.4(4) . . . . ?
B8 B7 B12 B9 36.0(3) . . . . ?
B11 B7 B12 B9 -101.3(4) . . . . ?
Fe1 B7 B12 B9 4.5(5) . . . . ?
C2 B7 B12 B8 -98.4(4) . . . . ?
B11 B7 B12 B8 -137.3(4) . . . . ?
Fe1 B7 B12 B8 -31.6(3) . . . . ?
O1 B8 B12 B10 143.2(4) . . . . ?
B4 B8 B12 B10 0.5(5) . . . . ?
B7 B8 B12 B10 -101.6(4) . . . . ?
B9 B8 B12 B10 38.0(3) . . . . ?
Fe1 B8 B12 B10 -70.5(5) . . . . ?
O1 B8 B12 B11 -153.0(4) . . . . ?
B4 B8 B12 B11 64.3(5) . . . . ?
B7 B8 B12 B11 -37.9(3) . . . . ?
B9 B8 B12 B11 101.8(4) . . . . ?
Fe1 B8 B12 B11 -6.7(5) . . . . ?
O1 B8 B12 B9 105.1(5) . . . . ?
B4 B8 B12 B9 -37.6(4) . . . . ?
B7 B8 B12 B9 -139.7(4) . . . . ?
Fe1 B8 B12 B9 -108.5(4) . . . . ?
O1 B8 B12 B7 -115.2(5) . . . . ?
B4 B8 B12 B7 102.1(4) . . . . ?
B9 B8 B12 B7 139.7(4) . . . . ?
Fe1 B8 B12 B7 31.2(3) . . . . ?
B4A C1A C2A B7A -0.3(5) . . . . ?
B5A C1A C2A B7A -69.6(4) . . . . ?
B6A C1A C2A B7A -107.8(4) . . . . ?
Fe1 C1A C2A B7A 52.5(3) . . . . ?
B4A C1A C2A B11A 69.2(4) . . . . ?
B5A C1A C2A B11A -0.1(4) . . . . ?
B6A C1A C2A B11A -38.3(3) . . . . ?
Fe1 C1A C2A B11A 121.9(3) . . . . ?
B4A C1A C2A B6A 107.5(4) . . . . ?
B5A C1A C2A B6A 38.2(3) . . . . ?
Fe1 C1A C2A B6A 160.2(3) . . . . ?
B4A C1A C2A Fe1 -52.7(3) . . . . ?
B5A C1A C2A Fe1 -122.0(3) . . . . ?
B6A C1A C2A Fe1 -160.2(3) . . . . ?
C2A C1A B4A B8A -1.7(5) . . . . ?
B5A C1A B4A B8A 102.6(4) . . . . ?
B6A C1A B4A B8A 66.8(5) . . . . ?
Fe1 C1A B4A B8A -52.9(3) . . . . ?
C2A C1A B4A B9A -65.0(4) . . . . ?
B5A C1A B4A B9A 39.3(3) . . . . ?
B6A C1A B4A B9A 3.4(5) . . . . ?
Fe1 C1A B4A B9A -116.3(3) . . . . ?
C2A C1A B4A B5A -104.3(4) . . . . ?
B6A C1A B4A B5A -35.8(4) . . . . ?
Fe1 C1A B4A B5A -155.6(3) . . . . ?
C2A C1A B4A Fe1 51.3(3) . . . . ?
B5A C1A B4A Fe1 155.6(3) . . . . ?
B6A C1A B4A Fe1 119.8(4) . . . . ?
C2A C1A B5A B9A 64.2(4) . . . . ?
B4A C1A B5A B9A -40.3(3) . . . . ?
B6A C1A B5A B9A 102.6(4) . . . . ?
Fe1 C1A B5A B9A -11.5(5) . . . . ?
C2A C1A B5A B6A -38.5(3) . . . . ?
B4A C1A B5A B6A -142.9(4) . . . . ?
Fe1 C1A B5A B6A -114.1(4) . . . . ?
C2A C1A B5A B10A 1.1(4) . . . . ?
B4A C1A B5A B10A -103.4(4) . . . . ?
B6A C1A B5A B10A 39.5(3) . . . . ?
Fe1 C1A B5A B10A -74.6(4) . . . . ?
C2A C1A B5A B4A 104.4(4) . . . . ?
B6A C1A B5A B4A 142.9(4) . . . . ?
Fe1 C1A B5A B4A 28.8(4) . . . . ?
