#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300821.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_4300821
loop_
_publ_author_name
'Daniel L. Reger'
'James R. Gardinier'
'Mark D. Smith'
'Ahmed M. Shahin'
'Gary J. Long'
'Leila Rebbouh'
'Fernande Grandjean'
_publ_contact_author_address
;

Department of Chemistry and Biochemistry

University of South Carolina

Columbia, South Carolina 29208

USA

;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;

Polymorphism in Fe[(p-IC6H4)B(3-Mepz)3]2 (pz = Pyrazolyl): Impact of

Supramolecular Structure on an Iron(II) Electronic Spin-State Crossover

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1852
_journal_page_last               1866
_journal_paper_doi               10.1021/ic048406q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H38 B2 Fe I2 N12'
_chemical_formula_weight         970.05
_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                 102.9270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0501(5)
_cell_length_b                   15.7119(7)
_cell_length_c                   11.8054(5)
_cell_measurement_temperature    294(1)
_cell_volume                     1997.68(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18284
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.7186
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0366
_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)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3268
_reflns_number_total             4099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048406qsi20041223_112656_3.cif
_cod_data_source_block           form2_294K
_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      'P 21/c'
_cod_database_code               4300821
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 0.5000 0.5000 0.0000 0.03681(13) Uani 1 2 d S . .
I1 I -0.12499(9) 0.09313(6) 0.11543(9) 0.0877(2) Uani 0.50 1 d P . .
I2 I -0.10177(10) 0.06422(7) 0.07102(10) 0.1373(5) Uani 0.50 1 d P . .
B1 B 0.2824(2) 0.37194(16) 0.0332(2) 0.0418(5) Uani 1 1 d . . .
C1 C 0.1827(2) 0.29976(14) 0.04706(18) 0.0469(5) Uani 1 1 d . . .
C2 C 0.0789(3) 0.28009(18) -0.0401(2) 0.0662(7) Uani 1 1 d . . .
H2 H 0.0640 0.3114 -0.1086 0.077(9) Uiso 1 1 calc R . .
C3 C -0.0025(3) 0.2161(2) -0.0286(3) 0.0850(10) Uani 1 1 d . . .
H3 H -0.0716 0.2055 -0.0882 0.081(9) Uiso 1 1 calc R . .
C4 C 0.0181(3) 0.1682(2) 0.0700(3) 0.0772(9) Uani 1 1 d . . .
C5 C 0.1234(2) 0.18084(18) 0.1557(2) 0.0643(7) Uani 1 1 d . . .
H5 H 0.1403 0.1461 0.2212 0.064(7) Uiso 1 1 calc R . .
C6 C 0.2037(2) 0.24574(15) 0.1436(2) 0.0528(6) Uani 1 1 d . . .
H6 H 0.2748 0.2538 0.2020 0.049(6) Uiso 1 1 calc R . .
C11 C 0.3943(2) 0.24417(14) -0.0424(2) 0.0545(6) Uani 1 1 d . . .
H11 H 0.3371 0.2024 -0.0347 0.055(7) Uiso 1 1 calc R . .
C12 C 0.4977(3) 0.23089(15) -0.0827(2) 0.0609(7) Uani 1 1 d . . .
H12 H 0.5253 0.1796 -0.1072 0.065(7) Uiso 1 1 calc R . .
C13 C 0.5543(2) 0.31032(14) -0.0798(2) 0.0504(5) Uani 1 1 d . . .
C14 C 0.6720(3) 0.33227(19) -0.1156(3) 0.0731(8) Uani 1 1 d . . .
