# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Takafumi Kitazawa'
'Chikahide Kanadani'
'Takashi Kosone'
'Tomoyuki Mochida'
'Toshiaki Saito'
'Itaru Tomori'

_publ_contact_author_name        'Takafumi Kitazawa'
_publ_contact_author_email       KITAZAWA@CHEM.SCI.TOHO-U.AC.JP

_publ_section_title              
;
Unprecedented three-step spin-crossover transition
in new 2-dimensional coordination polymer FeII(4-Methylpyridine)2[AuI(CN)2]2
;

# Attachment 'Fe4MpAuHS.cif'

data_080528f
_database_code_depnum_ccdc_archive 'CCDC 743073'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Au2 Fe N6'
_chemical_formula_weight         740.11

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8077(11)
_cell_length_b                   13.8730(14)
_cell_length_c                   15.5259(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.975(2)
_cell_angle_gamma                90.00
_cell_volume                     2112.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    14.542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1060
_exptl_absorpt_correction_T_max  0.2536
_exptl_absorpt_process_details   'SADABS; sheldrick 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15380
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         28.31
_reflns_number_total             9960
_reflns_number_gt                6250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+2.3090P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_number_reflns         9960
_refine_ls_number_parameters     455
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.886
_refine_ls_shift/su_mean         0.152

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
C29 C 1.2235(19) 0.8819(9) 1.1454(10) 0.036(4) Uani 1 1 d U . .
C15 C 1.1044(19) 0.3858(10) 0.6496(11) 0.050(4) Uani 1 1 d U . .
Au1 Au 1.22247(8) 0.79460(6) 0.25012(4) 0.03942(19) Uani 1 1 d U . .
Au4 Au 0.77747(8) 0.79462(6) 0.75014(4) 0.03897(18) Uani 1 1 d U . .
Au3 Au 1.09443(8) 0.79470(6) 0.74997(4) 0.03783(18) Uani 1 1 d U . .
Au2 Au 0.90556(8) 0.79465(6) 0.24992(4) 0.03859(18) Uani 1 1 d U . .
Fe1 Fe 1.16209(10) 0.5444(3) 0.50031(5) 0.03027(18) Uani 1 1 d U . .
Fe2 Fe 1.16230(10) 1.0442(3) 0.99974(5) 0.03019(18) Uani 1 1 d U . .
N6 N 1.1141(18) 0.6539(10) 0.5945(9) 0.044(3) Uani 1 1 d U . .
N5 N 1.1122(18) 0.4362(10) 0.5934(8) 0.044(3) Uani 1 1 d U . .
N3 N 1.2186(17) 0.6580(9) 0.4111(7) 0.040(3) Uani 1 1 d U . .
N4 N 1.2096(18) 0.4373(10) 0.4032(8) 0.046(3) Uani 1 1 d U . .
C16 C 1.1027(17) 0.7063(9) 0.6514(7) 0.032(3) Uani 1 1 d U . .
N1 N 1.3730(6) 0.5490(11) 0.5477(3) 0.0382(12) Uani 1 1 d DU . .
N12 N 1.1111(18) 0.9347(10) 0.9095(8) 0.045(3) Uani 1 1 d U . .
N2 N 0.9545(6) 0.5502(12) 0.4512(3) 0.0450(15) Uani 1 1 d DU . .
C13 C 1.223(2) 0.7042(10) 0.3581(10) 0.042(3) Uani 1 1 d U . .
C32 C 1.099(2) 0.8840(10) 0.8484(10) 0.042(4) Uani 1 1 d U . .
N7 N 1.3730(6) 1.0446(12) 0.9525(3) 0.0385(11) Uani 1 1 d DU . .
N9 N 1.2134(19) 0.9300(9) 1.0911(8) 0.044(3) Uani 1 1 d U . .
N11 N 1.1143(18) 1.1529(10) 0.9035(8) 0.041(3) Uani 1 1 d U . .
N10 N 1.2149(18) 1.1500(10) 1.0958(8) 0.045(3) Uani 1 1 d U . .
C22 C 1.4408(19) 1.1273(12) 0.9322(8) 0.044(3) Uani 1 1 d DU . .
H22 H 1.3966 1.1858 0.9409 0.053 Uiso 1 1 calc R . .
