#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:09:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180170 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/66/7106676.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_7106676
loop_
_publ_author_name
'Hanh V. Ly'
'Jani Moilanen'
'Heikki M. Tuononen'
'Masood Parvez'
'Roland Roesler'
_publ_section_title
;
 More Electron Rich than Cyclopentadienyl: 1,2-Diaza-3,5-diborolyl as a
 Ligand in Ferrocene and Ruthenocene Analogs
;
_journal_name_full               Chem.Commun.
_journal_page_first              8391
_journal_paper_doi               10.1039/c1cc12281a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C34 H38 B4 Fe N4'
_chemical_formula_weight         601.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.487(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.770(5)
_cell_length_b                   15.036(3)
_cell_length_c                   17.927(7)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.80
_cell_volume                     3057.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11847
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+2.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4958
_reflns_number_total             6954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12281a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106676
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49612(3) 0.26030(2) 0.428849(19) 0.01785(10) Uani 1 1 d . . .
N1 N 0.36529(17) 0.34472(12) 0.42096(11) 0.0195(4) Uani 1 1 d . . .
N2 N 0.46008(18) 0.36415(12) 0.48807(11) 0.0203(4) Uani 1 1 d . . .
N3 N 0.61738(17) 0.17237(13) 0.47826(11) 0.0211(4) Uani 1 1 d . . .
N4 N 0.50186(18) 0.14228(12) 0.47953(11) 0.0207(4) Uani 1 1 d . . .
C1 C 0.5294(2) 0.38614(14) 0.37660(14) 0.0210(5) Uani 1 1 d . . .
C2 C 0.6046(2) 0.40301(16) 0.32151(15) 0.0286(6) Uani 1 1 d . . .
H2A H 0.6244 0.4664 0.3222 0.034 Uiso 1 1 calc R . .
H2B H 0.5608 0.3856 0.2690 0.034 Uiso 1 1 calc R . .
H2C H 0.6772 0.3680 0.3377 0.034 Uiso 1 1 calc R . .
C3 C 0.2549(2) 0.33452(17) 0.44357(15) 0.0270(6) Uani 1 1 d . . .
H3A H 0.2095 0.2826 0.4175 0.032 Uiso 1 1 calc R . .
H3B H 0.2054 0.3885 0.4304 0.032 Uiso 1 1 calc R . .
C4 C 0.2947(2) 0.32067(17) 0.53071(15) 0.0286(6) Uani 1 1 d . . .
H4A H 0.3054 0.2566 0.5435 0.034 Uiso 1 1 calc R . .
H4B H 0.2367 0.3458 0.5560 0.034 Uiso 1 1 calc R . .
C5 C 0.4119(2) 0.37024(16) 0.55604(14) 0.0239(5) Uani 1 1 d . . .
H5A H 0.3996 0.4330 0.5686 0.029 Uiso 1 1 calc R . .
H5B H 0.4653 0.3416 0.6019 0.029 Uiso 1 1 calc R . .
C6 C 0.3087(2) 0.35859(16) 0.26761(15) 0.0250(5) Uani 1 1 d . . .
C7 C 0.3104(3) 0.42218(17) 0.21097(15) 0.0305(6) Uani 1 1 d . . .
H7 H 0.3688 0.4674 0.2224 0.037 Uiso 1 1 calc R . .
C8 C 0.2294(3) 0.42140(19) 0.13852(17) 0.0377(7) Uani 1 1 d . . .
H8 H 0.2328 0.4657 0.1014 0.045 Uiso 1 1 calc R . .
C9 C 0.1442(3) 0.3560(2) 0.12077(17) 0.0421(8) Uani 1 1 d . . .
H9 H 0.0885 0.3555 0.0714 0.051 Uiso 1 1 calc R . .
C10 C 0.1397(3) 0.2911(2) 0.17482(17) 0.0390(7) Uani 1 1 d . . .
H10 H 0.0817 0.2456 0.1624 0.047 Uiso 1 1 calc R . .
C11 C 0.2205(2) 0.29288(18) 0.24741(16) 0.0297(6) Uani 1 1 d . . .
H11 H 0.2161 0.2486 0.2843 0.036 Uiso 1 1 calc R . .
C12 C 0.6854(2) 0.41539(15) 0.52520(15) 0.0241(5) Uani 1 1 d . . .
C13 C 0.7896(2) 0.4166(2) 0.50162(18) 0.0384(7) Uani 1 1 d . . .
H13 H 0.7847 0.4081 0.4483 0.046 Uiso 1 1 calc R . .
C14 C 0.8991(3) 0.4298(2) 0.5525(2) 0.0507(9) Uani 1 1 d . . .
H14 H 0.9678 0.4294 0.5342 0.061 Uiso 1 1 calc R . .
C15 C 0.9084(3) 0.4436(2) 0.63037(19) 0.0455(8) Uani 1 1 d . . .
H15 H 0.9836 0.4514 0.6659 0.055 Uiso 1 1 calc R . .
C16 C 0.8080(3) 0.44598(18) 0.65583(18) 0.0385(7) Uani 1 1 d . . .
H16 H 0.8138 0.4572 0.7089 0.046 Uiso 1 1 calc R . .
C17 C 0.6983(2) 0.43204(16) 0.60429(15) 0.0292(6) Uani 1 1 d . . .
H17 H 0.6300 0.4338 0.6229 0.035 Uiso 1 1 calc R . .
C18 C 0.5055(2) 0.15408(15) 0.34820(14) 0.0217(5) Uani 1 1 d . . .