B8A B4A B5A C1A -94.8(4) . . . . ?
B9A B4A B5A C1A -133.9(4) . . . . ?
Fe1 B4A B5A C1A -24.5(3) . . . . ?
C1A B4A B5A B9A 133.9(4) . . . . ?
B8A B4A B5A B9A 39.1(4) . . . . ?
Fe1 B4A B5A B9A 109.4(4) . . . . ?
C1A B4A B5A B6A 33.3(4) . . . . ?
B8A B4A B5A B6A -61.5(5) . . . . ?
B9A B4A B5A B6A -100.6(4) . . . . ?
Fe1 B4A B5A B6A 8.8(5) . . . . ?
C1A B4A B5A B10A 96.0(4) . . . . ?
B8A B4A B5A B10A 1.2(5) . . . . ?
B9A B4A B5A B10A -37.9(3) . . . . ?
Fe1 B4A B5A B10A 71.5(4) . . . . ?
C2A C1A B6A B10A 99.0(4) . . . . ?
B4A C1A B6A B10A -3.7(5) . . . . ?
B5A C1A B6A B10A -40.3(4) . . . . ?
Fe1 C1A B6A B10A 76.8(4) . . . . ?
B4A C1A B6A C2A -102.7(4) . . . . ?
B5A C1A B6A C2A -139.3(4) . . . . ?
Fe1 C1A B6A C2A -22.1(3) . . . . ?
C2A C1A B6A B11A 35.2(3) . . . . ?
B4A C1A B6A B11A -67.4(4) . . . . ?
B5A C1A B6A B11A -104.0(4) . . . . ?
Fe1 C1A B6A B11A 13.1(5) . . . . ?
C2A C1A B6A B5A 139.3(4) . . . . ?
B4A C1A B6A B5A 36.6(4) . . . . ?
Fe1 C1A B6A B5A 117.1(4) . . . . ?
B7A C2A B6A C1A 102.6(4) . . . . ?
B11A C2A B6A C1A 138.6(4) . . . . ?
Fe1 C2A B6A C1A 22.3(3) . . . . ?
C1A C2A B6A B10A -97.9(4) . . . . ?
B7A C2A B6A B10A 4.7(5) . . . . ?
B11A C2A B6A B10A 40.7(3) . . . . ?
Fe1 C2A B6A B10A -75.6(4) . . . . ?
C1A C2A B6A B11A -138.6(4) . . . . ?
B7A C2A B6A B11A -36.0(3) . . . . ?
Fe1 C2A B6A B11A -116.3(4) . . . . ?
C1A C2A B6A B5A -35.1(3) . . . . ?
B7A C2A B6A B5A 67.5(5) . . . . ?
B11A C2A B6A B5A 103.5(4) . . . . ?
Fe1 C2A B6A B5A -12.8(5) . . . . ?
B9A B5A B6A C1A -96.4(4) . . . . ?
B10A B5A B6A C1A -134.2(4) . . . . ?
B4A B5A B6A C1A -32.6(4) . . . . ?
C1A B5A B6A B10A 134.2(4) . . . . ?
B9A B5A B6A B10A 37.7(4) . . . . ?
B4A B5A B6A B10A 101.6(4) . . . . ?
C1A B5A B6A C2A 34.0(3) . . . . ?
B9A B5A B6A C2A -62.5(5) . . . . ?
B10A B5A B6A C2A -100.2(4) . . . . ?
B4A B5A B6A C2A 1.4(5) . . . . ?
C1A B5A B6A B11A 94.6(4) . . . . ?
B9A B5A B6A B11A -1.8(5) . . . . ?
B10A B5A B6A B11A -39.5(4) . . . . ?
B4A B5A B6A B11A 62.1(5) . . . . ?
C1A C2A B7A B8A 2.0(4) . . . . ?
B11A C2A B7A B8A -101.0(4) . . . . ?
B6A C2A B7A B8A -66.0(4) . . . . ?
Fe1 C2A B7A B8A 53.6(3) . . . . ?
C1A C2A B7A B11A 103.0(4) . . . . ?
B6A C2A B7A B11A 35.0(4) . . . . ?
Fe1 C2A B7A B11A 154.6(3) . . . . ?
C1A C2A B7A B12A 63.5(4) . . . . ?
B11A C2A B7A B12A -39.5(3) . . . . ?
B6A C2A B7A B12A -4.5(4) . . . . ?
Fe1 C2A B7A B12A 115.1(3) . . . . ?
