# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-298K
_database_code_depnum_ccdc_archive 'CCDC 1504376'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2016-06-04
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C28 H16 Au2 Fe2 N14)'
_chemical_formula_sum            'C14 H8 Au Fe N7'
_chemical_formula_weight         527.08
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84508 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C  2/m '
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      12
_cell_length_a                   11.5618(11)
_cell_length_b                   15.3114(18)
_cell_length_c                   10.1474(14)
_cell_angle_alpha                90
_cell_angle_beta                 124.673(3)
_cell_angle_gamma                90
_cell_volume                     1477.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    4277
_cell_measurement_theta_min      7.05
_cell_measurement_theta_max      54.81

_exptl_crystal_description       rodlike
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    10.910
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.3696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984.0
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4106
_diffrn_reflns_theta_full        26.9975
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9733
_diffrn_measured_fraction_theta_max 0.9733
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1394
_reflns_number_total             1686
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.1980
_refine_diff_density_min         -1.5249
_refine_diff_density_rms         0.2968
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             5.7809
_refine_ls_goodness_of_fit_ref   0.9903
_refine_ls_hydrogen_treatment    mix
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      0.9903
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1197
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.81121(5) 0.5 1.87425(4) 0.0393(2) Uani 1.000000 2 S T P
Fe1 Fe 0.79011(15) 0.5 1.36052(15) 0.0297(3) Uani 1.000000 2 S T P
N1 N 0.6645(7) 0.6119(4) 1.2792(7) 0.0355(14) Uani 1.000000 1 . . .
N2 N 0.9293(7) 0.5903(4) 1.4519(7) 0.0335(13) Uani 1.000000 1 . . .
N3 N 1.0 0.7309(6) 1.5 0.043(2) Uani 1.000000 2 S T P
N4 N 0.7880(10) 0.5 1.5517(12) 0.040(2) Uani 1.000000 2 S T P
N5 N 0.7940(10) 0.5 2.1724(12) 0.037(2) Uani 1.000000 2 S T P
C1 C 0.5234(9) 0.6198(6) 1.1892(11) 0.049(2) Uani 1.000000 1 . . .
H1 H 0.4700(9) 0.5689(6) 1.1534(11) 0.059(3) Uiso 1.000000 1 R . .
C2 C 0.4527(10) 0.6989(7) 1.1466(13) 0.058(3) Uani 1.000000 1 . . .
H2 H 0.3550(10) 0.7002(7) 1.0879(13) 0.069(3) Uiso 1.000000 1 R . .
C3 C 0.5280(11) 0.7751(7) 1.1918(12) 0.059(3) Uani 1.000000 1 . . .
H3 H 0.4823(11) 0.8288(7) 1.1608(12) 0.071(3) Uiso 1.000000 1 R . .
C4 C 0.6740(10) 0.7707(6) 1.2848(11) 0.052(2) Uani 1.000000 1 . . .
H4 H 0.7280(10) 0.8213(6) 1.3194(11) 0.062(3) Uiso 1.000000 1 R . .
C5 C 0.7381(9) 0.6883(5) 1.3253(9) 0.0366(17) Uani 1.000000 1 . . .
C6 C 0.8910(8) 0.6751(5) 1.4284(9) 0.0345(16) Uani 1.000000 1 . . .
C7 C 0.7997(13) 0.5 1.6728(14) 0.041(3) Uani 1.000000 2 S T P
C8 C 0.8066(12) 0.5 2.0663(14) 0.037(2) Uani 1.000000 2 S T P

