#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:28:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180183 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107954.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_7107954
loop_
_publ_author_name
'Chengzhong Cui'
'Roger A. Lalancette'
'Frieder Jakle'
_publ_section_title
;
 The elusive tripodal tris(2-pyridyl)borate ligand: a strongly
 coordinating tetraarylborate
;
_journal_name_full               Chem.Commun.
_journal_page_first              6930
_journal_paper_doi               10.1039/c2cc33059h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C50 H50 B2 Fe N6, C7 H8'
_chemical_formula_sum            'C57 H58 B2 Fe N6'
_chemical_formula_weight         904.56
_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                 105.384(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0553(2)
_cell_length_b                   10.0207(1)
_cell_length_c                   26.1009(4)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.66
_cell_measurement_theta_min      3.51
_cell_volume                     4553.15(10)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17098
_diffrn_reflns_theta_full        67.27
_diffrn_reflns_theta_max         67.27
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.05
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+3.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                3630
_reflns_number_total             3964
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc33059h.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        4553.1(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107954
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
Fe1 Fe 0.2500 0.2500 0.0000 0.01230(11) Uani 1 2 d S
B1 B 0.29574(11) 0.25467(17) 0.12453(7) 0.0156(4) Uani 1 1 d .
N1 N 0.32916(7) 0.13486(13) 0.04708(5) 0.0147(3) Uani 1 1 d .
N2 N 0.29132(7) 0.40699(13) 0.04529(5) 0.0148(3) Uani 1 1 d .
N3 N 0.17893(7) 0.21340(13) 0.04391(5) 0.0146(3) Uani 1 1 d .
C1 C 0.34755(9) 0.14898(15) 0.10092(6) 0.0155(3) Uani 1 1 d .
C2 C 0.41202(9) 0.08005(17) 0.13131(6) 0.0195(4) Uani 1 1 d .
H2 H 0.4278 0.0941 0.1686 0.023 Uiso 1 1 calc R
C3 C 0.45325(9) -0.00744(17) 0.10872(7) 0.0215(4) Uani 1 1 d .
H3 H 0.4958 -0.0550 0.1301 0.026 Uiso 1 1 calc R
C4 C 0.43113(9) -0.02437(16) 0.05399(7) 0.0199(4) Uani 1 1 d .
H4 H 0.4573 -0.0852 0.0370 0.024 Uiso 1 1 calc R
C5 C 0.37003(9) 0.04969(15) 0.02501(6) 0.0176(3) Uani 1 1 d .
H5 H 0.3558 0.0405 -0.0126 0.021 Uiso 1 1 calc R
C6 C 0.31524(9) 0.39632(16) 0.09933(6) 0.0157(3) Uani 1 1 d .
C7 C 0.35661(9) 0.50250(16) 0.12821(7) 0.0192(3) Uani 1 1 d .
H7 H 0.3768 0.4933 0.1655 0.023 Uiso 1 1 calc R
C8 C 0.36899(9) 0.61990(17) 0.10427(7) 0.0209(4) Uani 1 1 d .
H8 H 0.3969 0.6911 0.1246 0.025 Uiso 1 1 calc R
C9 C 0.33971(9) 0.63163(16) 0.04963(7) 0.0200(4) Uani 1 1 d .
H9 H 0.3451 0.7122 0.0318 0.024 Uiso 1 1 calc R
C10 C 0.30261(9) 0.52299(16) 0.02202(6) 0.0178(3) Uani 1 1 d .
H10 H 0.2839 0.5300 -0.0155 0.021 Uiso 1 1 calc R
C11 C 0.20426(9) 0.22457(15) 0.09770(6) 0.0149(3) Uani 1 1 d .
C12 C 0.15070(9) 0.21056(16) 0.12780(6) 0.0177(3) Uani 1 1 d .
H12 H 0.1675 0.2201 0.1653 0.021 Uiso 1 1 calc R
C13 C 0.07428(9) 0.18328(16) 0.10419(7) 0.0191(4) Uani 1 1 d .