C1A C2A B7A Fe1 -51.6(3) . . . . ?
B11A C2A B7A Fe1 -154.6(3) . . . . ?
B6A C2A B7A Fe1 -119.6(3) . . . . ?
C3A O1A B8A B4A 177.4(4) . . . . ?
C6A O1A B8A B4A 29.5(7) . . . . ?
C3A O1A B8A B7A -29.0(7) . . . . ?
C6A O1A B8A B7A -176.9(4) . . . . ?
C3A O1A B8A B12A 41.3(6) . . . . ?
C6A O1A B8A B12A -106.5(4) . . . . ?
C3A O1A B8A B9A 107.7(5) . . . . ?
C6A O1A B8A B9A -40.1(6) . . . . ?
C3A O1A B8A Fe1 -104.9(4) . . . . ?
C6A O1A B8A Fe1 107.2(4) . . . . ?
C1A B4A B8A O1A 159.2(4) . . . . ?
B9A B4A B8A O1A -102.5(5) . . . . ?
B5A B4A B8A O1A -140.2(4) . . . . ?
Fe1 B4A B8A O1A 107.5(5) . . . . ?
C1A B4A B8A B7A 2.9(5) . . . . ?
B9A B4A B8A B7A 101.2(4) . . . . ?
B5A B4A B8A B7A 63.4(5) . . . . ?
Fe1 B4A B8A B7A -48.8(3) . . . . ?
C1A B4A B8A B12A -62.2(5) . . . . ?
B9A B4A B8A B12A 36.0(4) . . . . ?
B5A B4A B8A B12A -1.7(6) . . . . ?
Fe1 B4A B8A B12A -114.0(4) . . . . ?
C1A B4A B8A B9A -98.3(4) . . . . ?
B5A B4A B8A B9A -37.7(4) . . . . ?
Fe1 B4A B8A B9A -150.0(3) . . . . ?
C1A B4A B8A Fe1 51.7(3) . . . . ?
B9A B4A B8A Fe1 150.0(3) . . . . ?
B5A B4A B8A Fe1 112.3(3) . . . . ?
C2A B7A B8A O1A -159.6(4) . . . . ?
B11A B7A B8A O1A 140.5(4) . . . . ?
B12A B7A B8A O1A 103.1(5) . . . . ?
Fe1 B7A B8A O1A -107.0(4) . . . . ?
C2A B7A B8A B4A -3.1(5) . . . . ?
B11A B7A B8A B4A -63.0(5) . . . . ?
B12A B7A B8A B4A -100.4(4) . . . . ?
Fe1 B7A B8A B4A 49.5(3) . . . . ?
C2A B7A B8A B12A 97.3(4) . . . . ?
B11A B7A B8A B12A 37.3(4) . . . . ?
Fe1 B7A B8A B12A 149.8(3) . . . . ?
C2A B7A B8A B9A 61.5(5) . . . . ?
B11A B7A B8A B9A 1.5(5) . . . . ?
B12A B7A B8A B9A -35.8(4) . . . . ?
Fe1 B7A B8A B9A 114.0(4) . . . . ?
C2A B7A B8A Fe1 -52.5(3) . . . . ?
B11A B7A B8A Fe1 -112.5(3) . . . . ?
B12A B7A B8A Fe1 -149.8(3) . . . . ?
C1A B5A B9A B10A -99.3(4) . . . . ?
B6A B5A B9A B10A -37.0(3) . . . . ?
B4A B5A B9A B10A -138.3(4) . . . . ?
C1A B5A B9A B12A -61.1(4) . . . . ?
B6A B5A B9A B12A 1.2(5) . . . . ?
B10A B5A B9A B12A 38.1(3) . . . . ?
B4A B5A B9A B12A -100.2(4) . . . . ?
C1A B5A B9A B4A 39.1(3) . . . . ?
B6A B5A B9A B4A 101.4(4) . . . . ?
B10A B5A B9A B4A 138.3(4) . . . . ?
C1A B5A B9A B8A 1.7(4) . . . . ?
B6A B5A B9A B8A 64.0(4) . . . . ?
B10A B5A B9A B8A 101.0(4) . . . . ?
B4A B5A B9A B8A -37.3(3) . . . . ?
C1A B4A B9A B5A -39.1(3) . . . . ?
B8A B4A B9A B5A -136.9(4) . . . . ?
Fe1 B4A B9A B5A -105.6(4) . . . . ?