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.0503(3) 0.0424(3) 0.0310(3) -0.000000 0.0265(2) 0.000000
Fe1 0.0326(8) 0.0316(7) 0.0248(7) -0.000000 0.0162(6) 0.000000
N1 0.038(3) 0.034(3) 0.031(3) -0.000(3) 0.018(3) 0.000(2)
N2 0.040(3) 0.029(3) 0.026(3) 0.001(3) 0.015(3) 0.000(2)
N3 0.042(5) 0.033(5) 0.048(6) -0.000000 0.021(5) 0.000000
N4 0.044(5) 0.032(5) 0.035(5) -0.000000 0.018(4) 0.000000
N5 0.033(5) 0.039(5) 0.037(5) -0.000000 0.019(4) 0.000000
C1 0.040(4) 0.047(5) 0.046(5) -0.002(4) 0.016(4) 0.003(4)
C2 0.044(5) 0.067(6) 0.067(6) 0.015(5) 0.035(5) 0.010(5)
C3 0.058(5) 0.048(5) 0.054(6) 0.021(4) 0.022(5) 0.009(4)
C4 0.059(5) 0.037(4) 0.048(5) 0.008(4) 0.023(5) 0.002(4)
C5 0.042(4) 0.035(4) 0.028(3) 0.005(3) 0.017(3) 0.003(3)
C6 0.037(4) 0.029(3) 0.032(4) 0.007(3) 0.017(3) 0.005(3)
C7 0.052(7) 0.034(5) 0.029(5) -0.000000 0.018(5) 0.000000
C8 0.040(6) 0.040(6) 0.034(6) -0.000000 0.023(5) 0.000000

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
Au1 C7 1.971(13) . ?
Au1 C8 1.980(12) . ?
Fe1 N1 2.089(7) 4_565 ?
Fe1 N1 2.089(7) . ?
Fe1 N2 1.914(6) 4_565 ?
Fe1 N2 1.914(6) . ?
Fe1 N4 1.955(11) . ?
Fe1 N5 1.935(11) 1_554 ?
N1 C1 1.348(11) . ?
N1 C5 1.362(10) . ?
N2 N2 1.346(13) 2_758 ?
N2 C6 1.349(10) . ?
N3 C6 1.343(10) 2_758 ?
N3 C6 1.343(10) . ?
N4 C7 1.157(18) . ?
N5 C8 1.166(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(12) . ?
C5 C6 1.468(12) . ?

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
C8 Au1 C7 175.6(5) . . ?
N1 Fe1 N1 110.3(4) 4_565 . ?
N2 Fe1 N1 78.6(3) 4_565 4_565 ?
N2 Fe1 N1 171.1(2) . 4_565 ?
N2 Fe1 N1 78.6(3) . . ?
N2 Fe1 N1 171.1(2) 4_565 . ?
N2 Fe1 N2 92.5(4) 4_565 . ?
N4 Fe1 N1 89.6(2) . 4_565 ?
N4 Fe1 N1 89.6(2) . . ?
N4 Fe1 N2 90.1(3) . . ?
N4 Fe1 N2 90.1(3) . 4_565 ?
N5 Fe1 N1 90.7(2) 1_554 . ?
N5 Fe1 N1 90.7(2) 1_554 4_565 ?
N5 Fe1 N2 89.6(3) 1_554 . ?
N5 Fe1 N2 89.6(3) 1_554 4_565 ?
N5 Fe1 N4 179.5(4) 1_554 . ?
C1 N1 Fe1 130.0(6) . . ?
C5 N1 Fe1 114.2(5) . . ?
C5 N1 C1 115.8(7) . . ?
N2 N2 Fe1 133.74(19) 2_758 . ?
C6 N2 Fe1 120.6(5) . . ?
C6 N3 C6 101.1(9) 2_758 . ?
C7 N4 Fe1 173.9(11) . . ?
C8 N5 Fe1 175.2(10) . 1_556 ?
H1 C1 N1 117.9(5) . . ?
C2 C1 N1 124.1(9) . . ?
C2 C1 H1 117.9(6) . . ?
H2 C2 C1 120.3(6) . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 H2 120.3(5) . . ?
H3 C3 C2 120.6(5) . . ?
C4 C3 C2 118.7(9) . . ?
C4 C3 H3 120.6(6) . . ?
H4 C4 C3 120.7(6) . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7(5) . . ?
C4 C5 N1 123.3(7) . . ?
C6 C5 N1 113.0(6) . . ?
C6 C5 C4 123.6(7) . . ?
N3 C6 N2 113.8(7) . . ?
C5 C6 N2 113.5(7) . . ?
C5 C6 N3 132.6(7) . . ?
N4 C7 Au1 177.6(12) . . ?
N5 C8 Au1 175.4(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-373K
_database_code_depnum_ccdc_archive 'CCDC 1504377'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 Au Fe N7'
_chemical_formula_weight         527.09

