#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108824
loop_
_publ_author_name
'Yasuhiro Ohki'
'Tsubasa Hatanaka'
'Kazuyuki Tatsumi'
_publ_section_title
;
 C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron
 Complex of N-Heterocyclic Carbene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17174
_journal_page_last               17186
_journal_paper_doi               10.1021/ja8063028
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C27 H41 B Fe N2 O2 '
_chemical_formula_sum            'C27 H41 B Fe N2 O2'
_chemical_formula_weight         492.29
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.603(3)
_cell_length_b                   13.690(3)
_cell_length_c                   11.323(2)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.0
_cell_volume                     2573.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20127
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            pale-violet
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1056.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3058
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0011Fo² + 0.7800σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                2250
_reflns_number_total             3066
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8063028_si_002_12.cif
_cod_data_source_block           '_Cp*FeIPr(H)2Bcat'
_cod_original_cell_volume        2573.6(8)
_cod_original_formula_sum        'C27 H41 B Fe N2 O2 '
_cod_database_code               4108824
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe(1) Fe 0.32652(3) 0.2500 0.63093(4) 0.01890(14) Uani 1.00 2 d S
O(1) O 0.32028(13) 0.2500 0.9023(2) 0.0210(6) Uani 1.00 2 d S
O(2) O 0.19126(15) 0.2500 0.8217(2) 0.0254(6) Uani 1.00 2 d S
N(1) N 0.17694(11) 0.17151(15) 0.51378(17) 0.0182(4) Uani 1.00 1 d .
C(1) C 0.2225(2) 0.2500 0.5468(2) 0.0178(7) Uani 1.00 2 d S
C(2) C 0.10407(14) 0.20060(18) 0.4630(2) 0.0212(5) Uani 1.00 1 d .
C(3) C 0.20259(16) 0.07024(18) 0.5380(2) 0.0250(6) Uani 1.00 1 d .
C(4) C 0.19693(19) 0.0036(2) 0.4300(2) 0.0354(7) Uani 1.00 1 d .
C(5) C 0.15863(19) 0.0285(2) 0.6444(2) 0.0351(7) Uani 1.00 1 d .
C(6) C 0.03985(17) 0.1339(2) 0.4203(2) 0.0336(7) Uani 1.00 1 d .
C(7) C 0.2639(2) 0.2500 0.9906(3) 0.0214(8) Uani 1.00 2 d S
C(8) C 0.1870(2) 0.2500 0.9427(3) 0.0220(8) Uani 1.00 2 d S
C(9) C 0.1191(2) 0.250000(10) 1.0124(3) 0.0345(10) Uani 1.00 2 d S
C(10) C 0.1313(2) 0.250000(10) 1.1349(3) 0.0350(11) Uani 1.00 2 d S
C(11) C 0.2083(2) 0.250000(10) 1.1829(3) 0.0315(10) Uani 1.00 2 d S
C(12) C 0.2758(2) 0.250000(10) 1.1097(3) 0.0253(9) Uani 1.00 2 d S
C(13) C 0.4482(2) 0.2500 0.6753(3) 0.0358(11) Uani 1.00 2 d S
C(14) C 0.42950(16) 0.1660(2) 0.6063(2) 0.0320(7) Uani 1.00 1 d .
C(15) C 0.39916(15) 0.19761(19) 0.4947(2) 0.0249(6) Uani 1.00 1 d .
C(16) C 0.4892(2) 0.250000(10) 0.7929(3) 0.0607(16) Uani 1.00 2 d S
C(17) C 0.4434(2) 0.0624(2) 0.6422(2) 0.0541(10) Uani 1.00 1 d .
C(18) C 0.38072(18) 0.1350(2) 0.3896(2) 0.0349(7) Uani 1.00 1 d .
B(1) B 0.2762(2) 0.2500 0.7916(3) 0.0212(9) Uani 1.00 2 d S
H(1) H 0.2945(17) 0.171(2) 0.722(2) 0.033(7) Uiso 1.00 1 c .
H(2) H 0.2151 0.2500 1.2680 0.038 Uiso 1.00 2 c R
H(3) H 0.3297 0.2500 1.1427 0.030 Uiso 1.00 2 c R
H(4) H 0.2591 0.0733 0.5593 0.030 Uiso 1.00 1 c R
H(5) H 0.0851 0.2500 1.1872 0.042 Uiso 1.00 2 c R
H(6) H 0.0655 0.2500 0.9784 0.041 Uiso 1.00 2 c R
H(7) H 0.2131 0.0391 0.3598 0.043 Uiso 1.00 1 c R
H(8) H 0.0546 0.1081 0.3434 0.040 Uiso 1.00 1 c R
H(9) H 0.1646 0.0727 0.7108 0.042 Uiso 1.00 1 c R
H(10) H 0.4986 0.0436 0.6257 0.065 Uiso 1.00 1 c R
H(11) H 0.3736 0.0678 0.4148 0.042 Uiso 1.00 1 c R
H(12) H 0.5472 0.2500 0.7828 0.073 Uiso 1.00 2 c R
H(13) H 0.2322 -0.0522 0.4410 0.043 Uiso 1.00 1 c R
H(14) H 0.1419 -0.0189 0.4208 0.042 Uiso 1.00 1 c R
H(15) H 0.1019 0.0210 0.6259 0.042 Uiso 1.00 1 c R
H(16) H 0.1813 -0.0347 0.6646 0.042 Uiso 1.00 1 c R
H(17) H 0.0337 0.0804 0.4757 0.041 Uiso 1.00 1 c R
H(18) H -0.0106 0.1693 0.4139 0.041 Uiso 1.00 1 c R
H(20) H 0.4732 0.1921 0.8364 0.073 Uiso 1.00 1 c R
H(21) H 0.4329 0.0556 0.7261 0.065 Uiso 1.00 1 c R
H(22) H 0.4070 0.0207 0.5982 0.065 Uiso 1.00 1 c R
H(23) H 0.3316 0.1581 0.3526 0.042 Uiso 1.00 1 c R
H(24) H 0.4247 0.1386 0.3333 0.042 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C(1) Fe(1) C(13) 165.09(13) yes . .
C(1) Fe(1) C(14) 130.96(10) yes . .
C(1) Fe(1) C(14) 130.96(10) yes . 3_555
C(1) Fe(1) C(15) 98.60(11) yes . .
C(1) Fe(1) C(15) 98.60(11) yes . 3_555
C(1) Fe(1) B(1) 94.19(14) yes . .
C(13) Fe(1) C(14) 40.02(9) yes . .
C(13) Fe(1) C(14) 40.02(9) yes . 3_555
C(13) Fe(1) C(15) 67.48(11) yes . .
C(13) Fe(1) C(15) 67.48(11) yes . 3_555
C(13) Fe(1) B(1) 100.72(15) yes . .
C(14) Fe(1) C(14) 67.13(11) yes . 3_555
C(14) Fe(1) C(15) 40.09(10) yes . .
C(14) Fe(1) C(15) 67.38(10) yes . 3_555
C(14) Fe(1) B(1) 117.72(11) yes . .
C(14) Fe(1) C(15) 67.38(10) yes 3_555 .
C(14) Fe(1) C(15) 40.09(10) yes 3_555 3_555
C(14) Fe(1) B(1) 117.72(11) yes 3_555 .
C(15) Fe(1) C(15) 40.24(10) yes . 3_555
C(15) Fe(1) B(1) 156.01(9) yes . .
C(15) Fe(1) B(1) 156.01(9) yes 3_555 .
C(7) O(1) B(1) 106.6(2) yes . .
C(8) O(2) B(1) 106.5(2) yes . .
C(1) N(1) C(2) 111.6(2) yes . .
C(1) N(1) C(3) 121.88(19) yes . .
C(2) N(1) C(3) 126.44(19) yes . .
Fe(1) C(1) N(1) 128.09(13) yes . .