H13 H 0.0386 0.1756 0.1250 0.023 Uiso 1 1 calc R
C14 C 0.05060(9) 0.16730(16) 0.04947(7) 0.0195(4) Uani 1 1 d .
H14 H -0.0012 0.1457 0.0321 0.023 Uiso 1 1 calc R
C15 C 0.10411(9) 0.18362(15) 0.02102(6) 0.0169(3) Uani 1 1 d .
H15 H 0.0879 0.1736 -0.0165 0.020 Uiso 1 1 calc R
C16 C 0.31047(9) 0.25381(15) 0.18905(7) 0.0156(3) Uani 1 1 d .
C17 C 0.33116(9) 0.13966(16) 0.22066(6) 0.0175(3) Uani 1 1 d .
H17 H 0.3389 0.0586 0.2039 0.021 Uiso 1 1 calc R
C18 C 0.34100(9) 0.13930(16) 0.27554(6) 0.0178(3) Uani 1 1 d .
H18 H 0.3565 0.0593 0.2949 0.021 Uiso 1 1 calc R
C19 C 0.32867(10) 0.25327(15) 0.30252(7) 0.0166(4) Uani 1 1 d .
C20 C 0.30269(9) 0.36549(16) 0.27123(6) 0.0182(3) Uani 1 1 d .
H20 H 0.2909 0.4443 0.2877 0.022 Uiso 1 1 calc R
C21 C 0.29365(9) 0.36518(16) 0.21676(6) 0.0180(3) Uani 1 1 d .
H21 H 0.2752 0.4439 0.1973 0.022 Uiso 1 1 calc R
C22 C 0.34554(11) 0.26061(15) 0.36325(7) 0.0203(4) Uani 1 1 d .
C23 C 0.42465(11) 0.32689(19) 0.38481(7) 0.0308(4) Uani 1 1 d .
H23A H 0.4248 0.4141 0.3678 0.046 Uiso 1 1 calc R
H23C H 0.4644 0.2701 0.3770 0.046 Uiso 1 1 calc R
H23B H 0.4350 0.3387 0.4233 0.046 Uiso 1 1 calc R
C24 C 0.28377(12) 0.34388(19) 0.37933(7) 0.0306(4) Uani 1 1 d .
H24A H 0.2327 0.3098 0.3610 0.046 Uiso 1 1 calc R
H24B H 0.2880 0.4373 0.3694 0.046 Uiso 1 1 calc R
H24C H 0.2912 0.3375 0.4178 0.046 Uiso 1 1 calc R
C25 C 0.34763(11) 0.12260(17) 0.38902(7) 0.0246(4) Uani 1 1 d .
H25C H 0.3591 0.1326 0.4277 0.037 Uiso 1 1 calc R
H25B H 0.3875 0.0680 0.3801 0.037 Uiso 1 1 calc R
H25A H 0.2976 0.0790 0.3757 0.037 Uiso 1 1 calc R
C26 C 0.0000 0.3551(3) 0.2500 0.0283(6) Uani 1 2 d S
H26 H 0.0000 0.4499 0.2500 0.034 Uiso 1 2 calc SR
C27 C 0.06368(11) 0.28538(19) 0.24457(7) 0.0271(4) Uani 1 1 d .
H27 H 0.1078 0.3324 0.2412 0.033 Uiso 1 1 calc R
C28 C 0.06313(10) 0.14713(18) 0.24408(7) 0.0237(4) Uani 1 1 d .
H28 H 0.1068 0.1005 0.2396 0.028 Uiso 1 1 calc R
C29 C 0.0000 0.0749(2) 0.2500 0.0211(5) Uani 1 2 d S
C30 C 0.0000 -0.0759(3) 0.2500 0.0295(6) Uani 1 2 d S
H30A H 0.0346 -0.1085 0.2295 0.044 Uiso 0.50 1 calc PR
H30B H -0.0522 -0.1085 0.2339 0.044 Uiso 0.50 1 calc PR
H30C H 0.0175 -0.1085 0.2866 0.044 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N3 Fe1 N3 180.0 7 .