H14A H 0.7383 0.2972 -0.0737 0.128(14) Uiso 1 1 calc R . .
H14B H 0.6917 0.3911 -0.0986 0.084(9) Uiso 1 1 calc R . .
H14C H 0.6617 0.3226 -0.1975 0.136(16) Uiso 1 1 calc R . .
C21 C 0.2993(2) 0.42269(15) 0.2497(2) 0.0508(5) Uani 1 1 d . . .
H21 H 0.2280 0.3969 0.2631 0.072(8) Uiso 1 1 calc R . .
C22 C 0.3769(2) 0.47378(16) 0.32574(19) 0.0537(6) Uani 1 1 d . . .
H22 H 0.3702 0.4891 0.4002 0.062(7) Uiso 1 1 calc R . .
C23 C 0.4686(2) 0.49845(14) 0.26885(18) 0.0500(5) Uani 1 1 d . . .
C24 C 0.5785(3) 0.5540(2) 0.3139(2) 0.0730(8) Uani 1 1 d . . .
H24A H 0.6173 0.5686 0.2514 0.121(14) Uiso 1 1 calc R . .
H24B H 0.6368 0.5241 0.3730 0.159(19) Uiso 1 1 calc R . .
H24C H 0.5520 0.6049 0.3462 0.144(16) Uiso 1 1 calc R . .
C31 C 0.1083(2) 0.47482(18) -0.0808(2) 0.0593(6) Uani 1 1 d . . .
H31 H 0.0392 0.4481 -0.0642 0.062(7) Uiso 1 1 calc R . .
C32 C 0.1068(2) 0.54871(19) -0.1406(2) 0.0677(7) Uani 1 1 d . . .
H32 H 0.0378 0.5814 -0.1737 0.102(11) Uiso 1 1 calc R . .
C33 C 0.2289(2) 0.56526(16) -0.1422(2) 0.0552(6) Uani 1 1 d . . .
C34 C 0.2791(3) 0.63868(19) -0.1992(3) 0.0757(8) Uani 1 1 d . . .
H34A H 0.2695 0.6271 -0.2806 0.103(12) Uiso 1 1 calc R . .
H34B H 0.3655 0.6463 -0.1640 0.159(18) Uiso 1 1 calc R . .
H34C H 0.2343 0.6895 -0.1895 0.085(10) Uiso 1 1 calc R . .
N11 N 0.48627(16) 0.36798(11) -0.03931(16) 0.0449(4) Uani 1 1 d . . .
N12 N 0.38594(16) 0.32675(11) -0.01517(14) 0.0411(4) Uani 1 1 d . . .
N21 N 0.44654(17) 0.46391(12) 0.16277(14) 0.0454(4) Uani 1 1 d . . .
N22 N 0.34184(17) 0.41535(11) 0.15187(15) 0.0416(4) Uani 1 1 d . . .
N31 N 0.30198(17) 0.50403(11) -0.08527(15) 0.0459(4) Uani 1 1 d . . .
N32 N 0.22557(16) 0.44649(11) -0.04933(15) 0.0431(4) 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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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
N11 Fe1 N11 180.00(2) 3_665 . ?
N11 Fe1 N31 85.00(7) 3_665 3_665 ?
N11 Fe1 N31 95.00(7) . 3_665 ?
N11 Fe1 N31 95.00(7) 3_665 . ?
N11 Fe1 N31 85.00(7) . . ?
N31 Fe1 N31 180.00(9) 3_665 . ?
N11 Fe1 N21 94.63(7) 3_665 . ?
N11 Fe1 N21 85.37(7) . . ?
N31 Fe1 N21 91.54(7) 3_665 . ?
N31 Fe1 N21 88.46(7) . . ?
N11 Fe1 N21 85.37(7) 3_665 3_665 ?
N11 Fe1 N21 94.63(7) . 3_665 ?
N31 Fe1 N21 88.46(7) 3_665 3_665 ?
N31 Fe1 N21 91.54(7) . 3_665 ?
N21 Fe1 N21 180.00(9) . 3_665 ?
I2 I1 C4 77.24(16) . . ?
I1 I2 C4 81.60(16) . . ?
N12 B1 N32 109.76(16) . . ?
N12 B1 N22 109.33(17) . . ?
N32 B1 N22 105.14(17) . . ?
N12 B1 C1 106.88(18) . . ?
N32 B1 C1 113.67(18) . . ?
N22 B1 C1 112.03(17) . . ?
C2 C1 C6 115.2(2) . . ?
C2 C1 B1 123.3(2) . . ?
C6 C1 B1 121.06(19) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 I2 116.6(2) . . ?
C5 C4 I2 122.5(2) . . ?
C3 C4 I1 121.9(2) . . ?
C5 C4 I1 116.6(2) . . ?
I2 C4 I1 21.16(4) . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 122.7(2) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
N12 C11 C12 110.0(2) . . ?
N12 C11 H11 125.0 . . ?
C12 C11 H11 125.0 . . ?
C11 C12 C13 105.3(2) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 H12 127.3 . . ?
N11 C13 C12 109.3(2) . . ?
N11 C13 C14 122.8(2) . . ?