Fe(1) C(1) N(1) 128.09(13) yes . 3_555
N(1) C(1) N(1) 103.7(2) yes . 3_555
N(1) C(2) C(2) 106.6(2) yes . 3_555
N(1) C(2) C(6) 125.5(2) yes . .
C(2) C(2) C(6) 128.0(2) yes 3_555 .
N(1) C(3) C(4) 113.2(2) yes . .
N(1) C(3) C(5) 111.2(2) yes . .
C(4) C(3) C(5) 112.3(2) yes . .
O(1) C(7) C(8) 110.1(2) yes . .
O(1) C(7) C(12) 128.5(3) yes . .
C(8) C(7) C(12) 121.4(3) yes . .
O(2) C(8) C(7) 110.1(2) yes . .
O(2) C(8) C(9) 127.9(3) yes . .
C(7) C(8) C(9) 122.0(3) yes . .
C(8) C(9) C(10) 116.7(3) yes . .
C(9) C(10) C(11) 121.4(3) yes . .
C(10) C(11) C(12) 120.5(3) yes . .
C(7) C(12) C(11) 118.1(3) yes . .
Fe(1) C(13) C(14) 69.87(18) yes . .
Fe(1) C(13) C(14) 69.87(18) yes . 3_555
Fe(1) C(13) C(16) 131.0(2) yes . .
C(14) C(13) C(14) 107.7(2) yes . 3_555
C(14) C(13) C(16) 125.99(16) yes . .
C(14) C(13) C(16) 125.99(16) yes 3_555 .
Fe(1) C(14) C(13) 70.11(18) yes . .
Fe(1) C(14) C(15) 70.19(15) yes . .
Fe(1) C(14) C(17) 128.0(2) yes . .
C(13) C(14) C(15) 108.5(2) yes . .
C(13) C(14) C(17) 125.7(2) yes . .
C(15) C(14) C(17) 125.7(2) yes . .
Fe(1) C(15) C(14) 69.72(14) yes . .
Fe(1) C(15) C(15) 69.88(13) yes . 3_555
Fe(1) C(15) C(18) 131.77(18) yes . .
C(14) C(15) C(15) 107.6(2) yes . 3_555
C(14) C(15) C(18) 127.0(2) yes . .
C(15) C(15) C(18) 124.9(2) yes 3_555 .
Fe(1) B(1) O(1) 125.1(2) yes . .
Fe(1) B(1) O(2) 128.2(2) yes . .
O(1) B(1) O(2) 106.7(2) yes . .
C(1) Fe(1) H(1) 91.1(10) no . .
C(1) Fe(1) H(1) 91.1(10) no . 3_555
C(13) Fe(1) H(1) 99.8(10) no . .
C(13) Fe(1) H(1) 99.8(10) no . 3_555
C(14) Fe(1) H(1) 89.1(10) no . .
C(14) Fe(1) H(1) 137.8(10) no . 3_555
C(14) Fe(1) H(1) 137.8(10) no 3_555 .
C(14) Fe(1) H(1) 89.1(10) no 3_555 3_555
C(15) Fe(1) H(1) 115.9(10) no . .
C(15) Fe(1) H(1) 155.3(10) no . 3_555
C(15) Fe(1) H(1) 155.3(10) no 3_555 .
C(15) Fe(1) H(1) 115.9(10) no 3_555 3_555
B(1) Fe(1) H(1) 43.3(10) no . .
B(1) Fe(1) H(1) 43.3(10) no . 3_555
H(1) Fe(1) H(1) 86.4(14) no . 3_555
N(1) C(3) H(4) 106.5 no . .
C(4) C(3) H(4) 106.5 no . .
C(5) C(3) H(4) 106.5 no . .
C(3) C(4) H(7) 109.8 no . .
C(3) C(4) H(13) 109.2 no . .
C(3) C(4) H(14) 109.4 no . .
H(7) C(4) H(13) 109.5 no . .
H(7) C(4) H(14) 109.5 no . .
H(13) C(4) H(14) 109.5 no . .
C(3) C(5) H(9) 109.2 no . .
C(3) C(5) H(15) 109.5 no . .
C(3) C(5) H(16) 109.6 no . .
H(9) C(5) H(15) 109.5 no . .
H(9) C(5) H(16) 109.5 no . .
H(15) C(5) H(16) 109.5 no . .
C(2) C(6) H(8) 109.5 no . .
C(2) C(6) H(17) 109.2 no . .
C(2) C(6) H(18) 109.7 no . .
H(8) C(6) H(17) 109.5 no . .
H(8) C(6) H(18) 109.5 no . .
H(17) C(6) H(18) 109.5 no . .
C(8) C(9) H(6) 121.7 no . .
C(10) C(9) H(6) 121.7 no . .
C(9) C(10) H(5) 119.3 no . .
C(11) C(10) H(5) 119.4 no . .
C(10) C(11) H(2) 119.7 no . .
C(12) C(11) H(2) 119.9 no . .
C(7) C(12) H(3) 121.0 no . .
C(11) C(12) H(3) 120.9 no . .
C(13) C(16) H(12) 110.2 no . .
C(13) C(16) H(20) 109.1 no . .
C(13) C(16) H(20) 109.1 no . 3_555
H(12) C(16) H(20) 109.5 no . .
H(12) C(16) H(20) 109.5 no . 3_555
H(20) C(16) H(20) 109.5 no . 3_555
C(14) C(17) H(10) 110.3 no . .
C(14) C(17) H(21) 109.3 no . .
C(14) C(17) H(22) 108.8 no . .
H(10) C(17) H(21) 109.5 no . .
H(10) C(17) H(22) 109.5 no . .
H(21) C(17) H(22) 109.5 no . .
C(15) C(18) H(11) 109.5 no . .
C(15) C(18) H(23) 109.1 no . .
C(15) C(18) H(24) 109.8 no . .
H(11) C(18) H(23) 109.5 no . .
H(11) C(18) H(24) 109.5 no . .
H(23) C(18) H(24) 109.5 no . .
Fe(1) B(1) H(1) 52.0(12) no . .
Fe(1) B(1) H(1) 52.0(11) no . 3_555
O(1) B(1) H(1) 112.7(12) no . .
O(1) B(1) H(1) 112.7(12) no . 3_555
O(2) B(1) H(1) 110.5(12) no . .
O(2) B(1) H(1) 110.5(12) no . 3_555
H(1) B(1) H(1) 103.8(17) no . 3_555
Fe(1) H(1) B(1) 84.7(15) no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Fe(1) C(1) 1.973(3) yes .
Fe(1) C(13) 2.082(3) yes .
Fe(1) C(14) 2.079(2) yes .
Fe(1) C(14) 2.079(2) yes 3_555
Fe(1) C(15) 2.085(2) yes .
Fe(1) C(15) 2.085(2) yes 3_555
Fe(1) B(1) 2.002(3) yes .
O(1) C(7) 1.370(4) yes .
O(1) B(1) 1.452(4) yes .
O(2) C(8) 1.373(4) yes .
O(2) B(1) 1.451(4) yes .
N(1) C(1) 1.366(2) yes .
N(1) C(2) 1.397(2) yes .
N(1) C(3) 1.476(3) yes .
C(2) C(2) 1.353(3) yes 3_555
C(2) C(6) 1.485(3) yes .
C(3) C(4) 1.529(3) yes .
C(3) C(5) 1.520(3) yes .
C(7) C(8) 1.387(4) yes .
C(7) C(12) 1.363(4) yes .
C(8) C(9) 1.376(5) yes .
C(9) C(10) 1.402(5) yes .
C(10) C(11) 1.389(5) yes .
C(11) C(12) 1.393(5) yes .
C(13) C(14) 1.424(3) yes .
C(13) C(14) 1.424(3) yes 3_555
C(13) C(16) 1.496(5) yes .
C(14) C(15) 1.427(3) yes .
C(14) C(17) 1.493(4) yes .
C(15) C(15) 1.434(3) yes 3_555
C(15) C(18) 1.498(3) yes .
