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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Sato, Osamu'
_publ_contact_author_email       sato@cm.kyushu-u.ac.jp

_publ_section_title              
;
Mixed-metal complex [Fe(bipe)(Au(CN)2)2MeOH] with gold clusters:
a novel two-dimensional polyrotaxane net clipped by aurophilic
interaction
;
loop_
_publ_author_name
H.Xu
G.Juhasz
K.Yoshizawa
M.Takahashi
S.Kanegawa
O.Sato

# Attachment '- shelxs.cif'

data_shelxs
_database_code_depnum_ccdc_archive 'CCDC 709704'
#TrackingRef '- shelxs.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Au2 Fe N6 O'
_chemical_formula_weight         769.13

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.227(3)
_cell_length_b                   10.992(4)
_cell_length_c                   13.404(6)
_cell_angle_alpha                79.213(19)
_cell_angle_beta                 79.168(19)
_cell_angle_gamma                74.060(18)
_cell_volume                     995.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3410
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_absorpt_coefficient_mu    15.443
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.2053
_exptl_absorpt_correction_T_max  0.3073
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
ABSCOR by T.Higashi 8 March, 1995
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6473
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3410
_reflns_number_gt                3293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0276P)^2^+0.8064P] 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     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3410
_refine_ls_number_parameters     249
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
N6 N 0.1394(5) 0.4542(4) 0.7449(3) 0.0106(8) Uani 1 1 d . . .
C16 C 0.2538(7) 0.4588(5) 0.8116(4) 0.0146(10) Uani 1 1 d . . .
H16 H 0.2877 0.3875 0.8603 0.018 Uiso 1 1 calc R . .
C14 C 0.1590(6) 0.6670(5) 0.6722(3) 0.0093(11) Uani 1 1 d U . .
H14 H 0.1248 0.7363 0.6217 0.011 Uiso 1 1 calc R . .
C15 C 0.0930(7) 0.5585(5) 0.6766(3) 0.0115(10) Uani 1 1 d . . .
H15 H 0.0128 0.5587 0.6299 0.014 Uiso 1 1 calc R . .
C13 C 0.2749(6) 0.6742(5) 0.7415(3) 0.0105(9) Uani 1 1 d . . .
Au1 Au 1.19913(2) 1.137702(18) 0.166483(12) 0.01060(9) Uani 1 1 d . . .
Au2 Au 1.5000 0.5000 0.5000 0.00859(10) Uani 1 2 d S . .
Au3 Au 0.5000 1.0000 0.0000 0.00877(9) Uani 1 2 d S . .
C3 C 0.6726(6) 0.8963(5) 0.0998(3) 0.0114(9) Uani 1 1 d . . .
C9 C 0.4261(6) 0.8332(5) 0.4665(3) 0.0119(9) Uani 1 1 d . . .
H9 H 0.2949 0.8534 0.4599 0.014 Uiso 1 1 calc R . .
C10 C 0.5653(7) 0.7919(5) 0.3853(4) 0.0111(10) Uani 1 1 d . . .
H10 H 0.5240 0.7834 0.3258 0.013 Uiso 1 1 calc R . .
C8 C 0.4811(6) 0.8446(4) 0.5576(3) 0.0108(9) Uani 1 1 d . . .
C6 C 0.8112(7) 0.7744(5) 0.4767(4) 0.0123(10) Uani 1 1 d . . .
H6 H 0.9433 0.7550 0.4812 0.015 Uiso 1 1 calc R . .
C7 C 0.6818(7) 0.8128(5) 0.5605(3) 0.0132(10) Uani 1 1 d . . .
H7 H 0.7275 0.8178 0.6197 0.016 Uiso 1 1 calc R . .
C2 C 1.3033(6) 0.5611(5) 0.4046(3) 0.0095(9) Uani 1 1 d . . .
C12 C 0.3423(6) 0.7906(5) 0.7448(3) 0.0124(9) Uani 1 1 d . . .
H12A H 0.4750 0.7628 0.7598 0.015 Uiso 1 1 calc R . .
H12B H 0.2629 0.8324 0.8015 0.015 Uiso 1 1 calc R . .
C11 C 0.3366(7) 0.8892(5) 0.6482(4) 0.0123(9) Uani 1 1 d . . .
H11A H 0.2069 0.9122 0.6294 0.015 Uiso 1 1 calc R . .
H11B H 0.3613 0.9657 0.6635 0.015 Uiso 1 1 calc R . .
C17 C 0.3238(7) 0.5634(5) 0.8120(4) 0.0131(10) Uani 1 1 d . . .
H17 H 0.4042 0.5603 0.8595 0.016 Uiso 1 1 calc R . .
C1 C 1.1377(7) 0.9703(5) 0.2239(3) 0.0127(10) Uani 1 1 d . . .
C5 C 1.2064(7) 0.7459(5) 0.0303(4) 0.0180(11) Uani 1 1 d . . .
H5A H 1.1196 0.7430 -0.0149 0.027 Uiso 1 1 calc R . .
H5B H 1.3384 0.7199 -0.0022 0.027 Uiso 1 1 calc R . .
H5C H 1.1809 0.8316 0.0451 0.027 Uiso 1 1 calc R . .
C4 C 1.2417(7) 1.3120(5) 0.1132(4) 0.0132(10) Uani 1 1 d . . .
Fe4 Fe 0.97587(9) 0.71241(6) 0.25483(4) 0.00760(15) Uani 1 1 d . . .
N3 N 0.7729(5) 0.8342(4) 0.1575(3) 0.0117(8) Uani 1 1 d . . .
N5 N 0.7589(5) 0.7633(4) 0.3890(3) 0.0104(8) Uani 1 1 d . . .
N2 N 1.1870(5) 0.6019(4) 0.3519(3) 0.0128(8) Uani 1 1 d . . .
N1 N 1.0911(6) 0.8773(4) 0.2520(3) 0.0141(9) Uani 1 1 d . . .
N4 N 1.2608(6) 1.4120(5) 0.0855(3) 0.0187(10) Uani 1 1 d . . .
O1 O 1.1769(4) 0.6618(3) 0.1234(2) 0.0138(7) Uani 1 1 d . . .

