# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1042071'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.30 H26.70 Au2 Fe N7.50 O1.80'
_chemical_formula_weight         926.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   10.4681(4)
_cell_length_b                   10.4451(4)
_cell_length_c                   15.8449(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.194(4)
_cell_angle_gamma                90.00
_cell_volume                     1679.60(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    3125
_cell_measurement_theta_min      4.3420
_cell_measurement_theta_max      72.3350

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             871
_exptl_absorpt_coefficient_mu    19.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1554
_exptl_absorpt_correction_T_max  0.5885
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Cu Kα'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3262
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6586
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.36
_diffrn_reflns_theta_max         73.63
_reflns_number_total             3466
_reflns_number_gt                2861
_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)+(0.0927P)²+10.2783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3466
_refine_ls_number_parameters     176
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
Fe1 Fe 0.66822(10) 0.2500 0.39678(7) 0.0339(3) Uani 1 2 d S . .
Au1 Au 0.16969(3) 0.2500 0.39981(2) 0.05038(11) Uani 1 2 d S . .
N1 N 0.4545(7) 0.2500 0.3774(5) 0.056(2) Uani 1 2 d S . .
N4 N 0.6457(8) 0.2500 0.2532(4) 0.057(2) Uani 1 2 d S . .
N5 N 0.6748(7) 0.2500 -0.4613(5) 0.0477(19) Uani 1 2 d S . .
C1 C 0.3517(7) 0.2500 0.3836(6) 0.050(2) Uani 1 2 d S . .
C4A C 0.595(2) 0.167(2) 0.2003(11) 0.0914(19) Uani 0.499(10) 1 d PU . 1
H4AA H 0.5615 0.0943 0.2253 0.110 Uiso 0.499(10) 1 d PR . 1
C5A C 0.582(2) 0.167(2) 0.1108(12) 0.0945(17) Uani 0.499(10) 1 d PU . 1
H5AA H 0.5340 0.0984 0.0765 0.113 Uiso 0.499(10) 1 d PR . 1
C4B C 0.708(2) 0.143(2) 0.2206(12) 0.093(2) Uani 0.501(10) 1 d PU . 2
H4BA H 0.7573 0.0792 0.2588 0.112 Uiso 0.501(10) 1 d PR . 2
C5B C 0.694(2) 0.140(2) 0.1324(12) 0.0960(17) Uani 0.501(10) 1 d PU . 2
H5BA H 0.7269 0.0671 0.1069 0.115 Uiso 0.501(10) 1 d PR . 2
C6 C 0.6359(16) 0.2500 0.0743(9) 0.0938(14) Uani 1 2 d SU . .
C7 C 0.6439(6) 0.2500 -0.0159(5) 0.0942(14) Uani 1 2 d SDU . .
C8 C 0.5334(6) 0.2500 -0.0851(7) 0.0990(14) Uani 1 2 d SDU . .
H8A H 0.4503 0.2500 -0.0723 0.119 Uiso 1 2 calc SR . .
C9 C 0.5372(5) 0.2500 -0.1699(7) 0.0988(15) Uani 1 2 d SDU . .
H9A H 0.4577 0.2500 -0.2132 0.119 Uiso 1 2 calc SR . .
C10 C 0.6555(7) 0.2500 -0.1941(5) 0.0927(15) Uani 1 2 d SDU . .
C11 C 0.7722(6) 0.2500 -0.1259(4) 0.1049(14) Uani 1 2 d SDU . .
H11A H 0.8544 0.2500 -0.1399 0.126 Uiso 1 2 calc SR . .
C12 C 0.7679(6) 0.2500 -0.0371(5) 0.1057(14) Uani 1 2 d SDU . .
H12A H 0.8464 0.2500 0.0072 0.127 Uiso 1 2 calc SR . .
C13 C 0.6535(15) 0.2500 -0.2888(8) 0.0897(17) Uani 1 2 d SU . .
C14 C 0.6551(10) 0.3619(12) -0.3331(5) 0.0894(16) Uani 1 1 d U . .
H14A H 0.6493 0.4414 -0.3065 0.107 Uiso 1 1 calc R . .