C12 C13 C14 127.9(2) . . ?
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 109.1(2) . . ?
N22 C21 H21 125.4 . . ?
C22 C21 H21 125.4 . . ?
C21 C22 C23 105.5(2) . . ?
C21 C22 H22 127.3 . . ?
C23 C22 H22 127.3 . . ?
N21 C23 C22 109.9(2) . . ?
N21 C23 C24 122.3(2) . . ?
C22 C23 C24 127.8(2) . . ?
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 109.1(2) . . ?
N32 C31 H31 125.5 . . ?
C32 C31 H31 125.5 . . ?
C31 C32 C33 105.7(2) . . ?
C31 C32 H32 127.2 . . ?
C33 C32 H32 127.2 . . ?
N31 C33 C32 109.9(2) . . ?
N31 C33 C34 122.4(2) . . ?
C32 C33 C34 127.7(2) . . ?
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 . . ?
C13 N11 N12 107.55(17) . . ?
C13 N11 Fe1 136.38(15) . . ?
N12 N11 Fe1 116.02(12) . . ?
C11 N12 N11 107.76(18) . . ?
C11 N12 B1 128.46(19) . . ?
N11 N12 B1 123.77(16) . . ?
C23 N21 N22 106.73(17) . . ?
C23 N21 Fe1 133.11(15) . . ?
N22 N21 Fe1 116.55(12) . . ?
C21 N22 N21 108.78(17) . . ?
C21 N22 B1 130.42(19) . . ?
N21 N22 B1 120.30(16) . . ?
C33 N31 N32 106.64(18) . . ?
C33 N31 Fe1 132.79(16) . . ?
N32 N31 Fe1 117.38(13) . . ?
C31 N32 N31 108.66(18) . . ?
C31 N32 B1 130.52(19) . . ?
N31 N32 B1 119.94(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 N11 2.1236(17) 3_665 ?
Fe1 N11 2.1236(17) . ?
Fe1 N31 2.1954(18) 3_665 ?
Fe1 N31 2.1954(18) . ?
Fe1 N21 2.2070(17) . ?
Fe1 N21 2.2070(17) 3_665 ?
I1 I2 0.7792(13) . ?
I1 C4 2.135(3) . ?
I2 C4 2.105(3) . ?
B1 N12 1.560(3) . ?
B1 N32 1.563(3) . ?
B1 N22 1.564(3) . ?
B1 C1 1.615(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 N12 1.345(3) . ?
C11 C12 1.348(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C13 N11 1.332(3) . ?
C13 C14 1.495(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 N22 1.346(3) . ?
C21 C22 1.357(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 N21 1.336(3) . ?
C23 C24 1.493(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 N32 1.341(3) . ?
C31 C32 1.357(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9300 . ?
C33 N31 1.337(3) . ?
C33 C34 1.502(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N11 N12 1.368(2) . ?
N21 N22 1.368(2) . ?
N31 N32 1.368(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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 B1 C1 C2 -91.4(3) . . . . ?
N32 B1 C1 C2 29.9(3) . . . . ?
N22 B1 C1 C2 148.9(2) . . . . ?
N12 B1 C1 C6 80.9(2) . . . . ?
N32 B1 C1 C6 -157.8(2) . . . . ?
N22 B1 C1 C6 -38.8(3) . . . . ?
C6 C1 C2 C3 4.6(4) . . . . ?
B1 C1 C2 C3 177.3(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 -3.2(6) . . . . ?
C2 C3 C4 I2 -173.9(3) . . . . ?
C2 C3 C4 I1 162.5(3) . . . . ?
I1 I2 C4 C3 -109.9(3) . . . . ?
I1 I2 C4 C5 79.7(3) . . . . ?
I2 I1 C4 C3 81.7(3) . . . . ?
I2 I1 C4 C5 -112.0(3) . . . . ?
C3 C4 C5 C6 3.8(5) . . . . ?
I2 C4 C5 C6 173.9(2) . . . . ?
I1 C4 C5 C6 -162.8(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C2 C1 C6 C5 -4.1(4) . . . . ?
B1 C1 C6 C5 -176.9(2) . . . . ?
N12 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 N11 -0.1(3) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
N22 C21 C22 C23 0.8(3) . . . . ?
