#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304367.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_4304367
loop_
_publ_author_name
'Gloria Agustí'
'M. Carmen Muñoz'
'Ana B. Gaspar'
'José A. Real'
_publ_section_title
;
Spin-Crossover Behavior in Cyanide-bridged Iron(II)-Gold(I) Bimetallic 2D
Hofmann-like Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2552
_journal_page_last               2561
_journal_paper_doi               10.1021/ic701865k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H20 Au4 Fe2 I5 N13'
_chemical_formula_weight         2132.69
_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                 106.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5190(5)
_cell_length_b                   14.3220(3)
_cell_length_c                   15.3060(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4935.04(18)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18889
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    15.585
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         11237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+32.7577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6612
_reflns_number_total             11237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701865k-file005.cif
_cod_data_source_block           compound_5_(293_K)
_cod_database_code               4304367
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
Fe1A Fe 0.06512(7) 0.50029(9) 0.75990(10) 0.0259(3) Uani 1 1 d . . .
Au2A Au 0.05369(2) 0.75894(3) 0.51197(3) 0.04012(14) Uani 1 1 d . . .
Au1A Au 0.07784(2) 0.23779(3) 1.00518(3) 0.03867(13) Uani 1 1 d . . .
I1A I 0.28471(4) 0.74736(7) 0.87619(7) 0.0623(3) Uani 1 1 d . . .
I2A I -0.19044(4) 0.64860(7) 0.60110(7) 0.0638(3) Uani 1 1 d . . .
N1A N 0.1633(4) 0.5161(6) 0.8166(6) 0.036(2) Uani 1 1 d . . .
N2A N -0.0329(4) 0.4791(6) 0.7012(6) 0.037(2) Uani 1 1 d . . .
N6A N 0.0807(4) 0.4044(6) 0.6614(7) 0.041(2) Uani 1 1 d . . .
N3A N 0.0681(4) 0.3874(6) 0.8531(7) 0.041(2) Uani 1 1 d . . .
N4A N 0.0500(4) 0.6002(6) 0.8557(7) 0.043(3) Uani 1 1 d . . .
N5A N 0.0632(4) 0.6126(6) 0.6666(6) 0.039(2) Uani 1 1 d . . .
C1A C 0.1978(6) 0.4405(8) 0.8326(8) 0.044(3) Uani 1 1 d . . .
H1A H 0.1805 0.3815 0.8247 0.090(12) Uiso 1 1 calc R . .
C2A C 0.2596(6) 0.4485(10) 0.8609(9) 0.061(4) Uani 1 1 d . . .
H2A H 0.2830 0.3950 0.8707 0.090(12) Uiso 1 1 calc R . .
C3A C 0.2863(6) 0.5356(10) 0.8745(9) 0.055(4) Uani 1 1 d . . .
H3A H 0.3274 0.5416 0.8929 0.090(12) Uiso 1 1 calc R . .
C4A C 0.2500(5) 0.6129(8) 0.8599(8) 0.043(3) Uani 1 1 d . . .
C5A C 0.1882(5) 0.5989(8) 0.8290(8) 0.037(3) Uani 1 1 d . . .
H5A H 0.1637 0.6511 0.8168 0.090(12) Uiso 1 1 calc R . .
C6A C -0.0562(6) 0.3926(8) 0.6900(10) 0.058(4) Uani 1 1 d . . .
H6A H -0.0304 0.3422 0.7064 0.090(12) Uiso 1 1 calc R . .
C7A C -0.1149(7) 0.3748(10) 0.6562(11) 0.076(5) Uani 1 1 d . . .
H7A H -0.1282 0.3134 0.6499 0.090(12) Uiso 1 1 calc R . .
C8A C -0.1545(6) 0.4460(10) 0.6314(11) 0.068(4) Uani 1 1 d . . .
H8A H -0.1951 0.4345 0.6100 0.090(12) Uiso 1 1 calc R . .
C9A C -0.1328(6) 0.5350(8) 0.6388(9) 0.049(3) Uani 1 1 d . . .