Fe(1) H(1) 1.58(2) no .
Fe(1) H(1) 1.58(2) no 3_555
C(3) H(4) 0.970 no .
C(4) H(7) 0.970 no .
C(4) H(13) 0.970 no .
C(4) H(14) 0.970 no .
C(5) H(9) 0.970 no .
C(5) H(15) 0.970 no .
C(5) H(16) 0.970 no .
C(6) H(8) 0.970 no .
C(6) H(17) 0.970 no .
C(6) H(18) 0.970 no .
C(9) H(6) 0.970 no .
C(10) H(5) 0.970 no .
C(11) H(2) 0.970 no .
C(12) H(3) 0.970 no .
C(16) H(12) 0.970 no .
C(16) H(20) 0.970 no .
C(16) H(20) 0.970 no 3_555
C(17) H(10) 0.970 no .
C(17) H(21) 0.970 no .
C(17) H(22) 0.970 no .
C(18) H(11) 0.970 no .
C(18) H(23) 0.970 no .
C(18) H(24) 0.970 no .
B(1) H(1) 1.38(2) no .
B(1) H(1) 1.38(2) no 3_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Fe(1) O(1) 3.075(2) .
Fe(1) O(2) 3.116(2) .
Fe(1) N(1) 3.0136(19) .
Fe(1) N(1) 3.0136(19) 3_555
Fe(1) C(3) 3.376(2) .
Fe(1) C(3) 3.376(2) 3_555
Fe(1) C(16) 3.265(4) .
Fe(1) C(17) 3.221(3) .
Fe(1) C(17) 3.221(3) 3_555
Fe(1) C(18) 3.280(2) .
Fe(1) C(18) 3.280(2) 3_555
O(1) Fe(1) 3.075(2) .
O(1) O(2) 2.329(3) .
O(1) C(4) 3.497(2) 2_555
O(1) C(4) 3.497(2) 4_555
O(1) C(8) 2.260(4) .
O(1) C(9) 3.565(4) .
O(1) C(12) 2.462(4) .
O(1) C(13) 3.335(4) .
O(1) C(16) 3.066(4) .
O(2) Fe(1) 3.116(2) .
O(2) O(1) 2.329(3) .
O(2) C(1) 3.154(3) .
O(2) C(7) 2.261(4) .
O(2) C(9) 2.470(4) .
O(2) C(12) 3.551(4) .
O(2) C(16) 3.597(4) 6_456
N(1) Fe(1) 3.0136(19) .
N(1) N(1) 2.149(2) 3_555
N(1) C(2) 2.204(3) 3_555
N(1) C(3) 3.572(3) 3_555
N(1) C(4) 2.509(3) .
N(1) C(5) 2.473(3) .
N(1) C(6) 2.563(3) .
C(1) O(2) 3.154(3) .
C(1) C(2) 2.285(3) .
C(1) C(2) 2.285(3) 3_555
C(1) C(3) 2.485(2) .
C(1) C(3) 2.485(2) 3_555
C(1) C(5) 3.397(3) .
C(1) C(5) 3.397(3) 3_555
C(1) C(15) 3.077(4) .
C(1) C(15) 3.077(4) 3_555
C(1) C(18) 3.543(4) .
C(1) C(18) 3.543(4) 3_555
C(1) B(1) 2.911(5) .
C(2) N(1) 2.204(3) 3_555
C(2) C(1) 2.285(3) .
C(2) C(3) 2.565(3) .
C(2) C(4) 3.129(3) .
C(2) C(5) 3.254(3) .
C(2) C(6) 2.551(3) 3_555
C(2) C(16) 3.425(4) 6_456
C(3) Fe(1) 3.376(2) .
C(3) N(1) 3.572(3) 3_555
C(3) C(1) 2.485(2) .
C(3) C(2) 2.565(3) .
C(3) C(6) 3.137(3) .
C(3) C(18) 3.515(3) .
C(4) O(1) 3.497(2) 2_544
C(4) N(1) 2.509(3) .
C(4) C(2) 3.129(3) .
C(4) C(5) 2.533(4) .
C(4) C(6) 3.162(4) .
C(4) C(7) 3.598(2) 2_544
C(4) C(18) 3.572(4) .
C(5) N(1) 2.473(3) .
C(5) C(1) 3.397(3) .
C(5) C(2) 3.254(3) .
C(5) C(4) 2.533(4) .
C(5) C(6) 3.523(4) .
C(6) N(1) 2.563(3) .
C(6) C(2) 2.551(3) 3_555
C(6) C(3) 3.137(3) .
C(6) C(4) 3.162(4) .
C(6) C(5) 3.523(4) .
C(6) C(6) 3.179(4) 3_555
C(7) O(2) 2.261(4) .
C(7) C(4) 3.598(2) 2_555
C(7) C(4) 3.598(2) 4_555
C(7) C(9) 2.416(5) .
C(7) C(10) 2.741(5) .
C(7) C(11) 2.365(5) .
C(7) B(1) 2.263(5) .
C(8) O(1) 2.260(4) .
C(8) C(10) 2.364(5) .
C(8) C(11) 2.742(5) .
C(8) C(12) 2.398(4) .
C(8) B(1) 2.263(5) .
C(9) O(1) 3.565(4) .
C(9) O(2) 2.470(4) .
C(9) C(7) 2.416(5) .
C(9) C(11) 2.433(5) .
C(9) C(12) 2.825(5) .
C(9) C(13) 3.545(5) 6_456
C(10) C(7) 2.741(5) .
C(10) C(8) 2.364(5) .
C(10) C(12) 2.415(5) .
C(11) C(7) 2.365(5) .
C(11) C(8) 2.742(5) .
C(11) C(9) 2.433(5) .
C(12) O(1) 2.462(4) .
C(12) O(2) 3.551(4) .
C(12) C(8) 2.398(4) .
C(12) C(9) 2.825(5) .
C(12) C(10) 2.415(5) .
C(13) O(1) 3.335(4) .
C(13) C(9) 3.545(5) 6_556
C(13) C(15) 2.315(4) .
C(13) C(15) 2.315(4) 3_555
C(13) C(17) 2.596(3) .
C(13) C(17) 2.596(3) 3_555
C(13) B(1) 3.145(5) .
C(14) C(14) 2.299(4) 3_555
C(14) C(15) 2.310(3) 3_555
C(14) C(16) 2.602(4) .
C(14) C(18) 2.619(3) .
C(14) B(1) 3.493(4) .
C(15) C(1) 3.077(4) .
C(15) C(13) 2.315(4) .
C(15) C(14) 2.310(3) 3_555
C(15) C(17) 2.599(4) .
C(15) C(18) 2.600(3) 3_555
C(16) Fe(1) 3.265(4) .
C(16) O(1) 3.066(4) .
C(16) O(2) 3.597(4) 6_556
C(16) C(2) 3.425(4) 6_556
C(16) C(2) 3.425(4) 8_556
C(16) C(14) 2.602(4) .
C(16) C(14) 2.602(4) 3_555
C(16) C(17) 3.175(4) .
C(16) C(17) 3.175(4) 3_555
C(16) B(1) 3.537(5) .
C(17) Fe(1) 3.221(3) .
C(17) C(13) 2.596(3) .
C(17) C(15) 2.599(4) .
C(17) C(16) 3.175(4) .
C(17) C(18) 3.202(4) .
C(18) Fe(1) 3.280(2) .
C(18) C(1) 3.543(4) .
C(18) C(3) 3.515(3) .
C(18) C(4) 3.572(4) .
C(18) C(14) 2.619(3) .
C(18) C(15) 2.600(3) 3_555
C(18) C(17) 3.202(4) .
C(18) C(18) 3.149(4) 3_555
B(1) C(1) 2.911(5) .
B(1) C(7) 2.263(5) .
B(1) C(8) 2.263(5) .
B(1) C(13) 3.145(5) .