C15 C 0.6653(10) 0.3552(11) -0.4163(5) 0.0841(19) Uani 1 1 d U . .
H15A H 0.6657 0.4335 -0.4455 0.101 Uiso 1 1 calc R . .
N2 N 0.8766(8) 0.2500 0.4132(6) 0.060(2) Uani 1 2 d S . .
C2 C 0.9841(8) 0.2500 0.4117(6) 0.054(3) Uani 1 2 d S . .
Au2 Au 0.68477(4) 0.7500 0.40164(2) 0.04901(10) Uani 1 2 d S . .
N3 N 0.6732(5) 0.4534(7) 0.3965(3) 0.0545(15) Uani 1 1 d . . .
C3 C 0.6800(7) 0.5607(6) 0.3982(4) 0.0496(16) 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
Fe1 N3 2.125(7) 4_565 ?
Fe1 N3 2.125(7) . ?
Fe1 N2 2.133(8) . ?
Fe1 N1 2.182(8) . ?
Fe1 N4 2.229(7) . ?
Fe1 N5 2.233(7) 1_556 ?
Au1 C1 1.984(8) . ?
Au1 C2 1.997(9) 1_455 ?
Au1 Au2 3.1413(5) 3_666 ?
N1 C1 1.104(11) . ?
N4 C4A 1.23(2) . ?
N4 C4A 1.23(2) 4_565 ?
N4 C4B 1.45(2) . ?
N4 C4B 1.45(2) 4_565 ?
N5 C15 1.327(11) 4_565 ?
N5 C15 1.327(11) . ?
N5 Fe1 2.233(7) 1_554 ?
C4A C5A 1.39(2) . ?
C4A C4A 1.73(5) 4_565 ?
C4A H4AA 0.9600 . ?
C5A C6 1.25(2) . ?
C5A C5A 1.74(5) 4_565 ?
C5A H5AA 0.9600 . ?
C4B C5B 1.37(3) . ?
C4B H4BA 0.9600 . ?
C5B C6 1.51(2) . ?
C5B H5BA 0.9601 . ?
C6 C5A 1.25(2) 4_565 ?
C6 C7 1.452(16) . ?
C6 C5B 1.51(2) 4_565 ?
C7 C8 1.385(7) . ?
C7 C12 1.419(7) . ?
C8 C9 1.354(16) . ?
C8 H8A 0.9400 . ?
C9 C10 1.383(8) . ?
C9 H9A 0.9400 . ?
C10 C11 1.419(7) . ?
C10 C13 1.496(15) . ?
C11 C12 1.418(8) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.366(13) 4_565 ?
C13 C14 1.366(13) . ?
C14 C15 1.350(12) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
N2 C2 1.131(12) . ?
C2 Au1 1.997(8) 1_655 ?
Au2 C3 1.979(7) . ?
Au2 C3 1.979(7) 4_575 ?
Au2 Au1 3.1413(5) 3_666 ?
N3 C3 1.123(9) . ?

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 Fe1 N3 177.1(3) 4_565 . ?
N3 Fe1 N2 88.58(15) 4_565 . ?
N3 Fe1 N2 88.58(15) . . ?
N3 Fe1 N1 91.41(15) 4_565 . ?
N3 Fe1 N1 91.41(15) . . ?
N2 Fe1 N1 178.9(3) . . ?
N3 Fe1 N4 89.66(14) 4_565 . ?
N3 Fe1 N4 89.66(14) . . ?
N2 Fe1 N4 88.5(3) . . ?
N1 Fe1 N4 90.5(3) . . ?
N3 Fe1 N5 90.44(14) 4_565 1_556 ?
N3 Fe1 N5 90.44(14) . 1_556 ?
N2 Fe1 N5 95.7(3) . 1_556 ?
N1 Fe1 N5 85.4(3) . 1_556 ?
N4 Fe1 N5 175.8(3) . 1_556 ?
C1 Au1 C2 178.0(3) . 1_455 ?
C1 Au1 Au2 83.4(2) . 3_666 ?
C2 Au1 Au2 98.6(3) 1_455 3_666 ?