C10A C -0.0714(6) 0.5494(9) 0.6724(8) 0.046(3) Uani 1 1 d . . .
H10A H -0.0568 0.6100 0.6749 0.090(12) Uiso 1 1 calc R . .
C11A C 0.0728(5) 0.3318(7) 0.9079(8) 0.041(3) Uani 1 1 d . . .
C12A C 0.0508(5) 0.6494(8) 0.9155(8) 0.042(3) Uani 1 1 d . . .
C13A C 0.0601(5) 0.6668(8) 0.6116(8) 0.038(3) Uani 1 1 d . . .
C14A C 0.0817(5) 0.3548(8) 0.6033(8) 0.039(3) Uani 1 1 d . . .
Fe1B Fe 0.42913(7) 0.50047(9) 0.71397(10) 0.0264(4) Uani 1 1 d . . .
Au1B Au 0.41214(2) 0.24185(3) 0.46459(3) 0.04469(14) Uani 1 1 d . . .
Au2B Au 0.44864(2) 0.74281(3) 0.46532(3) 0.04139(14) Uani 1 1 d . . .
I1B I 0.66895(5) 0.50786(8) 0.63752(8) 0.0814(4) Uani 1 1 d . . .
I2B I 0.21253(4) 0.76003(6) 0.59171(7) 0.0505(2) Uani 1 1 d . . .
N1B N 0.5258(4) 0.4626(6) 0.7553(7) 0.041(2) Uani 1 1 d . . .
N2B N 0.3314(4) 0.5243(7) 0.6654(6) 0.037(2) Uani 1 1 d . . .
N3B N 0.4124(4) 0.4030(6) 0.8130(7) 0.043(3) Uani 1 1 d . . .
N4B N 0.4416(5) 0.6094(7) 0.8138(7) 0.047(3) Uani 1 1 d . . .
N5B N 0.4410(4) 0.5987(6) 0.6159(6) 0.040(2) Uani 1 1 d . . .
N6B N 0.4170(5) 0.3892(6) 0.6158(7) 0.044(3) Uani 1 1 d . . .
C1B C 0.5512(7) 0.4111(11) 0.8243(11) 0.075(5) Uani 1 1 d . . .
H1B H 0.5291 0.3957 0.8637 0.090(12) Uiso 1 1 calc R . .
C2B C 0.6074(7) 0.3772(12) 0.8447(11) 0.084(6) Uani 1 1 d . . .
H2B H 0.6222 0.3367 0.8934 0.090(12) Uiso 1 1 calc R . .
C3B C 0.6421(7) 0.4055(11) 0.7899(12) 0.079(5) Uani 1 1 d . . .
H3B H 0.6815 0.3864 0.8025 0.090(12) Uiso 1 1 calc R . .
C4B C 0.6181(6) 0.4599(9) 0.7197(9) 0.047(3) Uani 1 1 d . . .
C5B C 0.5593(6) 0.4864(8) 0.7022(9) 0.047(3) Uani 1 1 d . . .
H5B H 0.5424 0.5226 0.6508 0.090(12) Uiso 1 1 calc R . .
C6B C 0.2937(6) 0.4515(8) 0.6558(8) 0.046(3) Uani 1 1 d . . .
H6B H 0.3094 0.3916 0.6668 0.090(12) Uiso 1 1 calc R . .
C7B C 0.2333(6) 0.4622(9) 0.6306(9) 0.050(3) Uani 1 1 d . . .
H7B H 0.2089 0.4104 0.6266 0.090(12) Uiso 1 1 calc R . .
C8B C 0.2092(6) 0.5483(9) 0.6115(8) 0.049(3) Uani 1 1 d . . .
H8B H 0.1682 0.5568 0.5930 0.090(12) Uiso 1 1 calc R . .
C9B C 0.2473(5) 0.6226(8) 0.6207(7) 0.037(3) Uani 1 1 d . . .
C10B C 0.3079(5) 0.6088(8) 0.6467(7) 0.036(3) Uani 1 1 d . . .