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   'C  2/m '
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   11.604(2)
_cell_length_b                   15.736(2)
_cell_length_c                   10.479(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.337(7)
_cell_angle_gamma                90.00
_cell_volume                     1598.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    3658
_cell_measurement_theta_min      6.96
_cell_measurement_theta_max      54.96

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    10.082
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      373(2)
_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  
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5172
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1627
_reflns_number_gt                1029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1577
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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
Au1 Au 0.28077(6) 0.0000 0.85193(6) 0.0783(3) Uani 1 2 d S . .
Fe1 Fe 0.28019(15) 0.0000 0.35342(17) 0.0534(4) Uani 1 2 d S . .
N1 N 0.4309(6) 0.0956(3) 0.4526(8) 0.0592(15) Uani 1 1 d . . .
N2 N 0.1642(7) 0.1263(4) 0.2771(8) 0.0664(17) Uani 1 1 d . . .
N3 N 0.5000 0.2316(5) 0.5000 0.069(3) Uani 1 2 d S . .
N4 N 0.2480(14) 0.0000 0.5359(15) 0.083(3) Uani 1 2 d S . .
N5 N 0.2788(12) 0.0000 0.1488(14) 0.074(3) Uani 1 2 d S . .
C1 C 0.0283(10) 0.1399(6) 0.1905(12) 0.086(3) Uani 1 1 d . . .
H1A H -0.0297 0.0928 0.1520 0.104 Uiso 1 1 calc R . .
C2 C -0.0312(11) 0.2198(8) 0.1545(15) 0.103(3) Uani 1 1 d . . .
H2A H -0.1265 0.2263 0.0941 0.123 Uiso 1 1 calc R . .
C3 C 0.0536(13) 0.2886(7) 0.2102(15) 0.105(4) Uani 1 1 d . . .
H3A H 0.0169 0.3432 0.1886 0.127 Uiso 1 1 calc R . .
C4 C 0.1943(11) 0.2767(5) 0.2988(12) 0.081(3) Uani 1 1 d . . .
H4A H 0.2536 0.3231 0.3369 0.097 Uiso 1 1 calc R . .
C5 C 0.2458(8) 0.1959(5) 0.3301(9) 0.061(2) Uani 1 1 d . . .
C6 C 0.3926(9) 0.1774(4) 0.4262(10) 0.0601(19) Uani 1 1 d . . .
C7 C 0.2608(19) 0.0000 0.650(2) 0.087(4) Uani 1 2 d S . .
C8 C 0.2857(14) 0.0000 0.0435(15) 0.068(3) Uani 1 2 d S . .