N3 Fe1 N1 89.73(5) 7 .
N3 Fe1 N1 90.27(5) . .
N3 Fe1 N1 90.27(5) 7 7
N3 Fe1 N1 89.73(5) . 7
N1 Fe1 N1 180.0 . 7
N3 Fe1 N2 89.94(5) 7 .
N3 Fe1 N2 90.06(5) . .
N1 Fe1 N2 89.82(5) . .
N1 Fe1 N2 90.18(5) 7 .
N3 Fe1 N2 90.06(5) 7 7
N3 Fe1 N2 89.94(5) . 7
N1 Fe1 N2 90.18(5) . 7
N1 Fe1 N2 89.82(5) 7 7
N2 Fe1 N2 180.0 . 7
C16 B1 C1 115.56(13) . .
C16 B1 C6 115.09(13) . .
C1 B1 C6 101.76(13) . .
C16 B1 C11 107.99(13) . .
C1 B1 C11 109.33(13) . .
C6 B1 C11 106.64(13) . .
C5 N1 C1 119.56(13) . .
C5 N1 Fe1 119.13(11) . .
C1 N1 Fe1 121.04(10) . .
C10 N2 C6 119.17(13) . .
C10 N2 Fe1 119.35(11) . .
C6 N2 Fe1 121.18(10) . .
C15 N3 C11 119.67(14) . .
C15 N3 Fe1 120.74(11) . .
C11 N3 Fe1 119.52(10) . .
N1 C1 C2 118.04(14) . .
N1 C1 B1 116.61(13) . .
C2 C1 B1 125.19(14) . .
C3 C2 C1 122.13(15) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 118.49(15) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 117.98(15) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N1 C5 C4 123.64(15) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C7 118.30(14) . .
N2 C6 B1 116.04(13) . .
C7 C6 B1 125.59(14) . .
C8 C7 C6 122.16(15) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C9 118.35(15) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 118.06(15) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
N2 C10 C9 123.71(15) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 C12 118.41(14) . .
N3 C11 B1 118.67(14) . .
C12 C11 B1 122.92(14) . .
C13 C12 C11 121.63(15) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 118.75(15) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C15 C14 C13 118.25(15) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
N3 C15 C14 123.23(15) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C17 C16 C21 113.89(15) . .
C17 C16 B1 123.78(13) . .
C21 C16 B1 121.86(14) . .
C18 C17 C16 123.20(15) . .
C18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C19 C18 C17 121.59(15) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 116.06(15) . .
C18 C19 C22 123.24(14) . .
C20 C19 C22 120.64(14) . .
C21 C20 C19 121.85(15) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C16 123.11(15) . .
C20 C21 H21 118.4 . .
C16 C21 H21 118.4 . .
C25 C22 C19 112.64(13) . .
C25 C22 C24 107.74(15) . .
C19 C22 C24 110.39(14) . .
C25 C22 C23 108.42(15) . .
C19 C22 C23 107.99(14) . .
C24 C22 C23 109.62(15) . .
C22 C23 H23A 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
H23C C23 H23B 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25C 109.5 . .
C22 C25 H25B 109.5 . .
H25C C25 H25B 109.5 . .
C22 C25 H25A 109.5 . .
H25C C25 H25A 109.5 . .
H25B C25 H25A 109.5 . .
C27 C26 C27 119.4(2) 2 .
C27 C26 H26 120.3 2 .
C27 C26 H26 120.3 . .
C26 C27 C28 120.10(18) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 121.50(17) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C28 C29 C28 117.4(2) 2 .
C28 C29 C30 121.29(11) 2 .
C28 C29 C30 121.29(11) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.9685(13) 7
Fe1 N3 1.9685(13) .
Fe1 N1 1.9880(13) .
Fe1 N1 1.9881(13) 7
Fe1 N2 1.9902(13) .
