# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1419940'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[(Fc2-NHC)2Au][Cl]'
_chemical_melting_point          N/A
_chemical_formula_moiety         'C23H24N2Fe1, Au, C23H24N2Fe1, Cl, CH2Cl2'
_chemical_formula_sum            'C94 H100 Au2 Cl6 Fe4 N8'
_chemical_formula_weight         2171.85

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.57803(73)
_cell_length_b                   11.91923(33)
_cell_length_c                   27.11100(73)
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 95.0850(8)
_cell_angle_gamma                90.000(0)
_cell_volume                     8876.55(42)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10669
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             4336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.535863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
;
Rigaku AFC-12 with Saturn 724+ CCD
;
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76431
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10185
_reflns_number_gt                9535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?

_refine_special_details          
;
rigid bond restraint was used
because one of the carbon atoms, C24, bound to Au went non-positive
definite.

 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     
'w=1/[σ²(Fo²)+(0.0001P)²+253.1771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10185
_refine_ls_number_parameters     551
_refine_ls_number_restraints     1004
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.010
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6200(2) 0.8169(6) 0.7385(3) 0.0244(13) Uani 1 1 d . U . . .
C2 C 0.6468(3) 0.6666(6) 0.7837(3) 0.0307(16) Uani 1 1 d . U . . .
H2 H 0.6662 0.6208 0.8063 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6047(3) 0.6370(6) 0.7572(3) 0.0292(15) Uani 1 1 d . U . . .
H3 H 0.5889 0.5662 0.7574 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6960(2) 0.8448(6) 0.7922(3) 0.0234(12) Uani 1 1 d . U . . .
C5 C 0.7363(2) 0.8598(6) 0.7654(3) 0.0258(13) Uani 1 1 d . U . . .
C6 C 0.7735(3) 0.9283(6) 0.7857(3) 0.0279(14) Uani 1 1 d . U . . .
H6 H 0.8014 0.9389 0.7680 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7716(2) 0.9822(6) 0.8311(3) 0.0259(13) Uani 1 1 d . U . . .
C8 C 0.7304(3) 0.9635(7) 0.8566(3) 0.0309(15) Uani 1 1 d . U . . .
H8 H 0.7285 0.9981 0.8880 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6921(3) 0.8961(6) 0.8377(3) 0.0295(14) Uani 1 1 d . U . . .
C10 C 0.7400(3) 0.8030(8) 0.7164(3) 0.0410(19) Uani 1 1 d . U . . .
H10A H 0.7367 0.7217 0.7205 0.061 Uiso 1 1 calc R U . . .
H10B H 0.7718 0.8196 0.7046 0.061 Uiso 1 1 calc R U . . .
H10C H 0.7141 0.8305 0.6924 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 1.0555(7) 0.8529(3) 0.0355(17) Uani 1 1 d . U . . .
H11A H 0.8349 1.0106 0.8746 0.053 Uiso 1 1 calc R U . . .
H11B H 0.7987 1.1158 0.8722 0.053 Uiso 1 1 calc R U . . .
H11C H 0.8294 1.0881 0.8263 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6467(3) 0.8828(9) 0.8649(4) 0.053(3) Uani 1 1 d . U . . .
H12A H 0.6187 0.9138 0.8447 0.080 Uiso 1 1 calc R U . . .
H12B H 0.6510 0.9230 0.8965 0.080 Uiso 1 1 calc R U . . .
H12C H 0.6411 0.8030 0.8711 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5465(2) 0.7313(6) 0.6939(3) 0.0229(13) Uani 1 1 d . U . . .
H13A H 0.5370 0.8100 0.6863 0.028 Uiso 1 1 calc R U . . .
H13B H 0.5190 0.6939 0.7083 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5570(2) 0.6723(6) 0.6469(3) 0.0229(12) Uani 1 1 d . U . . .
C15 C 0.5465(3) 0.5577(6) 0.6356(3) 0.0248(13) Uani 1 1 d . U . . .
H15 H 0.5321 0.5058 0.6565 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5615(3) 0.5342(7) 0.5876(3) 0.0315(15) Uani 1 1 d . U . . .
H16 H 0.5585 0.4646 0.5706 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5819(3) 0.6349(7) 0.5701(3) 0.0345(16) Uani 1 1 d . U . . .
H17 H 0.5951 0.6437 0.5391 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5794(3) 0.7194(7) 0.6061(3) 0.0304(14) Uani 1 1 d . U . . .
H18 H 0.5907 0.7944 0.6037 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4518(3) 0.7493(10) 0.5998(4) 0.052(2) Uani 1 1 d . U . . .
H19 H 0.4489 0.7895 0.6296 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4390(3) 0.6379(10) 0.5910(3) 0.0469(19) Uani 1 1 d . U . . .
H20 H 0.4251 0.5891 0.6136 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4504(3) 0.6095(9) 0.5425(3) 0.0427(18) Uani 1 1 d . U . . .
H21 H 0.4459 0.5381 0.5272 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4695(3) 0.7048(9) 0.5211(3) 0.0426(18) Uani 1 1 d . U . . .
H22 H 0.4801 0.7094 0.4888 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4701(3) 0.7927(9) 0.5560(4) 0.050(2) Uani 1 1 d . U . . .
H23 H 0.4807 0.8674 0.5512 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6134(2) 1.1316(5) 0.6849(2) 0.0175(11) Uani 1 1 d . U . . .
C25 C 0.6253(3) 1.2807(6) 0.6372(3) 0.0285(14) Uani 1 1 d . U . . .
H25 H 0.6340 1.3249 0.6102 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6060(3) 1.3176(6) 0.6774(3) 0.0248(13) Uani 1 1 d . U . . .
H26 H 0.5985 1.3933 0.6846 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6476(3) 1.0895(7) 0.6061(3) 0.0272(14) Uani 1 1 d . U . . .
C28 C 0.6970(3) 1.0657(9) 0.6096(3) 0.045(2) Uani 1 1 d . U . . .
C29 C 0.7134(4) 0.9931(11) 0.5749(4) 0.061(3) Uani 1 1 d . U . . .
H29 H 0.7471 0.9765 0.5762 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6822(4) 0.9437(11) 0.5383(4) 0.060(3) Uani 1 1 d . U . . .
C31 C 0.6330(3) 0.9704(9) 0.5367(3) 0.044(2) Uani 1 1 d . U . . .
H31 H 0.6111 0.9377 0.5117 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6151(3) 1.0438(7) 0.5705(3) 0.0284(14) Uani 1 1 d . U . . .
C33 C 0.7322(3) 1.1118(12) 0.6509(4) 0.069(4) Uani 1 1 d . U . . .
H33A H 0.7341 1.1936 0.6478 0.104 Uiso 1 1 calc R U . . .
H33B H 0.7645 1.0792 0.6485 0.104 Uiso 1 1 calc R U . . .
H33C H 0.7207 1.0923 0.6830 0.104 Uiso 1 1 calc R U . . .
C34 C 0.7020(5) 0.8617(16) 0.5017(6) 0.112(6) Uani 1 1 d . U . . .
H34A H 0.6801 0.8599 0.4712 0.169 Uiso 1 1 calc R U . . .
H34B H 0.7042 0.7865 0.5164 0.169 Uiso 1 1 calc R U . . .
H34C H 0.7344 0.8861 0.4940 0.169 Uiso 1 1 calc R U . . .
C35 C 0.5615(3) 1.0652(8) 0.5699(3) 0.0368(18) Uani 1 1 d . U . . .
H35A H 0.5490 1.0288 0.5986 0.055 Uiso 1 1 calc R U . . .
H35B H 0.5449 1.0346 0.5394 0.055 Uiso 1 1 calc R U . . .
H35C H 0.5557 1.1462 0.5713 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5762(2) 1.2258(6) 0.7538(2) 0.0210(12) Uani 1 1 d . U . . .
H36A H 0.5631 1.1500 0.7597 0.025 Uiso 1 1 calc R U . . .
H36B H 0.5485 1.2789 0.7512 0.025 Uiso 1 1 calc R U . . .
C37 C 0.6110(2) 1.2585(6) 0.7971(2) 0.0227(12) Uani 1 1 d . U . . .
C38 C 0.6449(3) 1.1854(7) 0.8241(3) 0.0292(14) Uani 1 1 d . U . . .
H38 H 0.6518 1.1099 0.8160 0.035 Uiso 1 1 calc R U . . .
C39 C 0.6664(3) 1.2469(8) 0.8654(3) 0.0380(17) Uani 1 1 d . U . . .