C1 C 1.4344(18) 0.4675(12) 0.5616(8) 0.047(3) Uani 1 1 d DU . .
H1 H 1.3896 0.4102 0.5491 0.057 Uiso 1 1 calc R . .
C17 C 1.439(2) 0.9646(12) 0.9400(8) 0.051(4) Uani 1 1 d DU . .
H17 H 1.3960 0.9067 0.9537 0.062 Uiso 1 1 calc R . .
C6 C 1.4431(18) 0.6292(11) 0.5675(8) 0.048(4) Uani 1 1 d DU . .
H6 H 1.3993 0.6878 0.5587 0.058 Uiso 1 1 calc R . .
N8 N 0.9532(6) 1.0395(13) 1.0495(3) 0.0465(15) Uani 1 1 d DU . .
C3 C 1.6376(7) 0.5521(14) 0.6149(4) 0.0436(19) Uani 1 1 d DU . .
C19 C 1.6396(7) 1.0469(14) 0.8844(4) 0.0450(16) Uani 1 1 d DU . .
C21 C 1.566(2) 1.1287(13) 0.9009(8) 0.055(3) Uani 1 1 d DU . .
H21 H 1.6064 1.1881 0.8896 0.066 Uiso 1 1 calc R . .
C2 C 1.5705(18) 0.4643(13) 0.5961(8) 0.057(4) Uani 1 1 d DU . .
H2 H 1.6135 0.4056 0.6058 0.068 Uiso 1 1 calc R . .
C18 C 1.575(2) 0.9625(13) 0.9057(8) 0.056(4) Uani 1 1 d DU . .
H18 H 1.6187 0.9038 0.8978 0.068 Uiso 1 1 calc R . .
C5 C 1.5682(18) 0.6326(12) 0.5983(8) 0.052(4) Uani 1 1 d DU . .
H5 H 1.6087 0.6921 0.6085 0.062 Uiso 1 1 calc R . .
C4 C 1.7803(8) 0.5524(15) 0.6517(5) 0.065(3) Uani 1 1 d DU . .
H4A H 1.7781 0.5287 0.7098 0.097 Uiso 1 1 calc R . .
H4B H 1.8155 0.6169 0.6514 0.097 Uiso 1 1 calc R . .
H4C H 1.8379 0.5117 0.6174 0.097 Uiso 1 1 calc R . .
C28 C 0.8859(17) 0.9529(10) 1.0614(8) 0.050(3) Uani 1 1 d DU . .
H28 H 0.9281 0.8963 1.0435 0.060 Uiso 1 1 calc R . .
C20 C 1.7785(8) 1.0478(19) 0.8477(5) 0.064(2) Uani 1 1 d DU . .
H20A H 1.8368 1.0074 0.8818 0.096 Uiso 1 1 calc R . .
H20B H 1.8132 1.1125 0.8479 0.096 Uiso 1 1 calc R . .
H20C H 1.7758 1.0241 0.7897 0.096 Uiso 1 1 calc R . .
C12 C 0.8932(15) 0.4726(12) 0.4245(9) 0.070(4) Uani 1 1 d DU . .
H12 H 0.9391 0.4146 0.4323 0.084 Uiso 1 1 calc R . .
C30 C 1.221(2) 1.2064(11) 1.1524(10) 0.043(4) Uani 1 1 d U . .
C31 C 1.1058(19) 1.2042(11) 0.8497(9) 0.040(4) Uani 1 1 d U . .
C9 C 0.6961(10) 0.5443(18) 0.3741(5) 0.090(3) Uani 1 1 d DU . .
C24 C 0.7579(16) 1.1123(12) 1.1145(8) 0.087(5) Uani 1 1 d DU . .
H24 H 0.7166 1.1695 1.1319 0.105 Uiso 1 1 calc R . .
C25 C 0.6967(11) 1.0255(12) 1.1253(6) 0.071(4) Uani 1 1 d DU . .
C8 C 0.7536(15) 0.6364(14) 0.4023(8) 0.082(4) Uani 1 1 d DU . .
H8 H 0.7055 0.6936 0.3951 0.098 Uiso 1 1 calc R . .
C11 C 0.7695(14) 0.4679(15) 0.3864(9) 0.094(5) Uani 1 1 d DU . .