C1 N1 Fe1 167.2(8) . . ?
C4A N4 C4A 89(2) . 4_565 ?
C4A N4 C4B 51.5(12) . . ?
C4A N4 C4B 117.2(13) 4_565 . ?
C4A N4 C4B 117.2(13) . 4_565 ?
C4A N4 C4B 51.5(12) 4_565 4_565 ?
C4B N4 C4B 100.4(19) . 4_565 ?
C4A N4 Fe1 127.9(10) . . ?
C4A N4 Fe1 127.9(10) 4_565 . ?
C4B N4 Fe1 114.8(8) . . ?
C4B N4 Fe1 114.8(8) 4_565 . ?
C15 N5 C15 111.9(10) 4_565 . ?
C15 N5 Fe1 123.6(5) 4_565 1_554 ?
C15 N5 Fe1 123.6(5) . 1_554 ?
N1 C1 Au1 177.8(8) . . ?
N4 C4A C5A 128(2) . . ?
N4 C4A C4A 45.3(10) . 4_565 ?
C5A C4A C4A 90.1(14) . 4_565 ?
N4 C4A H4AA 114.6 . . ?
C5A C4A H4AA 117.7 . . ?
C4A C4A H4AA 142.4 4_565 . ?
C6 C5A C4A 122(2) . . ?
C6 C5A C5A 46.1(12) . 4_565 ?
C4A C5A C5A 89.9(14) . 4_565 ?
C6 C5A H5AA 119.1 . . ?
C4A C5A H5AA 119.0 . . ?
C5A C5A H5AA 138.1 4_565 . ?
C5B C4B N4 116.0(19) . . ?
C5B C4B H4BA 122.2 . . ?
N4 C4B H4BA 121.8 . . ?
C4B C5B C6 122(2) . . ?
C4B C5B H5BA 119.3 . . ?
C6 C5B H5BA 118.7 . . ?
C5A C6 C5A 88(2) . 4_565 ?
C5A C6 C7 126.5(12) . . ?
C5A C6 C7 126.5(12) 4_565 . ?
C5A C6 C5B 114.2(16) . 4_565 ?
C5A C6 C5B 49.4(13) 4_565 4_565 ?
C7 C6 C5B 119.2(11) . 4_565 ?
C5A C6 C5B 49.4(13) . . ?
C5A C6 C5B 114.2(16) 4_565 . ?
C7 C6 C5B 119.2(11) . . ?
C5B C6 C5B 99.8(19) 4_565 . ?
C8 C7 C12 116.6(7) . . ?
C8 C7 C6 122.7(9) . . ?
C12 C7 C6 120.7(8) . . ?
C9 C8 C7 124.3(7) . . ?
C9 C8 H8A 117.8 . . ?
C7 C8 H8A 117.8 . . ?
C8 C9 C10 121.4(7) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 116.8(7) . . ?
C9 C10 C13 119.0(9) . . ?
C11 C10 C13 124.2(8) . . ?
C12 C11 C10 121.7(7) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C7 119.2(6) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
C14 C13 C14 117.7(13) 4_565 . ?
C14 C13 C10 121.1(6) 4_565 . ?
C14 C13 C10 121.1(6) . . ?
C15 C14 C13 118.1(11) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
N5 C15 C14 127.0(10) . . ?
N5 C15 H15A 116.5 . . ?
C14 C15 H15A 116.5 . . ?
C2 N2 Fe1 172.1(8) . . ?
N2 C2 Au1 175.9(8) . 1_655 ?
C3 Au2 C3 176.3(4) . 4_575 ?
C3 Au2 Au1 91.74(17) . 3_666 ?
C3 Au2 Au1 91.74(17) 4_575 3_666 ?
C3 N3 Fe1 177.6(5) . . ?
N3 C3 Au2 177.8(6) . . ?

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
N3 Fe1 N1 C1 90.33(14) 4_565 . . . ?
N3 Fe1 N1 C1 -90.33(14) . . . . ?
N2 Fe1 N1 C1 180.00(3) . . . . ?
N4 Fe1 N1 C1 180.000(6) . . . . ?
N5 Fe1 N1 C1 0.000(6) 1_556 . . . ?