H39 H 0.6900 1.2189 0.8900 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6468(3) 1.3572(8) 0.8639(3) 0.0366(16) Uani 1 1 d . U . . .
H40 H 0.6551 1.4155 0.8870 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6123(3) 1.3651(7) 0.8215(3) 0.0292(14) Uani 1 1 d . U . . .
H41 H 0.5936 1.4293 0.8113 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5187(3) 1.2391(10) 0.8630(4) 0.052(2) Uani 1 1 d . U . . .
H42 H 0.4978 1.2703 0.8368 0.063 Uiso 1 1 calc R U . . .
C43 C 0.5354(4) 1.1304(10) 0.8649(3) 0.050(2) Uani 1 1 d . U . . .
H43 H 0.5281 1.0739 0.8406 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5655(3) 1.1183(8) 0.9095(3) 0.0362(16) Uani 1 1 d . U . . .
H44 H 0.5822 1.0519 0.9204 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5664(3) 1.2199(7) 0.9348(3) 0.0347(16) Uani 1 1 d . U . . .
H45 H 0.5835 1.2350 0.9661 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5371(3) 1.2967(9) 0.9055(4) 0.0471(19) Uani 1 1 d . U . . .
H46 H 0.5312 1.3729 0.9132 0.057 Uiso 1 1 calc R U . . .
N1 N 0.6302(2) 1.1650(5) 0.6422(2) 0.0227(11) Uani 1 1 d . U . . .
N2 N 0.5990(2) 1.2253(5) 0.7067(2) 0.0193(10) Uani 1 1 d . U . . .
N3 N 0.5894(2) 0.7296(5) 0.7299(2) 0.0220(11) Uani 1 1 d . U . . .
N4 N 0.6558(2) 0.7770(5) 0.7712(2) 0.0250(12) Uani 1 1 d . U . . .
Cl1 Cl 0.5000 0.9713(2) 0.7500 0.0323(5) Uani 1 2 d S TU P . .
Cl2 Cl 0.5000 0.47079(19) 0.7500 0.0219(4) Uani 1 2 d S TU P . .
Cl1A Cl 0.6729(2) 0.5912(6) 1.0224(2) 0.0834(15) Uani 0.65 1 d D U P A 1
Cl2A Cl 0.7061(2) 0.7348(9) 0.9462(3) 0.131(3) Uani 0.65 1 d D U P A 1
C47 C 0.6676(8) 0.7214(13) 0.9935(8) 0.085(6) Uani 0.65 1 d D U P A 1
H47A H 0.6753 0.7809 1.0184 0.101 Uiso 0.65 1 calc R U P A 1
H47B H 0.6335 0.7322 0.9796 0.101 Uiso 0.65 1 calc R U P A 1
Cl3A Cl 0.6820(7) 0.5170(13) 1.0015(7) 0.132(5) Uani 0.35 1 d D U P B 2
Cl4A Cl 0.6819(7) 0.7603(13) 1.0078(7) 0.137(6) Uani 0.35 1 d D U P B 2
C47A C 0.686(2) 0.6433(15) 0.9697(8) 0.112(10) Uani 0.35 1 d D U P B 2
H47C H 0.6595 0.6466 0.9426 0.134 Uiso 0.35 1 calc R U P B 2
H47D H 0.7174 0.6458 0.9546 0.134 Uiso 0.35 1 calc R U P B 2
Fe1 Fe 0.51121(4) 0.66101(9) 0.58451(4) 0.0255(2) Uani 1 1 d . U . . .
Fe2 Fe 0.59206(4) 1.24117(10) 0.86693(4) 0.0272(2) Uani 1 1 d . U . . .
Au1 Au 0.61496(2) 0.97274(2) 0.71121(2) 0.01856(8) Uani 1 1 d . U . . .


_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
C1 N3 1.346(9) . ?
C1 N4 1.353(9) . ?
C1 Au1 2.000(7) . ?
C2 C3 1.358(10) . ?
C2 N4 1.387(9) . ?
C3 N3 1.373(9) . ?
C4 C9 1.389(11) . ?
C4 C5 1.392(10) . ?
C4 N4 1.446(9) . ?
C5 C6 1.388(10) . ?
C5 C10 1.501(11) . ?
C6 C7 1.393(11) . ?
C7 C8 1.400(10) . ?
C7 C11 1.500(10) . ?
C8 C9 1.389(10) . ?
C9 C12 1.516(11) . ?
C13 N3 1.466(8) . ?
C13 C14 1.506(10) . ?
C14 C15 1.423(10) . ?
C14 C18 1.429(10) . ?
C14 Fe1 2.022(7) . ?
C15 C16 1.428(10) . ?
C15 Fe1 2.036(7) . ?
C16 C17 1.425(12) . ?
C16 Fe1 2.048(8) . ?
C17 C18 1.408(12) . ?
C17 Fe1 2.047(8) . ?
C18 Fe1 2.042(8) . ?
C19 C20 1.389(15) . ?
C19 C23 1.427(15) . ?
C19 Fe1 2.020(9) . ?
C20 C21 1.420(13) . ?
C20 Fe1 2.032(9) . ?
C21 C22 1.398(13) . ?
C21 Fe1 2.037(9) . ?
C22 C23 1.410(14) . ?
C22 Fe1 2.049(8) . ?
C23 Fe1 2.048(9) . ?
C24 N2 1.339(8) . ?
C24 N1 1.346(8) . ?
C24 Au1 2.023(6) . ?
C25 C26 1.329(10) . ?
C25 N1 1.391(9) . ?
C26 N2 1.381(8) . ?
C27 C32 1.372(10) . ?
C27 C28 1.386(11) . ?
C27 N1 1.442(9) . ?
C28 C29 1.383(12) . ?
C28 C33 1.519(12) . ?
C29 C30 1.384(14) . ?
C30 C31 1.389(14) . ?
C30 C34 1.528(14) . ?
C31 C32 1.390(11) . ?
C32 C35 1.497(11) . ?
C36 N2 1.472(8) . ?
C36 C37 1.501(9) . ?
C37 C38 1.430(10) . ?
C37 C41 1.431(10) . ?
C37 Fe2 2.018(7) . ?
C38 C39 1.423(11) . ?
C38 Fe2 2.052(7) . ?
C39 C40 1.421(13) . ?
C39 Fe2 2.055(8) . ?
C40 C41 1.429(10) . ?
C40 Fe2 2.054(9) . ?
C41 Fe2 2.033(8) . ?
C42 C43 1.375(16) . ?
C42 C46 1.398(15) . ?
C42 Fe2 2.017(9) . ?
C43 C44 1.412(13) . ?
C43 Fe2 2.042(10) . ?
C44 C45 1.391(12) . ?
C44 Fe2 2.041(9) . ?
C45 C46 1.417(12) . ?
C45 Fe2 2.046(8) . ?
C46 Fe2 2.026(9) . ?
Cl1A C47 1.738(10) . ?
Cl2A C47 1.745(10) . ?
Cl3A C47A 1.744(10) . ?
Cl4A C47A 1.745(10) . ?

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
N3 C1 N4 104.6(6) . . ?
N3 C1 Au1 129.1(5) . . ?
N4 C1 Au1 126.2(5) . . ?
C3 C2 N4 106.3(6) . . ?
C2 C3 N3 106.5(6) . . ?
C9 C4 C5 122.4(7) . . ?
C9 C4 N4 118.5(6) . . ?
C5 C4 N4 119.0(7) . . ?
C6 C5 C4 117.7(7) . . ?
C6 C5 C10 120.6(7) . . ?
C4 C5 C10 121.7(7) . . ?
C5 C6 C7 122.5(7) . . ?
C6 C7 C8 117.4(7) . . ?
C6 C7 C11 122.1(7) . . ?
C8 C7 C11 120.5(7) . . ?
C9 C8 C7 122.2(7) . . ?
C4 C9 C8 117.8(7) . . ?
C4 C9 C12 121.3(7) . . ?
C8 C9 C12 120.9(8) . . ?
N3 C13 C14 110.8(5) . . ?
C15 C14 C18 107.7(6) . . ?
C15 C14 C13 125.4(6) . . ?
C18 C14 C13 126.9(7) . . ?
C15 C14 Fe1 70.0(4) . . ?
C18 C14 Fe1 70.2(4) . . ?
C13 C14 Fe1 125.9(5) . . ?
C14 C15 C16 108.3(6) . . ?
C14 C15 Fe1 69.0(4) . . ?