H11 H 0.7362 0.4084 0.3687 0.112 Uiso 1 1 calc R . .
C27 C 0.7634(14) 0.9476(12) 1.0975(7) 0.065(3) Uani 1 1 d DU . .
H27 H 0.7227 0.8875 1.1037 0.078 Uiso 1 1 calc R . .
C10 C 0.5530(8) 0.5288(19) 0.3298(7) 0.134(7) Uani 1 1 d DU . .
H10A H 0.5632 0.5325 0.2683 0.201 Uiso 1 1 calc R . .
H10B H 0.4909 0.5779 0.3488 0.201 Uiso 1 1 calc R . .
H10C H 0.5178 0.4666 0.3452 0.201 Uiso 1 1 calc R . .
C14 C 1.2202(18) 0.3803(10) 0.3455(8) 0.036(3) Uani 1 1 d U . .
C23 C 0.8906(19) 1.1110(11) 1.0746(8) 0.072(5) Uani 1 1 d DU . .
H23 H 0.9332 1.1703 1.0670 0.087 Uiso 1 1 calc R . .
C7 C 0.8812(16) 0.6359(12) 0.4399(8) 0.061(3) Uani 1 1 d DU . .
H7 H 0.9193 0.6938 0.4582 0.073 Uiso 1 1 calc R . .
C26 C 0.5505(9) 1.0148(15) 1.1691(7) 0.128(8) Uani 1 1 d DU . .
H26A H 0.4815 1.0129 1.1253 0.191 Uiso 1 1 calc R . .
H26B H 0.5343 1.0689 1.2064 0.191 Uiso 1 1 calc R . .
H26C H 0.5475 0.9563 1.2021 0.191 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C29 0.042(10) 0.030(7) 0.036(7) 0.012(5) 0.000(7) -0.004(7)
C15 0.042(9) 0.038(7) 0.069(9) 0.024(6) -0.001(8) -0.022(7)
Au1 0.0436(5) 0.0399(3) 0.0348(3) 0.0163(4) 0.0017(3) -0.0009(5)
Au4 0.0436(5) 0.0388(3) 0.0345(3) 0.0126(4) 0.0014(3) 0.0009(5)
Au3 0.0443(5) 0.0363(3) 0.0329(3) -0.0087(4) 0.0018(3) -0.0037(5)
Au2 0.0441(5) 0.0380(3) 0.0337(3) -0.0157(4) 0.0009(3) 0.0042(5)
Fe1 0.0440(5) 0.0268(4) 0.0200(3) 0.0019(12) -0.0010(3) -0.0010(15)
Fe2 0.0441(5) 0.0264(4) 0.0201(3) 0.0010(12) 0.0022(3) -0.0013(15)
N6 0.049(8) 0.042(4) 0.042(6) -0.008(4) 0.005(6) -0.008(6)
N5 0.054(9) 0.046(5) 0.031(5) 0.011(4) -0.003(6) -0.012(6)
N3 0.048(7) 0.038(4) 0.033(5) 0.013(3) 0.001(4) 0.005(5)
N4 0.056(8) 0.045(5) 0.037(5) -0.010(4) -0.005(5) 0.004(5)
C16 0.041(8) 0.039(6) 0.018(4) -0.001(3) 0.000(5) -0.013(6)
N1 0.046(3) 0.033(3) 0.037(3) 0.000(5) 0.000(2) -0.005(5)
N12 0.054(8) 0.041(4) 0.039(6) -0.013(4) 0.001(5) -0.002(6)
N2 0.049(3) 0.051(4) 0.034(3) 0.007(6) -0.003(2) -0.003(5)
C13 0.053(9) 0.034(6) 0.040(7) 0.010(4) -0.003(6) -0.001(6)
C32 0.052(9) 0.027(7) 0.046(8) -0.013(5) 0.001(7) 0.010(7)
N7 0.047(3) 0.037(3) 0.032(2) -0.005(6) 0.000(2) 0.000(6)
N9 0.061(8) 0.044(4) 0.027(5) 0.009(4) 0.000(5) 0.000(5)
N11 0.049(8) 0.041(4) 0.034(5) 0.007(4) 0.002(5) 0.002(6)
N10 0.049(8) 0.046(5) 0.039(5) -0.013(4) 0.005(5) -0.002(5)