C19 C 0.4653(2) 0.16018(16) 0.26041(14) 0.0264(6) Uani 1 1 d . . .
H19A H 0.4977 0.1100 0.2378 0.032 Uiso 1 1 calc R . .
H19B H 0.4932 0.2161 0.2436 0.032 Uiso 1 1 calc R . .
H19C H 0.3790 0.1583 0.2432 0.032 Uiso 1 1 calc R . .
C20 C 0.6935(2) 0.17425(17) 0.55810(14) 0.0263(6) Uani 1 1 d . . .
H20A H 0.7422 0.2289 0.5676 0.032 Uiso 1 1 calc R . .
H20B H 0.7462 0.1217 0.5686 0.032 Uiso 1 1 calc R . .
C21 C 0.6075(2) 0.17274(17) 0.60788(14) 0.0272(6) Uani 1 1 d . . .
H21A H 0.5829 0.2337 0.6174 0.033 Uiso 1 1 calc R . .
H21B H 0.6427 0.1435 0.6582 0.033 Uiso 1 1 calc R . .
C22 C 0.5033(2) 0.11908(16) 0.55962(14) 0.0254(6) Uani 1 1 d . . .
H22A H 0.5158 0.0545 0.5690 0.030 Uiso 1 1 calc R . .
H22B H 0.4288 0.1368 0.5712 0.030 Uiso 1 1 calc R . .
C23 C 0.7484(2) 0.19905(15) 0.37889(15) 0.0242(5) Uani 1 1 d . . .
C24 C 0.7545(3) 0.2025(2) 0.30250(16) 0.0353(7) Uani 1 1 d . . .
H24 H 0.6880 0.1837 0.2628 0.042 Uiso 1 1 calc R . .
C25 C 0.8533(3) 0.2323(2) 0.28162(17) 0.0386(7) Uani 1 1 d . . .
H25 H 0.8526 0.2345 0.2285 0.046 Uiso 1 1 calc R . .
C26 C 0.9516(2) 0.2585(2) 0.33707(18) 0.0390(7) Uani 1 1 d . . .
H26 H 1.0188 0.2804 0.3231 0.047 Uiso 1 1 calc R . .
C27 C 0.9512(3) 0.2526(3) 0.41404(19) 0.0512(9) Uani 1 1 d . . .
H27 H 1.0196 0.2690 0.4533 0.061 Uiso 1 1 calc R . .
C28 C 0.8519(2) 0.2230(2) 0.43436(17) 0.0408(7) Uani 1 1 d . . .
H28 H 0.8543 0.2188 0.4876 0.049 Uiso 1 1 calc R . .
C29 C 0.3031(2) 0.08127(15) 0.38108(15) 0.0230(5) Uani 1 1 d . . .
C30 C 0.2662(2) 0.02919(16) 0.31416(15) 0.0253(6) Uani 1 1 d . . .
H30 H 0.3178 0.0223 0.2818 0.030 Uiso 1 1 calc R . .
C31 C 0.1573(2) -0.01270(17) 0.29325(16) 0.0322(6) Uani 1 1 d . . .
H31 H 0.1357 -0.0483 0.2479 0.039 Uiso 1 1 calc R . .
C32 C 0.0807(3) -0.00228(18) 0.33886(18) 0.0373(7) Uani 1 1 d . . .
H32 H 0.0054 -0.0299 0.3246 0.045 Uiso 1 1 calc R . .
C33 C 0.1139(3) 0.04860(19) 0.40542(18) 0.0380(7) Uani 1 1 d . . .
H33 H 0.0615 0.0556 0.4371 0.046 Uiso 1 1 calc R . .
C34 C 0.2233(2) 0.08931(16) 0.42603(16) 0.0303(6) Uani 1 1 d . . .
H34 H 0.2447 0.1237 0.4721 0.036 Uiso 1 1 calc R . .
B1 B 0.3998(3) 0.36341(17) 0.34943(17) 0.0221(6) Uani 1 1 d . . .
B2 B 0.5659(3) 0.39389(17) 0.46418(17) 0.0217(6) Uani 1 1 d . . .
B3 B 0.6294(3) 0.17418(17) 0.39770(16) 0.0218(6) Uani 1 1 d . . .
B4 B 0.4297(3) 0.12360(17) 0.39929(17) 0.0224(6) Uani 1 1 d . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 157.08(8) . . ?
N1 Fe1 N4 122.58(8) . . ?
N3 Fe1 N4 42.61(8) . . ?
N1 Fe1 N2 42.41(8) . . ?
N3 Fe1 N2 121.08(8) . . ?
N4 Fe1 N2 116.21(8) . . ?
N1 Fe1 C18 127.00(9) . . ?
N3 Fe1 C18 69.38(9) . . ?
N4 Fe1 C18 69.31(9) . . ?
N2 Fe1 C18 169.31(9) . . ?
N1 Fe1 C1 68.83(9) . . ?
N3 Fe1 C1 125.43(9) . . ?
N4 Fe1 C1 168.01(9) . . ?
N2 Fe1 C1 68.88(8) . . ?
C18 Fe1 C1 107.64(9) . . ?
N1 Fe1 B2 69.92(10) . . ?
N3 Fe1 B2 108.25(10) . . ?
N4 Fe1 B2 136.06(10) . . ?
N2 Fe1 B2 41.25(9) . . ?
C18 Fe1 B2 141.32(10) . . ?
C1 Fe1 B2 40.44(10) . . ?
N1 Fe1 B1 40.83(9) . . ?
N3 Fe1 B1 161.28(9) . . ?
