#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002874.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_7002874
loop_
_publ_author_name
'Zhou, Yan'
'Xiao, Hong-Ping'
'Kang, Ling-Chen'
'Zuo, Jing-Lin'
'Li, Cheng-Hui'
'You, Xiao-Zeng'
_publ_section_title
;
 Synthesis and characterization of neutral iron(ii) and ruthenium(ii)
 complexes with the isocyanotriphenylborate ligand
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10256
_journal_page_last               10262
_journal_paper_doi               10.1039/b914262b
_journal_year                    2009
_chemical_formula_sum            'C62 H48 B2 Fe N6 O'
_chemical_formula_weight         970.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.392(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.906(2)
_cell_length_b                   19.420(3)
_cell_length_c                   17.408(2)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.3
_cell_volume                     5131.4(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker smart apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13712
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0578
_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)+(0.0700P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                3802
_reflns_number_total             5042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914262b.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002874
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
B1 B 0.2134(2) 0.50634(17) 0.8859(2) 0.0373(7) Uani 1 1 d . . .
C1 C 0.1435(2) 0.46406(15) 0.99766(19) 0.0423(7) Uani 1 1 d . . .
H1 H 0.0924 0.4541 0.9563 0.051 Uiso 1 1 calc R . .
C2 C 0.14391(19) 0.45302(14) 1.07600(17) 0.0371(6) Uani 1 1 d . . .
H2 H 0.0946 0.4344 1.0864 0.044 Uiso 1 1 calc R . .
C3 C 0.21738(18) 0.46948(15) 1.13897(18) 0.0391(7) Uani 1 1 d . . .
H3 H 0.2169 0.4644 1.1920 0.047 Uiso 1 1 calc R . .
C4 C 0.2910(2) 0.49349(15) 1.12221(18) 0.0436(7) Uani 1 1 d . . .
H4 H 0.3418 0.5034 1.1638 0.052 Uiso 1 1 calc R . .
C5 C 0.2892(2) 0.50284(16) 1.04319(18) 0.0429(7) Uani 1 1 d . . .
H5 H 0.3400 0.5190 1.0332 0.051 Uiso 1 1 calc R . .
C6 C 0.21607(19) 0.48950(16) 0.97775(18) 0.0406(7) Uani 1 1 d . . .
C7 C 0.19256(19) 0.58849(15) 0.86427(17) 0.0370(6) Uani 1 1 d . . .
C8 C 0.2402(2) 0.63954(15) 0.91369(19) 0.0444(7) Uani 1 1 d . . .
H8 H 0.2817 0.6263 0.9615 0.053 Uiso 1 1 calc R . .
C9 C 0.2301(2) 0.70911(16) 0.8965(2) 0.0453(7) Uani 1 1 d . . .
H9 H 0.2655 0.7415 0.9306 0.054 Uiso 1 1 calc R . .
C10 C 0.1670(2) 0.72899(16) 0.8281(2) 0.0447(7) Uani 1 1 d . . .
H10 H 0.1581 0.7756 0.8160 0.054 Uiso 1 1 calc R . .
C11 C 0.1166(2) 0.68121(15) 0.77716(19) 0.0436(7) Uani 1 1 d . . .
H11 H 0.0739 0.6950 0.7304 0.052 Uiso 1 1 calc R . .
C12 C 0.12976(19) 0.61158(15) 0.79594(19) 0.0426(7) Uani 1 1 d . . .
H12 H 0.0949 0.5794 0.7611 0.051 Uiso 1 1 calc R . .
C13 C 0.30508(10) 0.48255(9) 0.86425(12) 0.0376(6) Uani 1 1 d G . .
C14 C 0.37762(12) 0.52620(7) 0.88197(13) 0.0425(7) Uani 1 1 d G . .
H14 H 0.3739 0.5700 0.9023 0.051 Uiso 1 1 calc R . .
C15 C 0.45567(10) 0.50434(9) 0.86938(12) 0.0448(7) Uani 1 1 d G . .
H15 H 0.5042 0.5335 0.8812 0.054 Uiso 1 1 calc R . .
C16 C 0.46118(10) 0.43884(10) 0.83907(13) 0.0440(7) Uani 1 1 d G . .
H16 H 0.5134 0.4242 0.8306 0.053 Uiso 1 1 calc R . .
C17 C 0.38864(12) 0.39519(7) 0.82135(12) 0.0448(7) Uani 1 1 d G . .
H17 H 0.3923 0.3514 0.8011 0.054 Uiso 1 1 calc R . .