N3 Fe1 N4 C4A 28.5(14) 4_565 . . . ?
N3 Fe1 N4 C4A -154.3(14) . . . . ?
N2 Fe1 N4 C4A 117.1(14) . . . . ?
N1 Fe1 N4 C4A -62.9(14) . . . . ?
N5 Fe1 N4 C4A -62.9(14) 1_556 . . . ?
N3 Fe1 N4 C4A 154.3(14) 4_565 . . 4_565 ?
N3 Fe1 N4 C4A -28.5(14) . . . 4_565 ?
N2 Fe1 N4 C4A -117.1(14) . . . 4_565 ?
N1 Fe1 N4 C4A 62.9(14) . . . 4_565 ?
N5 Fe1 N4 C4A 62.9(14) 1_556 . . 4_565 ?
N3 Fe1 N4 C4B -30.8(11) 4_565 . . . ?
N3 Fe1 N4 C4B 146.4(11) . . . . ?
N2 Fe1 N4 C4B 57.8(11) . . . . ?
N1 Fe1 N4 C4B -122.2(11) . . . . ?
N5 Fe1 N4 C4B -122.2(11) 1_556 . . . ?
N3 Fe1 N4 C4B -146.4(11) 4_565 . . 4_565 ?
N3 Fe1 N4 C4B 30.8(11) . . . 4_565 ?
N2 Fe1 N4 C4B -57.8(11) . . . 4_565 ?
N1 Fe1 N4 C4B 122.2(11) . . . 4_565 ?
N5 Fe1 N4 C4B 122.2(11) 1_556 . . 4_565 ?
Fe1 N1 C1 Au1 0.00(4) . . . . ?
C2 Au1 C1 N1 180.00(3) 1_455 . . . ?
Au2 Au1 C1 N1 0.00(4) 3_666 . . . ?
C4A N4 C4A C5A 40(3) 4_565 . . . ?
C4B N4 C4A C5A -86(3) . . . . ?
C4B N4 C4A C5A -5(3) 4_565 . . . ?
Fe1 N4 C4A C5A -179.3(16) . . . . ?
C4B N4 C4A C4A -126.4(14) . . . 4_565 ?
C4B N4 C4A C4A -45.0(12) 4_565 . . 4_565 ?
Fe1 N4 C4A C4A 140.2(19) . . . 4_565 ?
N4 C4A C5A C6 8(4) . . . . ?
C4A C4A C5A C6 35(2) 4_565 . . . ?
N4 C4A C5A C5A -27(2) . . . 4_565 ?
C4A C4A C5A C5A 0.000(3) 4_565 . . 4_565 ?
C4A N4 C4B C5B 59(2) . . . . ?
C4A N4 C4B C5B -6(3) 4_565 . . . ?
C4B N4 C4B C5B -57(2) 4_565 . . . ?
Fe1 N4 C4B C5B 178.9(16) . . . . ?
N4 C4B C5B C6 9(3) . . . . ?
C4A C5A C6 C5A -53(3) . . . 4_565 ?
C4A C5A C6 C7 171.4(17) . . . . ?
C5A C5A C6 C7 -135(2) 4_565 . . . ?
C4A C5A C6 C5B -10(3) . . . 4_565 ?
C5A C5A C6 C5B 43.0(12) 4_565 . . 4_565 ?
C4A C5A C6 C5B 72(2) . . . . ?
C5A C5A C6 C5B 125.0(16) 4_565 . . . ?
C4B C5B C6 C5A -76(2) . . . . ?
C4B C5B C6 C5A -12(3) . . . 4_565 ?
C4B C5B C6 C7 169.5(18) . . . . ?
C4B C5B C6 C5B 38(3) . . . 4_565 ?
C5A C6 C7 C8 59.7(18) . . . . ?
C5A C6 C7 C8 -59.7(18) 4_565 . . . ?
C5B C6 C7 C8 -118.7(14) 4_565 . . . ?
C5B C6 C7 C8 118.7(14) . . . . ?
C5A C6 C7 C12 -120.3(18) . . . . ?