N4 Fe1 B1 150.81(10) . . ?
N2 Fe1 B1 69.36(9) . . ?
C18 Fe1 B1 101.28(10) . . ?
C1 Fe1 B1 40.21(10) . . ?
B2 Fe1 B1 68.35(11) . . ?
N1 Fe1 B4 111.19(9) . . ?
N3 Fe1 B4 69.65(9) . . ?
N4 Fe1 B4 41.10(9) . . ?
N2 Fe1 B4 137.92(10) . . ?
C18 Fe1 B4 40.24(10) . . ?
C1 Fe1 B4 142.32(10) . . ?
B2 Fe1 B4 177.15(11) . . ?
B1 Fe1 B4 114.27(11) . . ?
N1 Fe1 B3 161.71(9) . . ?
N3 Fe1 B3 41.09(9) . . ?
N4 Fe1 B3 69.73(9) . . ?
N2 Fe1 B3 148.84(10) . . ?
C18 Fe1 B3 40.50(10) . . ?
C1 Fe1 B3 100.22(10) . . ?
B2 Fe1 B3 111.80(11) . . ?
B1 Fe1 B3 121.64(11) . . ?
B4 Fe1 B3 68.02(11) . . ?
N2 N1 C3 109.68(18) . . ?
N2 N1 B1 110.95(19) . . ?
C3 N1 B1 137.0(2) . . ?
N2 N1 Fe1 69.73(11) . . ?
C3 N1 Fe1 130.13(15) . . ?
B1 N1 Fe1 78.07(14) . . ?
N1 N2 C5 108.66(18) . . ?
N1 N2 B2 110.02(19) . . ?
C5 N2 B2 138.9(2) . . ?
N1 N2 Fe1 67.86(11) . . ?
C5 N2 Fe1 132.05(14) . . ?
B2 N2 Fe1 76.66(13) . . ?
N4 N3 C20 108.86(18) . . ?
N4 N3 B3 110.84(19) . . ?
C20 N3 B3 138.8(2) . . ?
N4 N3 Fe1 69.18(11) . . ?
C20 N3 Fe1 127.09(16) . . ?
B3 N3 Fe1 78.27(13) . . ?
N3 N4 C22 108.95(18) . . ?
N3 N4 B4 110.00(19) . . ?
C22 N4 B4 138.8(2) . . ?
N3 N4 Fe1 68.21(11) . . ?
C22 N4 Fe1 130.34(15) . . ?
B4 N4 Fe1 77.63(13) . . ?
C2 C1 B1 122.9(2) . . ?
C2 C1 B2 127.5(2) . . ?
B1 C1 B2 109.5(2) . . ?
C2 C1 Fe1 128.75(16) . . ?
B1 C1 Fe1 70.28(13) . . ?
B2 C1 Fe1 69.98(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 104.2(2) . . ?
N1 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
N1 C3 H3B 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 C5 104.2(2) . . ?
C3 C4 H4A 110.9 . . ?
C5 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C5 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
N2 C5 C4 103.87(19) . . ?
N2 C5 H5A 111.0 . . ?
C4 C5 H5A 111.0 . . ?
N2 C5 H5B 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C7 C6 C11 116.4(2) . . ?
C7 C6 B1 120.5(2) . . ?
C11 C6 B1 123.0(2) . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
C13 C12 C17 115.8(2) . . ?
C13 C12 B2 119.2(2) . . ?
C17 C12 B2 125.1(2) . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 121.9(3) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
B4 C18 C19 125.1(2) . . ?
B4 C18 B3 109.6(2) . . ?
C19 C18 B3 125.2(2) . . ?
B4 C18 Fe1 71.16(13) . . ?
C19 C18 Fe1 125.89(16) . . ?
B3 C18 Fe1 71.17(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 104.0(2) . . ?
N3 C20 H20A 111.0 . . ?
C21 C20 H20A 111.0 . . ?
N3 C20 H20B 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 C22 103.6(2) . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
N4 C22 C21 103.03(19) . . ?
N4 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
N4 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C28 115.2(2) . . ?
C24 C23 B3 120.3(2) . . ?
C28 C23 B3 124.5(2) . . ?
C25 C24 C23 123.0(3) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 122.1(3) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C34 C29 C30 116.1(2) . . ?
C34 C29 B4 126.2(2) . . ?
C30 C29 B4 117.7(2) . . ?
C31 C30 C29 122.6(2) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 121.9(3) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
N1 B1 C1 104.6(2) . . ?
N1 B1 C6 121.7(2) . . ?
C1 B1 C6 133.7(2) . . ?
N1 B1 Fe1 61.10(12) . . ?
C1 B1 Fe1 69.52(14) . . ?
C6 B1 Fe1 132.55(18) . . ?
N2 B2 C1 104.3(2) . . ?
N2 B2 C12 121.6(2) . . ?
C1 B2 C12 133.7(2) . . ?
N2 B2 Fe1 62.10(12) . . ?
C1 B2 Fe1 69.58(13) . . ?
C12 B2 Fe1 125.86(17) . . ?
N3 B3 C18 103.8(2) . . ?
N3 B3 C23 122.2(2) . . ?
C18 B3 C23 133.9(2) . . ?
N3 B3 Fe1 60.64(12) . . ?
C18 B3 Fe1 68.33(13) . . ?
C23 B3 Fe1 130.26(17) . . ?
N4 B4 C18 104.6(2) . . ?
N4 B4 C29 122.8(2) . . ?
C18 B4 C29 132.6(2) . . ?