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
Au1 0.1144(5) 0.0722(4) 0.0712(4) 0.000 0.0656(4) 0.000
Fe1 0.0650(9) 0.0495(8) 0.0480(9) 0.000 0.0326(8) 0.000
N1 0.059(3) 0.049(3) 0.061(4) 0.000(3) 0.028(3) -0.002(3)
N2 0.066(4) 0.072(4) 0.055(4) 0.007(3) 0.029(4) 0.009(3)
N3 0.082(7) 0.046(5) 0.075(7) 0.000 0.040(6) 0.000
N4 0.135(10) 0.065(6) 0.085(8) 0.000 0.083(9) 0.000
N5 0.089(7) 0.078(6) 0.060(7) 0.000 0.044(6) 0.000
C1 0.078(6) 0.092(6) 0.081(7) 0.011(6) 0.038(6) 0.012(6)
C2 0.077(7) 0.115(8) 0.107(10) 0.018(7) 0.045(7) 0.025(7)
C3 0.103(9) 0.102(8) 0.113(10) 0.019(7) 0.060(8) 0.035(7)
C4 0.082(6) 0.065(5) 0.091(7) 0.010(5) 0.044(6) 0.014(5)
C5 0.068(6) 0.057(4) 0.056(5) 0.003(4) 0.032(5) 0.005(4)
C6 0.076(5) 0.047(4) 0.057(5) 0.004(4) 0.037(5) 0.004(4)
C7 0.150(13) 0.046(6) 0.099(11) 0.000 0.090(12) 0.000
C8 0.094(9) 0.070(6) 0.055(7) 0.000 0.051(8) 0.000

_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
Au1 C8 1.977(12) 1_556 ?
Au1 C7 1.995(16) . ?
Fe1 N1 2.098(6) . ?
Fe1 N1 2.098(6) 6 ?
Fe1 N5 2.135(12) . ?
Fe1 N4 2.140(11) . ?
Fe1 N2 2.285(6) 6 ?
Fe1 N2 2.285(6) . ?
N1 C6 1.340(9) . ?
N1 N1 1.344(12) 2_656 ?
N2 C1 1.335(11) . ?
N2 C5 1.352(10) . ?
N3 C6 1.349(9) . ?
N3 C6 1.349(9) 2_656 ?
N4 C7 1.124(18) . ?
N5 C8 1.149(17) . ?
C1 C2 1.385(14) . ?
C1 H1A 0.9300 . ?
C2 C3 1.360(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.378(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.454(11) . ?
C8 Au1 1.977(12) 1_554 ?

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
C8 Au1 C7 175.8(6) 1_556 . ?
N1 Fe1 N1 91.6(3) . 6 ?
N1 Fe1 N5 92.4(3) . . ?
N1 Fe1 N5 92.4(3) 6 . ?
N1 Fe1 N4 93.7(3) . . ?
N1 Fe1 N4 93.7(3) 6 . ?
N5 Fe1 N4 171.3(4) . . ?
N1 Fe1 N2 165.3(2) . 6 ?
N1 Fe1 N2 73.7(2) 6 6 ?
N5 Fe1 N2 88.3(2) . 6 ?
N4 Fe1 N2 87.4(2) . 6 ?
N1 Fe1 N2 73.7(2) . . ?
N1 Fe1 N2 165.3(2) 6 . ?
N5 Fe1 N2 88.3(2) . . ?
N4 Fe1 N2 87.4(2) . . ?
N2 Fe1 N2 120.9(4) 6 . ?
C6 N1 N1 106.2(4) . 2_656 ?
C6 N1 Fe1 119.6(5) . . ?
N1 N1 Fe1 134.19(16) 2_656 . ?
C1 N2 C5 116.7(7) . . ?
C1 N2 Fe1 128.7(6) . . ?
C5 N2 Fe1 114.6(5) . . ?
C6 N3 C6 101.6(8) . 2_656 ?
C7 N4 Fe1 165.3(15) . . ?
C8 N5 Fe1 176.3(13) . . ?
N2 C1 C2 123.8(10) . . ?
N2 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 118.1(10) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 119.4(10) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 119.3(10) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N2 C5 C4 122.7(8) . . ?
N2 C5 C6 114.3(6) . . ?
C4 C5 C6 123.0(8) . . ?
N1 C6 N3 113.1(7) . . ?
N1 C6 C5 117.8(7) . . ?
N3 C6 C5 129.1(6) . . ?
N4 C7 Au1 179.3(17) . . ?
N5 C8 Au1 175.3(14) . 1_554 ?