Fe1 N2 1.9903(13) 7
B1 C16 1.634(2) .
B1 C1 1.638(2) .
B1 C6 1.641(2) .
B1 C11 1.642(2) .
N1 C5 1.353(2) .
N1 C1 1.363(2) .
N2 C10 1.352(2) .
N2 C6 1.365(2) .
N3 C15 1.357(2) .
N3 C11 1.361(2) .
C1 C2 1.404(2) .
C2 C3 1.379(2) .
C2 H2 0.9500 .
C3 C4 1.388(2) .
C3 H3 0.9500 .
C4 C5 1.377(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.400(2) .
C7 C8 1.378(2) .
C7 H7 0.9500 .
C8 C9 1.388(2) .
C8 H8 0.9500 .
C9 C10 1.377(2) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.405(2) .
C12 C13 1.381(2) .
C12 H12 0.9500 .
C13 C14 1.387(2) .
C13 H13 0.9500 .
C14 C15 1.376(2) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.402(2) .
C16 C21 1.406(2) .
C17 C18 1.396(2) .
C17 H17 0.9500 .
C18 C19 1.390(2) .
C18 H18 0.9500 .
C19 C20 1.396(2) .
C19 C22 1.534(2) .
C20 C21 1.387(2) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C25 1.534(2) .
C22 C24 1.538(3) .
C22 C23 1.540(3) .
C23 H23A 0.9800 .
C23 H23C 0.9800 .
C23 H23B 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25C 0.9800 .
C25 H25B 0.9800 .
C25 H25A 0.9800 .
C26 C27 1.384(2) 2
C26 C27 1.384(2) .
C26 H26 0.9500 .
C27 C28 1.385(3) .
C27 H27 0.9500 .
C28 C29 1.393(2) .
C28 H28 0.9500 .
C29 C28 1.393(2) 2
C29 C30 1.511(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
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_4
N3 Fe1 N1 C5 -42.74(12) 7 .
N3 Fe1 N1 C5 137.26(12) . .
N1 Fe1 N1 C5 21(6) 7 .
N2 Fe1 N1 C5 -132.69(12) . .
N2 Fe1 N1 C5 47.31(12) 7 .
N3 Fe1 N1 C1 131.28(12) 7 .
N3 Fe1 N1 C1 -48.72(12) . .
N1 Fe1 N1 C1 -165(6) 7 .
N2 Fe1 N1 C1 41.34(12) . .
N2 Fe1 N1 C1 -138.66(12) 7 .
N3 Fe1 N2 C10 44.60(12) 7 .
N3 Fe1 N2 C10 -135.40(12) . .
N1 Fe1 N2 C10 134.33(12) . .
N1 Fe1 N2 C10 -45.67(12) 7 .
N2 Fe1 N2 C10 -32(10) 7 .
N3 Fe1 N2 C6 -129.14(12) 7 .
N3 Fe1 N2 C6 50.86(12) . .
N1 Fe1 N2 C6 -39.42(12) . .
N1 Fe1 N2 C6 140.59(12) 7 .
N2 Fe1 N2 C6 154(10) 7 .
N3 Fe1 N3 C15 -150(12) 7 .
N1 Fe1 N3 C15 -135.24(12) . .
N1 Fe1 N3 C15 44.76(12) 7 .
N2 Fe1 N3 C15 134.94(12) . .
N2 Fe1 N3 C15 -45.06(12) 7 .
N3 Fe1 N3 C11 34(12) 7 .
N1 Fe1 N3 C11 48.02(12) . .
N1 Fe1 N3 C11 -131.98(12) 7 .
N2 Fe1 N3 C11 -41.80(12) . .
N2 Fe1 N3 C11 138.20(12) 7 .
C5 N1 C1 C2 4.0(2) . .
Fe1 N1 C1 C2 -169.96(11) . .
C5 N1 C1 B1 179.61(13) . .
Fe1 N1 C1 B1 5.62(18) . .
C16 B1 C1 N1 171.41(13) . .