N4 B4 Fe1 61.27(12) . . ?
C18 B4 Fe1 68.60(13) . . ?
C29 B4 Fe1 132.90(17) . . ?
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 N1 1.971(2) . ?
Fe1 N3 1.973(2) . ?
Fe1 N4 1.9864(19) . ?
Fe1 N2 1.9965(19) . ?
Fe1 C18 2.177(2) . ?
Fe1 C1 2.192(2) . ?
Fe1 B2 2.198(3) . ?
Fe1 B1 2.203(3) . ?
Fe1 B4 2.213(3) . ?
Fe1 B3 2.217(3) . ?
N1 N2 1.436(3) . ?
N1 C3 1.469(3) . ?
N1 B1 1.472(3) . ?
N2 C5 1.478(3) . ?
N2 B2 1.489(3) . ?
N3 N4 1.439(3) . ?
N3 C20 1.472(3) . ?
N3 B3 1.488(3) . ?
N4 C22 1.473(3) . ?
N4 B4 1.489(4) . ?
C1 C2 1.513(3) . ?
C1 B1 1.511(4) . ?
C1 B2 1.517(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.521(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.526(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.399(4) . ?
C6 C11 1.408(4) . ?
C6 B1 1.571(4) . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.400(4) . ?
C12 C17 1.408(4) . ?
C12 B2 1.568(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 B4 1.510(4) . ?
C18 C19 1.520(3) . ?
C18 B3 1.521(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.392(4) . ?
C23 C28 1.399(4) . ?
C23 B3 1.571(4) . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.397(4) . ?
C29 C30 1.401(3) . ?
C29 B4 1.572(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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
N3 Fe1 N1 N2 51.4(2) . . . . ?
N4 Fe1 N1 N2 94.44(13) . . . . ?
C18 Fe1 N1 N2 -178.04(11) . . . . ?
C1 Fe1 N1 N2 -81.44(12) . . . . ?
B2 Fe1 N1 N2 -38.11(12) . . . . ?
B1 Fe1 N1 N2 -117.88(17) . . . . ?
B4 Fe1 N1 N2 139.09(12) . . . . ?
B3 Fe1 N1 N2 -137.0(3) . . . . ?
N3 Fe1 N1 C3 -47.7(3) . . . . ?
N4 Fe1 N1 C3 -4.7(2) . . . . ?
N2 Fe1 N1 C3 -99.1(2) . . . . ?
C18 Fe1 N1 C3 82.9(2) . . . . ?
C1 Fe1 N1 C3 179.5(2) . . . . ?
B2 Fe1 N1 C3 -137.2(2) . . . . ?
B1 Fe1 N1 C3 143.0(3) . . . . ?
B4 Fe1 N1 C3 40.0(2) . . . . ?
B3 Fe1 N1 C3 123.9(3) . . . . ?
N3 Fe1 N1 B1 169.3(2) . . . . ?
N4 Fe1 N1 B1 -147.68(14) . . . . ?
N2 Fe1 N1 B1 117.88(17) . . . . ?
C18 Fe1 N1 B1 -60.17(17) . . . . ?
C1 Fe1 N1 B1 36.44(14) . . . . ?
B2 Fe1 N1 B1 79.77(15) . . . . ?
B4 Fe1 N1 B1 -103.03(15) . . . . ?
B3 Fe1 N1 B1 -19.1(3) . . . . ?
C3 N1 N2 C5 -2.0(2) . . . . ?
B1 N1 N2 C5 163.43(18) . . . . ?
Fe1 N1 N2 C5 -128.74(15) . . . . ?
C3 N1 N2 B2 -167.72(19) . . . . ?
B1 N1 N2 B2 -2.2(2) . . . . ?
Fe1 N1 N2 B2 65.58(15) . . . . ?
C3 N1 N2 Fe1 126.70(17) . . . . ?
B1 N1 N2 Fe1 -67.83(15) . . . . ?
N3 Fe1 N2 N1 -159.18(11) . . . . ?
N4 Fe1 N2 N1 -110.56(12) . . . . ?
C18 Fe1 N2 N1 8.5(5) . . . . ?
C1 Fe1 N2 N1 81.30(13) . . . . ?
B2 Fe1 N2 N1 118.45(18) . . . . ?
B1 Fe1 N2 N1 38.14(12) . . . . ?
B4 Fe1 N2 N1 -65.65(17) . . . . ?
B3 Fe1 N2 N1 155.56(17) . . . . ?
N1 Fe1 N2 C5 95.6(2) . . . . ?
N3 Fe1 N2 C5 -63.5(2) . . . . ?
N4 Fe1 N2 C5 -14.9(2) . . . . ?
C18 Fe1 N2 C5 104.1(5) . . . . ?
C1 Fe1 N2 C5 176.9(2) . . . . ?
B2 Fe1 N2 C5 -145.9(3) . . . . ?
B1 Fe1 N2 C5 133.8(2) . . . . ?
B4 Fe1 N2 C5 30.0(3) . . . . ?
B3 Fe1 N2 C5 -108.8(2) . . . . ?
N1 Fe1 N2 B2 -118.45(18) . . . . ?
N3 Fe1 N2 B2 82.38(15) . . . . ?
N4 Fe1 N2 B2 130.99(14) . . . . ?
C18 Fe1 N2 B2 -110.0(5) . . . . ?
C1 Fe1 N2 B2 -37.15(14) . . . . ?
B1 Fe1 N2 B2 -80.31(15) . . . . ?
B4 Fe1 N2 B2 175.91(16) . . . . ?