H10B H 0.3329 0.6599 0.6513 0.090(12) Uiso 1 1 calc R . .
C11B C 0.4110(5) 0.3504(8) 0.8668(9) 0.047(3) Uani 1 1 d . . .
C12B C 0.4452(5) 0.6646(8) 0.8694(8) 0.040(3) Uani 1 1 d . . .
C13B C 0.4449(5) 0.6508(8) 0.5628(9) 0.041(3) Uani 1 1 d . . .
C14B C 0.4148(6) 0.3343(8) 0.5608(9) 0.046(3) Uani 1 1 d . . .
I3 I 0.30517(7) 0.32500(9) 0.10289(12) 0.1237(5) Uani 1 1 d . . .
N7 N 0.1752(5) 0.5394(5) 0.0715(6) 0.118(7) Uani 1 1 d G . .
C15 C 0.1324(4) 0.5013(6) 0.1074(6) 0.032(3) Uani 1 1 d G . .
H15 H 0.0988 0.5358 0.1070 0.090(12) Uiso 1 1 calc R . .
C16 C 0.1398(4) 0.4117(6) 0.1438(6) 0.22(2) Uani 1 1 d G . .
H16 H 0.1111 0.3863 0.1678 0.090(12) Uiso 1 1 calc R . .
C17 C 0.1899(5) 0.3602(5) 0.1444(7) 0.105(7) Uani 1 1 d G . .
H17 H 0.1949 0.3002 0.1687 0.090(12) Uiso 1 1 calc R . .
C18 C 0.2327(4) 0.3982(6) 0.1085(7) 0.075(5) Uani 1 1 d G . .
C19 C 0.2254(4) 0.4878(7) 0.0720(7) 0.099(6) Uani 1 1 d G . .
H19 H 0.2540 0.5133 0.0480 0.090(12) Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
Au Au -2.0133 8.8022 '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'
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
N1A Fe1A N2A 177.9(3) . . ?
N3A Fe1A N1A 89.2(4) . . ?
N4A Fe1A N1A 91.4(4) . . ?
N5A Fe1A N1A 90.2(4) . . ?
N6A Fe1A N1A 88.3(4) . . ?
N3A Fe1A N2A 89.8(4) . . ?
N4A Fe1A N2A 90.5(4) . . ?
N5A Fe1A N2A 90.8(4) . . ?
N6A Fe1A N2A 89.8(3) . . ?
N3A Fe1A N4A 91.6(4) . . ?
N5A Fe1A N3A 179.3(4) . . ?
N3A Fe1A N6A 90.3(4) . . ?
N5A Fe1A N4A 88.8(4) . . ?
N6A Fe1A N4A 178.1(4) . . ?
N5A Fe1A N6A 89.3(4) . . ?
C12A Au2A C13A 177.7(5) 4_575 . ?
C12A Au2A Au1A 100.9(3) 4_575 2_556 ?
C13A Au2A Au1A 81.3(3) . 2_556 ?
C11A Au1A C14A 178.9(5) . 4_566 ?
C11A Au1A Au2A 91.7(3) . 2_546 ?
C14A Au1A Au2A 87.4(3) 4_566 2_546 ?
C5A N1A C1A 119.0(10) . . ?
C5A N1A Fe1A 121.2(7) . . ?
C1A N1A Fe1A 119.7(8) . . ?
C10A N2A C6A 116.1(11) . . ?
C10A N2A Fe1A 123.2(7) . . ?
C6A N2A Fe1A 120.6(8) . . ?
C11A N3A Fe1A 174.5(10) . . ?
C12A N4A Fe1A 168.9(10) . . ?
C13A N5A Fe1A 174.2(10) . . ?
C14A N6A Fe1A 171.5(10) . . ?
N1A C1A C2A 120.9(11) . . ?
N1A C1A H1A 119.5 . . ?
C2A C1A H1A 119.5 . . ?
C3A C2A C1A 120.5(11) . . ?
C3A C2A H2A 119.8 . . ?