C6 B1 C1 N1 -63.16(16) . .
C11 B1 C1 N1 49.36(18) . .
C16 B1 C1 C2 -13.4(2) . .
C6 B1 C1 C2 112.06(17) . .
C11 B1 C1 C2 -135.42(16) . .
N1 C1 C2 C3 -4.6(2) . .
B1 C1 C2 C3 -179.78(15) . .
C1 C2 C3 C4 1.8(3) . .
C2 C3 C4 C5 1.4(2) . .
C1 N1 C5 C4 -0.8(2) . .
Fe1 N1 C5 C4 173.26(12) . .
C3 C4 C5 N1 -2.0(2) . .
C10 N2 C6 C7 -5.5(2) . .
Fe1 N2 C6 C7 168.29(11) . .
C10 N2 C6 B1 177.25(14) . .
Fe1 N2 C6 B1 -9.00(18) . .
C16 B1 C6 N2 -169.26(13) . .
C1 B1 C6 N2 65.00(16) . .
C11 B1 C6 N2 -49.53(17) . .
C16 B1 C6 C7 13.7(2) . .
C1 B1 C6 C7 -112.07(17) . .
C11 B1 C6 C7 133.39(16) . .
N2 C6 C7 C8 4.7(2) . .
B1 C6 C7 C8 -178.33(15) . .
C6 C7 C8 C9 -0.5(2) . .
C7 C8 C9 C10 -2.7(2) . .
C6 N2 C10 C9 2.4(2) . .
Fe1 N2 C10 C9 -171.51(12) . .
C8 C9 C10 N2 1.8(2) . .
C15 N3 C11 C12 -2.8(2) . .
Fe1 N3 C11 C12 173.96(11) . .
C15 N3 C11 B1 177.56(13) . .
Fe1 N3 C11 B1 -5.67(18) . .
C16 B1 C11 N3 -176.59(13) . .
C1 B1 C11 N3 -50.10(18) . .
C6 B1 C11 N3 59.19(17) . .
C16 B1 C11 C12 3.8(2) . .
C1 B1 C11 C12 130.29(16) . .
C6 B1 C11 C12 -120.43(16) . .
N3 C11 C12 C13 1.4(2) . .
B1 C11 C12 C13 -179.02(14) . .
C11 C12 C13 C14 1.1(2) . .
C12 C13 C14 C15 -2.0(2) . .
C11 N3 C15 C14 1.9(2) . .
Fe1 N3 C15 C14 -174.83(12) . .
C13 C14 C15 N3 0.6(2) . .
C1 B1 C16 C17 -32.0(2) . .
C6 B1 C16 C17 -150.28(15) . .
C11 B1 C16 C17 90.74(18) . .
C1 B1 C16 C21 156.35(15) . .
C6 B1 C16 C21 38.1(2) . .
C11 B1 C16 C21 -80.89(17) . .
C21 C16 C17 C18 -5.5(2) . .
B1 C16 C17 C18 -177.73(15) . .
C16 C17 C18 C19 1.8(2) . .
C17 C18 C19 C20 2.8(2) . .
C17 C18 C19 C22 -174.49(15) . .
C18 C19 C20 C21 -3.3(2) . .
C22 C19 C20 C21 174.04(15) . .
C19 C20 C21 C16 -0.7(3) . .
C17 C16 C21 C20 5.0(2) . .
B1 C16 C21 C20 177.36(15) . .
C18 C19 C22 C25 -21.6(2) . .
C20 C19 C22 C25 161.28(16) . .
C18 C19 C22 C24 -142.05(17) . .
C20 C19 C22 C24 40.8(2) . .
C18 C19 C22 C23 98.12(18) . .
C20 C19 C22 C23 -79.02(19) . .
C27 C26 C27 C28 0.62(12) 2 .
C26 C27 C28 C29 -1.3(2) . .
C27 C28 C29 C28 0.64(12) . 2
C27 C28 C29 C30 -179.36(12) . .