C18 C 0.31059(10) 0.41705(8) 0.83394(11) 0.0389(6) Uani 1 1 d G . .
H18 H 0.2621 0.3878 0.8221 0.047 Uiso 1 1 calc R . .
C19 C 0.08422(18) 0.42405(14) 0.79693(17) 0.0363(6) Uani 1 1 d . . .
C20 C -0.0942(2) 0.38265(17) 0.87239(19) 0.0456(7) Uani 1 1 d . . .
H20 H -0.1275 0.4153 0.8372 0.055 Uiso 1 1 calc R . .
C21 C -0.1111(2) 0.37135(16) 0.94576(19) 0.0450(7) Uani 1 1 d . . .
H21 H -0.1550 0.3961 0.9588 0.054 Uiso 1 1 calc R . .
C22 C -0.0632(2) 0.32442(16) 0.99709(19) 0.0449(7) Uani 1 1 d . . .
H22 H -0.0738 0.3168 1.0462 0.054 Uiso 1 1 calc R . .
C23 C 0.0029(2) 0.28652(15) 0.97707(18) 0.0410(7) Uani 1 1 d . . .
C24 C 0.0545(2) 0.23384(15) 1.02467(19) 0.0416(7) Uani 1 1 d . . .
H24 H 0.0452 0.2216 1.0731 0.050 Uiso 1 1 calc R . .
C25 C 0.1172(2) 0.20103(18) 1.0005(2) 0.0528(8) Uani 1 1 d . . .
H25 H 0.1518 0.1679 1.0340 0.063 Uiso 1 1 calc R . .
C26 C 0.1318(2) 0.21548(15) 0.92614(19) 0.0431(7) Uani 1 1 d . . .
C27 C 0.19438(19) 0.18289(15) 0.89673(19) 0.0434(7) Uani 1 1 d . . .
H27 H 0.2310 0.1491 0.9271 0.052 Uiso 1 1 calc R . .
C28 C 0.2013(2) 0.20096(14) 0.82349(19) 0.0416(7) Uani 1 1 d . . .
H28 H 0.2429 0.1798 0.8035 0.050 Uiso 1 1 calc R . .
C29 C 0.14650(19) 0.25052(15) 0.77928(19) 0.0413(7) Uani 1 1 d . . .
H29 H 0.1526 0.2623 0.7294 0.050 Uiso 1 1 calc R . .
C30 C 0.0805(2) 0.26504(16) 0.87707(19) 0.0463(7) Uani 1 1 d . . .
C31 C 0.01565(18) 0.30083(14) 0.90244(17) 0.0363(6) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.35583(2) 0.7500 0.02755(16) Uani 1 2 d S . .
N1 N 0.13558(16) 0.46319(13) 0.82868(14) 0.0393(6) Uani 1 1 d . . .
N2 N 0.08582(16) 0.28248(12) 0.80309(15) 0.0398(6) Uani 1 1 d . . .
N3 N -0.03160(16) 0.34815(12) 0.85092(14) 0.0361(5) Uani 1 1 d . . .
O1 O 0.5181(3) 0.6175(2) 0.7713(3) 0.0551(13) Uani 0.50 1 d P . .
H1D H 0.5458 0.6308 0.7463 0.066 Uiso 0.50 1 d PR . .
H1C H 0.4718 0.6423 0.7711 0.066 Uiso 0.50 1 d PR . .
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'
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'
H H 0.0000 0.0000 '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'
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 B1 C6 107.5(2) . . ?
N1 B1 C7 107.7(2) . . ?
C6 B1 C7 111.4(2) . . ?
N1 B1 C13 106.4(2) . . ?
C6 B1 C13 113.5(2) . . ?
C7 B1 C13 110.1(2) . . ?
C2 C1 C6 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 123.8(3) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C1 114.6(3) . . ?
C5 C6 B1 122.8(3) . . ?
C1 C6 B1 122.6(3) . . ?
C12 C7 C8 115.1(3) . . ?
C12 C7 B1 123.7(3) . . ?
C8 C7 B1 121.1(3) . . ?
C7 C8 C9 124.0(3) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 122.5(3) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 B1 120.15(15) . . ?
C18 C13 B1 119.69(15) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N1 C19 Fe1 176.5(3) . . ?
N3 C20 C21 122.5(3) . . ?
N3 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C31 C23 C22 116.8(3) . . ?
C31 C23 C24 117.9(3) . . ?
C22 C23 C24 125.3(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C30 C26 C27 116.2(3) . . ?
C30 C26 C25 118.6(3) . . ?