C1A B4A B9A B10A -1.8(4) . . . . ?
B8A B4A B9A B10A -99.6(4) . . . . ?
B5A B4A B9A B10A 37.3(4) . . . . ?
Fe1 B4A B9A B10A -68.3(4) . . . . ?
C1A B4A B9A B12A 61.8(4) . . . . ?
B8A B4A B9A B12A -35.9(3) . . . . ?
B5A B4A B9A B12A 100.9(4) . . . . ?
Fe1 B4A B9A B12A -4.6(4) . . . . ?
C1A B4A B9A B8A 97.8(4) . . . . ?
B5A B4A B9A B8A 136.9(4) . . . . ?
Fe1 B4A B9A B8A 31.3(3) . . . . ?
O1A B8A B9A B5A 153.5(4) . . . . ?
B4A B8A B9A B5A 38.6(3) . . . . ?
B7A B8A B9A B5A -64.4(5) . . . . ?
B12A B8A B9A B5A -100.9(4) . . . . ?
Fe1 B8A B9A B5A 7.0(4) . . . . ?
O1A B8A B9A B10A -143.7(4) . . . . ?
B4A B8A B9A B10A 101.4(4) . . . . ?
B7A B8A B9A B10A -1.6(5) . . . . ?
B12A B8A B9A B10A -38.1(4) . . . . ?
Fe1 B8A B9A B10A 69.8(4) . . . . ?
O1A B8A B9A B12A -105.5(5) . . . . ?
B4A B8A B9A B12A 139.6(4) . . . . ?
B7A B8A B9A B12A 36.5(4) . . . . ?
Fe1 B8A B9A B12A 108.0(4) . . . . ?
O1A B8A B9A B4A 114.9(4) . . . . ?
B7A B8A B9A B4A -103.0(4) . . . . ?
B12A B8A B9A B4A -139.6(4) . . . . ?
Fe1 B8A B9A B4A -31.6(3) . . . . ?
C1A B6A B10A B5A 39.4(3) . . . . ?
C2A B6A B10A B5A 97.7(4) . . . . ?
B11A B6A B10A B5A 136.7(4) . . . . ?
C1A B6A B10A B9A 2.2(5) . . . . ?
C2A B6A B10A B9A 60.6(5) . . . . ?
B11A B6A B10A B9A 99.6(4) . . . . ?
B5A B6A B10A B9A -37.1(3) . . . . ?
C1A B6A B10A B11A -97.4(4) . . . . ?
C2A B6A B10A B11A -39.0(3) . . . . ?
B5A B6A B10A B11A -136.7(4) . . . . ?
C1A B6A B10A B12A -60.9(4) . . . . ?
C2A B6A B10A B12A -2.6(5) . . . . ?
B11A B6A B10A B12A 36.4(3) . . . . ?
B5A B6A B10A B12A -100.3(4) . . . . ?
C1A B5A B10A B6A -39.9(3) . . . . ?
B9A B5A B10A B6A -138.2(4) . . . . ?
B4A B5A B10A B6A -100.5(4) . . . . ?
C1A B5A B10A B9A 98.3(4) . . . . ?
B6A B5A B10A B9A 138.2(4) . . . . ?
B4A B5A B10A B9A 37.7(3) . . . . ?
C1A B5A B10A B11A -1.6(4) . . . . ?
B9A B5A B10A B11A -99.9(4) . . . . ?
B6A B5A B10A B11A 38.3(3) . . . . ?
B4A B5A B10A B11A -62.2(4) . . . . ?
C1A B5A B10A B12A 60.5(4) . . . . ?
B9A B5A B10A B12A -37.9(3) . . . . ?
B6A B5A B10A B12A 100.3(4) . . . . ?
B4A B5A B10A B12A -0.2(5) . . . . ?
B5A B9A B10A B6A 37.6(4) . . . . ?
B12A B9A B10A B6A -99.7(4) . . . . ?
B4A B9A B10A B6A -0.3(5) . . . . ?
B8A B9A B10A B6A -61.8(5) . . . . ?
B12A B9A B10A B5A -137.3(4) . . . . ?
B4A B9A B10A B5A -37.9(4) . . . . ?
B8A B9A B10A B5A -99.4(4) . . . . ?
B5A B9A B10A B11A 100.4(4) . . . . ?
B12A B9A B10A B11A -36.9(4) . . . . ?
B4A B9A B10A B11A 62.5(5) . . . . ?