C16 C15 Fe1 70.0(4) . . ?
C17 C16 C15 107.1(7) . . ?
C17 C16 Fe1 69.6(4) . . ?
C15 C16 Fe1 69.1(4) . . ?
C18 C17 C16 109.0(7) . . ?
C18 C17 Fe1 69.7(4) . . ?
C16 C17 Fe1 69.7(4) . . ?
C17 C18 C14 107.9(7) . . ?
C17 C18 Fe1 70.0(5) . . ?
C14 C18 Fe1 68.7(4) . . ?
C20 C19 C23 107.9(9) . . ?
C20 C19 Fe1 70.4(6) . . ?
C23 C19 Fe1 70.5(5) . . ?
C19 C20 C21 108.3(9) . . ?
C19 C20 Fe1 69.5(6) . . ?
C21 C20 Fe1 69.8(5) . . ?
C22 C21 C20 108.1(9) . . ?
C22 C21 Fe1 70.5(5) . . ?
C20 C21 Fe1 69.4(5) . . ?
C21 C22 C23 108.0(9) . . ?
C21 C22 Fe1 69.5(5) . . ?
C23 C22 Fe1 69.8(5) . . ?
C22 C23 C19 107.7(10) . . ?
C22 C23 Fe1 69.9(5) . . ?
C19 C23 Fe1 68.4(5) . . ?
N2 C24 N1 105.8(5) . . ?
N2 C24 Au1 128.6(5) . . ?
N1 C24 Au1 125.5(5) . . ?
C26 C25 N1 106.9(6) . . ?
C25 C26 N2 107.2(6) . . ?
C32 C27 C28 122.9(7) . . ?
C32 C27 N1 119.3(7) . . ?
C28 C27 N1 117.8(7) . . ?
C29 C28 C27 117.5(8) . . ?
C29 C28 C33 120.1(8) . . ?
C27 C28 C33 122.4(8) . . ?
C30 C29 C28 122.2(9) . . ?
C29 C30 C31 117.9(9) . . ?
C29 C30 C34 120.1(10) . . ?
C31 C30 C34 122.0(10) . . ?
C30 C31 C32 121.8(8) . . ?
C27 C32 C31 117.7(7) . . ?
C27 C32 C35 121.5(7) . . ?
C31 C32 C35 120.6(7) . . ?
N2 C36 C37 112.8(5) . . ?
C38 C37 C41 108.4(6) . . ?
C38 C37 C36 125.9(7) . . ?
C41 C37 C36 125.4(6) . . ?
C38 C37 Fe2 70.7(4) . . ?
C41 C37 Fe2 69.9(4) . . ?
C36 C37 Fe2 120.4(5) . . ?
C39 C38 C37 107.3(7) . . ?
C39 C38 Fe2 69.9(5) . . ?
C37 C38 Fe2 68.1(4) . . ?
C40 C39 C38 108.8(7) . . ?
C40 C39 Fe2 69.7(5) . . ?
C38 C39 Fe2 69.6(4) . . ?
C39 C40 C41 108.0(7) . . ?
C39 C40 Fe2 69.8(5) . . ?
C41 C40 Fe2 68.7(5) . . ?
C40 C41 C37 107.5(7) . . ?
C40 C41 Fe2 70.3(5) . . ?
C37 C41 Fe2 68.8(4) . . ?
C43 C42 C46 109.7(9) . . ?
C43 C42 Fe2 71.2(6) . . ?
C46 C42 Fe2 70.1(6) . . ?
C42 C43 C44 107.3(9) . . ?
C42 C43 Fe2 69.2(6) . . ?
C44 C43 Fe2 69.7(5) . . ?
C45 C44 C43 108.5(9) . . ?
C45 C44 Fe2 70.3(5) . . ?
C43 C44 Fe2 69.8(5) . . ?
C44 C45 C46 107.5(8) . . ?
C44 C45 Fe2 69.9(5) . . ?
C46 C45 Fe2 68.9(5) . . ?
C42 C46 C45 107.0(9) . . ?
C42 C46 Fe2 69.4(5) . . ?
C45 C46 Fe2 70.4(5) . . ?
C24 N1 C25 109.8(6) . . ?
C24 N1 C27 124.1(6) . . ?
C25 N1 C27 126.0(6) . . ?
C24 N2 C26 110.3(6) . . ?
C24 N2 C36 123.5(5) . . ?
C26 N2 C36 126.1(6) . . ?
C1 N3 C3 111.7(6) . . ?
C1 N3 C13 124.1(6) . . ?
C3 N3 C13 124.1(6) . . ?
C1 N4 C2 110.9(6) . . ?
C1 N4 C4 123.4(6) . . ?
C2 N4 C4 125.6(6) . . ?
Cl1A C47 Cl2A 112.4(8) . . ?
Cl3A C47A Cl4A 112.8(10) . . ?
C19 Fe1 C14 104.6(3) . . ?
C19 Fe1 C20 40.1(4) . . ?
C14 Fe1 C20 118.7(3) . . ?
C19 Fe1 C21 68.3(4) . . ?
C14 Fe1 C21 155.4(3) . . ?
C20 Fe1 C21 40.8(4) . . ?
C19 Fe1 C15 121.6(4) . . ?
C14 Fe1 C15 41.0(3) . . ?
C20 Fe1 C15 105.8(4) . . ?
C21 Fe1 C15 121.3(3) . . ?
C19 Fe1 C18 120.5(4) . . ?
C14 Fe1 C18 41.2(3) . . ?
C20 Fe1 C18 155.0(4) . . ?
C21 Fe1 C18 162.7(3) . . ?
C15 Fe1 C18 68.8(3) . . ?
C19 Fe1 C17 157.2(4) . . ?
C14 Fe1 C17 68.6(3) . . ?
C20 Fe1 C17 162.4(4) . . ?
C21 Fe1 C17 126.7(4) . . ?
C15 Fe1 C17 68.4(3) . . ?
C18 Fe1 C17 40.3(3) . . ?
C19 Fe1 C23 41.1(4) . . ?
C14 Fe1 C23 123.3(4) . . ?
C20 Fe1 C23 67.8(4) . . ?
C21 Fe1 C23 67.6(4) . . ?
C15 Fe1 C23 159.4(4) . . ?
C18 Fe1 C23 108.2(4) . . ?
C17 Fe1 C23 123.3(4) . . ?
C19 Fe1 C22 68.5(4) . . ?
C14 Fe1 C22 161.2(4) . . ?
C20 Fe1 C22 68.0(4) . . ?
C21 Fe1 C22 40.0(4) . . ?
C15 Fe1 C22 157.5(4) . . ?
C18 Fe1 C22 126.0(3) . . ?
C17 Fe1 C22 110.6(3) . . ?
C23 Fe1 C22 40.3(4) . . ?
C19 Fe1 C16 159.2(4) . . ?
C14 Fe1 C16 69.2(3) . . ?
C20 Fe1 C16 124.2(4) . . ?
C21 Fe1 C16 108.8(4) . . ?
C15 Fe1 C16 40.9(3) . . ?
C18 Fe1 C16 68.7(3) . . ?
C17 Fe1 C16 40.7(3) . . ?
C23 Fe1 C16 158.7(4) . . ?
C22 Fe1 C16 123.4(3) . . ?
C37 Fe2 C42 107.1(3) . . ?
C37 Fe2 C46 135.9(3) . . ?
C42 Fe2 C46 40.5(4) . . ?
C37 Fe2 C41 41.4(3) . . ?
C42 Fe2 C41 107.7(4) . . ?
C46 Fe2 C41 109.4(4) . . ?
C37 Fe2 C43 107.5(3) . . ?
C42 Fe2 C43 39.6(4) . . ?
C46 Fe2 C43 67.7(4) . . ?
C41 Fe2 C43 134.7(4) . . ?
C37 Fe2 C44 137.7(3) . . ?
C42 Fe2 C44 67.2(4) . . ?
C46 Fe2 C44 67.7(4) . . ?
C41 Fe2 C44 174.8(3) . . ?
C43 Fe2 C44 40.5(4) . . ?
C37 Fe2 C45 174.6(3) . . ?
C42 Fe2 C45 67.7(4) . . ?
C46 Fe2 C45 40.7(3) . . ?
C41 Fe2 C45 140.4(3) . . ?
C43 Fe2 C45 67.6(4) . . ?
C44 Fe2 C45 39.8(3) . . ?
C37 Fe2 C38 41.2(3) . . ?
C42 Fe2 C38 136.5(4) . . ?