C27 C26 C25 125.2(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N2 C29 C28 123.9(3) . . ?
N2 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
N2 C30 C26 124.6(3) . . ?
N2 C30 C31 115.5(3) . . ?
C26 C30 C31 119.9(3) . . ?
N3 C31 C23 123.2(3) . . ?
N3 C31 C30 116.1(3) . . ?
C23 C31 C30 120.7(3) . . ?
C19 Fe1 C19 90.84(17) . 2_556 ?
C19 Fe1 N3 90.26(11) . . ?
C19 Fe1 N3 95.84(11) 2_556 . ?
C19 Fe1 N3 95.84(11) . 2_556 ?
C19 Fe1 N3 90.26(11) 2_556 2_556 ?
N3 Fe1 N3 171.32(13) . 2_556 ?
C19 Fe1 N2 177.33(11) . 2_556 ?
C19 Fe1 N2 90.10(11) 2_556 2_556 ?
N3 Fe1 N2 92.14(10) . 2_556 ?
N3 Fe1 N2 81.65(10) 2_556 2_556 ?
C19 Fe1 N2 90.10(11) . . ?
C19 Fe1 N2 177.33(11) 2_556 . ?
N3 Fe1 N2 81.65(10) . . ?
N3 Fe1 N2 92.14(10) 2_556 . ?
N2 Fe1 N2 89.06(15) 2_556 . ?
C19 N1 B1 168.7(3) . . ?
C29 N2 C30 116.2(3) . . ?
C29 N2 Fe1 130.9(2) . . ?
C30 N2 Fe1 112.88(18) . . ?
C20 N3 C31 117.9(3) . . ?
C20 N3 Fe1 128.2(2) . . ?
C31 N3 Fe1 113.90(18) . . ?
O1 O1 H1D 81.0 2_656 . ?
O1 O1 H1C 67.9 2_656 . ?
H1D O1 H1C 116.4 . . ?
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
B1 N1 1.578(4) . ?
B1 C6 1.620(4) . ?
B1 C7 1.650(4) . ?
B1 C13 1.677(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.392(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C7 C12 1.380(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N1 1.132(3) . ?
C19 Fe1 1.888(3) . ?
C20 N3 1.342(4) . ?
C20 C21 1.399(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.342(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(4) . ?
C22 H22 0.9300 . ?
C23 C31 1.401(4) . ?
C23 C24 1.414(4) . ?
C24 C25 1.352(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(5) . ?
C25 H25 0.9300 . ?
C26 C30 1.380(4) . ?
C26 C27 1.400(4) . ?
C27 C28 1.358(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(4) . ?
C28 H28 0.9300 . ?
C29 N2 1.314(4) . ?
C29 H29 0.9300 . ?
C30 N2 1.358(4) . ?
C30 C31 1.419(4) . ?
C31 N3 1.346(4) . ?
Fe1 C19 1.888(3) 2_556 ?
Fe1 N3 1.972(2) . ?
Fe1 N3 1.972(2) 2_556 ?
Fe1 N2 1.998(2) 2_556 ?
Fe1 N2 1.998(2) . ?
O1 O1 0.791(8) 2_656 ?
O1 H1D 0.7524 . ?
O1 H1C 0.8792 . ?
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 C1 C2 C3 2.3(5) . . . . ?
C1 C2 C3 C4 -3.3(4) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 B1 175.3(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C6 B1 -176.5(3) . . . . ?
N1 B1 C6 C5 161.7(3) . . . . ?
C7 B1 C6 C5 -80.5(4) . . . . ?
C13 B1 C6 C5 44.4(4) . . . . ?
N1 B1 C6 C1 -22.0(4) . . . . ?
C7 B1 C6 C1 95.8(3) . . . . ?
C13 B1 C6 C1 -139.3(3) . . . . ?
N1 B1 C7 C12 -13.8(4) . . . . ?
C6 B1 C7 C12 -131.5(3) . . . . ?
C13 B1 C7 C12 101.8(3) . . . . ?
N1 B1 C7 C8 168.2(3) . . . . ?
C6 B1 C7 C8 50.6(4) . . . . ?
C13 B1 C7 C8 -76.2(3) . . . . ?
C12 C7 C8 C9 -2.5(4) . . . . ?
B1 C7 C8 C9 175.6(3) . . . . ?
C7 C8 C9 C10 2.6(5) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C8 C7 C12 C11 1.3(4) . . . . ?
B1 C7 C12 C11 -176.7(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
N1 B1 C13 C14 157.16(16) . . . . ?
C6 B1 C13 C14 -84.8(2) . . . . ?
