#------------------------------------------------------------------------------
#$Date: 2019-11-25 03:16:49 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129225.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_4129225
loop_
_publ_author_name
'Reger, Daniel L.'
'Gardinier, James R.'
'Gemmill, William R.'
'Smith, Mark D.'
'Shahin, Ahmed M.'
'Long, Gary J.'
'Rebbouh, Leila'
'Grandjean, Fernande'
_publ_section_title
;
 Formation of third generation poly(pyrazolyl)borate ligands from alkyne
 coupling reactions of Fe[(p-IC6H4)B(3-Rpz)3]2 (R = H, Me; pz =
 pyrazolyl): pathways toward controlling an iron(II) electronic spin-state
 crossover.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2303
_journal_page_last               2316
_journal_paper_doi               10.1021/ja044900h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C52 H48 B2 Fe N12'
_chemical_formula_sum            'C52 H48 B2 Fe N12'
_chemical_formula_weight         918.49
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 120.6730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9570(12)
_cell_length_b                   10.0679(5)
_cell_length_c                   21.0622(10)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      26.056
_cell_measurement_theta_min      2.219
_cell_volume                     4734.2(4)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17665
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0443
_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)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3004
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044900hsi20040819_021033.cif
_cod_data_source_block           jg141am
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129225
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 0.5000 0.18960(4) 0.7500 0.03507(16) Uani 1 2 d S
B1 B 0.42656(12) 0.1860(3) 0.57186(13) 0.0440(7) Uani 1 1 d .
C11 C 0.32604(12) 0.2154(3) 0.56893(13) 0.0691(9) Uani 1 1 d .
H11 H 0.3017 0.2246 0.5181 0.083 Uiso 1 1 calc R
C12 C 0.30668(12) 0.2172(3) 0.61786(14) 0.0801(10) Uani 1 1 d .
H12 H 0.2676 0.2279 0.6076 0.096 Uiso 1 1 calc R
C13 C 0.35756(11) 0.1996(3) 0.68621(12) 0.0554(7) Uani 1 1 d .
C14 C 0.36082(13) 0.1886(3) 0.75898(14) 0.0839(10) Uani 1 1 d .
H14A H 0.4019 0.1805 0.7977 0.126 Uiso 1 1 calc R
H14B H 0.3389 0.1116 0.7589 0.126 Uiso 1 1 calc R
H14C H 0.3437 0.2666 0.7671 0.126 Uiso 1 1 calc R
C21 C 0.48130(13) -0.0322(3) 0.56812(14) 0.0778(10) Uani 1 1 d .
H21 H 0.4651 -0.0388 0.5174 0.093 Uiso 1 1 calc R
C22 C 0.52396(13) -0.1127(3) 0.61888(16) 0.0865(11) Uani 1 1 d .
H22 H 0.5420 -0.1846 0.6102 0.104 Uiso 1 1 calc R
C23 C 0.53523(12) -0.0660(3) 0.68662(14) 0.0620(8) Uani 1 1 d .
C24 C 0.57841(14) -0.1197(3) 0.76185(16) 0.0893(11) Uani 1 1 d .
H24A H 0.5936 -0.0481 0.7968 0.134 Uiso 1 1 calc R
H24B H 0.6110 -0.1627 0.7610 0.134 Uiso 1 1 calc R
H24C H 0.5583 -0.1826 0.7760 0.134 Uiso 1 1 calc R
C31 C 0.49594(12) 0.3732(3) 0.56784(13) 0.0761(10) Uani 1 1 d .
H31 H 0.4860 0.3641 0.5189 0.091 Uiso 1 1 calc R
C32 C 0.53710(14) 0.4592(3) 0.61714(15) 0.0929(12) Uani 1 1 d .
H32 H 0.5597 0.5208 0.6088 0.112 Uiso 1 1 calc R
C33 C 0.53828(14) 0.4358(3) 0.68236(13) 0.0736(9) Uani 1 1 d .