B(1) C(14) 3.493(4) .
B(1) C(14) 3.493(4) 3_555
B(1) C(16) 3.537(5) .
Fe(1) H(4) 2.786 .
Fe(1) H(4) 2.786 3_555
Fe(1) H(11) 3.580 .
Fe(1) H(11) 3.580 3_555
Fe(1) H(20) 3.459 .
Fe(1) H(20) 3.459 3_555
Fe(1) H(21) 3.372 .
Fe(1) H(21) 3.372 3_555
Fe(1) H(22) 3.431 .
Fe(1) H(22) 3.431 3_555
Fe(1) H(23) 3.394 .
Fe(1) H(23) 3.394 3_555
O(1) H(1) 2.36(2) .
O(1) H(1) 2.36(2) 3_555
O(1) H(3) 2.726 .
O(1) H(13) 2.879 2_555
O(1) H(13) 2.879 4_555
O(1) H(14) 3.232 2_555
O(1) H(14) 3.232 4_555
O(1) H(20) 2.762 .
O(1) H(20) 2.762 3_555
O(2) H(1) 2.32(2) .
O(2) H(1) 2.32(2) 3_555
O(2) H(6) 2.741 .
O(2) H(9) 2.769 .
O(2) H(9) 2.769 3_555
O(2) H(12) 2.668 6_456
O(2) H(13) 3.283 2_555
O(2) H(13) 3.283 4_555
N(1) H(1) 3.06(2) .
N(1) H(2) 3.050 1_554
N(1) H(4) 1.984 .
N(1) H(7) 2.585 .
N(1) H(8) 2.932 .
N(1) H(9) 2.617 .
N(1) H(12) 3.331 6_456
N(1) H(13) 3.301 .
N(1) H(14) 2.871 .
N(1) H(15) 2.722 .
N(1) H(16) 3.300 .
N(1) H(17) 2.720 .
N(1) H(18) 3.313 .
N(1) H(23) 3.155 .
C(1) H(1) 2.55(2) .
C(1) H(1) 2.55(2) 3_555
C(1) H(2) 3.160 1_554
C(1) H(4) 2.498 .
C(1) H(4) 2.498 3_555
C(1) H(7) 3.584 .
C(1) H(7) 3.584 3_555
C(1) H(9) 3.203 .
C(1) H(9) 3.203 3_555
C(1) H(12) 3.491 6_456
C(1) H(23) 3.114 .
C(1) H(23) 3.114 3_555
C(2) H(2) 2.955 1_554
C(2) H(4) 3.294 .
C(2) H(5) 3.212 1_554
C(2) H(7) 3.087 .
C(2) H(8) 2.027 .
C(2) H(8) 3.060 3_555
C(2) H(9) 3.456 .
C(2) H(12) 3.103 6_456
C(2) H(14) 3.107 .
C(2) H(15) 3.074 .
C(2) H(17) 2.023 .
C(2) H(17) 3.221 3_555
C(2) H(18) 2.029 .
C(2) H(18) 2.666 3_555
C(2) H(20) 3.469 6_456
C(2) H(20) 3.145 8_456
C(3) H(1) 2.92(2) .
C(3) H(7) 2.070 .
C(3) H(8) 3.340 .
C(3) H(9) 2.055 .
C(3) H(11) 3.163 .
C(3) H(13) 2.063 .
C(3) H(14) 2.065 .
C(3) H(15) 2.059 .
C(3) H(16) 2.060 .
C(3) H(17) 2.895 .
C(3) H(22) 3.527 .
C(3) H(23) 3.231 .
C(4) H(1) 3.36(2) 4_554
C(4) H(4) 2.031 .
C(4) H(8) 2.931 .
C(4) H(9) 3.360 .
C(4) H(9) 3.540 4_554
C(4) H(11) 3.067 .
C(4) H(15) 2.732 .
C(4) H(16) 2.721 .
C(4) H(17) 2.954 .
C(4) H(21) 3.260 4_554
C(4) H(23) 3.200 .
C(5) H(1) 3.11(2) .
C(5) H(4) 2.022 .
C(5) H(7) 3.350 .
C(5) H(7) 3.367 4_555
C(5) H(11) 3.376 4_555
C(5) H(13) 2.831 .
C(5) H(14) 2.628 .
C(5) H(17) 2.908 .
C(5) H(23) 3.480 4_555
C(5) H(24) 3.423 4_555
C(6) H(5) 3.171 1_554
C(6) H(7) 3.229 .
C(6) H(14) 2.692 .
C(6) H(15) 2.979 .
C(6) H(15) 3.210 5_556
C(6) H(17) 3.389 5_556
C(6) H(18) 2.823 3_555
C(6) H(20) 3.075 8_456
C(6) H(21) 3.430 4_554
C(6) H(24) 3.450 8_455
C(7) H(1) 3.27(2) .
C(7) H(1) 3.27(2) 3_555
C(7) H(2) 3.244 .
C(7) H(3) 2.040 .
C(7) H(6) 3.297 .
C(7) H(13) 2.767 2_555
C(7) H(13) 2.767 4_555
C(8) H(1) 3.26(2) .
C(8) H(1) 3.26(2) 3_555
C(8) H(3) 3.277 .
C(8) H(5) 3.244 .
C(8) H(6) 2.058 .
C(8) H(9) 3.596 .
C(8) H(9) 3.596 3_555
C(8) H(12) 3.450 6_456
C(8) H(13) 3.022 2_555
C(8) H(13) 3.022 4_555
C(9) H(2) 3.304 .
C(9) H(5) 2.058 .
C(9) H(12) 3.549 6_456
C(10) H(2) 2.051 .
C(10) H(3) 3.295 .
C(10) H(6) 2.082 .
C(10) H(8) 3.312 1_556
C(10) H(8) 3.312 3_556
C(11) H(3) 2.066 .
C(11) H(5) 2.047 .
C(11) H(6) 3.314 .
C(11) H(7) 3.514 1_556
C(11) H(7) 3.514 3_556
C(11) H(16) 3.477 2_555
C(11) H(16) 3.477 4_555
C(11) H(23) 3.076 1_556
C(11) H(23) 3.076 3_556
C(12) H(2) 2.056 .
C(12) H(5) 3.286 .
C(12) H(13) 3.317 2_555
C(12) H(13) 3.317 4_555
C(12) H(16) 3.096 2_555
C(12) H(16) 3.096 4_555
C(12) H(23) 3.163 1_556
C(12) H(23) 3.163 3_556
C(13) H(1) 2.82(2) .
C(13) H(1) 2.82(2) 3_555
C(13) H(6) 2.611 6_556
C(13) H(10) 3.000 .
C(13) H(10) 3.000 3_555
C(13) H(12) 2.045 .
C(13) H(20) 2.032 .
C(13) H(20) 2.032 3_555
C(13) H(21) 2.735 .
C(13) H(21) 2.735 3_555
C(13) H(22) 3.329 .
C(13) H(22) 3.329 3_555
C(14) H(1) 2.59(2) .
C(14) H(1) 3.42(2) 3_555
C(14) H(4) 3.146 .
C(14) H(6) 2.709 6_556
C(14) H(10) 2.043 .
C(14) H(11) 2.715 .
C(14) H(12) 3.022 .
C(14) H(20) 2.728 .
C(14) H(20) 3.329 3_555
C(14) H(21) 2.032 .
C(14) H(22) 2.026 .
C(14) H(23) 3.302 .
C(14) H(24) 3.115 .
C(15) H(1) 3.12(2) .
C(15) H(1) 3.59(2) 3_555
C(15) H(4) 2.973 .
C(15) H(6) 2.869 6_556
C(15) H(10) 3.061 .
C(15) H(11) 2.038 .
C(15) H(11) 3.363 3_555
C(15) H(21) 3.311 .
C(15) H(22) 2.693 .
C(15) H(23) 2.034 .
C(15) H(23) 2.783 3_555
C(15) H(24) 2.043 .