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
N6 0.0098(18) 0.016(2) 0.0061(18) -0.0005(17) 0.0009(15) -0.0055(16)
C16 0.018(2) 0.016(3) 0.012(2) 0.000(2) -0.0056(19) -0.007(2)
C14 0.0091(13) 0.0110(13) 0.0078(13) -0.0006(9) -0.0018(9) -0.0026(9)
C15 0.013(2) 0.013(3) 0.010(2) 0.0014(19) -0.0020(18) -0.0079(19)
C13 0.009(2) 0.015(2) 0.007(2) -0.0029(19) 0.0018(17) -0.0026(18)
Au1 0.01087(12) 0.01242(14) 0.00983(12) -0.00174(9) -0.00014(7) -0.00588(9)
Au2 0.00752(14) 0.01155(16) 0.00759(14) 0.00127(11) -0.00467(10) -0.00322(11)
Au3 0.00794(14) 0.01199(16) 0.00520(14) 0.00181(11) -0.00302(9) -0.00117(11)
C3 0.010(2) 0.016(2) 0.009(2) 0.000(2) -0.0016(18) -0.0059(19)
C9 0.008(2) 0.015(2) 0.013(2) 0.003(2) -0.0005(18) -0.0088(19)
C10 0.013(2) 0.013(2) 0.013(2) -0.003(2) -0.0032(18) -0.009(2)
C8 0.015(2) 0.005(2) 0.012(2) 0.0001(19) 0.0011(18) -0.0036(19)
C6 0.010(2) 0.015(3) 0.013(2) 0.000(2) -0.0065(18) -0.0024(19)
C7 0.015(2) 0.020(3) 0.008(2) -0.005(2) -0.0023(18) -0.008(2)
C2 0.009(2) 0.012(2) 0.008(2) 0.0035(19) -0.0030(18) -0.0043(18)
C12 0.012(2) 0.015(2) 0.010(2) -0.0019(19) 0.0002(17) -0.0047(19)
C11 0.012(2) 0.010(2) 0.014(2) -0.001(2) 0.0010(18) -0.0045(18)
C17 0.014(2) 0.017(3) 0.011(2) -0.003(2) -0.0074(18) -0.005(2)
C1 0.012(2) 0.019(3) 0.009(2) -0.002(2) -0.0003(17) -0.007(2)
C5 0.025(3) 0.018(3) 0.010(2) -0.001(2) 0.009(2) -0.012(2)
C4 0.012(2) 0.014(3) 0.015(2) -0.004(2) -0.0010(18) -0.0056(19)
Fe4 0.0073(3) 0.0105(3) 0.0052(3) 0.0009(3) -0.0025(2) -0.0028(3)
N3 0.0093(18) 0.014(2) 0.0123(18) -0.0020(17) -0.0026(16) -0.0026(16)
N5 0.0094(18) 0.011(2) 0.0112(19) 0.0004(16) -0.0016(15) -0.0039(16)
N2 0.0108(19) 0.015(2) 0.0127(19) 0.0009(17) -0.0030(16) -0.0043(17)
N1 0.0122(19) 0.014(2) 0.016(2) -0.0040(18) 0.0001(16) -0.0038(17)
N4 0.018(2) 0.021(3) 0.018(2) -0.0043(19) -0.0025(17) -0.0041(19)
O1 0.0153(16) 0.0147(18) 0.0085(15) -0.0002(14) 0.0020(13) -0.0026(14)