B3 Fe1 N2 B2 37.1(2) . . . . ?
N1 Fe1 N3 N4 58.1(2) . . . . ?
N2 Fe1 N3 N4 96.11(13) . . . . ?
C18 Fe1 N3 N4 -81.46(13) . . . . ?
C1 Fe1 N3 N4 -178.91(12) . . . . ?
B2 Fe1 N3 N4 139.58(13) . . . . ?
B1 Fe1 N3 N4 -144.1(3) . . . . ?
B4 Fe1 N3 N4 -38.38(13) . . . . ?
B3 Fe1 N3 N4 -117.89(18) . . . . ?
N1 Fe1 N3 C20 -40.3(3) . . . . ?
N4 Fe1 N3 C20 -98.4(2) . . . . ?
N2 Fe1 N3 C20 -2.3(2) . . . . ?
C18 Fe1 N3 C20 -179.9(2) . . . . ?
C1 Fe1 N3 C20 82.7(2) . . . . ?
B2 Fe1 N3 C20 41.2(2) . . . . ?
B1 Fe1 N3 C20 117.5(3) . . . . ?
B4 Fe1 N3 C20 -136.8(2) . . . . ?
B3 Fe1 N3 C20 143.7(3) . . . . ?
N1 Fe1 N3 B3 175.99(19) . . . . ?
N4 Fe1 N3 B3 117.89(18) . . . . ?
N2 Fe1 N3 B3 -146.00(14) . . . . ?
C18 Fe1 N3 B3 36.43(14) . . . . ?
C1 Fe1 N3 B3 -61.02(16) . . . . ?
B2 Fe1 N3 B3 -102.53(15) . . . . ?
B1 Fe1 N3 B3 -26.2(3) . . . . ?
B4 Fe1 N3 B3 79.51(15) . . . . ?
C20 N3 N4 C22 -3.4(2) . . . . ?
B3 N3 N4 C22 165.32(18) . . . . ?
Fe1 N3 N4 C22 -126.86(16) . . . . ?
C20 N3 N4 B4 -169.51(18) . . . . ?
B3 N3 N4 B4 -0.8(2) . . . . ?
Fe1 N3 N4 B4 66.99(15) . . . . ?
C20 N3 N4 Fe1 123.50(17) . . . . ?
B3 N3 N4 Fe1 -67.82(15) . . . . ?
N1 Fe1 N4 N3 -156.90(11) . . . . ?
N2 Fe1 N4 N3 -108.35(13) . . . . ?
C18 Fe1 N4 N3 81.63(13) . . . . ?
C1 Fe1 N4 N3 4.3(5) . . . . ?
B2 Fe1 N4 N3 -62.54(17) . . . . ?
B1 Fe1 N4 N3 157.32(18) . . . . ?
B4 Fe1 N4 N3 117.69(18) . . . . ?
B3 Fe1 N4 N3 38.26(13) . . . . ?
N1 Fe1 N4 C22 -60.0(2) . . . . ?
N3 Fe1 N4 C22 96.9(2) . . . . ?
N2 Fe1 N4 C22 -11.5(2) . . . . ?
C18 Fe1 N4 C22 178.5(2) . . . . ?
C1 Fe1 N4 C22 101.1(4) . . . . ?
B2 Fe1 N4 C22 34.3(3) . . . . ?
B1 Fe1 N4 C22 -105.8(3) . . . . ?
B4 Fe1 N4 C22 -145.5(3) . . . . ?
B3 Fe1 N4 C22 135.1(2) . . . . ?
N1 Fe1 N4 B4 85.41(15) . . . . ?
N3 Fe1 N4 B4 -117.69(18) . . . . ?
N2 Fe1 N4 B4 133.96(14) . . . . ?
C18 Fe1 N4 B4 -36.06(14) . . . . ?
C1 Fe1 N4 B4 -113.4(4) . . . . ?
B2 Fe1 N4 B4 179.77(16) . . . . ?
B1 Fe1 N4 B4 39.6(2) . . . . ?
B3 Fe1 N4 B4 -79.43(15) . . . . ?
N1 Fe1 C1 C2 -153.9(2) . . . . ?
N3 Fe1 C1 C2 46.6(3) . . . . ?
N4 Fe1 C1 C2 43.1(5) . . . . ?
N2 Fe1 C1 C2 160.5(2) . . . . ?
C18 Fe1 C1 C2 -30.2(2) . . . . ?
B2 Fe1 C1 C2 122.6(3) . . . . ?
B1 Fe1 C1 C2 -116.9(3) . . . . ?
B4 Fe1 C1 C2 -56.2(3) . . . . ?
B3 Fe1 C1 C2 10.9(2) . . . . ?
N1 Fe1 C1 B1 -36.98(14) . . . . ?
N3 Fe1 C1 B1 163.52(14) . . . . ?
N4 Fe1 C1 B1 160.0(4) . . . . ?
N2 Fe1 C1 B1 -82.62(15) . . . . ?
C18 Fe1 C1 B1 86.66(15) . . . . ?
B2 Fe1 C1 B1 -120.5(2) . . . . ?
B4 Fe1 C1 B1 60.7(2) . . . . ?
B3 Fe1 C1 B1 127.77(15) . . . . ?
N1 Fe1 C1 B2 83.50(15) . . . . ?
N3 Fe1 C1 B2 -75.99(16) . . . . ?
N4 Fe1 C1 B2 -79.5(4) . . . . ?
N2 Fe1 C1 B2 37.86(14) . . . . ?