C22 0.048(7) 0.038(5) 0.047(7) 0.007(6) 0.013(7) 0.004(6)
C1 0.050(7) 0.045(5) 0.047(7) 0.005(6) -0.006(7) -0.001(6)
C17 0.059(8) 0.038(5) 0.057(8) 0.000(7) 0.020(8) -0.003(6)
C6 0.055(8) 0.029(4) 0.060(8) 0.000(6) -0.008(7) -0.007(5)
N8 0.054(3) 0.051(4) 0.035(3) 0.001(6) 0.009(2) -0.003(5)
C3 0.036(4) 0.058(5) 0.036(3) -0.004(6) -0.001(3) -0.006(6)
C19 0.048(4) 0.057(4) 0.030(3) 0.003(8) 0.006(3) 0.005(8)
C21 0.049(8) 0.055(5) 0.061(9) 0.003(7) 0.012(7) -0.003(6)
C2 0.049(8) 0.053(5) 0.068(10) 0.010(7) -0.004(8) 0.000(6)
C18 0.055(9) 0.056(5) 0.058(10) -0.001(8) 0.011(8) 0.014(7)
C5 0.050(8) 0.048(5) 0.056(9) -0.005(7) -0.007(8) -0.013(6)
C4 0.039(4) 0.096(8) 0.059(5) -0.025(9) -0.005(4) 0.014(9)
C28 0.053(6) 0.047(6) 0.049(6) 0.023(5) -0.003(5) -0.008(5)
C20 0.048(5) 0.086(6) 0.057(5) 0.003(12) 0.006(4) 0.005(11)
C12 0.029(6) 0.079(7) 0.101(11) -0.038(8) 0.007(6) -0.001(6)
C30 0.044(11) 0.047(8) 0.038(7) -0.009(5) 0.004(7) -0.005(8)
C31 0.039(9) 0.051(8) 0.030(6) 0.007(5) 0.001(6) 0.010(7)
C9 0.052(5) 0.173(9) 0.045(5) 0.030(12) 0.005(4) 0.003(10)
C24 0.061(9) 0.104(10) 0.097(11) -0.045(9) 0.012(8) -0.003(8)
C25 0.053(6) 0.118(12) 0.043(4) 0.011(6) 0.003(4) -0.010(6)
C8 0.057(8) 0.126(7) 0.063(8) 0.054(8) 0.015(6) 0.027(7)
C11 0.044(8) 0.134(9) 0.103(11) -0.059(10) -0.011(7) -0.003(8)
C27 0.047(7) 0.093(9) 0.053(7) 0.037(6) -0.004(5) -0.003(6)
C10 0.062(7) 0.26(2) 0.081(8) 0.020(16) -0.015(6) 0.007(13)
C14 0.036(7) 0.049(7) 0.023(5) -0.022(4) -0.006(5) 0.004(6)
C23 0.061(8) 0.058(7) 0.098(11) -0.026(7) 0.017(8) -0.011(6)
C7 0.061(7) 0.070(6) 0.050(6) 0.027(6) 0.013(5) 0.020(6)
C26 0.064(7) 0.23(3) 0.086(8) 0.021(12) 0.032(6) 0.018(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C29 N9 1.080(16) . ?
C29 Au1 2.028(13) 1_556 ?
C15 N5 1.121(17) . ?
C15 Au2 2.010(14) 2_746 ?
Au1 C13 2.094(14) . ?
Au1 C29 2.028(13) 1_554 ?
Au1 Au2 3.1081(12) . ?
Au4 C30 1.946(15) 2_747 ?
Au4 C14 1.903(11) 2_756 ?
Au4 Au3 3.1086(12) . ?
Au3 C16 1.962(12) . ?
Au3 C32 1.968(14) . ?
Au2 C31 1.995(14) 2_746 ?
Au2 C15 2.010(14) 2_756 ?
Fe1 N5 2.140(13) . ?
Fe1 N4 2.167(12) . ?
Fe1 N6 2.160(13) . ?
Fe1 N2 2.176(6) . ?
Fe1 N3 2.170(12) . ?
Fe1 N1 2.197(6) . ?
Fe2 N12 2.127(12) . ?
Fe2 N10 2.156(12) . ?
Fe2 N11 2.175(12) . ?
Fe2 N9 2.184(12) . ?