C46 Fe2 C38 176.6(4) . . ?
C41 Fe2 C38 69.3(3) . . ?
C43 Fe2 C38 110.8(4) . . ?
C44 Fe2 C38 113.3(3) . . ?
C45 Fe2 C38 142.0(3) . . ?
C37 Fe2 C40 69.0(3) . . ?
C42 Fe2 C40 138.0(4) . . ?
C46 Fe2 C40 112.7(4) . . ?
C41 Fe2 C40 40.9(3) . . ?
C43 Fe2 C40 175.6(4) . . ?
C44 Fe2 C40 143.9(3) . . ?
C45 Fe2 C40 115.7(3) . . ?
C38 Fe2 C40 68.6(3) . . ?
C37 Fe2 C39 68.7(3) . . ?
C42 Fe2 C39 175.7(4) . . ?
C46 Fe2 C39 142.4(4) . . ?
C41 Fe2 C39 68.7(3) . . ?
C43 Fe2 C39 141.5(4) . . ?
C44 Fe2 C39 116.4(4) . . ?
C45 Fe2 C39 116.6(3) . . ?
C38 Fe2 C39 40.5(3) . . ?
C40 Fe2 C39 40.5(4) . . ?
C1 Au1 C24 177.1(3) . . ?

_refine_diff_density_max         3.568
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.179

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Vial in a Vial '
_chemical_compound_source        Synthesized
####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1419941'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Fc2-NHC)2Au][I]'
_chemical_melting_point          N/A
_chemical_formula_moiety         'C25H24N2Fe2, Au, C25H24N2Fe2, I'
_chemical_formula_sum            'C50 H48 Au Fe4 I N4'
_chemical_formula_weight         1252.19

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.38660(231)
_cell_length_b                   12.62423(237)
_cell_length_c                   15.23356(286)
_cell_angle_alpha                90.5660(45)
_cell_angle_beta                 98.3173(40)
_cell_angle_gamma                114.3206(40)
_cell_volume                     2141.48(70)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   0.687934
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    5.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  3.01
_exptl_absorpt_correction_T_max  27.50
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku AFC-12 with Saturn 724+ CCD
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21051
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9757
_reflns_number_gt                8606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?

_refine_special_details          
;
rigid bond restraint was used
because one of the carbon atoms, C24, bound to Au went non-positive
definite.

 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     
'w=1/[σ²(Fo²)+(0.1003P)²+27.7852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9757
_refine_ls_number_parameters     586
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2067(9) 0.3088(9) 0.1123(6) 0.0323(19) Uani 1 1 d . . . . .
C2 C 0.3857(9) 0.3258(9) 0.0845(7) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.4451 0.3077 0.0632 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4048(9) 0.4244(10) 0.1309(7) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.4800 0.4890 0.1488 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2763(10) 0.5004(9) 0.2008(6) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.2013 0.5060 0.1737 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3437 0.5777 0.2000 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2684(9) 0.4701(8) 0.2951(6) 0.0326(19) Uani 1 1 d . . . . .
C6 C 0.3665(11) 0.4944(10) 0.3663(8) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.4494 0.5315 0.3616 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3194(13) 0.4539(11) 0.4440(8) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.3648 0.4611 0.5014 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1942(14) 0.4014(10) 0.4225(8) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.1404 0.3657 0.4629 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1607(10) 0.4096(9) 0.3318(7) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.0809 0.3803 0.3001 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2885(13) 0.7300(9) 0.3471(8) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.3131 0.7541 0.2916 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3661(12) 0.7442(10) 0.4293(9) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.4514 0.7801 0.4391 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2900(13) 0.6936(10) 0.4944(8) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.3166 0.6895 0.5555 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1703(12) 0.6516(10) 0.4528(9) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.1017 0.6142 0.4807 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1691(12) 0.6744(10) 0.3622(9) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.0993 0.6554 0.3187 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2059(9) 0.1395(9) 0.0299(6) 0.035(2) Uani 1 1 d . . . . .
H15A H 0.2312 0.1414 -0.0290 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1181 0.1165 0.0196 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2305(8) 0.0463(9) 0.0798(6) 0.0318(19) Uani 1 1 d . . . . .
C17 C 0.3463(9) 0.0436(10) 0.1036(8) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.4219 0.1024 0.0958 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3244(10) -0.0652(10) 0.1412(7) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.3845 -0.0910 0.1632 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2021(10) -0.1274(10) 0.1407(7) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.1642 -0.2024 0.1617 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1438(10) -0.0579(9) 0.1026(7) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.0598 -0.0790 0.0942 0.048 Uiso 1 1 calc R U . . .
C21 C 0.337(3) 0.020(2) 0.3428(16) 0.049(3) Uani 0.526 1 d D U P A 1
H21 H 0.3784 -0.0261 0.3631 0.058 Uiso 0.526 1 calc R U P A 1
C22 C 0.386(2) 0.1286(19) 0.3189(12) 0.047(3) Uani 0.526 1 d D U P A 1
H22 H 0.4700 0.1719 0.3198 0.057 Uiso 0.526 1 calc R U P A 1
C23 C 0.298(3) 0.1721(17) 0.2917(12) 0.044(3) Uani 0.526 1 d D U P A 1
H23 H 0.3117 0.2470 0.2719 0.053 Uiso 0.526 1 calc R U P A 1
C24 C 0.182(2) 0.078(2) 0.3006(14) 0.046(3) Uani 0.526 1 d D U P A 1
H24 H 0.1044 0.0773 0.2881 0.056 Uiso 0.526 1 calc R U P A 1
C25 C 0.213(3) -0.013(3) 0.3325(16) 0.048(3) Uani 0.526 1 d D U P A 1
H25 H 0.1570 -0.0875 0.3451 0.058 Uiso 0.526 1 calc R U P A 1
C21A C 0.231(3) -0.021(3) 0.3412(17) 0.047(4) Uani 0.474 1 d D U P A 2
H21A H 0.2009 -0.0976 0.3600 0.057 Uiso 0.474 1 calc R U P A 2
C22A C 0.345(3) 0.051(2) 0.3426(17) 0.049(3) Uani 0.474 1 d D U P A 2
H22A H 0.4104 0.0313 0.3631 0.058 Uiso 0.474 1 calc R U P A 2
C23A C 0.358(2) 0.1599(19) 0.3098(15) 0.048(3) Uani 0.474 1 d D U P A 2
H23A H 0.4312 0.2245 0.3044 0.057 Uiso 0.474 1 calc R U P A 2
C24A C 0.236(2) 0.152(2) 0.2858(13) 0.041(3) Uani 0.474 1 d D U P A 2
H24A H 0.2118 0.2099 0.2619 0.049 Uiso 0.474 1 calc R U P A 2
C25A C 0.162(2) 0.0381(19) 0.3070(15) 0.046(3) Uani 0.474 1 d D U P A 2
H25A H 0.0763 0.0061 0.2989 0.055 Uiso 0.474 1 calc R U P A 2
C26 C -0.1516(8) 0.2012(8) 0.1016(6) 0.0255(16) Uani 1 1 d . . . . .
C27 C -0.3392(8) 0.1817(9) 0.0570(6) 0.034(2) Uani 1 1 d . . . . .
H27 H -0.4043 0.1980 0.0302 0.040 Uiso 1 1 calc R U . . .
C28 C -0.3464(8) 0.0890(9) 0.1013(7) 0.0333(19) Uani 1 1 d . . . . .
H28 H -0.4179 0.0266 0.1122 0.040 Uiso 1 1 calc R U . . .
C29 C -0.1715(9) 0.3619(8) 0.0174(6) 0.034(2) Uani 1 1 d . . . . .
H29A H -0.2193 0.3532 -0.0424 0.040 Uiso 1 1 calc R U . . .
H29B H -0.0879 0.3804 0.0093 0.040 Uiso 1 1 calc R U . . .
C30 C -0.1721(8) 0.4633(8) 0.0699(6) 0.0295(18) Uani 1 1 d . . . . .
C31 C -0.0706(9) 0.5536(9) 0.1222(7) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.0074 0.5553 0.1366 0.042 Uiso 1 1 calc R U . . .
C32 C -0.1066(10) 0.6413(9) 0.1490(7) 0.041(2) Uani 1 1 d . . . . .
H32 H -0.0565 0.7113 0.1846 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2289(10) 0.6065(9) 0.1138(7) 0.038(2) Uani 1 1 d . . . . .