C18 Fe1 C1 B2 -152.85(15) . . . . ?
B1 Fe1 C1 B2 120.5(2) . . . . ?
B4 Fe1 C1 B2 -178.86(17) . . . . ?
B3 Fe1 C1 B2 -111.74(16) . . . . ?
N2 N1 C3 C4 -17.0(2) . . . . ?
B1 N1 C3 C4 -176.9(2) . . . . ?
Fe1 N1 C3 C4 62.7(3) . . . . ?
N1 C3 C4 C5 28.7(2) . . . . ?
N1 N2 C5 C4 20.1(2) . . . . ?
B2 N2 C5 C4 179.4(3) . . . . ?
Fe1 N2 C5 C4 -56.5(3) . . . . ?
C3 C4 C5 N2 -29.9(2) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
B1 C6 C7 C8 -178.5(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C6 -0.8(4) . . . . ?
C7 C6 C11 C10 0.3(4) . . . . ?
B1 C6 C11 C10 178.9(2) . . . . ?
C17 C12 C13 C14 2.5(4) . . . . ?
B2 C12 C13 C14 -176.1(3) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
B2 C12 C17 C16 176.5(2) . . . . ?
N1 Fe1 C18 B4 -79.07(17) . . . . ?
N3 Fe1 C18 B4 82.50(15) . . . . ?
N4 Fe1 C18 B4 36.80(14) . . . . ?
N2 Fe1 C18 B4 -86.2(5) . . . . ?
C1 Fe1 C18 B4 -155.48(15) . . . . ?
B2 Fe1 C18 B4 176.25(17) . . . . ?
B1 Fe1 C18 B4 -114.40(16) . . . . ?
B3 Fe1 C18 B4 119.4(2) . . . . ?
N1 Fe1 C18 C19 41.1(2) . . . . ?
N3 Fe1 C18 C19 -157.3(2) . . . . ?
N4 Fe1 C18 C19 157.0(2) . . . . ?
N2 Fe1 C18 C19 34.0(6) . . . . ?
C1 Fe1 C18 C19 -35.3(2) . . . . ?
B2 Fe1 C18 C19 -63.5(3) . . . . ?
B1 Fe1 C18 C19 5.8(2) . . . . ?
B4 Fe1 C18 C19 120.2(3) . . . . ?
B3 Fe1 C18 C19 -120.4(3) . . . . ?
N1 Fe1 C18 B3 161.50(13) . . . . ?
N3 Fe1 C18 B3 -36.94(13) . . . . ?
N4 Fe1 C18 B3 -82.64(15) . . . . ?
N2 Fe1 C18 B3 154.4(4) . . . . ?
C1 Fe1 C18 B3 85.09(15) . . . . ?
B2 Fe1 C18 B3 56.8(2) . . . . ?
B1 Fe1 C18 B3 126.17(15) . . . . ?
B4 Fe1 C18 B3 -119.4(2) . . . . ?
N4 N3 C20 C21 -17.8(2) . . . . ?
B3 N3 C20 C21 178.3(2) . . . . ?
Fe1 N3 C20 C21 59.9(2) . . . . ?
N3 C20 C21 C22 31.3(2) . . . . ?
N3 N4 C22 C21 22.9(2) . . . . ?
B4 N4 C22 C21 -177.0(3) . . . . ?
Fe1 N4 C22 C21 -54.2(3) . . . . ?
C20 C21 C22 N4 -33.1(2) . . . . ?
C28 C23 C24 C25 -3.5(4) . . . . ?
B3 C23 C24 C25 173.6(3) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C25 C26 C27 C28 -1.7(5) . . . . ?
C26 C27 C28 C23 -0.8(5) . . . . ?
C24 C23 C28 C27 3.3(4) . . . . ?
B3 C23 C28 C27 -173.6(3) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
B4 C29 C30 C31 178.8(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
B4 C29 C34 C33 -179.3(2) . . . . ?
N2 N1 B1 C1 6.4(2) . . . . ?
C3 N1 B1 C1 166.2(2) . . . . ?
Fe1 N1 B1 C1 -56.16(16) . . . . ?
N2 N1 B1 C6 -172.9(2) . . . . ?
C3 N1 B1 C6 -13.1(4) . . . . ?
Fe1 N1 B1 C6 124.5(2) . . . . ?
N2 N1 B1 Fe1 62.61(14) . . . . ?
C3 N1 B1 Fe1 -137.6(3) . . . . ?
C2 C1 B1 N1 175.0(2) . . . . ?
B2 C1 B1 N1 -8.3(2) . . . . ?
Fe1 C1 B1 N1 50.92(14) . . . . ?
C2 C1 B1 C6 -5.8(4) . . . . ?
B2 C1 B1 C6 170.9(3) . . . . ?
Fe1 C1 B1 C6 -129.9(3) . . . . ?
C2 C1 B1 Fe1 124.1(2) . . . . ?
B2 C1 B1 Fe1 -59.18(16) . . . . ?
C7 C6 B1 N1 139.4(2) . . . . ?
C11 C6 B1 N1 -39.2(3) . . . . ?
C7 C6 B1 C1 -39.6(4) . . . . ?
C11 C6 B1 C1 141.7(3) . . . . ?
C7 C6 B1 Fe1 -142.3(2) . . . . ?
C11 C6 B1 Fe1 39.0(4) . . . . ?
N3 Fe1 B1 N1 -167.0(2) . . . . ?
N4 Fe1 B1 N1 67.5(2) . . . . ?
N2 Fe1 B1 N1 -39.58(12) . . . . ?