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
N1 Fe1 N1 C6 179.4(4) 6 . . . ?
N5 Fe1 N1 C6 86.9(6) . . . . ?
N4 Fe1 N1 C6 -86.8(6) . . . . ?
N2 Fe1 N1 C6 179.4(8) 6 . . . ?
N2 Fe1 N1 C6 -0.6(5) . . . . ?
N1 Fe1 N1 N1 -2.3(11) 6 . . 2_656 ?
N5 Fe1 N1 N1 -94.8(10) . . . 2_656 ?
N4 Fe1 N1 N1 91.5(10) . . . 2_656 ?
N2 Fe1 N1 N1 -2.3(17) 6 . . 2_656 ?
N2 Fe1 N1 N1 177.7(10) . . . 2_656 ?
N1 Fe1 N2 C1 -178.4(8) . . . . ?
N1 Fe1 N2 C1 -178.3(10) 6 . . . ?
N5 Fe1 N2 C1 88.6(8) . . . . ?
N4 Fe1 N2 C1 -83.8(8) . . . . ?
N2 Fe1 N2 C1 1.6(10) 6 . . . ?
N1 Fe1 N2 C5 0.3(5) . . . . ?
N1 Fe1 N2 C5 0.4(12) 6 . . . ?
N5 Fe1 N2 C5 -92.6(6) . . . . ?
N4 Fe1 N2 C5 95.0(6) . . . . ?
N2 Fe1 N2 C5 -179.7(4) 6 . . . ?
N1 Fe1 N4 C7 -45.91(16) . . . . ?
N1 Fe1 N4 C7 45.91(16) 6 . . . ?
N5 Fe1 N4 C7 180.000(16) . . . . ?
N2 Fe1 N4 C7 119.43(18) 6 . . . ?
N2 Fe1 N4 C7 -119.43(18) . . . . ?
N1 Fe1 N5 C8 45.84(16) . . . . ?
N1 Fe1 N5 C8 -45.84(16) 6 . . . ?
N4 Fe1 N5 C8 180.000(15) . . . . ?
N2 Fe1 N5 C8 -119.49(18) 6 . . . ?
N2 Fe1 N5 C8 119.49(18) . . . . ?
C5 N2 C1 C2 -0.6(13) . . . . ?
Fe1 N2 C1 C2 178.1(8) . . . . ?
N2 C1 C2 C3 0.3(18) . . . . ?
C1 C2 C3 C4 0.3(19) . . . . ?
C2 C3 C4 C5 -0.5(17) . . . . ?
C1 N2 C5 C4 0.3(11) . . . . ?
Fe1 N2 C5 C4 -178.6(6) . . . . ?
C1 N2 C5 C6 178.8(8) . . . . ?
Fe1 N2 C5 C6 -0.1(8) . . . . ?
C3 C4 C5 N2 0.2(13) . . . . ?
C3 C4 C5 C6 -178.1(10) . . . . ?
N1 N1 C6 N3 -0.1(10) 2_656 . . . ?
Fe1 N1 C6 N3 178.6(4) . . . . ?
N1 N1 C6 C5 -177.9(8) 2_656 . . . ?
Fe1 N1 C6 C5 0.8(9) . . . . ?
C6 N3 C6 N1 0.0(4) 2_656 . . . ?
C6 N3 C6 C5 177.5(11) 2_656 . . . ?
N2 C5 C6 N1 -0.5(11) . . . . ?
C4 C5 C6 N1 178.1(7) . . . . ?
N2 C5 C6 N3 -177.8(7) . . . . ?
C4 C5 C6 N3 0.7(13) . . . . ?
Fe1 N4 C7 Au1 180.0(2) . . . . ?
C8 Au1 C7 N4 0.0(3) 1_556 . . . ?
Fe1 N5 C8 Au1 180.000(19) . . . 1_554 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.153