H33 H -0.2760 0.6482 0.1218 0.045 Uiso 1 1 calc R U . . .
C34 C -0.2689(8) 0.4973(8) 0.0638(6) 0.0293(18) Uani 1 1 d . . . . .
H34 H -0.3474 0.4543 0.0316 0.035 Uiso 1 1 calc R U . . .
C35 C -0.1422(9) 0.4411(9) 0.3149(6) 0.035(2) Uani 1 1 d . . . . .
H35 H -0.0622 0.4513 0.3356 0.042 Uiso 1 1 calc R U . . .
C36 C -0.1914(11) 0.5220(10) 0.3288(7) 0.040(2) Uani 1 1 d . . . . .
H36 H -0.1488 0.5965 0.3604 0.048 Uiso 1 1 calc R U . . .
C37 C -0.3121(10) 0.4757(10) 0.2892(7) 0.043(2) Uani 1 1 d . . . . .
H37 H -0.3650 0.5129 0.2890 0.051 Uiso 1 1 calc R U . . .
C38 C -0.3420(10) 0.3612(10) 0.2486(7) 0.042(2) Uani 1 1 d . . . . .
H38 H -0.4183 0.3090 0.2175 0.050 Uiso 1 1 calc R U . . .
C39 C -0.2357(10) 0.3407(9) 0.2638(7) 0.039(2) Uani 1 1 d . . . . .
H39 H -0.2283 0.2729 0.2437 0.046 Uiso 1 1 calc R U . . .
C40 C -0.2002(9) 0.0220(8) 0.1875(6) 0.0324(19) Uani 1 1 d . . . . .
H40A H -0.1169 0.0324 0.1851 0.039 Uiso 1 1 calc R U . . .
H40B H -0.2549 -0.0599 0.1669 0.039 Uiso 1 1 calc R U . . .
C41 C -0.2117(9) 0.0468(8) 0.2817(6) 0.0311(19) Uani 1 1 d . . . . .
C42 C -0.3191(10) 0.0128(9) 0.3162(7) 0.038(2) Uani 1 1 d . . . . .
H42 H -0.3979 -0.0310 0.2847 0.046 Uiso 1 1 calc R U . . .
C43 C -0.2884(12) 0.0558(10) 0.4061(7) 0.044(3) Uani 1 1 d . . . . .
H43 H -0.3445 0.0456 0.4453 0.053 Uiso 1 1 calc R U . . .
C44 C -0.1669(12) 0.1141(9) 0.4291(7) 0.043(3) Uani 1 1 d . . . . .
H44 H -0.1247 0.1500 0.4863 0.051 Uiso 1 1 calc R U . . .
C45 C -0.1149(10) 0.1115(8) 0.3524(7) 0.038(2) Uani 1 1 d . . . . .
H45 H -0.0317 0.1461 0.3486 0.046 Uiso 1 1 calc R U . . .
C46 C -0.3107(12) -0.2288(10) 0.3692(9) 0.051(3) Uani 1 1 d . . . . .
H46 H -0.3911 -0.2667 0.3391 0.061 Uiso 1 1 calc R U . . .
C47 C -0.2067(13) -0.2004(10) 0.3311(8) 0.050(3) Uani 1 1 d . . . . .
H47 H -0.2039 -0.2162 0.2705 0.060 Uiso 1 1 calc R U . . .
C48 C -0.1056(11) -0.1435(10) 0.3999(9) 0.047(3) Uani 1 1 d . . . . .
H48 H -0.0235 -0.1146 0.3931 0.057 Uiso 1 1 calc R U . . .
C49 C -0.1490(12) -0.1378(10) 0.4789(8) 0.048(3) Uani 1 1 d . . . . .
H49 H -0.1013 -0.1039 0.5351 0.058 Uiso 1 1 calc R U . . .
C50 C -0.2739(12) -0.1905(11) 0.4611(9) 0.051(3) Uani 1 1 d . . . . .
H50 H -0.3259 -0.1993 0.5033 0.062 Uiso 1 1 calc R U . . .
N1 N 0.2945(7) 0.4142(7) 0.1477(5) 0.0301(16) Uani 1 1 d . . . . .
N2 N 0.2642(7) 0.2551(7) 0.0732(5) 0.0289(15) Uani 1 1 d . . . . .
N3 N -0.2195(7) 0.2487(7) 0.0578(5) 0.0264(15) Uani 1 1 d . . . . .
N4 N -0.2300(6) 0.1008(6) 0.1283(5) 0.0262(14) Uani 1 1 d . . . . .
Fe1 Fe 0.25910(14) 0.57194(12) 0.39441(9) 0.0332(3) Uani 1 1 d . . . . .
Fe2 Fe 0.26275(12) 0.02661(12) 0.21357(9) 0.0308(3) Uani 1 1 d . . . . .
Fe3 Fe -0.20658(11) 0.48714(11) 0.19523(8) 0.0266(3) Uani 1 1 d . . . . .
Fe4 Fe -0.21170(13) -0.05486(11) 0.38318(9) 0.0307(3) Uani 1 1 d . . . . .
Au1 Au 0.02842(3) 0.25480(3) 0.11097(2) 0.02772(12) Uani 1 1 d . . . . .
I1 I 0.52602(7) 0.74858(7) 0.12784(6) 0.0526(2) Uani 1 1 d . . . . .


_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
C1 N2 1.354(11) . ?
C1 N1 1.366(13) . ?
C1 Au1 2.021(9) . ?
C2 C3 1.340(15) . ?
C2 N2 1.381(12) . ?
C2 H2 0.9500 . ?
C3 N1 1.381(12) . ?
C3 H3 0.9500 . ?
C4 N1 1.458(12) . ?
C4 C5 1.496(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.432(15) . ?
C5 C9 1.435(14) . ?
C5 Fe1 2.021(9) . ?
C6 C7 1.403(17) . ?
C6 Fe1 2.035(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.40(2) . ?
C7 Fe1 2.030(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(17) . ?
C8 Fe1 2.039(11) . ?
C8 H8 0.9500 . ?
C9 Fe1 2.040(10) . ?
C9 H9 0.9500 . ?
C10 C14 1.407(19) . ?
C10 C11 1.424(18) . ?
C10 Fe1 2.034(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.437(18) . ?
C11 Fe1 2.041(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(19) . ?
C12 Fe1 2.031(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(18) . ?
C13 Fe1 2.046(11) . ?
C13 H13 0.9500 . ?
C14 Fe1 2.049(11) . ?
C14 H14 0.9500 . ?
C15 N2 1.436(13) . ?
C15 C16 1.515(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.399(14) . ?
C16 C17 1.442(13) . ?
C16 Fe2 2.056(9) . ?
C17 C18 1.428(14) . ?
C17 Fe2 2.060(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(16) . ?
C18 Fe2 2.022(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(16) . ?
C19 Fe2 2.022(11) . ?
C19 H19 0.9500 . ?
C20 Fe2 2.027(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.33(3) . ?
C21 C25 1.40(3) . ?
C21 Fe2 2.07(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.43(3) . ?
C22 Fe2 2.049(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.47(3) . ?
C23 Fe2 2.031(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.42(3) . ?
C24 Fe2 2.02(2) . ?
C24 H24 0.9500 . ?
C25 Fe2 2.00(3) . ?
C25 H25 0.9500 . ?
C21A C22A 1.33(3) . ?
C21A C25A 1.40(3) . ?
C21A Fe2 2.08(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.42(3) . ?
C22A Fe2 2.04(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.47(3) . ?
C23A Fe2 2.05(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.42(3) . ?
C24A Fe2 2.085(19) . ?
C24A H24A 0.9500 . ?
C25A Fe2 2.07(2) . ?
C25A H25A 0.9500 . ?
C26 N3 1.331(10) . ?
C26 N4 1.351(11) . ?
C26 Au1 2.028(8) . ?
C27 C28 1.334(13) . ?
C27 N3 1.369(12) . ?
C27 H27 0.9500 . ?
C28 N4 1.386(11) . ?
C28 H28 0.9500 . ?
C29 N3 1.482(11) . ?
C29 C30 1.507(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C34 1.421(12) . ?
C30 C31 1.423(14) . ?
C30 Fe3 2.060(9) . ?
C31 C32 1.428(15) . ?
C31 Fe3 2.043(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(15) . ?
C32 Fe3 2.027(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(14) . ?
C33 Fe3 2.041(9) . ?
C33 H33 0.9500 . ?
C34 Fe3 2.063(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.415(14) . ?
C35 C39 1.436(15) . ?