C18 Fe1 B1 N1 135.05(13) . . . . ?
C1 Fe1 B1 N1 -120.90(19) . . . . ?
B2 Fe1 B1 N1 -83.94(15) . . . . ?
B4 Fe1 B1 N1 94.86(15) . . . . ?
B3 Fe1 B1 N1 173.07(13) . . . . ?
N1 Fe1 B1 C1 120.90(19) . . . . ?
N3 Fe1 B1 C1 -46.1(3) . . . . ?
N4 Fe1 B1 C1 -171.61(16) . . . . ?
N2 Fe1 B1 C1 81.33(14) . . . . ?
C18 Fe1 B1 C1 -104.04(14) . . . . ?
B2 Fe1 B1 C1 36.97(14) . . . . ?
B4 Fe1 B1 C1 -144.23(14) . . . . ?
B3 Fe1 B1 C1 -66.03(17) . . . . ?
N1 Fe1 B1 C6 -108.0(3) . . . . ?
N3 Fe1 B1 C6 85.0(4) . . . . ?
N4 Fe1 B1 C6 -40.5(4) . . . . ?
N2 Fe1 B1 C6 -147.5(3) . . . . ?
C18 Fe1 B1 C6 27.1(3) . . . . ?
C1 Fe1 B1 C6 131.1(3) . . . . ?
B2 Fe1 B1 C6 168.1(3) . . . . ?
B4 Fe1 B1 C6 -13.1(3) . . . . ?
B3 Fe1 B1 C6 65.1(3) . . . . ?
N1 N2 B2 C1 -3.0(2) . . . . ?
C5 N2 B2 C1 -162.1(2) . . . . ?
Fe1 N2 B2 C1 57.14(15) . . . . ?
N1 N2 B2 C12 -176.98(19) . . . . ?
C5 N2 B2 C12 23.9(4) . . . . ?
Fe1 N2 B2 C12 -116.9(2) . . . . ?
N1 N2 B2 Fe1 -60.09(13) . . . . ?
C5 N2 B2 Fe1 140.8(3) . . . . ?
C2 C1 B2 N2 -176.4(2) . . . . ?
B1 C1 B2 N2 7.0(2) . . . . ?
Fe1 C1 B2 N2 -52.38(14) . . . . ?
C2 C1 B2 C12 -3.5(4) . . . . ?
B1 C1 B2 C12 179.9(2) . . . . ?
Fe1 C1 B2 C12 120.6(3) . . . . ?
C2 C1 B2 Fe1 -124.1(2) . . . . ?
B1 C1 B2 Fe1 59.36(16) . . . . ?
C13 C12 B2 N2 160.8(2) . . . . ?
C17 C12 B2 N2 -17.6(4) . . . . ?
C13 C12 B2 C1 -11.2(4) . . . . ?
C17 C12 B2 C1 170.4(2) . . . . ?
C13 C12 B2 Fe1 84.3(3) . . . . ?
C17 C12 B2 Fe1 -94.1(3) . . . . ?
N1 Fe1 B2 N2 39.16(12) . . . . ?
N3 Fe1 B2 N2 -116.64(13) . . . . ?
N4 Fe1 B2 N2 -77.40(18) . . . . ?
C18 Fe1 B2 N2 163.81(14) . . . . ?
C1 Fe1 B2 N2 119.7(2) . . . . ?
B1 Fe1 B2 N2 82.96(15) . . . . ?
B4 Fe1 B2 N2 -74(2) . . . . ?
B3 Fe1 B2 N2 -160.35(13) . . . . ?
N1 Fe1 B2 C1 -80.57(14) . . . . ?
N3 Fe1 B2 C1 123.64(14) . . . . ?
N4 Fe1 B2 C1 162.88(13) . . . . ?
N2 Fe1 B2 C1 -119.7(2) . . . . ?
C18 Fe1 B2 C1 44.1(2) . . . . ?
B1 Fe1 B2 C1 -36.76(14) . . . . ?
B4 Fe1 B2 C1 166(2) . . . . ?
B3 Fe1 B2 C1 79.93(16) . . . . ?
N1 Fe1 B2 C12 149.6(2) . . . . ?
N3 Fe1 B2 C12 -6.2(2) . . . . ?
N4 Fe1 B2 C12 33.1(3) . . . . ?
N2 Fe1 B2 C12 110.5(3) . . . . ?
C18 Fe1 B2 C12 -85.7(3) . . . . ?
C1 Fe1 B2 C12 -129.8(3) . . . . ?
B1 Fe1 B2 C12 -166.6(3) . . . . ?
B4 Fe1 B2 C12 36(2) . . . . ?
B3 Fe1 B2 C12 -49.9(2) . . . . ?
N4 N3 B3 C18 7.2(2) . . . . ?
C20 N3 B3 C18 170.8(3) . . . . ?
Fe1 N3 B3 C18 -54.96(15) . . . . ?
N4 N3 B3 C23 -176.4(2) . . . . ?
C20 N3 B3 C23 -12.8(4) . . . . ?
Fe1 N3 B3 C23 121.5(2) . . . . ?
N4 N3 B3 Fe1 62.12(14) . . . . ?
C20 N3 B3 Fe1 -134.2(3) . . . . ?
B4 C18 B3 N3 -10.9(2) . . . . ?
C19 C18 B3 N3 171.3(2) . . . . ?
Fe1 C18 B3 N3 50.16(14) . . . . ?
B4 C18 B3 C23 173.3(2) . . . . ?
C19 C18 B3 C23 -4.5(4) . . . . ?