_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
N6 C15 1.333(6) . ?
N6 C16 1.343(6) . ?
N6 Fe4 2.209(4) 2_666 ?
C16 C17 1.378(7) . ?
C16 H16 0.9300 . ?
C14 C15 1.388(6) . ?
C14 C13 1.389(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C13 C17 1.400(7) . ?
C13 C12 1.499(6) . ?
Au1 C1 1.991(5) . ?
Au1 C4 2.001(5) . ?
Au1 Au3 3.1035(11) 1_655 ?
Au2 C2 1.986(4) . ?
Au2 C2 1.986(5) 2_866 ?
Au3 C3 1.980(5) 2_675 ?
Au3 C3 1.980(5) . ?
Au3 Au1 3.1035(11) 1_455 ?
Au3 Au1 3.1035(11) 2_775 ?
C3 N3 1.154(6) . ?
C9 C10 1.387(7) . ?
C9 C8 1.391(6) . ?
C9 H9 0.9300 . ?
C10 N5 1.356(6) . ?
C10 H10 0.9300 . ?
C8 C7 1.402(6) . ?
C8 C11 1.506(6) . ?
C6 N5 1.337(6) . ?
C6 C7 1.371(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C2 N2 1.142(6) . ?
C12 C11 1.525(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17 0.9300 . ?
C1 N1 1.140(6) . ?
C5 O1 1.427(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 N4 1.130(7) . ?
Fe4 O1 2.117(3) . ?
Fe4 N3 2.152(4) . ?
Fe4 N2 2.153(4) . ?
Fe4 N1 2.184(4) . ?
Fe4 N5 2.200(4) . ?
Fe4 N6 2.209(4) 2_666 ?

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
C15 N6 C16 116.4(4) . . ?
C15 N6 Fe4 119.8(3) . 2_666 ?
C16 N6 Fe4 123.8(3) . 2_666 ?
N6 C16 C17 123.7(5) . . ?
N6 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N6 C15 C14 123.0(4) . . ?
N6 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C14 C13 C17 114.9(4) . . ?
C14 C13 C12 124.3(4) . . ?
C17 C13 C12 120.8(4) . . ?
C1 Au1 C4 175.90(19) . . ?
C1 Au1 Au3 87.78(14) . 1_655 ?
C4 Au1 Au3 95.92(14) . 1_655 ?
C2 Au2 C2 179.998(1) . 2_866 ?
C3 Au3 C3 179.999(1) 2_675 . ?
C3 Au3 Au1 86.50(14) 2_675 1_455 ?
C3 Au3 Au1 93.50(14) . 1_455 ?
C3 Au3 Au1 93.50(14) 2_675 2_775 ?
C3 Au3 Au1 86.50(14) . 2_775 ?
Au1 Au3 Au1 180.0 1_455 2_775 ?
N3 C3 Au3 179.0(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N5 C10 C9 122.8(4) . . ?
N5 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C9 C8 C7 115.8(4) . . ?
C9 C8 C11 122.9(4) . . ?
C7 C8 C11 121.3(4) . . ?
N5 C6 C7 123.9(4) . . ?
N5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N2 C2 Au2 176.5(4) . . ?
C13 C12 C11 116.5(4) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C8 C11 C12 114.2(4) . . ?
C8 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C8 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C16 C17 C13 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C13 C17 H17 119.7 . . ?
N1 C1 Au1 174.6(4) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C4 Au1 177.7(5) . . ?
O1 Fe4 N3 89.97(14) . . ?
O1 Fe4 N2 90.02(14) . . ?
N3 Fe4 N2 175.99(15) . . ?
O1 Fe4 N1 90.20(14) . . ?
N3 Fe4 N1 87.74(15) . . ?
N2 Fe4 N1 88.25(15) . . ?
O1 Fe4 N5 177.93(13) . . ?
N3 Fe4 N5 88.74(15) . . ?
N2 Fe4 N5 91.39(15) . . ?
N1 Fe4 N5 91.37(14) . . ?
O1 Fe4 N6 89.04(13) . 2_666 ?
N3 Fe4 N6 91.84(15) . 2_666 ?
N2 Fe4 N6 92.17(15) . 2_666 ?
N1 Fe4 N6 179.13(15) . 2_666 ?
N5 Fe4 N6 89.39(14) . 2_666 ?
C3 N3 Fe4 175.4(4) . . ?
C6 N5 C10 116.5(4) . . ?
C6 N5 Fe4 121.6(3) . . ?
C10 N5 Fe4 121.8(3) . . ?
C2 N2 Fe4 169.4(4) . . ?
C1 N1 Fe4 161.0(4) . . ?
C5 O1 Fe4 125.2(3) . . ?