C1A C2A H2A 119.8 . . ?
C4A C3A C2A 117.8(12) . . ?
C4A C3A H3A 121.1 . . ?
C2A C3A H3A 121.1 . . ?
C3A C4A C5A 118.1(11) . . ?
C3A C4A I1A 121.4(9) . . ?
C5A C4A I1A 120.3(9) . . ?
N1A C5A C4A 123.6(11) . . ?
N1A C5A H5A 118.2 . . ?
C4A C5A H5A 118.2 . . ?
N2A C6A C7A 123.7(13) . . ?
N2A C6A H6A 118.1 . . ?
C7A C6A H6A 118.1 . . ?
C6A C7A C8A 120.5(13) . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C9A C8A C7A 117.8(13) . . ?
C9A C8A H8A 121.1 . . ?
C7A C8A H8A 121.1 . . ?
C8A C9A C10A 119.3(12) . . ?
C8A C9A I2A 120.4(10) . . ?
C10A C9A I2A 120.3(9) . . ?
N2A C10A C9A 122.3(11) . . ?
N2A C10A H10A 118.8 . . ?
C9A C10A H10A 118.8 . . ?
N3A C11A Au1A 177.3(11) . . ?
N4A C12A Au2A 175.7(11) . 4_576 ?
N5A C13A Au2A 178.2(11) . . ?
N6A C14A Au1A 175.0(10) . 4_565 ?
N2B Fe1B N1B 174.2(3) . . ?
N3B Fe1B N1B 91.2(3) . . ?
N4B Fe1B N1B 93.2(4) . . ?
N5B Fe1B N1B 91.7(4) . . ?
N6B Fe1B N1B 86.3(4) . . ?
N3B Fe1B N2B 87.4(4) . . ?
N4B Fe1B N2B 92.4(4) . . ?
N5B Fe1B N2B 89.8(4) . . ?
N6B Fe1B N2B 88.0(4) . . ?
N4B Fe1B N3B 89.2(4) . . ?
N5B Fe1B N3B 177.0(4) . . ?
N6B Fe1B N3B 89.8(4) . . ?
N5B Fe1B N4B 90.2(4) . . ?
N4B Fe1B N6B 178.9(4) . . ?
N5B Fe1B N6B 90.9(4) . . ?
C14B Au1B C11B 178.7(5) . 4_565 ?
C14B Au1B Au2B 83.9(4) . 3_666 ?
C11B Au1B Au2B 95.1(3) 4_565 3_666 ?
C12B Au2B C13B 175.1(5) 4_575 . ?
C12B Au2B Au1B 91.2(4) 4_575 3_666 ?
C13B Au2B Au1B 93.3(3) . 3_666 ?
C1B N1B C5B 115.7(11) . . ?
C1B N1B Fe1B 124.2(9) . . ?
C5B N1B Fe1B 119.8(8) . . ?
C10B N2B C6B 117.5(10) . . ?
C10B N2B Fe1B 122.5(8) . . ?
C6B N2B Fe1B 120.0(8) . . ?
C11B N3B Fe1B 171.5(10) . . ?
C12B N4B Fe1B 175.1(10) . . ?
C13B N5B Fe1B 177.3(10) . . ?
C14B N6B Fe1B 173.3(10) . . ?
N1B C1B C2B 125.7(14) . . ?
N1B C1B H1B 117.1 . . ?
C2B C1B H1B 117.1 . . ?
C1B C2B C3B 117.4(14) . . ?
C1B C2B H2B 121.3 . . ?
C3B C2B H2B 121.3 . . ?
C4B C3B C2B 118.6(14) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C3B C4B C5B 119.3(13) . . ?
C3B C4B I1B 120.2(11) . . ?
C5B C4B I1B 120.5(9) . . ?
N1B C5B C4B 123.2(11) . . ?
N1B C5B H5B 118.4 . . ?
C4B C5B H5B 118.4 . . ?
N2B C6B C7B 122.7(11) . . ?
N2B C6B H6B 118.7 . . ?