C(15) H(24) 2.924 3_555
C(16) H(1) 3.50(2) .
C(16) H(1) 3.50(2) 3_555
C(16) H(6) 3.323 6_556
C(16) H(10) 3.405 .
C(16) H(10) 3.405 3_555
C(16) H(17) 3.577 6_556
C(16) H(17) 3.577 8_556
C(16) H(18) 3.499 6_556
C(16) H(18) 3.499 8_556
C(16) H(21) 2.921 .
C(16) H(21) 2.921 3_555
C(17) H(1) 3.02(2) .
C(17) H(4) 3.204 .
C(17) H(6) 3.545 6_556
C(17) H(8) 3.262 4_555
C(17) H(10) 3.498 5_656
C(17) H(11) 2.825 .
C(17) H(11) 3.582 5_656
C(17) H(12) 3.478 .
C(17) H(14) 3.509 4_555
C(17) H(20) 2.869 .
C(17) H(24) 3.528 5_656
C(18) H(2) 3.455 1_554
C(18) H(3) 3.318 1_554
C(18) H(4) 2.912 .
C(18) H(7) 3.095 .
C(18) H(9) 3.571 4_554
C(18) H(10) 3.542 .
C(18) H(10) 3.166 5_656
C(18) H(16) 3.071 4_554
C(18) H(22) 2.867 .
C(18) H(23) 2.977 3_555
C(18) H(24) 3.248 3_555
B(1) H(4) 3.584 .
B(1) H(4) 3.584 3_555
B(1) H(9) 3.188 .
B(1) H(9) 3.188 3_555
B(1) H(13) 3.196 2_555
B(1) H(13) 3.196 4_555
B(1) H(20) 3.403 .
B(1) H(20) 3.403 3_555
H(1) O(1) 2.36(2) .
H(1) O(2) 2.32(2) .
H(1) N(1) 3.06(2) .
H(1) C(1) 2.55(2) .
H(1) C(3) 2.92(2) .
H(1) C(4) 3.36(2) 4_555
H(1) C(5) 3.11(2) .
H(1) C(7) 3.27(2) .
H(1) C(8) 3.26(2) .
H(1) C(13) 2.82(2) .
H(1) C(14) 2.59(2) .
H(1) C(14) 3.42(2) 3_555
H(1) C(15) 3.12(2) .
H(1) C(15) 3.59(2) 3_555
H(1) C(16) 3.50(2) .
H(1) C(17) 3.02(2) .
H(1) H(1) 2.17(4) 3_555
H(1) H(4) 2.345 .
H(1) H(7) 3.275 4_555
H(1) H(9) 2.543 .
H(1) H(13) 3.002 4_555
H(1) H(14) 3.246 4_555
H(1) H(16) 3.443 .
H(1) H(20) 3.252 .
H(1) H(21) 2.788 .
H(1) H(22) 3.108 .
H(2) N(1) 3.050 1_556
H(2) N(1) 3.050 3_556
H(2) C(1) 3.160 1_556
H(2) C(2) 2.955 1_556
H(2) C(2) 2.955 3_556
H(2) C(7) 3.244 .
H(2) C(9) 3.304 .
H(2) C(10) 2.051 .
H(2) C(12) 2.056 .
H(2) C(18) 3.455 1_556
H(2) C(18) 3.455 3_556
H(2) H(3) 2.374 .
H(2) H(5) 2.345 .
H(2) H(7) 3.068 1_556
H(2) H(7) 3.068 3_556
H(2) H(8) 3.405 1_556
H(2) H(8) 3.405 3_556
H(2) H(23) 2.499 1_556
H(2) H(23) 2.499 3_556
H(3) O(1) 2.726 .
H(3) C(7) 2.040 .
H(3) C(8) 3.277 .
H(3) C(10) 3.295 .
H(3) C(11) 2.066 .
H(3) C(18) 3.318 1_556
H(3) C(18) 3.318 3_556
H(3) H(2) 2.374 .
H(3) H(16) 2.964 2_555
H(3) H(16) 2.964 4_555
H(3) H(18) 2.943 6_556
H(3) H(18) 2.943 8_556
H(3) H(23) 2.690 1_556
H(3) H(23) 2.690 3_556
H(3) H(24) 3.078 1_556
H(3) H(24) 3.078 3_556
H(4) Fe(1) 2.786 .
H(4) N(1) 1.984 .
H(4) C(1) 2.498 .
H(4) C(2) 3.294 .
H(4) C(4) 2.031 .
H(4) C(5) 2.022 .
H(4) C(14) 3.146 .
H(4) C(15) 2.973 .
H(4) C(17) 3.204 .
H(4) C(18) 2.912 .
H(4) B(1) 3.584 .
H(4) H(1) 2.345 .
H(4) H(7) 2.430 .
H(4) H(9) 2.324 .
H(4) H(11) 2.509 .
H(4) H(13) 2.224 .
H(4) H(14) 2.800 .
H(4) H(15) 2.810 .
H(4) H(16) 2.297 .
H(4) H(21) 3.457 .
H(4) H(22) 2.596 .
H(4) H(23) 2.876 .
H(5) C(2) 3.212 1_556
H(5) C(2) 3.212 3_556
H(5) C(6) 3.171 1_556
H(5) C(6) 3.171 3_556
H(5) C(8) 3.244 .
H(5) C(9) 2.058 .
H(5) C(11) 2.047 .
H(5) C(12) 3.286 .
H(5) H(2) 2.345 .
H(5) H(6) 2.386 .
H(5) H(8) 2.675 1_556
H(5) H(8) 2.675 3_556
H(5) H(18) 3.214 1_556
H(5) H(18) 3.214 3_556
H(5) H(24) 3.078 6_456
H(5) H(24) 3.078 8_456
H(6) O(2) 2.741 .
H(6) C(7) 3.297 .
H(6) C(8) 2.058 .
H(6) C(10) 2.082 .
H(6) C(11) 3.314 .
H(6) C(13) 2.611 6_456
H(6) C(14) 2.709 6_456
H(6) C(14) 2.709 8_456
H(6) C(15) 2.869 6_456
H(6) C(15) 2.869 8_456
H(6) C(16) 3.323 6_456
H(6) C(17) 3.545 6_456
H(6) C(17) 3.545 8_456
H(6) H(5) 2.386 .
H(6) H(10) 3.257 6_456
H(6) H(10) 3.257 8_456
H(6) H(12) 2.973 6_456
H(6) H(24) 3.512 6_456
H(6) H(24) 3.512 8_456
H(7) N(1) 2.585 .
H(7) C(1) 3.584 .
H(7) C(2) 3.087 .
H(7) C(3) 2.070 .
H(7) C(5) 3.350 .
H(7) C(5) 3.367 4_554
H(7) C(6) 3.229 .
H(7) C(11) 3.514 1_554
H(7) C(18) 3.095 .
H(7) H(1) 3.275 4_554
H(7) H(2) 3.068 1_554
H(7) H(4) 2.430 .
H(7) H(8) 2.802 .
H(7) H(9) 3.052 4_554
H(7) H(11) 2.764 .
H(7) H(13) 1.584 .
H(7) H(14) 1.584 .
H(7) H(15) 3.542 .
H(7) H(16) 2.821 4_554
H(7) H(17) 3.305 .
H(7) H(21) 3.139 4_554
H(7) H(23) 2.555 .
H(8) N(1) 2.932 .
H(8) C(2) 2.027 .
H(8) C(2) 3.060 3_555
H(8) C(3) 3.340 .
H(8) C(4) 2.931 .
H(8) C(10) 3.312 1_554
H(8) C(17) 3.262 4_554
H(8) H(2) 3.405 1_554
H(8) H(5) 2.675 1_554
H(8) H(7) 2.802 .
H(8) H(10) 3.343 4_554
H(8) H(14) 2.427 .
H(8) H(15) 3.502 .
H(8) H(15) 3.162 5_556
H(8) H(17) 1.584 .