C34 C 0.57641(17) 0.5032(3) 0.75538(15) 0.1101(14) Uani 1 1 d .
H34A H 0.5535 0.5712 0.7617 0.165 Uiso 1 1 calc R
H34B H 0.6107 0.5425 0.7567 0.165 Uiso 1 1 calc R
H34C H 0.5895 0.4392 0.7944 0.165 Uiso 1 1 calc R
C41 C 0.38374(10) 0.1836(3) 0.48256(12) 0.0487(6) Uani 1 1 d .
C42 C 0.35575(11) 0.0668(3) 0.44567(12) 0.0588(7) Uani 1 1 d .
H42 H 0.3622 -0.0101 0.4732 0.071 Uiso 1 1 calc R
C43 C 0.31873(11) 0.0603(3) 0.36976(12) 0.0628(8) Uani 1 1 d .
H43 H 0.3012 -0.0201 0.3474 0.075 Uiso 1 1 calc R
C44 C 0.30776(11) 0.1727(3) 0.32702(12) 0.0579(7) Uani 1 1 d .
C45 C 0.33164(11) 0.2921(3) 0.36258(12) 0.0586(7) Uani 1 1 d .
H45 H 0.3230 0.3700 0.3352 0.070 Uiso 1 1 calc R
C46 C 0.36832(11) 0.2963(3) 0.43875(12) 0.0535(7) Uani 1 1 d .
H46 H 0.3832 0.3780 0.4614 0.064 Uiso 1 1 calc R
C47 C 0.27242(12) 0.1657(3) 0.24729(13) 0.0651(8) Uani 1 1 d .
C48 C 0.24417(13) 0.1596(3) 0.18224(14) 0.0662(8) Uani 1 1 d .
C49 C 0.21026(14) 0.1504(3) 0.10297(13) 0.0660(8) Uani 1 1 d .
C50 C 0.15055(16) 0.1827(3) 0.06392(16) 0.1004(12) Uani 1 1 d .
H50 H 0.1319 0.2127 0.0889 0.120 Uiso 1 1 calc R
C51 C 0.1180(2) 0.1713(4) -0.0115(2) 0.1334(19) Uani 1 1 d .
H51 H 0.0776 0.1940 -0.0372 0.160 Uiso 1 1 calc R
C52 C 0.1442(3) 0.1277(5) -0.04836(19) 0.143(2) Uani 1 1 d .
H52 H 0.1221 0.1214 -0.0996 0.172 Uiso 1 1 calc R
C53 C 0.2031(3) 0.0925(5) -0.0113(2) 0.158(2) Uani 1 1 d .
H53 H 0.2209 0.0607 -0.0369 0.189 Uiso 1 1 calc R
C54 C 0.23641(18) 0.1044(4) 0.06517(17) 0.1179(15) Uani 1 1 d .
H54 H 0.2767 0.0809 0.0906 0.142 Uiso 1 1 calc R
N11 N 0.40517(8) 0.18921(18) 0.67862(9) 0.0418(5) Uani 1 1 d .
N12 N 0.38510(8) 0.19857(18) 0.60475(9) 0.0400(5) Uani 1 1 d .
N21 N 0.50062(8) 0.03895(19) 0.67670(9) 0.0469(5) Uani 1 1 d .
N22 N 0.46582(8) 0.0589(2) 0.60189(9) 0.0476(5) Uani 1 1 d .
N31 N 0.49925(10) 0.34093(19) 0.67320(9) 0.0529(6) Uani 1 1 d .
N32 N 0.47187(9) 0.30338(19) 0.60024(9) 0.0498(5) 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
N11 Fe1 N11 179.79(10) . 2_656
N11 Fe1 N21 94.33(7) . 2_656
N11 Fe1 N21 85.52(7) 2_656 2_656
N11 Fe1 N21 85.52(7) . .
N11 Fe1 N21 94.33(7) 2_656 .
N21 Fe1 N21 91.32(10) 2_656 .