B8A B9A B10A B11A 1.0(5) . . . . ?
B5A B9A B10A B12A 137.3(4) . . . . ?
B4A B9A B10A B12A 99.5(4) . . . . ?
B8A B9A B10A B12A 37.9(4) . . . . ?
C1A C2A B11A B6A 38.4(3) . . . . ?
B7A C2A B11A B6A 143.8(4) . . . . ?
Fe1 C2A B11A B6A 114.1(4) . . . . ?
C1A C2A B11A B12A -64.0(4) . . . . ?
B7A C2A B11A B12A 41.4(3) . . . . ?
B6A C2A B11A B12A -102.4(4) . . . . ?
Fe1 C2A B11A B12A 11.7(5) . . . . ?
C1A C2A B11A B10A -0.9(4) . . . . ?
B7A C2A B11A B10A 104.5(4) . . . . ?
B6A C2A B11A B10A -39.4(3) . . . . ?
Fe1 C2A B11A B10A 74.7(4) . . . . ?
C1A C2A B11A B7A -105.4(3) . . . . ?
B6A C2A B11A B7A -143.8(4) . . . . ?
Fe1 C2A B11A B7A -29.7(3) . . . . ?
C1A B6A B11A C2A -34.3(3) . . . . ?
B10A B6A B11A C2A -134.4(3) . . . . ?
B5A B6A B11A C2A -95.4(4) . . . . ?
C1A B6A B11A B12A 62.8(4) . . . . ?
B10A B6A B11A B12A -37.3(3) . . . . ?
C2A B6A B11A B12A 97.1(4) . . . . ?
B5A B6A B11A B12A 1.7(5) . . . . ?
C1A B6A B11A B10A 100.1(4) . . . . ?
C2A B6A B11A B10A 134.4(3) . . . . ?
B5A B6A B11A B10A 39.1(3) . . . . ?
C1A B6A B11A B7A -2.3(5) . . . . ?
B10A B6A B11A B7A -102.4(4) . . . . ?
C2A B6A B11A B7A 32.0(3) . . . . ?
B5A B6A B11A B7A -63.4(5) . . . . ?
B6A B10A B11A C2A 40.2(3) . . . . ?
B5A B10A B11A C2A 1.6(4) . . . . ?
B9A B10A B11A C2A -61.0(4) . . . . ?
B12A B10A B11A C2A -98.3(3) . . . . ?
B5A B10A B11A B6A -38.6(3) . . . . ?
B9A B10A B11A B6A -101.2(4) . . . . ?
B12A B10A B11A B6A -138.5(4) . . . . ?
B6A B10A B11A B12A 138.5(4) . . . . ?
B5A B10A B11A B12A 99.9(4) . . . . ?
B9A B10A B11A B12A 37.3(4) . . . . ?
B6A B10A B11A B7A 101.1(4) . . . . ?
B5A B10A B11A B7A 62.4(5) . . . . ?
B9A B10A B11A B7A -0.1(5) . . . . ?
B12A B10A B11A B7A -37.4(4) . . . . ?
B8A B7A B11A C2A 95.1(4) . . . . ?
B12A B7A B11A C2A 133.2(4) . . . . ?
Fe1 B7A B11A C2A 25.4(3) . . . . ?
C2A B7A B11A B6A -33.1(3) . . . . ?
B8A B7A B11A B6A 62.1(5) . . . . ?
B12A B7A B11A B6A 100.1(4) . . . . ?
Fe1 B7A B11A B6A -7.6(5) . . . . ?
C2A B7A B11A B12A -133.2(4) . . . . ?
B8A B7A B11A B12A -38.0(4) . . . . ?
Fe1 B7A B11A B12A -107.7(4) . . . . ?
C2A B7A B11A B10A -96.0(4) . . . . ?
B8A B7A B11A B10A -0.9(5) . . . . ?
B12A B7A B11A B10A 37.2(4) . . . . ?
Fe1 B7A B11A B10A -70.6(5) . . . . ?
C2A B11A B12A B9A 62.3(4) . . . . ?
B6A B11A B12A B9A -1.0(5) . . . . ?
B10A B11A B12A B9A -37.5(3) . . . . ?
B7A B11A B12A B9A 101.9(4) . . . . ?
C2A B11A B12A B10A 99.8(4) . . . . ?
B6A B11A B12A B10A 36.5(3) . . . . ?
B7A B11A B12A B10A 139.5(4) . . . . ?
C2A B11A B12A B8A -1.7(5) . . . . ?