C5A C6 C7 C12 120.3(18) 4_565 . . . ?
C5B C6 C7 C12 61.3(14) 4_565 . . . ?
C5B C6 C7 C12 -61.3(14) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 180.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 180.000(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C13 C10 C11 C12 180.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C6 C7 C12 C11 180.0 . . . . ?
C9 C10 C13 C14 -91.3(12) . . . 4_565 ?
C11 C10 C13 C14 88.7(12) . . . 4_565 ?
C9 C10 C13 C14 91.3(12) . . . . ?
C11 C10 C13 C14 -88.7(12) . . . . ?
C14 C13 C14 C15 -3(2) 4_565 . . . ?
C10 C13 C14 C15 174.1(10) . . . . ?
C15 N5 C15 C14 3.8(17) 4_565 . . . ?
Fe1 N5 C15 C14 172.8(8) 1_554 . . . ?
C13 C14 C15 N5 -0.3(17) . . . . ?
N3 Fe1 N2 C2 89.70(14) 4_565 . . . ?
N3 Fe1 N2 C2 -89.70(14) . . . . ?
N1 Fe1 N2 C2 0.00(4) . . . . ?
N4 Fe1 N2 C2 0.000(11) . . . . ?
N5 Fe1 N2 C2 180.000(11) 1_556 . . . ?
Fe1 N2 C2 Au1 0.00(3) . . . 1_655 ?
N3 Fe1 N3 C3 -44(17) 4_565 . . . ?
N2 Fe1 N3 C3 -32(14) . . . . ?
N1 Fe1 N3 C3 149(14) . . . . ?
N4 Fe1 N3 C3 -121(14) . . . . ?
N5 Fe1 N3 C3 64(14) 1_556 . . . ?
Fe1 N3 C3 Au2 -137(12) . . . . ?
C3 Au2 C3 N3 -60(18) 4_575 . . . ?
Au1 Au2 C3 N3 99(14) 3_666 . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        73.63
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.659
_refine_diff_density_min         -3.374
_refine_diff_density_rms         0.208

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.019 0.001 772 170 ' '
_platon_squeeze_details          ?


# start Validation Reply Form

_vrf_CHEMW03_a                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Because the given molecular weight count in the atoms 
of one and a half disordered dimethyl formamide molecules, 0.3 disordered ethanol molecule and 0.2 disordered cyclohexane 
molecule, which were omitted by SQUEEZE.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1042076'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.30 H26.70 Au2 Fe N7.50 O1.80'
_chemical_formula_weight         926.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   10.1153(3)
_cell_length_b                   10.0824(3)
_cell_length_c                   15.4366(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.790(4)
_cell_angle_gamma                90.00
_cell_volume                     1546.49(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    2633
_cell_measurement_theta_min      4.4350
_cell_measurement_theta_max      72.9470

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             871
_exptl_absorpt_coefficient_mu    21.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1410
_exptl_absorpt_correction_T_max  0.5652
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Cu Kα'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3262
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5908
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.45
_diffrn_reflns_theta_max         73.72
_reflns_number_total             3206
_reflns_number_gt                2677
_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)+(0.0871P)²+12.3922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3206
_refine_ls_number_parameters     176
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.078
_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
Fe1 Fe 0.67241(13) 0.2500 0.39855(9) 0.0225(3) Uani 1 2 d S . .
Au1 Au 0.17459(3) 0.2500 0.40269(2) 0.02392(10) Uani 1 2 d S . .
N1 N 0.4792(8) 0.2500 0.3876(5) 0.0269(19) Uani 1 2 d S . .
N4 N 0.6569(7) 0.2500 0.2678(4) 0.029(2) Uani 1 2 d SD . .
N5 N 0.6817(8) 0.2500 -0.4698(5) 0.0282(19) Uani 1 2 d S . .
C1 C 0.3667(9) 0.2500 0.3892(6) 0.026(2) Uani 1 2 d S . .