N11 Fe1 N31 95.34(7) . 2_656
N11 Fe1 N31 84.81(7) 2_656 2_656
N21 Fe1 N31 87.81(7) 2_656 2_656
N21 Fe1 N31 178.81(7) . 2_656
N11 Fe1 N31 84.81(7) . .
N11 Fe1 N31 95.34(7) 2_656 .
N21 Fe1 N31 178.81(7) 2_656 .
N21 Fe1 N31 87.81(7) . .
N31 Fe1 N31 93.08(10) 2_656 .
N12 B1 N22 110.19(19) . .
N12 B1 N32 109.05(19) . .
N22 B1 N32 104.98(19) . .
N12 B1 C41 107.27(19) . .
N22 B1 C41 112.21(19) . .
N32 B1 C41 113.1(2) . .
N12 C11 C12 109.7(2) . .
N12 C11 H11 125.2 . .
C12 C11 H11 125.2 . .
C11 C12 C13 105.2(2) . .
C11 C12 H12 127.4 . .
C13 C12 H12 127.4 . .
N11 C13 C12 109.8(2) . .
N11 C13 C14 123.2(2) . .
C12 C13 C14 127.0(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N22 C21 C22 109.7(2) . .
N22 C21 H21 125.1 . .
C22 C21 H21 125.1 . .
C21 C22 C23 105.6(2) . .
C21 C22 H22 127.2 . .
C23 C22 H22 127.2 . .
N21 C23 C22 109.7(2) . .
N21 C23 C24 122.1(2) . .
C22 C23 C24 128.2(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N32 C31 C32 109.6(2) . .
N32 C31 H31 125.2 . .
C32 C31 H31 125.2 . .
C31 C32 C33 105.2(2) . .
C31 C32 H32 127.4 . .
C33 C32 H32 127.4 . .
N31 C33 C32 110.5(2) . .
N31 C33 C34 121.9(2) . .
C32 C33 C34 127.7(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C46 C41 C42 115.4(2) . .
C46 C41 B1 123.5(2) . .
C42 C41 B1 120.8(2) . .
C43 C42 C41 122.8(3) . .
C43 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
C44 C43 C42 120.3(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 118.2(2) . .
C43 C44 C47 120.9(3) . .
C45 C44 C47 120.9(3) . .
C44 C45 C46 120.4(2) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C41 C46 C45 122.6(2) . .
C41 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C48 C47 C44 179.2(3) . .
C47 C48 C49 179.1(3) . .
C54 C49 C50 118.5(3) . .
C54 C49 C48 120.5(3) . .
C50 C49 C48 121.0(3) . .
C51 C50 C49 120.9(4) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C52 C51 C50 120.2(4) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 120.4(4) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C52 C53 C54 119.7(5) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C49 C54 C53 120.3(4) . .
C49 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C13 N11 N12 107.05(18) . .
C13 N11 Fe1 136.50(15) . .
N12 N11 Fe1 115.75(14) . .
C11 N12 N11 108.29(19) . .
C11 N12 B1 128.14(19) . .
N11 N12 B1 123.54(17) . .
C23 N21 N22 106.99(18) . .
C23 N21 Fe1 133.77(15) . .
N22 N21 Fe1 118.32(14) . .
C21 N22 N21 108.0(2) . .
C21 N22 B1 131.2(2) . .
N21 N22 B1 119.89(17) . .
C33 N31 N32 106.26(19) . .
C33 N31 Fe1 131.63(16) . .
N32 N31 Fe1 115.68(14) . .
C31 N32 N31 108.4(2) . .
C31 N32 B1 131.5(2) . .
N31 N32 B1 119.75(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 2.1316(18) .
Fe1 N11 2.1316(18) 2_656
Fe1 N21 2.1701(18) 2_656
Fe1 N21 2.1701(18) .
Fe1 N31 2.2151(19) 2_656
Fe1 N31 2.2151(19) .
B1 N12 1.554(3) .
B1 N22 1.555(3) .