B6A B11A B12A B8A -65.0(5) . . . . ?
B10A B11A B12A B8A -101.6(4) . . . . ?
B7A B11A B12A B8A 37.9(3) . . . . ?
C2A B11A B12A B7A -39.6(3) . . . . ?
B6A B11A B12A B7A -102.9(4) . . . . ?
B10A B11A B12A B7A -139.5(4) . . . . ?
B5A B9A B12A B11A -0.1(5) . . . . ?
B10A B9A B12A B11A 37.8(3) . . . . ?
B4A B9A B12A B11A -64.4(4) . . . . ?
B8A B9A B12A B11A -99.6(4) . . . . ?
B5A B9A B12A B10A -37.9(3) . . . . ?
B4A B9A B12A B10A -102.1(4) . . . . ?
B8A B9A B12A B10A -137.3(4) . . . . ?
B5A B9A B12A B8A 99.5(4) . . . . ?
B10A B9A B12A B8A 137.3(4) . . . . ?
B4A B9A B12A B8A 35.2(3) . . . . ?
B5A B9A B12A B7A 63.8(4) . . . . ?
B10A B9A B12A B7A 101.7(4) . . . . ?
B4A B9A B12A B7A -0.4(4) . . . . ?
B8A B9A B12A B7A -35.6(3) . . . . ?
B6A B10A B12A B11A -36.7(3) . . . . ?
B5A B10A B12A B11A -100.3(4) . . . . ?
B9A B10A B12A B11A -137.9(4) . . . . ?
B6A B10A B12A B9A 101.2(4) . . . . ?
B5A B10A B12A B9A 37.6(3) . . . . ?
B11A B10A B12A B9A 137.9(4) . . . . ?
B6A B10A B12A B8A 62.7(5) . . . . ?
B5A B10A B12A B8A -0.8(5) . . . . ?
B9A B10A B12A B8A -38.5(4) . . . . ?
B11A B10A B12A B8A 99.4(4) . . . . ?
B6A B10A B12A B7A 0.0(5) . . . . ?
B5A B10A B12A B7A -63.5(4) . . . . ?
B9A B10A B12A B7A -101.2(4) . . . . ?
B11A B10A B12A B7A 36.7(3) . . . . ?
O1A B8A B12A B11A -152.8(4) . . . . ?
B4A B8A B12A B11A 65.1(5) . . . . ?
B7A B8A B12A B11A -38.5(3) . . . . ?
B9A B8A B12A B11A 101.6(4) . . . . ?
Fe1 B8A B12A B11A -7.2(5) . . . . ?
O1A B8A B12A B9A 105.6(5) . . . . ?
B4A B8A B12A B9A -36.4(4) . . . . ?
B7A B8A B12A B9A -140.0(4) . . . . ?
Fe1 B8A B12A B9A -108.8(4) . . . . ?
O1A B8A B12A B10A 143.7(4) . . . . ?
B4A B8A B12A B10A 1.6(5) . . . . ?
B7A B8A B12A B10A -102.0(4) . . . . ?
B9A B8A B12A B10A 38.0(3) . . . . ?
Fe1 B8A B12A B10A -70.8(4) . . . . ?
O1A B8A B12A B7A -114.3(5) . . . . ?
B4A B8A B12A B7A 103.6(4) . . . . ?
B9A B8A B12A B7A 140.0(4) . . . . ?
Fe1 B8A B12A B7A 31.2(3) . . . . ?
C2A B7A B12A B11A 39.3(3) . . . . ?
B8A B7A B12A B11A 136.7(4) . . . . ?
Fe1 B7A B12A B11A 105.7(4) . . . . ?
C2A B7A B12A B9A -61.1(4) . . . . ?
B8A B7A B12A B9A 36.3(3) . . . . ?
B11A B7A B12A B9A -100.4(4) . . . . ?
Fe1 B7A B12A B9A 5.3(5) . . . . ?
C2A B7A B12A B10A 2.6(4) . . . . ?
B8A B7A B12A B10A 100.0(4) . . . . ?
B11A B7A B12A B10A -36.7(3) . . . . ?
Fe1 B7A B12A B10A 69.0(4) . . . . ?
C2A B7A B12A B8A -97.4(4) . . . . ?
B11A B7A B12A B8A -136.7(4) . . . . ?
Fe1 B7A B12A B8A -31.0(3) . . . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.094

_shelxl_version_number           2014/6