Fe2 N7 2.193(6) . ?
Fe2 N8 2.192(6) . ?
N6 C16 1.151(17) . ?
N3 C13 1.044(16) . ?
N4 C14 1.199(15) . ?
N1 C1 1.299(18) . ?
N1 C6 1.343(17) . ?
N12 C32 1.187(17) . ?
N2 C12 1.302(14) . ?
N2 C7 1.400(16) . ?
N7 C17 1.297(19) . ?
N7 C22 1.363(19) . ?
N11 C31 1.100(17) . ?
N10 C30 1.178(17) . ?
C22 C21 1.32(2) . ?
C22 H22 0.9300 . ?
C1 C2 1.44(2) . ?
C1 H1 0.9300 . ?
C17 C18 1.44(3) . ?
C17 H17 0.9300 . ?
C6 C5 1.32(2) . ?
C6 H6 0.9300 . ?
N8 C23 1.230(19) . ?
N8 C28 1.383(18) . ?
C3 C2 1.42(2) . ?
C3 C5 1.33(2) . ?
C3 C4 1.512(9) . ?
C19 C18 1.374(14) . ?
C19 C21 1.368(13) . ?
C19 C20 1.476(10) . ?
C21 H21 0.9300 . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C28 C27 1.328(19) . ?
C28 H28 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C12 C11 1.351(18) . ?
C12 H12 0.9300 . ?
C30 Au4 1.946(15) 2_757 ?
C31 Au2 1.995(14) 2_756 ?
C9 C11 1.295(17) . ?
C9 C8 1.46(2) . ?
C9 C10 1.579(12) . ?
C24 C25 1.356(18) . ?
C24 C23 1.44(2) . ?
C24 H24 0.9300 . ?
C25 C27 1.334(14) . ?
C25 C26 1.594(12) . ?
C8 C7 1.382(15) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 Au4 1.903(11) 2_746 ?
C23 H23 0.9300 . ?
C7 H7 0.9300 . ?
C26 H26A 0.9605 . ?
C26 H26B 0.9605 . ?
C26 H26C 0.9605 . ?

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
N9 C29 Au1 174.2(19) . 1_556 ?
N5 C15 Au2 178.8(19) . 2_746 ?
C13 Au1 C29 179.5(8) . 1_554 ?
C13 Au1 Au2 90.3(6) . . ?
C29 Au1 Au2 90.2(5) 1_554 . ?
C30 Au4 C14 178.9(8) 2_747 2_756 ?
C30 Au4 Au3 89.7(6) 2_747 . ?
C14 Au4 Au3 89.3(5) 2_756 . ?
C16 Au3 C32 176.3(7) . . ?
C16 Au3 Au4 92.4(5) . . ?
C32 Au3 Au4 91.3(6) . . ?
C31 Au2 C15 174.0(7) 2_746 2_756 ?
C31 Au2 Au1 93.2(5) 2_746 . ?
C15 Au2 Au1 92.7(5) 2_756 . ?
N5 Fe1 N4 92.2(6) . . ?
N5 Fe1 N6 89.2(2) . . ?
N4 Fe1 N6 178.5(6) . . ?
N5 Fe1 N2 92.8(5) . . ?
N4 Fe1 N2 89.0(5) . . ?
N6 Fe1 N2 90.4(6) . . ?
N5 Fe1 N3 177.0(6) . . ?
N4 Fe1 N3 90.0(3) . . ?
N6 Fe1 N3 88.7(6) . . ?
N2 Fe1 N3 89.3(5) . . ?
N5 Fe1 N1 90.5(5) . . ?
N4 Fe1 N1 92.9(6) . . ?
N6 Fe1 N1 87.6(5) . . ?
N2 Fe1 N1 176.1(6) . . ?
N3 Fe1 N1 87.3(5) . . ?
N12 Fe2 N10 177.3(6) . . ?
N12 Fe2 N11 89.5(2) . . ?
N10 Fe2 N11 93.1(6) . . ?
N12 Fe2 N9 87.9(6) . . ?
N10 Fe2 N9 89.4(3) . . ?
N11 Fe2 N9 177.1(6) . . ?
N12 Fe2 N7 90.2(6) . . ?
N10 Fe2 N7 90.2(6) . . ?