H(8) H(18) 1.584 .
H(8) H(18) 3.331 3_555
H(8) H(21) 2.613 4_554
H(8) H(22) 3.351 4_554
H(8) H(24) 2.972 8_455
H(9) O(2) 2.769 .
H(9) N(1) 2.617 .
H(9) C(1) 3.203 .
H(9) C(2) 3.456 .
H(9) C(3) 2.055 .
H(9) C(4) 3.360 .
H(9) C(4) 3.540 4_555
H(9) C(8) 3.596 .
H(9) C(18) 3.571 4_555
H(9) B(1) 3.188 .
H(9) H(1) 2.543 .
H(9) H(4) 2.324 .
H(9) H(7) 3.052 4_555
H(9) H(10) 3.345 8_456
H(9) H(11) 3.073 4_555
H(9) H(12) 3.114 6_456
H(9) H(13) 3.132 4_555
H(9) H(14) 3.534 .
H(9) H(15) 1.584 .
H(9) H(16) 1.584 .
H(9) H(17) 3.438 .
H(9) H(23) 3.545 4_555
H(9) H(24) 3.534 4_555
H(10) C(13) 3.000 .
H(10) C(14) 2.043 .
H(10) C(15) 3.061 .
H(10) C(16) 3.405 .
H(10) C(17) 3.498 5_656
H(10) C(18) 3.542 .
H(10) C(18) 3.166 5_656
H(10) H(6) 3.257 6_556
H(10) H(8) 3.343 4_555
H(10) H(9) 3.345 8_556
H(10) H(10) 3.087 5_656
H(10) H(11) 3.181 .
H(10) H(11) 2.654 5_656
H(10) H(12) 3.435 .
H(10) H(15) 3.309 8_556
H(10) H(20) 3.164 .
H(10) H(21) 1.584 .
H(10) H(22) 1.584 .
H(10) H(22) 3.108 5_656
H(10) H(24) 2.838 5_656
H(11) Fe(1) 3.580 .
H(11) C(3) 3.163 .
H(11) C(4) 3.067 .
H(11) C(5) 3.376 4_554
H(11) C(14) 2.715 .
H(11) C(15) 2.038 .
H(11) C(15) 3.363 3_555
H(11) C(17) 2.825 .
H(11) C(17) 3.582 5_656
H(11) H(4) 2.509 .
H(11) H(7) 2.764 .
H(11) H(9) 3.073 4_554
H(11) H(10) 3.181 .
H(11) H(10) 2.654 5_656
H(11) H(13) 2.880 .
H(11) H(15) 3.514 4_554
H(11) H(16) 3.010 4_554
H(11) H(22) 2.244 .
H(11) H(23) 1.584 .
H(11) H(24) 1.584 .
H(12) O(2) 2.668 6_556
H(12) N(1) 3.331 6_556
H(12) N(1) 3.331 8_556
H(12) C(1) 3.491 6_556
H(12) C(2) 3.103 6_556
H(12) C(2) 3.103 8_556
H(12) C(8) 3.450 6_556
H(12) C(9) 3.549 6_556
H(12) C(13) 2.045 .
H(12) C(14) 3.022 .
H(12) C(14) 3.022 3_555
H(12) C(17) 3.478 .
H(12) C(17) 3.478 3_555
H(12) H(6) 2.973 6_556
H(12) H(9) 3.114 6_556
H(12) H(9) 3.114 8_556
H(12) H(10) 3.435 .
H(12) H(10) 3.435 3_555
H(12) H(15) 3.425 6_556
H(12) H(15) 3.425 8_556
H(12) H(17) 3.594 6_556
H(12) H(17) 3.594 8_556
H(12) H(20) 1.584 .
H(12) H(20) 1.584 3_555
H(12) H(21) 3.332 .
H(12) H(21) 3.332 3_555
H(13) O(1) 2.879 2_544
H(13) O(2) 3.283 2_544
H(13) N(1) 3.301 .
H(13) C(3) 2.063 .
H(13) C(5) 2.831 .
H(13) C(7) 2.767 2_544
H(13) C(8) 3.022 2_544
H(13) C(12) 3.317 2_544
H(13) B(1) 3.196 2_544
H(13) H(1) 3.002 4_554
H(13) H(4) 2.224 .
H(13) H(7) 1.584 .
H(13) H(9) 3.132 4_554
H(13) H(11) 2.880 .
H(13) H(14) 1.584 .
H(13) H(15) 3.172 .
H(13) H(16) 2.680 .
H(13) H(22) 3.547 .
H(13) H(23) 3.466 .
H(14) O(1) 3.232 2_544
H(14) N(1) 2.871 .
H(14) C(2) 3.107 .
H(14) C(3) 2.065 .
H(14) C(5) 2.628 .
H(14) C(6) 2.692 .
H(14) C(17) 3.509 4_554
H(14) H(1) 3.246 4_554
H(14) H(4) 2.800 .
H(14) H(7) 1.584 .
H(14) H(8) 2.427 .
H(14) H(9) 3.534 .
H(14) H(13) 1.584 .
H(14) H(15) 2.475 .
H(14) H(16) 2.845 .
H(14) H(17) 2.338 .
H(14) H(17) 3.252 5_556
H(14) H(18) 3.534 5_556
H(14) H(20) 3.192 4_554
H(14) H(21) 2.580 4_554
H(15) N(1) 2.722 .
H(15) C(2) 3.074 .
H(15) C(3) 2.059 .
H(15) C(4) 2.732 .
H(15) C(6) 2.979 .
H(15) C(6) 3.210 5_556
H(15) H(4) 2.810 .
H(15) H(7) 3.542 .
H(15) H(8) 3.502 .
H(15) H(8) 3.162 5_556
H(15) H(9) 1.584 .
H(15) H(10) 3.309 8_456
H(15) H(11) 3.514 4_555
H(15) H(12) 3.425 6_456
H(15) H(13) 3.172 .
H(15) H(14) 2.475 .
H(15) H(16) 1.584 .
H(15) H(17) 2.199 .
H(15) H(17) 2.884 5_556
H(15) H(18) 3.047 5_556
H(15) H(20) 3.201 8_456
H(15) H(21) 3.303 8_456
H(15) H(24) 3.237 4_555
H(16) N(1) 3.300 .
H(16) C(3) 2.060 .
H(16) C(4) 2.721 .
H(16) C(11) 3.477 2_544
H(16) C(12) 3.096 2_544
H(16) C(18) 3.071 4_555
H(16) H(1) 3.443 .
H(16) H(3) 2.964 2_544
H(16) H(4) 2.297 .
H(16) H(7) 2.821 4_555
H(16) H(9) 1.584 .
H(16) H(11) 3.010 4_555
H(16) H(13) 2.680 .
H(16) H(14) 2.845 .
H(16) H(15) 1.584 .
H(16) H(18) 3.496 5_556
H(16) H(23) 2.726 4_555
H(16) H(24) 2.961 4_555
H(17) N(1) 2.720 .
H(17) C(2) 2.023 .
H(17) C(2) 3.221 3_555
H(17) C(3) 2.895 .
H(17) C(4) 2.954 .
H(17) C(5) 2.908 .
H(17) C(6) 3.389 5_556
H(17) C(16) 3.577 6_456
H(17) H(7) 3.305 .
H(17) H(8) 1.584 .
H(17) H(9) 3.438 .
H(17) H(12) 3.594 6_456
H(17) H(14) 2.338 .
H(17) H(14) 3.252 5_556
H(17) H(15) 2.199 .
H(17) H(15) 2.884 5_556
H(17) H(17) 2.530 5_556
H(17) H(18) 1.584 .
H(17) H(18) 3.574 3_555
H(17) H(20) 2.806 8_456
H(17) H(21) 3.430 4_554
H(18) N(1) 3.313 .
H(18) C(2) 2.029 .