B1 N32 1.556(3) .
B1 C41 1.625(3) .
C11 N12 1.330(3) .
C11 C12 1.358(4) .
C11 H11 0.9300 .
C12 C13 1.381(3) .
C12 H12 0.9300 .
C13 N11 1.329(3) .
C13 C14 1.495(3) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C21 N22 1.342(3) .
C21 C22 1.349(4) .
C21 H21 0.9300 .
C22 C23 1.384(3) .
C22 H22 0.9300 .
C23 N21 1.333(3) .
C23 C24 1.499(3) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C31 N32 1.336(3) .
C31 C32 1.356(4) .
C31 H31 0.9300 .
C32 C33 1.379(4) .
C32 H32 0.9300 .
C33 N31 1.333(3) .
C33 C34 1.501(3) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C41 C46 1.387(3) .
C41 C42 1.392(3) .
C42 C43 1.384(3) .
C42 H42 0.9300 .
C43 C44 1.382(4) .
C43 H43 0.9300 .
C44 C45 1.385(3) .
C44 C47 1.447(3) .
C45 C46 1.387(3) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.181(3) .
C48 C49 1.439(3) .
C49 C54 1.364(4) .
C49 C50 1.373(4) .
C50 C51 1.372(4) .
C50 H50 0.9300 .
C51 C52 1.340(7) .
C51 H51 0.9300 .
C52 C53 1.360(7) .
C52 H52 0.9300 .
C53 C54 1.390(4) .
C53 H53 0.9300 .
C54 H54 0.9300 .
N11 N12 1.369(2) .
N21 N22 1.374(2) .
N31 N32 1.377(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_publ_flag
N12 C11 C12 C13 -0.3(4) . ?
C11 C12 C13 N11 0.6(4) . ?
C11 C12 C13 C14 -177.4(3) . ?
N22 C21 C22 C23 -0.9(4) . ?
C21 C22 C23 N21 -0.1(4) . ?
C21 C22 C23 C24 179.4(3) . ?
N32 C31 C32 C33 1.7(4) . ?
C31 C32 C33 N31 -0.6(4) . ?
C31 C32 C33 C34 179.6(4) . ?
N12 B1 C41 C46 92.5(3) . ?
N22 B1 C41 C46 -146.3(2) . ?
N32 B1 C41 C46 -27.8(3) . ?
N12 B1 C41 C42 -81.8(3) . ?
N22 B1 C41 C42 39.4(3) . ?
N32 B1 C41 C42 157.9(2) . ?
C46 C41 C42 C43 5.0(4) . ?
B1 C41 C42 C43 179.7(2) . ?
C41 C42 C43 C44 -0.4(4) . ?
C42 C43 C44 C45 -4.0(4) . ?
C42 C43 C44 C47 175.9(2) . ?
C43 C44 C45 C46 3.6(4) . ?
C47 C44 C45 C46 -176.2(2) . ?
C42 C41 C46 C45 -5.4(4) . ?
B1 C41 C46 C45 -179.9(2) . ?
C44 C45 C46 C41 1.2(4) . ?
C54 C49 C50 C51 -1.1(5) . ?
C48 C49 C50 C51 -178.7(3) . ?
C49 C50 C51 C52 0.3(7) . ?
C50 C51 C52 C53 0.9(8) . ?
C51 C52 C53 C54 -1.2(8) . ?
C50 C49 C54 C53 0.8(6) . ?
C48 C49 C54 C53 178.4(4) . ?
C52 C53 C54 C49 0.4(8) . ?
C12 C13 N11 N12 -0.7(3) . ?
C14 C13 N11 N12 177.5(2) . ?
C12 C13 N11 Fe1 168.9(2) . ?
C14 C13 N11 Fe1 -13.0(4) . ?
N21 Fe1 N11 C13 51.2(2) 2_656 ?
N21 Fe1 N11 C13 142.2(2) . ?
N31 Fe1 N11 C13 -37.0(2) 2_656 ?