C35 Fe3 2.068(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(16) . ?
C36 Fe3 2.042(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.443(16) . ?
C37 Fe3 2.041(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.430(15) . ?
C38 Fe3 2.055(10) . ?
C38 H38 0.9500 . ?
C39 Fe3 2.058(9) . ?
C39 H39 0.9500 . ?
C40 N4 1.470(11) . ?
C40 C41 1.505(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.402(14) . ?
C41 C45 1.438(14) . ?
C41 Fe4 2.018(9) . ?
C42 C43 1.406(15) . ?
C42 Fe4 2.025(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(18) . ?
C43 Fe4 2.038(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.419(15) . ?
C44 Fe4 2.056(10) . ?
C44 H44 0.9500 . ?
C45 Fe4 2.043(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(18) . ?
C46 C50 1.421(19) . ?
C46 Fe4 2.016(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.430(18) . ?
C47 Fe4 2.022(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(17) . ?
C48 Fe4 2.040(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(18) . ?
C49 Fe4 2.049(10) . ?
C49 H49 0.9500 . ?
C50 Fe4 2.037(11) . ?
C50 H50 0.9500 . ?

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
N2 C1 N1 105.2(8) . . ?
N2 C1 Au1 128.5(7) . . ?
N1 C1 Au1 126.0(6) . . ?
C3 C2 N2 107.7(8) . . ?
C3 C2 H2 126.2 . . ?
N2 C2 H2 126.2 . . ?
C2 C3 N1 106.9(9) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
N1 C4 C5 112.1(8) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C9 106.4(10) . . ?
C6 C5 C4 127.0(10) . . ?
C9 C5 C4 126.6(9) . . ?
C6 C5 Fe1 69.8(6) . . ?
C9 C5 Fe1 70.0(5) . . ?
C4 C5 Fe1 125.5(7) . . ?
C7 C6 C5 108.3(11) . . ?
C7 C6 Fe1 69.6(6) . . ?
C5 C6 Fe1 68.8(6) . . ?
C7 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
Fe1 C6 H6 127.3 . . ?
C8 C7 C6 108.3(10) . . ?
C8 C7 Fe1 70.3(6) . . ?
C6 C7 Fe1 70.0(6) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 109.1(11) . . ?
C7 C8 Fe1 69.6(7) . . ?
C9 C8 Fe1 70.0(6) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C5 107.8(11) . . ?
C8 C9 Fe1 69.9(6) . . ?
C5 C9 Fe1 68.6(6) . . ?
C8 C9 H9 126.1 . . ?
C5 C9 H9 126.1 . . ?
Fe1 C9 H9 127.0 . . ?
C14 C10 C11 108.3(11) . . ?
C14 C10 Fe1 70.4(6) . . ?
C11 C10 Fe1 69.8(6) . . ?
C14 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 125.5 . . ?
C10 C11 C12 106.5(11) . . ?
C10 C11 Fe1 69.3(6) . . ?
C12 C11 Fe1 68.9(7) . . ?
C10 C11 H11 126.7 . . ?
C12 C11 H11 126.7 . . ?
Fe1 C11 H11 126.6 . . ?
C13 C12 C11 108.5(11) . . ?
C13 C12 Fe1 70.5(7) . . ?
C11 C12 Fe1 69.7(7) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
Fe1 C12 H12 125.6 . . ?
C12 C13 C14 108.1(11) . . ?
C12 C13 Fe1 69.4(7) . . ?
C14 C13 Fe1 70.0(6) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe1 C13 H13 126.3 . . ?
C10 C14 C13 108.5(11) . . ?
C10 C14 Fe1 69.3(6) . . ?
C13 C14 Fe1 69.7(6) . . ?
C10 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 126.8 . . ?
N2 C15 C16 115.7(8) . . ?
N2 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C20 C16 C17 107.8(9) . . ?
C20 C16 C15 126.0(9) . . ?
C17 C16 C15 125.9(9) . . ?
C20 C16 Fe2 68.9(6) . . ?
C17 C16 Fe2 69.7(6) . . ?
C15 C16 Fe2 131.8(7) . . ?
C18 C17 C16 106.2(9) . . ?
C18 C17 Fe2 68.1(6) . . ?
C16 C17 Fe2 69.3(5) . . ?
C18 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
Fe2 C17 H17 127.2 . . ?
C19 C18 C17 109.7(9) . . ?
C19 C18 Fe2 69.9(6) . . ?
C17 C18 Fe2 71.0(6) . . ?
C19 C18 H18 125.1 . . ?
C17 C18 H18 125.1 . . ?
Fe2 C18 H18 125.5 . . ?
C18 C19 C20 107.3(10) . . ?
C18 C19 Fe2 69.9(6) . . ?
C20 C19 Fe2 69.6(6) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
Fe2 C19 H19 125.8 . . ?
C16 C20 C19 108.9(10) . . ?
C16 C20 Fe2 71.1(6) . . ?
C19 C20 Fe2 69.2(6) . . ?
C16 C20 H20 125.5 . . ?
C19 C20 H20 125.5 . . ?
Fe2 C20 H20 125.8 . . ?
C22 C21 C25 107(3) . . ?
C22 C21 Fe2 70.5(12) . . ?
C25 C21 Fe2 67.4(14) . . ?
C22 C21 H21 126.3 . . ?
C25 C21 H21 126.3 . . ?
Fe2 C21 H21 127.4 . . ?
C21 C22 C23 112(2) . . ?
C21 C22 Fe2 71.8(13) . . ?
C23 C22 Fe2 68.9(10) . . ?
C21 C22 H22 124.2 . . ?
C23 C22 H22 124.2 . . ?
Fe2 C22 H22 126.8 . . ?
C22 C23 C24 106.0(18) . . ?
C22 C23 Fe2 70.2(10) . . ?
C24 C23 Fe2 68.2(10) . . ?
C22 C23 H23 127.0 . . ?
C24 C23 H23 127.0 . . ?
Fe2 C23 H23 126.1 . . ?
C25 C24 C23 104(2) . . ?
C25 C24 Fe2 68.5(12) . . ?
C23 C24 Fe2 69.2(10) . . ?
C25 C24 H24 128.2 . . ?
C23 C24 H24 128.2 . . ?
Fe2 C24 H24 125.6 . . ?
C21 C25 C24 111(3) . . ?
C21 C25 Fe2 72.5(14) . . ?
C24 C25 Fe2 69.9(12) . . ?
C21 C25 H25 124.3 . . ?
C24 C25 H25 124.3 . . ?
Fe2 C25 H25 124.8 . . ?
C22A C21A C25A 107(3) . . ?
C22A C21A Fe2 69.3(15) . . ?
C25A C21A Fe2 69.7(13) . . ?
C22A C21A H21A 126.3 . . ?
C25A C21A H21A 126.3 . . ?
Fe2 C21A H21A 126.3 . . ?
C21A C22A C23A 112(3) . . ?
C21A C22A Fe2 73.2(15) . . ?
C23A C22A Fe2 69.9(11) . . ?
C21A C22A H22A 124.1 . . ?
C23A C22A H22A 124.1 . . ?
Fe2 C22A H22A 124.4 . . ?
C22A C23A C24A 105.9(18) . . ?
C22A C23A Fe2 69.2(11) . . ?
C24A C23A Fe2 70.6(11) . . ?
C22A C23A H23A 127.1 . . ?
C24A C23A H23A 127.1 . . ?
Fe2 C23A H23A 124.8 . . ?
C25A C24A C23A 104(2) . . ?
C25A C24A Fe2 69.3(12) . . ?
C23A C24A Fe2 67.8(10) . . ?
C25A C24A H24A 128.1 . . ?
C23A C24A H24A 128.2 . . ?
Fe2 C24A H24A 126.4 . . ?
C21A C25A C24A 111(3) . . ?
C21A C25A Fe2 71.0(14) . . ?
C24A C25A Fe2 70.6(12) . . ?
C21A C25A H25A 124.4 . . ?
C24A C25A H25A 124.4 . . ?
Fe2 C25A H25A 125.6 . . ?
N3 C26 N4 105.1(7) . . ?
N3 C26 Au1 127.5(6) . . ?
N4 C26 Au1 126.8(6) . . ?
C28 C27 N3 106.5(8) . . ?
C28 C27 H27 126.7 . . ?
N3 C27 H27 126.7 . . ?
C27 C28 N4 107.1(8) . . ?
C27 C28 H28 126.5 . . ?
N4 C28 H28 126.5 . . ?