Fe1 C18 B3 C23 -125.6(3) . . . . ?
B4 C18 B3 Fe1 -61.06(16) . . . . ?
C19 C18 B3 Fe1 121.2(2) . . . . ?
C24 C23 B3 N3 -178.0(2) . . . . ?
C28 C23 B3 N3 -1.2(4) . . . . ?
C24 C23 B3 C18 -2.9(4) . . . . ?
C28 C23 B3 C18 174.0(3) . . . . ?
C24 C23 B3 Fe1 -101.1(3) . . . . ?
C28 C23 B3 Fe1 75.8(3) . . . . ?
N1 Fe1 B3 N3 -175.0(2) . . . . ?
N4 Fe1 B3 N3 -39.64(12) . . . . ?
N2 Fe1 B3 N3 67.8(2) . . . . ?
C18 Fe1 B3 N3 -121.16(19) . . . . ?
C1 Fe1 B3 N3 133.59(13) . . . . ?
B2 Fe1 B3 N3 93.13(15) . . . . ?
B1 Fe1 B3 N3 170.41(13) . . . . ?
B4 Fe1 B3 N3 -83.81(14) . . . . ?
N1 Fe1 B3 C18 -53.9(3) . . . . ?
N3 Fe1 B3 C18 121.16(19) . . . . ?
N4 Fe1 B3 C18 81.52(14) . . . . ?
N2 Fe1 B3 C18 -171.08(15) . . . . ?
C1 Fe1 B3 C18 -105.25(14) . . . . ?
B2 Fe1 B3 C18 -145.71(14) . . . . ?
B1 Fe1 B3 C18 -68.43(17) . . . . ?
B4 Fe1 B3 C18 37.35(14) . . . . ?
N1 Fe1 B3 C23 76.0(4) . . . . ?
N3 Fe1 B3 C23 -109.0(3) . . . . ?
N4 Fe1 B3 C23 -148.7(3) . . . . ?
N2 Fe1 B3 C23 -41.3(3) . . . . ?
C18 Fe1 B3 C23 129.8(3) . . . . ?
C1 Fe1 B3 C23 24.6(3) . . . . ?
B2 Fe1 B3 C23 -15.9(3) . . . . ?
B1 Fe1 B3 C23 61.4(3) . . . . ?
B4 Fe1 B3 C23 167.2(3) . . . . ?
N3 N4 B4 C18 -6.0(2) . . . . ?
C22 N4 B4 C18 -165.9(3) . . . . ?
Fe1 N4 B4 C18 55.09(15) . . . . ?
N3 N4 B4 C29 174.19(19) . . . . ?
C22 N4 B4 C29 14.3(4) . . . . ?
Fe1 N4 B4 C29 -124.8(2) . . . . ?
N3 N4 B4 Fe1 -61.04(13) . . . . ?
C22 N4 B4 Fe1 139.0(3) . . . . ?
C19 C18 B4 N4 -171.7(2) . . . . ?
B3 C18 B4 N4 10.5(2) . . . . ?
Fe1 C18 B4 N4 -50.56(14) . . . . ?
C19 C18 B4 C29 8.1(4) . . . . ?
B3 C18 B4 C29 -169.7(2) . . . . ?
Fe1 C18 B4 C29 129.3(3) . . . . ?
C19 C18 B4 Fe1 -121.2(2) . . . . ?
B3 C18 B4 Fe1 61.07(16) . . . . ?
C34 C29 B4 N4 28.5(4) . . . . ?
C30 C29 B4 N4 -150.4(2) . . . . ?
C34 C29 B4 C18 -151.3(3) . . . . ?
C30 C29 B4 C18 29.7(4) . . . . ?
C34 C29 B4 Fe1 -51.0(4) . . . . ?
C30 C29 B4 Fe1 130.0(2) . . . . ?
N1 Fe1 B4 N4 -115.73(13) . . . . ?
N3 Fe1 B4 N4 39.75(12) . . . . ?
N2 Fe1 B4 N4 -74.50(18) . . . . ?
C18 Fe1 B4 N4 121.5(2) . . . . ?
C1 Fe1 B4 N4 161.83(14) . . . . ?
B2 Fe1 B4 N4 -3(2) . . . . ?
B1 Fe1 B4 N4 -160.05(13) . . . . ?
B3 Fe1 B4 N4 83.93(15) . . . . ?
N1 Fe1 B4 C18 122.75(14) . . . . ?
N3 Fe1 B4 C18 -81.77(15) . . . . ?
N4 Fe1 B4 C18 -121.5(2) . . . . ?
N2 Fe1 B4 C18 163.97(13) . . . . ?
C1 Fe1 B4 C18 40.3(2) . . . . ?
B2 Fe1 B4 C18 -125(2) . . . . ?
B1 Fe1 B4 C18 78.43(17) . . . . ?
B3 Fe1 B4 C18 -37.59(14) . . . . ?
N1 Fe1 B4 C29 -6.2(3) . . . . ?
N3 Fe1 B4 C29 149.3(3) . . . . ?
N4 Fe1 B4 C29 109.5(3) . . . . ?
N2 Fe1 B4 C29 35.0(3) . . . . ?
C18 Fe1 B4 C29 -129.0(3) . . . . ?
C1 Fe1 B4 C29 -88.7(3) . . . . ?
B2 Fe1 B4 C29 106(2) . . . . ?
B1 Fe1 B4 C29 -50.5(3) . . . . ?
B3 Fe1 B4 C29 -166.6(3) . . . . ?