C7B C6B H6B 118.7 . . ?
C8B C7B C6B 120.0(11) . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 117.5(12) . . ?
C7B C8B H8B 121.2 . . ?
C9B C8B H8B 121.2 . . ?
C10B C9B C8B 120.6(11) . . ?
C10B C9B I2B 119.8(9) . . ?
C8B C9B I2B 119.6(9) . . ?
N2B C10B C9B 121.7(11) . . ?
N2B C10B H10B 119.1 . . ?
C9B C10B H10B 119.1 . . ?
N3B C11B Au1B 177.6(11) . 4_566 ?
N4B C12B Au2B 177.9(11) . 4_576 ?
N5B C13B Au2B 177.8(11) . . ?
N6B C14B Au1B 178.5(12) . . ?
C15 N7 C19 120.0 . . ?
N7 C15 C16 120.0 . . ?
N7 C15 H15 120.0 . . ?
C16 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 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 I3 118.1(6) . . ?
C17 C18 I3 121.9(6) . . ?
C18 C19 N7 120.0 . . ?
C18 C19 H19 120.0 . . ?
N7 C19 H19 120.0 . . ?
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
Fe1A N1A 2.230(10) . ?
Fe1A N2A 2.241(10) . ?
Fe1A N3A 2.144(9) . ?
Fe1A N4A 2.151(9) . ?
Fe1A N5A 2.143(9) . ?
Fe1A N6A 2.148(9) . ?
Au1A C11A 1.985(11) . ?
Au2A C12A 1.962(12) 4_575 ?
Au2A C13A 1.989(11) . ?
Au1A C14A 1.986(11) 4_566 ?
Au2A Au1A 3.0429(7) 2_556 ?
Au1A Au2A 3.0430(7) 2_546 ?
I1A C4A 2.078(12) . ?
I2A C9A 2.090(12) . ?
N1A C5A 1.312(13) . ?
N1A C1A 1.334(14) . ?
N2A C10A 1.340(15) . ?
N2A C6A 1.344(14) . ?
N6A C14A 1.143(12) . ?
N3A C11A 1.139(13) . ?
N4A C12A 1.151(13) . ?
N5A C13A 1.131(12) . ?
C1A C2A 1.396(18) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.385(18) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.378(17) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.406(15) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.351(18) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.360(19) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.366(17) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.401(16) . ?
C10A H10A 0.9300 . ?
C12A Au2A 1.962(12) 4_576 ?
C14A Au1A 1.986(11) 4_565 ?
Fe1B N1B 2.244(9) . ?
Fe1B N2B 2.228(9) . ?
Fe1B N3B 2.179(9) . ?
Fe1B N4B 2.144(10) . ?
Fe1B N5B 2.134(9) . ?
Fe1B N6B 2.152(9) . ?
Au1B C11B 1.990(12) 4_565 ?
Au2B C12B 1.963(11) 4_575 ?
Au2B C13B 2.012(12) . ?
Au1B C14B 1.967(12) . ?
Au1B Au2B 3.1446(7) 3_666 ?
Au2B Au1B 3.1446(7) 3_666 ?
I1B C4B 2.087(12) . ?
I2B C9B 2.128(11) . ?
N1B C1B 1.285(15) . ?
N1B C5B 1.329(14) . ?
N2B C10B 1.326(14) . ?
N2B C6B 1.350(13) . ?
N3B C11B 1.124(13) . ?
N4B C12B 1.146(13) . ?
N5B C13B 1.125(13) . ?
N6B C14B 1.142(13) . ?
C1B C2B 1.357(18) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.389(19) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.313(17) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.384(16) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.368(17) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.354(17) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.373(16) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.377(15) . ?
C10B H10B 0.9300 . ?
C11B Au1B 1.990(12) 4_566 ?
C12B Au2B 1.963(11) 4_576 ?
I3 C18 2.023(8) . ?
N7 C15 1.3900 . ?
N7 C19 1.3900 . ?
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 C19 1.3900 . ?
C19 H19 0.9300 . ?