N3 C29 C30 115.2(7) . . ?
N3 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
N3 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C34 C30 C31 107.2(8) . . ?
C34 C30 C29 125.8(9) . . ?
C31 C30 C29 126.1(8) . . ?
C34 C30 Fe3 70.0(5) . . ?
C31 C30 Fe3 69.1(5) . . ?
C29 C30 Fe3 134.2(6) . . ?
C30 C31 C32 107.9(9) . . ?
C30 C31 Fe3 70.3(5) . . ?
C32 C31 Fe3 68.9(5) . . ?
C30 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
Fe3 C31 H31 126.3 . . ?
C33 C32 C31 108.6(9) . . ?
C33 C32 Fe3 70.3(6) . . ?
C31 C32 Fe3 70.1(6) . . ?
C33 C32 H32 125.7 . . ?
C31 C32 H32 125.7 . . ?
Fe3 C32 H32 125.6 . . ?
C32 C33 C34 107.3(9) . . ?
C32 C33 Fe3 69.2(6) . . ?
C34 C33 Fe3 70.5(5) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
Fe3 C33 H33 125.5 . . ?
C30 C34 C33 108.9(8) . . ?
C30 C34 Fe3 69.7(5) . . ?
C33 C34 Fe3 68.8(5) . . ?
C30 C34 H34 125.6 . . ?
C33 C34 H34 125.6 . . ?
Fe3 C34 H34 127.5 . . ?
C36 C35 C39 107.4(9) . . ?
C36 C35 Fe3 68.9(5) . . ?
C39 C35 Fe3 69.2(5) . . ?
C36 C35 H35 126.3 . . ?
C39 C35 H35 126.3 . . ?
Fe3 C35 H35 127.1 . . ?
C37 C36 C35 109.7(10) . . ?
C37 C36 Fe3 69.9(6) . . ?
C35 C36 Fe3 70.8(5) . . ?
C37 C36 H36 125.1 . . ?
C35 C36 H36 125.1 . . ?
Fe3 C36 H36 125.7 . . ?
C36 C37 C38 107.7(9) . . ?
C36 C37 Fe3 70.0(6) . . ?
C38 C37 Fe3 69.9(6) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 126.2 . . ?
Fe3 C37 H37 125.5 . . ?
C39 C38 C37 107.5(9) . . ?
C39 C38 Fe3 69.8(6) . . ?
C37 C38 Fe3 68.9(6) . . ?
C39 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
Fe3 C38 H38 126.7 . . ?
C38 C39 C35 107.7(9) . . ?
C38 C39 Fe3 69.6(6) . . ?
C35 C39 Fe3 70.0(5) . . ?
C38 C39 H39 126.1 . . ?
C35 C39 H39 126.1 . . ?
Fe3 C39 H39 125.9 . . ?
N4 C40 C41 110.5(7) . . ?
N4 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N4 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C45 107.4(9) . . ?
C42 C41 C40 126.2(9) . . ?
C45 C41 C40 126.3(9) . . ?
C42 C41 Fe4 70.0(5) . . ?
C45 C41 Fe4 70.2(5) . . ?
C40 C41 Fe4 126.0(6) . . ?
C41 C42 C43 107.2(10) . . ?
C41 C42 Fe4 69.5(5) . . ?
C43 C42 Fe4 70.2(6) . . ?
C41 C42 H42 126.4 . . ?
C43 C42 H42 126.4 . . ?
Fe4 C42 H42 125.5 . . ?
C44 C43 C42 110.5(10) . . ?
C44 C43 Fe4 71.3(6) . . ?
C42 C43 Fe4 69.3(5) . . ?
C44 C43 H43 124.8 . . ?
C42 C43 H43 124.8 . . ?
Fe4 C43 H43 126.3 . . ?
C43 C44 C45 107.8(9) . . ?
C43 C44 Fe4 69.8(6) . . ?
C45 C44 Fe4 69.3(5) . . ?
C43 C44 H44 126.1 . . ?
C45 C44 H44 126.1 . . ?
Fe4 C44 H44 126.4 . . ?
C44 C45 C41 107.1(10) . . ?
C44 C45 Fe4 70.2(6) . . ?
C41 C45 Fe4 68.4(5) . . ?
C44 C45 H45 126.4 . . ?
C41 C45 H45 126.4 . . ?
Fe4 C45 H45 126.5 . . ?
C47 C46 C50 107.6(11) . . ?
C47 C46 Fe4 69.9(7) . . ?
C50 C46 Fe4 70.3(7) . . ?
C47 C46 H46 126.2 . . ?
C50 C46 H46 126.2 . . ?
Fe4 C46 H46 125.2 . . ?
C46 C47 C48 107.6(11) . . ?
C46 C47 Fe4 69.5(7) . . ?
C48 C47 Fe4 70.1(6) . . ?
C46 C47 H47 126.2 . . ?
C48 C47 H47 126.2 . . ?
Fe4 C47 H47 125.8 . . ?
C49 C48 C47 107.9(11) . . ?
C49 C48 Fe4 70.3(6) . . ?
C47 C48 Fe4 68.7(6) . . ?
C49 C48 H48 126.0 . . ?
C47 C48 H48 126.0 . . ?
Fe4 C48 H48 126.5 . . ?
C50 C49 C48 108.3(11) . . ?
C50 C49 Fe4 69.6(6) . . ?
C48 C49 Fe4 69.6(6) . . ?
C50 C49 H49 125.9 . . ?
C48 C49 H49 125.9 . . ?
Fe4 C49 H49 126.4 . . ?
C49 C50 C46 108.6(11) . . ?
C49 C50 Fe4 70.6(6) . . ?
C46 C50 Fe4 68.7(6) . . ?
C49 C50 H50 125.7 . . ?
C46 C50 H50 125.7 . . ?
Fe4 C50 H50 126.6 . . ?
C1 N1 C3 110.1(8) . . ?
C1 N1 C4 125.2(8) . . ?
C3 N1 C4 124.6(9) . . ?
C1 N2 C2 110.1(8) . . ?
C1 N2 C15 124.0(8) . . ?
C2 N2 C15 125.9(8) . . ?
C26 N3 C27 111.6(7) . . ?
C26 N3 C29 124.3(8) . . ?
C27 N3 C29 124.1(7) . . ?
C26 N4 C28 109.7(7) . . ?
C26 N4 C40 126.6(8) . . ?
C28 N4 C40 123.2(8) . . ?
C5 Fe1 C7 69.1(4) . . ?
C5 Fe1 C12 167.1(5) . . ?
C7 Fe1 C12 108.2(5) . . ?
C5 Fe1 C10 107.3(4) . . ?
C7 Fe1 C10 151.3(6) . . ?
C12 Fe1 C10 68.7(5) . . ?
C5 Fe1 C6 41.3(4) . . ?
C7 Fe1 C6 40.4(5) . . ?
C12 Fe1 C6 128.7(5) . . ?
C10 Fe1 C6 118.0(5) . . ?
C5 Fe1 C8 68.7(4) . . ?
C7 Fe1 C8 40.2(6) . . ?
C12 Fe1 C8 117.9(5) . . ?
C10 Fe1 C8 167.1(6) . . ?
C6 Fe1 C8 67.7(5) . . ?
C5 Fe1 C9 41.4(4) . . ?
C7 Fe1 C9 68.1(5) . . ?
C12 Fe1 C9 150.5(5) . . ?
C10 Fe1 C9 129.0(5) . . ?
C6 Fe1 C9 68.6(5) . . ?
C8 Fe1 C9 40.2(5) . . ?
C5 Fe1 C11 127.7(5) . . ?
C7 Fe1 C11 117.5(6) . . ?
C12 Fe1 C11 41.3(5) . . ?
C10 Fe1 C11 40.9(5) . . ?
C6 Fe1 C11 107.6(5) . . ?
C8 Fe1 C11 151.1(6) . . ?
C9 Fe1 C11 167.1(5) . . ?
C5 Fe1 C13 151.1(5) . . ?
C7 Fe1 C13 128.8(5) . . ?
C12 Fe1 C13 40.1(5) . . ?
C10 Fe1 C13 68.2(5) . . ?
C6 Fe1 C13 166.5(5) . . ?
C8 Fe1 C13 109.0(5) . . ?
C9 Fe1 C13 118.0(5) . . ?
C11 Fe1 C13 68.6(5) . . ?
C5 Fe1 C14 117.7(5) . . ?
C7 Fe1 C14 167.0(6) . . ?
C12 Fe1 C14 67.8(5) . . ?