N31 Fe1 N11 C13 -129.6(2) . ?
N21 Fe1 N11 N12 -139.92(14) 2_656 ?
N21 Fe1 N11 N12 -48.94(14) . ?
N31 Fe1 N11 N12 131.88(14) 2_656 ?
N31 Fe1 N11 N12 39.26(14) . ?
C12 C11 N12 N11 -0.1(3) . ?
C12 C11 N12 B1 178.0(3) . ?
C13 N11 N12 C11 0.5(3) . ?
Fe1 N11 N12 C11 -171.56(17) . y
C13 N11 N12 B1 -177.7(2) . ?
Fe1 N11 N12 B1 10.3(3) . ?
N22 B1 N12 C11 -127.5(3) . ?
N32 B1 N12 C11 117.8(3) . ?
C41 B1 N12 C11 -5.1(3) . ?
N22 B1 N12 N11 50.3(3) . ?
N32 B1 N12 N11 -64.5(3) . ?
C41 B1 N12 N11 172.68(18) . ?
C22 C23 N21 N22 1.1(3) . ?
C24 C23 N21 N22 -178.5(3) . ?
C22 C23 N21 Fe1 -167.3(2) . ?
C24 C23 N21 Fe1 13.1(4) . ?
N11 Fe1 N21 C23 -147.4(3) . ?
N11 Fe1 N21 C23 32.4(3) 2_656 ?
N21 Fe1 N21 C23 -53.2(2) 2_656 ?
N31 Fe1 N21 C23 127.6(3) . ?
N11 Fe1 N21 N22 45.18(16) . ?
N11 Fe1 N21 N22 -134.97(16) 2_656 ?
N21 Fe1 N21 N22 139.42(19) 2_656 ?
N31 Fe1 N21 N22 -39.78(16) . ?
C22 C21 N22 N21 1.6(3) . ?
C22 C21 N22 B1 169.9(3) . ?
C23 N21 N22 C21 -1.7(3) . ?
Fe1 N21 N22 C21 168.83(19) . y
C23 N21 N22 B1 -171.5(2) . ?
Fe1 N21 N22 B1 -1.0(3) . ?
N12 B1 N22 C21 138.3(3) . ?
N32 B1 N22 C21 -104.4(3) . ?
C41 B1 N22 C21 18.8(4) . ?
N12 B1 N22 N21 -54.6(3) . ?
N32 B1 N22 N21 62.7(3) . ?
C41 B1 N22 N21 -174.0(2) . ?
C32 C33 N31 N32 -0.6(3) . ?
C34 C33 N31 N32 179.2(3) . ?
C32 C33 N31 Fe1 149.1(2) . ?
C34 C33 N31 Fe1 -31.2(5) . ?
N11 Fe1 N31 C33 156.5(3) . ?
N11 Fe1 N31 C33 -23.7(3) 2_656 ?
N21 Fe1 N31 C33 -117.8(3) . ?
N31 Fe1 N31 C33 61.4(3) 2_656 ?
N11 Fe1 N31 N32 -56.04(17) . ?
N11 Fe1 N31 N32 123.81(17) 2_656 ?
N21 Fe1 N31 N32 29.66(17) . ?
N31 Fe1 N31 N32 -151.1(2) 2_656 ?
C32 C31 N32 N31 -2.1(4) . ?
C32 C31 N32 B1 -175.0(3) . ?
C33 N31 N32 C31 1.7(3) . ?
Fe1 N31 N32 C31 -153.58(19) . y
C33 N31 N32 B1 175.6(2) . ?
Fe1 N31 N32 B1 20.3(3) . ?
N12 B1 N32 C31 -144.9(3) . ?
N22 B1 N32 C31 97.1(3) . ?
C41 B1 N32 C31 -25.6(4) . ?
N12 B1 N32 N31 42.9(3) . ?
N22 B1 N32 N31 -75.2(3) . ?
C41 B1 N32 N31 162.1(2) . ?