H(18) C(2) 2.666 3_555
H(18) C(6) 2.823 3_555
H(18) C(16) 3.499 6_456
H(18) H(3) 2.943 6_456
H(18) H(5) 3.214 1_554
H(18) H(8) 1.584 .
H(18) H(8) 3.331 3_555
H(18) H(14) 3.534 5_556
H(18) H(15) 3.047 5_556
H(18) H(16) 3.496 5_556
H(18) H(17) 1.584 .
H(18) H(17) 3.574 3_555
H(18) H(18) 2.211 3_555
H(18) H(20) 3.416 6_456
H(18) H(20) 2.857 8_456
H(18) H(24) 3.028 8_455
H(20) Fe(1) 3.459 .
H(20) O(1) 2.762 .
H(20) C(2) 3.469 6_556
H(20) C(2) 3.145 8_556
H(20) C(6) 3.075 8_556
H(20) C(13) 2.032 .
H(20) C(14) 2.728 .
H(20) C(14) 3.329 3_555
H(20) C(17) 2.869 .
H(20) B(1) 3.403 .
H(20) H(1) 3.252 .
H(20) H(10) 3.164 .
H(20) H(12) 1.584 .
H(20) H(14) 3.192 4_555
H(20) H(15) 3.201 8_556
H(20) H(17) 2.806 8_556
H(20) H(18) 3.416 6_556
H(20) H(18) 2.857 8_556
H(20) H(20) 1.584 3_555
H(20) H(21) 2.346 .
H(21) Fe(1) 3.372 .
H(21) C(4) 3.260 4_555
H(21) C(6) 3.430 4_555
H(21) C(13) 2.735 .
H(21) C(14) 2.032 .
H(21) C(15) 3.311 .
H(21) C(16) 2.921 .
H(21) H(1) 2.788 .
H(21) H(4) 3.457 .
H(21) H(7) 3.139 4_555
H(21) H(8) 2.613 4_555
H(21) H(10) 1.584 .
H(21) H(12) 3.332 .
H(21) H(14) 2.580 4_555
H(21) H(15) 3.303 8_556
H(21) H(17) 3.430 4_555
H(21) H(20) 2.346 .
H(21) H(22) 1.584 .
H(22) Fe(1) 3.431 .
H(22) C(3) 3.527 .
H(22) C(13) 3.329 .
H(22) C(14) 2.026 .
H(22) C(15) 2.693 .
H(22) C(18) 2.867 .
H(22) H(1) 3.108 .
H(22) H(4) 2.596 .
H(22) H(8) 3.351 4_555
H(22) H(10) 1.584 .
H(22) H(10) 3.108 5_656
H(22) H(11) 2.244 .
H(22) H(13) 3.547 .
H(22) H(21) 1.584 .
H(22) H(23) 3.583 .
H(22) H(24) 3.418 .
H(23) Fe(1) 3.394 .
H(23) N(1) 3.155 .
H(23) C(1) 3.114 .
H(23) C(3) 3.231 .
H(23) C(4) 3.200 .
H(23) C(5) 3.480 4_554
H(23) C(11) 3.076 1_554
H(23) C(12) 3.163 1_554
H(23) C(14) 3.302 .
H(23) C(15) 2.034 .
H(23) C(15) 2.783 3_555
H(23) C(18) 2.977 3_555
H(23) H(2) 2.499 1_554
H(23) H(3) 2.690 1_554
H(23) H(4) 2.876 .
H(23) H(7) 2.555 .
H(23) H(9) 3.545 4_554
H(23) H(11) 1.584 .
H(23) H(13) 3.466 .
H(23) H(16) 2.726 4_554
H(23) H(22) 3.583 .
H(23) H(23) 2.516 3_555
H(23) H(24) 1.584 .
H(23) H(24) 3.191 3_555
H(24) C(5) 3.423 4_554
H(24) C(6) 3.450 8_555
H(24) C(14) 3.115 .
H(24) C(15) 2.043 .
H(24) C(15) 2.924 3_555
H(24) C(17) 3.528 5_656
H(24) C(18) 3.248 3_555
H(24) H(3) 3.078 1_554
H(24) H(5) 3.078 6_556
H(24) H(6) 3.512 6_556
H(24) H(8) 2.972 8_555
H(24) H(9) 3.534 4_554
H(24) H(10) 2.838 5_656
H(24) H(11) 1.584 .
H(24) H(15) 3.237 4_554
H(24) H(16) 2.961 4_554
H(24) H(18) 3.028 8_555
H(24) H(22) 3.418 .
H(24) H(23) 1.584 .
H(24) H(23) 3.191 3_555
H(24) H(24) 3.051 3_555
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_3
_geom_torsion_site_symmetry_4
C(1) Fe(1) C(13) C(14) -59.29(16) . . .
C(1) Fe(1) C(13) C(14) 59.29(16) . . 3_555
C(13) Fe(1) C(1) N(1) 92.0(2) . . .
C(13) Fe(1) C(1) N(1) -92.0(2) . . 3_555
C(1) Fe(1) C(14) C(13) 162.97(16) . . .
C(1) Fe(1) C(14) C(15) 43.6(2) . . .
C(1) Fe(1) C(14) C(17) -76.7(2) . . .
C(14) Fe(1) C(1) N(1) 44.9(3) . . .
C(14) Fe(1) C(1) N(1) -139.0(2) . . 3_555
C(1) Fe(1) C(14) C(15) -43.6(2) . 3_555 3_555
C(1) Fe(1) C(14) C(17) 76.7(2) . 3_555 3_555
C(1) Fe(1) C(14) C(13) -162.97(16) . 3_555 .
C(14) Fe(1) C(1) N(1) 139.0(2) 3_555 . .
C(14) Fe(1) C(1) N(1) -44.9(3) 3_555 . 3_555
C(1) Fe(1) C(15) C(14) -148.19(15) . . .
C(1) Fe(1) C(15) C(18) -26.1(2) . . .
C(1) Fe(1) C(15) C(15) 93.18(13) . . 3_555
C(15) Fe(1) C(1) N(1) 71.6(2) . . .
C(15) Fe(1) C(1) N(1) -112.3(2) . . 3_555
C(1) Fe(1) C(15) C(14) 148.19(15) . 3_555 3_555
C(1) Fe(1) C(15) C(18) 26.1(2) . 3_555 3_555
C(1) Fe(1) C(15) C(15) -93.18(13) . 3_555 .
C(15) Fe(1) C(1) N(1) 112.3(2) 3_555 . .
C(15) Fe(1) C(1) N(1) -71.6(2) 3_555 . 3_555
B(1) Fe(1) C(1) N(1) -88.0(2) . . .
B(1) Fe(1) C(1) N(1) 88.0(2) . . 3_555
C(13) Fe(1) C(14) C(15) -119.3(2) . . .
C(13) Fe(1) C(14) C(17) 120.3(3) . . .
C(14) Fe(1) C(13) C(16) -120.71(16) . . .
C(14) Fe(1) C(13) C(14) 118.6(2) . . 3_555
C(13) Fe(1) C(14) C(15) 119.3(2) . 3_555 3_555
C(13) Fe(1) C(14) C(17) -120.3(3) . 3_555 3_555
C(14) Fe(1) C(13) C(14) -118.6(2) 3_555 . .
C(14) Fe(1) C(13) C(16) 120.71(16) 3_555 . .
C(13) Fe(1) C(15) C(14) 37.37(14) . . .
C(13) Fe(1) C(15) C(18) 159.4(2) . . .
C(13) Fe(1) C(15) C(15) -81.27(13) . . 3_555
C(15) Fe(1) C(13) C(14) -37.43(16) . . .
C(15) Fe(1) C(13) C(16) -158.14(7) . . .
C(15) Fe(1) C(13) C(14) 81.15(18) . . 3_555
C(13) Fe(1) C(15) C(14) -37.37(14) . 3_555 3_555
C(13) Fe(1) C(15) C(18) -159.4(2) . 3_555 3_555
C(13) Fe(1) C(15) C(15) 81.27(13) . 3_555 .