C10 Fe1 C14 40.3(5) . . ?
C6 Fe1 C14 151.7(5) . . ?
C8 Fe1 C14 129.6(6) . . ?
C9 Fe1 C14 108.9(5) . . ?
C11 Fe1 C14 68.2(5) . . ?
C13 Fe1 C14 40.3(5) . . ?
C25 Fe2 C24 41.6(8) . . ?
C25 Fe2 C18 124.6(9) . . ?
C24 Fe2 C18 164.7(8) . . ?
C25 Fe2 C19 105.6(9) . . ?
C24 Fe2 C19 128.8(8) . . ?
C18 Fe2 C19 40.2(5) . . ?
C25 Fe2 C20 118.7(9) . . ?
C24 Fe2 C20 110.6(7) . . ?
C18 Fe2 C20 68.1(5) . . ?
C19 Fe2 C20 41.3(4) . . ?
C25 Fe2 C23 68.7(9) . . ?
C24 Fe2 C23 42.5(8) . . ?
C18 Fe2 C23 148.5(9) . . ?
C19 Fe2 C23 171.2(8) . . ?
C20 Fe2 C23 134.8(8) . . ?
C18 Fe2 C22A 109.5(8) . . ?
C19 Fe2 C22A 122.4(8) . . ?
C20 Fe2 C22A 157.7(9) . . ?
C18 Fe2 C23A 128.3(9) . . ?
C19 Fe2 C23A 161.5(9) . . ?
C20 Fe2 C23A 157.3(9) . . ?
C22A Fe2 C23A 40.9(8) . . ?
C25 Fe2 C22 65.7(10) . . ?
C24 Fe2 C22 69.3(8) . . ?
C18 Fe2 C22 113.7(7) . . ?
C19 Fe2 C22 143.8(7) . . ?
C20 Fe2 C22 173.7(7) . . ?
C23 Fe2 C22 40.9(7) . . ?
C25 Fe2 C16 153.6(8) . . ?
C24 Fe2 C16 121.1(7) . . ?
C18 Fe2 C16 68.5(4) . . ?
C19 Fe2 C16 68.7(4) . . ?
C20 Fe2 C16 40.1(4) . . ?
C23 Fe2 C16 113.3(6) . . ?
C22A Fe2 C16 161.7(9) . . ?
C23A Fe2 C16 125.1(7) . . ?
C22 Fe2 C16 134.2(7) . . ?
C25 Fe2 C17 163.0(8) . . ?
C24 Fe2 C17 154.0(7) . . ?
C18 Fe2 C17 41.0(4) . . ?
C19 Fe2 C17 68.7(5) . . ?
C20 Fe2 C17 68.3(4) . . ?
C23 Fe2 C17 118.7(7) . . ?
C22A Fe2 C17 125.5(9) . . ?
C23A Fe2 C17 112.3(7) . . ?
C22 Fe2 C17 108.8(7) . . ?
C16 Fe2 C17 41.0(4) . . ?
C18 Fe2 C25A 151.5(7) . . ?
C19 Fe2 C25A 117.0(7) . . ?
C20 Fe2 C25A 106.1(8) . . ?
C22A Fe2 C25A 64.7(11) . . ?
C23A Fe2 C25A 67.2(9) . . ?
C16 Fe2 C25A 126.0(8) . . ?
C17 Fe2 C25A 165.0(7) . . ?
C32 Fe3 C33 40.5(4) . . ?
C32 Fe3 C37 122.2(5) . . ?
C33 Fe3 C37 104.4(4) . . ?
C32 Fe3 C36 105.4(5) . . ?
C33 Fe3 C36 116.9(4) . . ?
C37 Fe3 C36 40.0(5) . . ?
C32 Fe3 C31 41.1(4) . . ?
C33 Fe3 C31 68.7(4) . . ?
C37 Fe3 C31 160.6(5) . . ?
C36 Fe3 C31 125.5(5) . . ?
C32 Fe3 C38 160.6(5) . . ?
C33 Fe3 C38 124.6(4) . . ?
C37 Fe3 C38 41.3(5) . . ?
C36 Fe3 C38 68.1(5) . . ?
C31 Fe3 C38 157.2(4) . . ?
C32 Fe3 C39 155.8(5) . . ?
C33 Fe3 C39 163.5(5) . . ?
C37 Fe3 C39 68.8(4) . . ?
C36 Fe3 C39 68.2(4) . . ?
C31 Fe3 C39 122.5(4) . . ?
C38 Fe3 C39 40.7(4) . . ?
C32 Fe3 C30 68.7(4) . . ?
C33 Fe3 C30 68.8(4) . . ?
C37 Fe3 C30 155.6(4) . . ?
C36 Fe3 C30 164.2(4) . . ?
C31 Fe3 C30 40.6(4) . . ?
C38 Fe3 C30 122.2(4) . . ?
C39 Fe3 C30 110.8(4) . . ?
C32 Fe3 C34 67.9(4) . . ?
C33 Fe3 C34 40.6(4) . . ?
C37 Fe3 C34 119.5(4) . . ?
C36 Fe3 C34 152.7(4) . . ?
C31 Fe3 C34 67.8(4) . . ?
C38 Fe3 C34 109.0(4) . . ?
C39 Fe3 C34 128.5(4) . . ?
C30 Fe3 C34 40.3(3) . . ?
C32 Fe3 C35 119.4(4) . . ?
C33 Fe3 C35 152.3(4) . . ?
C37 Fe3 C35 68.1(4) . . ?
C36 Fe3 C35 40.3(4) . . ?
C31 Fe3 C35 109.1(4) . . ?
C38 Fe3 C35 68.3(4) . . ?
C39 Fe3 C35 40.7(4) . . ?
C30 Fe3 C35 128.7(4) . . ?
C34 Fe3 C35 166.2(4) . . ?
C46 Fe4 C41 121.8(5) . . ?
C46 Fe4 C47 40.6(5) . . ?
C41 Fe4 C47 106.6(4) . . ?
C46 Fe4 C42 104.8(5) . . ?
C41 Fe4 C42 40.6(4) . . ?
C47 Fe4 C42 119.7(5) . . ?
C46 Fe4 C50 41.0(5) . . ?
C41 Fe4 C50 158.9(5) . . ?
C47 Fe4 C50 68.2(5) . . ?
C42 Fe4 C50 122.7(5) . . ?
C46 Fe4 C43 120.5(5) . . ?
C41 Fe4 C43 67.7(4) . . ?
C47 Fe4 C43 155.5(6) . . ?
C42 Fe4 C43 40.5(4) . . ?
C50 Fe4 C43 108.0(5) . . ?
C46 Fe4 C48 68.6(5) . . ?
C41 Fe4 C48 123.1(4) . . ?
C47 Fe4 C48 41.2(5) . . ?
C42 Fe4 C48 157.2(5) . . ?
C50 Fe4 C48 67.4(5) . . ?
C43 Fe4 C48 161.6(5) . . ?
C46 Fe4 C45 160.7(5) . . ?
C41 Fe4 C45 41.5(4) . . ?
C47 Fe4 C45 125.7(5) . . ?
C42 Fe4 C45 68.5(4) . . ?
C50 Fe4 C45 157.8(5) . . ?
C43 Fe4 C45 66.8(5) . . ?
C48 Fe4 C45 110.3(5) . . ?
C46 Fe4 C49 68.4(5) . . ?
C41 Fe4 C49 159.3(5) . . ?
C47 Fe4 C49 68.4(5) . . ?
C42 Fe4 C49 159.7(5) . . ?
C50 Fe4 C49 39.8(5) . . ?
C43 Fe4 C49 125.2(4) . . ?
C48 Fe4 C49 40.0(5) . . ?
C45 Fe4 C49 124.0(5) . . ?
C46 Fe4 C44 155.4(5) . . ?
C41 Fe4 C44 68.7(4) . . ?
C47 Fe4 C44 163.5(5) . . ?
C42 Fe4 C44 67.8(5) . . ?
C50 Fe4 C44 121.9(5) . . ?
C43 Fe4 C44 38.9(5) . . ?
C48 Fe4 C44 127.1(5) . . ?
C45 Fe4 C44 40.5(4) . . ?
C49 Fe4 C44 110.1(5) . . ?
C1 Au1 C26 176.5(3) . . ?

_refine_diff_density_max         2.409
_refine_diff_density_min         -6.410
_refine_diff_density_rms         0.253

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'vial in a vial'
_chemical_compound_source        synthesized