C7 B1 C13 C14 40.8(3) . . . . ?
N1 B1 C13 C18 -27.5(3) . . . . ?
C6 B1 C13 C18 90.5(3) . . . . ?
C7 B1 C13 C18 -143.90(19) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
B1 C13 C14 C15 175.31(19) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
B1 C13 C18 C17 -175.33(19) . . . . ?
N3 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C31 0.4(4) . . . . ?
C21 C22 C23 C24 -177.0(3) . . . . ?
C31 C23 C24 C25 3.4(4) . . . . ?
C22 C23 C24 C25 -179.2(3) . . . . ?
C23 C24 C25 C26 -2.6(5) . . . . ?
C24 C25 C26 C30 0.4(5) . . . . ?
C24 C25 C26 C27 -179.0(3) . . . . ?
C30 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 N2 -0.4(4) . . . . ?
C27 C26 C30 N2 1.5(5) . . . . ?
C25 C26 C30 N2 -177.9(3) . . . . ?
C27 C26 C30 C31 -179.7(3) . . . . ?
C25 C26 C30 C31 0.8(5) . . . . ?
C22 C23 C31 N3 0.1(4) . . . . ?
C24 C23 C31 N3 177.7(3) . . . . ?
C22 C23 C31 C30 -179.7(3) . . . . ?
C24 C23 C31 C30 -2.1(4) . . . . ?
N2 C30 C31 N3 -0.9(4) . . . . ?
C26 C30 C31 N3 -179.8(3) . . . . ?
N2 C30 C31 C23 179.0(3) . . . . ?
C26 C30 C31 C23 0.1(5) . . . . ?
N1 C19 Fe1 C19 131(4) . . . 2_556 ?
N1 C19 Fe1 N3 36(4) . . . . ?
N1 C19 Fe1 N3 -138(4) . . . 2_556 ?
N1 C19 Fe1 N2 -118(4) . . . 2_556 ?
N1 C19 Fe1 N2 -46(4) . . . . ?
Fe1 C19 N1 B1 17(5) . . . . ?
C6 B1 N1 C19 -38.7(15) . . . . ?
C7 B1 N1 C19 -158.8(13) . . . . ?
C13 B1 N1 C19 83.2(14) . . . . ?
C28 C29 N2 C30 1.6(4) . . . . ?
C28 C29 N2 Fe1 179.6(2) . . . . ?
C26 C30 N2 C29 -2.2(5) . . . . ?
C31 C30 N2 C29 179.0(3) . . . . ?
C26 C30 N2 Fe1 179.4(3) . . . . ?
C31 C30 N2 Fe1 0.6(4) . . . . ?
C19 Fe1 N2 C29 -88.0(3) . . . . ?
C19 Fe1 N2 C29 161(2) 2_556 . . . ?
N3 Fe1 N2 C29 -178.2(3) . . . . ?
N3 Fe1 N2 C29 7.8(3) 2_556 . . . ?
N2 Fe1 N2 C29 89.5(3) 2_556 . . . ?
C19 Fe1 N2 C30 90.1(2) . . . . ?
C19 Fe1 N2 C30 -21(3) 2_556 . . . ?
N3 Fe1 N2 C30 -0.2(2) . . . . ?
N3 Fe1 N2 C30 -174.1(2) 2_556 . . . ?
N2 Fe1 N2 C30 -92.5(2) 2_556 . . . ?
C21 C20 N3 C31 0.4(5) . . . . ?
C21 C20 N3 Fe1 178.8(2) . . . . ?
C23 C31 N3 C20 -0.5(4) . . . . ?
C30 C31 N3 C20 179.4(3) . . . . ?
C23 C31 N3 Fe1 -179.1(2) . . . . ?
C30 C31 N3 Fe1 0.8(3) . . . . ?
C19 Fe1 N3 C20 91.2(3) . . . . ?
C19 Fe1 N3 C20 0.3(3) 2_556 . . . ?
N3 Fe1 N3 C20 -134.1(3) 2_556 . . . ?
N2 Fe1 N3 C20 -90.0(3) 2_556 . . . ?
N2 Fe1 N3 C20 -178.8(3) . . . . ?
C19 Fe1 N3 C31 -90.4(2) . . . . ?
C19 Fe1 N3 C31 178.7(2) 2_556 . . . ?
N3 Fe1 N3 C31 44.32(19) 2_556 . . . ?
N2 Fe1 N3 C31 88.4(2) 2_556 . . . ?
N2 Fe1 N3 C31 -0.32(19) . . . . ?