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
C15 N6 C16 C17 -0.4(7) . . . . ?
Fe4 N6 C16 C17 -179.3(4) 2_666 . . . ?
C16 N6 C15 C14 0.7(7) . . . . ?
Fe4 N6 C15 C14 179.6(3) 2_666 . . . ?
C13 C14 C15 N6 -1.7(7) . . . . ?
C15 C14 C13 C17 2.2(6) . . . . ?
C15 C14 C13 C12 -176.5(4) . . . . ?
C3 Au3 C3 N3 86(22) 2_675 . . . ?
Au1 Au3 C3 N3 121(23) 1_455 . . . ?
Au1 Au3 C3 N3 -59(23) 2_775 . . . ?
C8 C9 C10 N5 -1.4(7) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
C10 C9 C8 C11 179.9(4) . . . . ?
N5 C6 C7 C8 -0.7(8) . . . . ?
C9 C8 C7 C6 0.6(7) . . . . ?
C11 C8 C7 C6 -178.9(4) . . . . ?
C2 Au2 C2 N2 -7(16) 2_866 . . . ?
C14 C13 C12 C11 -19.5(6) . . . . ?
C17 C13 C12 C11 161.8(4) . . . . ?
C9 C8 C11 C12 118.0(5) . . . . ?
C7 C8 C11 C12 -62.5(6) . . . . ?
C13 C12 C11 C8 -68.3(5) . . . . ?
N6 C16 C17 C13 1.0(8) . . . . ?
C14 C13 C17 C16 -1.8(7) . . . . ?
C12 C13 C17 C16 176.9(4) . . . . ?
C4 Au1 C1 N1 61(6) . . . . ?
Au3 Au1 C1 N1 -93(5) 1_655 . . . ?
C1 Au1 C4 N4 20(13) . . . . ?
Au3 Au1 C4 N4 174(12) 1_655 . . . ?
Au3 C3 N3 Fe4 63(24) . . . . ?
O1 Fe4 N3 C3 7(4) . . . . ?
N2 Fe4 N3 C3 96(5) . . . . ?
N1 Fe4 N3 C3 97(4) . . . . ?
N5 Fe4 N3 C3 -172(4) . . . . ?
N6 Fe4 N3 C3 -83(4) 2_666 . . . ?
C7 C6 N5 C10 -0.3(7) . . . . ?
C7 C6 N5 Fe4 176.2(4) . . . . ?
C9 C10 N5 C6 1.3(7) . . . . ?
C9 C10 N5 Fe4 -175.2(4) . . . . ?
O1 Fe4 N5 C6 163(4) . . . . ?
N3 Fe4 N5 C6 -145.5(4) . . . . ?
N2 Fe4 N5 C6 30.5(4) . . . . ?
N1 Fe4 N5 C6 -57.8(4) . . . . ?
N6 Fe4 N5 C6 122.6(4) 2_666 . . . ?
O1 Fe4 N5 C10 -21(4) . . . . ?
N3 Fe4 N5 C10 30.7(4) . . . . ?
N2 Fe4 N5 C10 -153.3(4) . . . . ?
N1 Fe4 N5 C10 118.4(4) . . . . ?
N6 Fe4 N5 C10 -61.1(4) 2_666 . . . ?
Au2 C2 N2 Fe4 31(8) . . . . ?
O1 Fe4 N2 C2 102(2) . . . . ?
N3 Fe4 N2 C2 12(4) . . . . ?
N1 Fe4 N2 C2 12(2) . . . . ?
N5 Fe4 N2 C2 -80(2) . . . . ?
N6 Fe4 N2 C2 -169(2) 2_666 . . . ?
Au1 C1 N1 Fe4 30(5) . . . . ?
O1 Fe4 N1 C1 56.3(12) . . . . ?
N3 Fe4 N1 C1 -33.6(12) . . . . ?
N2 Fe4 N1 C1 146.3(12) . . . . ?
N5 Fe4 N1 C1 -122.3(12) . . . . ?
N6 Fe4 N1 C1 28(11) 2_666 . . . ?
N3 Fe4 O1 C5 36.6(3) . . . . ?
N2 Fe4 O1 C5 -139.4(3) . . . . ?
N1 Fe4 O1 C5 -51.1(4) . . . . ?
N5 Fe4 O1 C5 88(4) . . . . ?
N6 Fe4 O1 C5 128.4(3) 2_666 . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.212