C(15) Fe(1) C(13) C(14) -81.15(18) 3_555 . .
C(15) Fe(1) C(13) C(16) 158.14(7) 3_555 . .
C(15) Fe(1) C(13) C(14) 37.43(16) 3_555 . 3_555
B(1) Fe(1) C(13) C(14) 120.71(16) . . .
B(1) Fe(1) C(13) C(14) -120.71(16) . . 3_555
C(14) Fe(1) C(14) C(15) 81.53(16) . 3_555 3_555
C(14) Fe(1) C(14) C(17) -158.1(2) . 3_555 3_555
C(14) Fe(1) C(14) C(13) -37.80(17) . 3_555 .
C(14) Fe(1) C(14) C(13) 37.80(17) 3_555 . .
C(14) Fe(1) C(14) C(15) -81.53(16) 3_555 . .
C(14) Fe(1) C(14) C(17) 158.1(2) 3_555 . .
C(14) Fe(1) C(15) C(18) 122.0(3) . . .
C(14) Fe(1) C(15) C(15) -118.6(2) . . 3_555
C(15) Fe(1) C(14) C(13) 119.3(2) . . .
C(15) Fe(1) C(14) C(17) -120.4(3) . . .
C(14) Fe(1) C(15) C(14) -80.87(17) . 3_555 3_555
C(14) Fe(1) C(15) C(18) 157.1(2) . 3_555 3_555
C(14) Fe(1) C(15) C(15) 37.76(14) . 3_555 .
C(15) Fe(1) C(14) C(13) 81.44(18) 3_555 . .
C(15) Fe(1) C(14) C(15) -37.89(15) 3_555 . .
C(15) Fe(1) C(14) C(17) -158.3(2) 3_555 . .
C(14) Fe(1) B(1) O(1) 38.65(10) . . .
C(14) Fe(1) B(1) O(2) -141.35(10) . . .
B(1) Fe(1) C(14) C(13) -72.60(19) . . .
B(1) Fe(1) C(14) C(15) 168.07(14) . . .
B(1) Fe(1) C(14) C(17) 47.7(2) . . .
C(14) Fe(1) C(15) C(14) 80.87(17) 3_555 . .
C(14) Fe(1) C(15) C(18) -157.1(2) 3_555 . .
C(14) Fe(1) C(15) C(15) -37.76(14) 3_555 . 3_555
C(15) Fe(1) C(14) C(15) 37.89(15) . 3_555 3_555
C(15) Fe(1) C(14) C(17) 158.3(2) . 3_555 3_555
C(15) Fe(1) C(14) C(13) -81.44(18) . 3_555 .
C(14) Fe(1) C(15) C(18) -122.0(3) 3_555 3_555 3_555
C(14) Fe(1) C(15) C(15) 118.6(2) 3_555 3_555 .
C(15) Fe(1) C(14) C(17) 120.4(3) 3_555 3_555 3_555
C(15) Fe(1) C(14) C(13) -119.3(2) 3_555 3_555 .
C(14) Fe(1) B(1) O(1) -38.65(10) 3_555 . .
C(14) Fe(1) B(1) O(2) 141.35(10) 3_555 . .
B(1) Fe(1) C(14) C(15) -168.07(14) . 3_555 3_555
B(1) Fe(1) C(14) C(17) -47.7(2) . 3_555 3_555
B(1) Fe(1) C(14) C(13) 72.60(19) . 3_555 .
C(15) Fe(1) C(15) C(14) -118.6(2) . 3_555 3_555
C(15) Fe(1) C(15) C(18) 119.3(3) . 3_555 3_555
C(15) Fe(1) C(15) C(14) 118.6(2) 3_555 . .
C(15) Fe(1) C(15) C(18) -119.3(3) 3_555 . .
C(15) Fe(1) B(1) O(1) 57.8(2) . . .
C(15) Fe(1) B(1) O(2) -122.2(2) . . .
B(1) Fe(1) C(15) C(14) -26.8(3) . . .
B(1) Fe(1) C(15) C(18) 95.3(3) . . .
B(1) Fe(1) C(15) C(15) -145.4(2) . . 3_555
C(15) Fe(1) B(1) O(1) -57.8(2) 3_555 . .
C(15) Fe(1) B(1) O(2) 122.2(2) 3_555 . .
B(1) Fe(1) C(15) C(14) 26.8(3) . 3_555 3_555
B(1) Fe(1) C(15) C(18) -95.3(3) . 3_555 3_555
B(1) Fe(1) C(15) C(15) 145.4(2) . 3_555 .
C(1) N(1) C(2) C(6) -178.4(2) . . .
C(1) N(1) C(2) C(2) 0.6(2) . . 3_555
C(2) N(1) C(1) Fe(1) 175.8(2) . . .
C(2) N(1) C(1) N(1) -1.0(2) . . 3_555
C(1) N(1) C(3) C(4) -131.3(2) . . .
C(1) N(1) C(3) C(5) 101.2(2) . . .
C(3) N(1) C(1) Fe(1) -0.6(3) . . .
C(3) N(1) C(1) N(1) -177.4(2) . . 3_555
C(2) N(1) C(3) C(4) 52.9(3) . . .
C(2) N(1) C(3) C(5) -74.7(2) . . .
C(3) N(1) C(2) C(6) -2.2(3) . . .
C(3) N(1) C(2) C(2) 176.8(2) . . 3_555
N(1) C(2) C(2) C(6) -179.0(2) . 3_555 3_555
C(6) C(2) C(2) N(1) 179.0(2) . 3_555 3_555
Fe(1) C(13) C(14) C(15) 59.89(19) . . .
Fe(1) C(13) C(14) C(17) -123.1(2) . . .
Fe(1) C(13) C(14) C(15) -59.89(19) . 3_555 3_555
Fe(1) C(13) C(14) C(17) 123.1(2) . 3_555 3_555
C(14) C(13) C(14) Fe(1) 59.9(2) . 3_555 .
C(14) C(13) C(14) C(15) 0.0(3) . 3_555 3_555
C(14) C(13) C(14) C(17) -177.0(2) . 3_555 3_555
C(14) C(13) C(14) Fe(1) -59.9(2) 3_555 . .
C(14) C(13) C(14) C(15) -0.0(3) 3_555 . .
C(14) C(13) C(14) C(17) 177.0(2) 3_555 . .
C(16) C(13) C(14) Fe(1) 126.7(3) . . .
C(16) C(13) C(14) C(15) -173.4(3) . . .
C(16) C(13) C(14) C(17) 3.6(5) . . .
C(16) C(13) C(14) Fe(1) -126.7(3) . 3_555 .
C(16) C(13) C(14) C(15) 173.4(3) . 3_555 3_555
C(16) C(13) C(14) C(17) -3.6(5) . 3_555 3_555
Fe(1) C(14) C(15) C(18) -127.7(2) . . .
Fe(1) C(14) C(15) C(15) 59.86(17) . . 3_555
C(13) C(14) C(15) Fe(1) -59.8(2) . . .
C(13) C(14) C(15) C(18) 172.5(2) . . .
C(13) C(14) C(15) C(15) 0.0(2) . . 3_555
C(17) C(14) C(15) Fe(1) 123.2(2) . . .
C(17) C(14) C(15) C(18) -4.5(4) . . .
C(17) C(14) C(15) C(15) -177.0(2) . . 3_555
Fe(1) C(15) C(15) C(14) 59.76(17) . 3_555 3_555
Fe(1) C(15) C(15) C(18) -127.6(2) . 3_555 3_555
C(14) C(15) C(15) Fe(1) -59.76(17) . 3_555 .
C(14) C(15) C(15) C(18) 172.7(2) . 3_555 3_555
C(18) C(15) C(15) Fe(1) 127.6(2) . 3_555 .
C(18) C(15) C(15) C(14) -172.7(2) . 3_555 3_555