C21 C22 C23 N21 0.3(3) . . . . ?
C21 C22 C23 C24 -179.0(3) . . . . ?
N32 C31 C32 C33 -1.2(3) . . . . ?
C31 C32 C33 N31 -0.2(3) . . . . ?
C31 C32 C33 C34 178.8(3) . . . . ?
C12 C13 N11 N12 0.3(3) . . . . ?
C14 C13 N11 N12 180.0(2) . . . . ?
C12 C13 N11 Fe1 177.61(18) . . . . ?
C14 C13 N11 Fe1 -2.8(4) . . . . ?
N11 Fe1 N11 C13 6(4) 3_665 . . . ?
N31 Fe1 N11 C13 -42.9(2) 3_665 . . . ?
N31 Fe1 N11 C13 137.1(2) . . . . ?
N21 Fe1 N11 C13 -134.1(2) . . . . ?
N21 Fe1 N11 C13 45.9(2) 3_665 . . . ?
N11 Fe1 N11 N12 -177(100) 3_665 . . . ?
N31 Fe1 N11 N12 134.16(14) 3_665 . . . ?
N31 Fe1 N11 N12 -45.84(14) . . . . ?
N21 Fe1 N11 N12 43.02(14) . . . . ?
N21 Fe1 N11 N12 -136.98(14) 3_665 . . . ?
C12 C11 N12 N11 0.4(3) . . . . ?
C12 C11 N12 B1 179.4(2) . . . . ?
C13 N11 N12 C11 -0.5(2) . . . . ?
Fe1 N11 N12 C11 -178.38(15) . . . . ?
C13 N11 N12 B1 -179.48(19) . . . . ?
Fe1 N11 N12 B1 2.6(2) . . . . ?
N32 B1 N12 C11 -123.2(2) . . . . ?
N22 B1 N12 C11 122.0(2) . . . . ?
C1 B1 N12 C11 0.5(3) . . . . ?
N32 B1 N12 N11 55.6(2) . . . . ?
N22 B1 N12 N11 -59.2(2) . . . . ?
C1 B1 N12 N11 179.34(17) . . . . ?
C22 C23 N21 N22 -1.2(3) . . . . ?
C24 C23 N21 N22 178.1(2) . . . . ?
C22 C23 N21 Fe1 155.77(17) . . . . ?
C24 C23 N21 Fe1 -24.9(4) . . . . ?
N11 Fe1 N21 C23 -27.4(2) 3_665 . . . ?
N11 Fe1 N21 C23 152.6(2) . . . . ?
N31 Fe1 N21 C23 57.7(2) 3_665 . . . ?
N31 Fe1 N21 C23 -122.3(2) . . . . ?
N21 Fe1 N21 C23 125(100) 3_665 . . . ?
N11 Fe1 N21 N22 127.84(15) 3_665 . . . ?
N11 Fe1 N21 N22 -52.16(15) . . . . ?
N31 Fe1 N21 N22 -147.06(15) 3_665 . . . ?
N31 Fe1 N21 N22 32.94(15) . . . . ?
N21 Fe1 N21 N22 -80(100) 3_665 . . . ?
C22 C21 N22 N21 -1.6(3) . . . . ?
C22 C21 N22 B1 -173.3(2) . . . . ?
C23 N21 N22 C21 1.7(2) . . . . ?
Fe1 N21 N22 C21 -159.68(14) . . . . ?
C23 N21 N22 B1 174.46(19) . . . . ?
Fe1 N21 N22 B1 13.1(2) . . . . ?
N12 B1 N22 C21 -141.8(2) . . . . ?
N32 B1 N22 C21 100.4(2) . . . . ?
C1 B1 N22 C21 -23.5(3) . . . . ?
N12 B1 N22 N21 47.3(2) . . . . ?
N32 B1 N22 N21 -70.5(2) . . . . ?
C1 B1 N22 N21 165.54(18) . . . . ?
C32 C33 N31 N32 1.5(3) . . . . ?
C34 C33 N31 N32 -177.5(2) . . . . ?
C32 C33 N31 Fe1 -157.04(19) . . . . ?
C34 C33 N31 Fe1 23.9(4) . . . . ?
N11 Fe1 N31 C33 27.8(2) 3_665 . . . ?
N11 Fe1 N31 C33 -152.2(2) . . . . ?
N31 Fe1 N31 C33 -115(72) 3_665 . . . ?
N21 Fe1 N31 C33 122.3(2) . . . . ?
N21 Fe1 N31 C33 -57.7(2) 3_665 . . . ?
N11 Fe1 N31 N32 -129.00(14) 3_665 . . . ?
N11 Fe1 N31 N32 51.00(14) . . . . ?
N31 Fe1 N31 N32 89(72) 3_665 . . . ?
N21 Fe1 N31 N32 -34.48(14) . . . . ?
N21 Fe1 N31 N32 145.52(14) 3_665 . . . ?
C32 C31 N32 N31 2.2(3) . . . . ?
C32 C31 N32 B1 171.2(2) . . . . ?
C33 N31 N32 C31 -2.3(3) . . . . ?
Fe1 N31 N32 C31 160.13(16) . . . . ?
C33 N31 N32 B1 -172.65(19) . . . . ?
Fe1 N31 N32 B1 -10.2(2) . . . . ?
N12 B1 N32 C31 143.1(2) . . . . ?
N22 B1 N32 C31 -99.4(3) . . . . ?
C1 B1 N32 C31 23.5(3) . . . . ?
N12 B1 N32 N31 -48.9(2) . . . . ?
N22 B1 N32 N31 68.6(2) . . . . ?
C1 B1 N32 N31 -168.55(17) . . . . ?
Fe1 N31 N32 C31 160.13(16) . . . . ?
Fe1 N21 N22 C21 -159.68(14) . . . . ?
Fe1 N11 N12 C11 -178.38(15) . . . . ?