N11 Fe2 N7 88.4(6) . . ?
N9 Fe2 N7 90.2(6) . . ?
N12 Fe2 N8 89.4(6) . . ?
N10 Fe2 N8 90.0(6) . . ?
N11 Fe2 N8 93.4(6) . . ?
N9 Fe2 N8 88.0(6) . . ?
N7 Fe2 N8 178.1(6) . . ?
C16 N6 Fe1 170.4(15) . . ?
C15 N5 Fe1 168.2(16) . . ?
C13 N3 Fe1 163.7(16) . . ?
C14 N4 Fe1 172.0(16) . . ?
N6 C16 Au3 176.7(16) . . ?
C1 N1 C6 116.4(7) . . ?
C1 N1 Fe1 117.9(11) . . ?
C6 N1 Fe1 125.7(11) . . ?
C32 N12 Fe2 166.7(16) . . ?
C12 N2 C7 115.2(8) . . ?
C12 N2 Fe1 120.9(11) . . ?
C7 N2 Fe1 123.8(11) . . ?
N3 C13 Au1 177.0(19) . . ?
N12 C32 Au3 174.9(17) . . ?
C17 N7 C22 116.4(7) . . ?
C17 N7 Fe2 121.0(12) . . ?
C22 N7 Fe2 122.6(11) . . ?
C29 N9 Fe2 167.4(16) . . ?
C31 N11 Fe2 170.6(17) . . ?
C30 N10 Fe2 168.8(17) . . ?
N7 C22 C21 123.4(16) . . ?
N7 C22 H22 118.1 . . ?
C21 C22 H22 118.5 . . ?
N1 C1 C2 121.3(16) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.2 . . ?
N7 C17 C18 122.2(16) . . ?
N7 C17 H17 119.0 . . ?
C18 C17 H17 118.8 . . ?
C5 C6 N1 126.1(16) . . ?
C5 C6 H6 117.1 . . ?
N1 C6 H6 116.8 . . ?
C23 N8 C28 114.9(9) . . ?
C23 N8 Fe2 123.7(13) . . ?
C28 N8 Fe2 121.2(11) . . ?
C2 C3 C5 116.3(7) . . ?
C2 C3 C4 120.7(15) . . ?
C5 C3 C4 123.0(16) . . ?
C18 C19 C21 114.7(7) . . ?
C18 C19 C20 121.8(19) . . ?
C21 C19 C20 123.4(19) . . ?
C19 C21 C22 123.1(17) . . ?
C19 C21 H21 118.8 . . ?
C22 C21 H21 118.1 . . ?
C3 C2 C1 118.8(16) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.5 . . ?
C19 C18 C17 120.2(16) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 120.2 . . ?
C6 C5 C3 121.1(16) . . ?
C6 C5 H5 119.5 . . ?
C3 C5 H5 119.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C27 C28 N8 122.4(15) . . ?
C27 C28 H28 118.9 . . ?
N8 C28 H28 118.7 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.2 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C12 C11 126.4(16) . . ?
N2 C12 H12 116.6 . . ?
C11 C12 H12 116.9 . . ?
N10 C30 Au4 176.2(17) . 2_757 ?
N11 C31 Au2 178.2(17) . 2_756 ?
C11 C9 C8 117.1(10) . . ?
C11 C9 C10 116.6(15) . . ?
C8 C9 C10 126.3(13) . . ?
C25 C24 C23 116.2(16) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
C27 C25 C24 117.5(11) . . ?
C27 C25 C26 120.3(12) . . ?
C24 C25 C26 122.2(11) . . ?
C7 C8 C9 118.1(16) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 120.7 . . ?
C9 C11 C12 121.7(17) . . ?
C9 C11 H11 119.4 . . ?
C12 C11 H11 118.9 . . ?
C25 C27 C28 122.4(16) . . ?
C25 C27 H27 118.7 . . ?
C28 C27 H27 118.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.0 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C14 Au4 174.9(16) . 2_746 ?
N8 C23 C24 126.6(16) . . ?
N8 C23 H23 116.9 . . ?
C24 C23 H23 116.5 . . ?
C8 C7 N2 121.5(17) . . ?
C8 C7 H7 119.1 . . ?
N2 C7 H7 119.4 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 109.4 . . ?
C25 C26 H26C 109.4 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.153