C4A C 0.5773(14) 0.3312(14) 0.2112(9) 0.0591(19) Uani 0.504(10) 1 d PDU . 1
H4A H 0.5182 0.3884 0.2360 0.071 Uiso 0.504(10) 1 d PR . 1
C5A C 0.5706(14) 0.3345(15) 0.1229(11) 0.0670(19) Uani 0.504(10) 1 d PDU . 1
H5A H 0.5169 0.4018 0.0890 0.080 Uiso 0.504(10) 1 d PR . 1
C4B C 0.7216(14) 0.3463(13) 0.2289(11) 0.0572(18) Uani 0.496(10) 1 d PDU . 2
H4B H 0.7761 0.4121 0.2638 0.069 Uiso 0.496(10) 1 d PR . 2
C5B C 0.7100(16) 0.3434(14) 0.1402(11) 0.0688(19) Uani 0.496(10) 1 d PDU . 2
H5B H 0.7491 0.4156 0.1133 0.083 Uiso 0.496(10) 1 d PR . 2
C6 C 0.6450(14) 0.2500 0.0838(9) 0.0682(16) Uani 1 2 d SDU . .
C7 C 0.6499(8) 0.2500 -0.0102(7) 0.0705(16) Uani 1 2 d SDU . .
C8 C 0.5354(8) 0.2500 -0.0760(9) 0.0775(17) Uani 1 2 d SDU . .
H8A H 0.4500 0.2500 -0.0589 0.093 Uiso 1 2 calc SR . .
C9 C 0.5390(7) 0.2500 -0.1655(9) 0.0801(17) Uani 1 2 d SDU . .
H9A H 0.4572 0.2500 -0.2073 0.096 Uiso 1 2 calc SR . .
C10 C 0.6606(9) 0.2500 -0.1942(7) 0.0759(17) Uani 1 2 d SDU . .
C11 C 0.7790(9) 0.2500 -0.1292(6) 0.0856(17) Uani 1 2 d SDU . .
H11A H 0.8639 0.2500 -0.1472 0.103 Uiso 1 2 calc SR . .
C12 C 0.7753(8) 0.2500 -0.0382(7) 0.0832(17) Uani 1 2 d SDU . .
H12A H 0.8567 0.2500 0.0041 0.100 Uiso 1 2 calc SR . .
C13 C 0.6656(19) 0.2500 -0.2880(10) 0.075(2) Uani 1 2 d SU . .
C14 C 0.6583(14) 0.3566(15) -0.3361(8) 0.082(2) Uani 1 1 d U . .
H14A H 0.6474 0.4396 -0.3091 0.099 Uiso 1 1 calc R . .
C15 C 0.6655(14) 0.3549(14) -0.4232(7) 0.082(2) Uani 1 1 d U . .
H15A H 0.6580 0.4378 -0.4530 0.098 Uiso 1 1 calc R . .
N2 N 0.8658(8) 0.2500 0.4101(5) 0.0287(19) Uani 1 2 d S . .
C2 C 0.9782(10) 0.2500 0.4116(6) 0.034(2) Uani 1 2 d SU . .
N3 N 0.6752(5) 0.4402(7) 0.3973(3) 0.0298(15) Uani 1 1 d . . .
C3 C 0.6814(8) 0.5555(10) 0.3978(5) 0.0410(18) Uani 1 1 d U . .
Au2 Au 0.68507(4) 0.7500 0.40004(2) 0.02667(11) Uani 1 2 d S . .


_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
Fe1 N3 1.918(7) 4_565 ?
Fe1 N3 1.918(7) . ?
Fe1 N1 1.930(8) . ?
Fe1 N2 1.930(8) . ?
Fe1 N4 1.995(7) . ?
Fe1 N5 2.017(8) 1_556 ?
Au1 C1 1.993(9) . ?
Au1 C2 2.016(10) 1_455 ?
Au1 Au2 3.1097(5) 3_666 ?
N1 C1 1.142(12) . ?
N4 C4A 1.349(9) 4_565 ?
N4 C4A 1.349(9) . ?
N4 C4B 1.370(9) 4_565 ?
N4 C4B 1.370(9) . ?
N5 C15 1.307(14) . ?
N5 C15 1.307(14) 4_565 ?
N5 Fe1 2.017(8) 1_554 ?
C4A C5A 1.35(2) . ?
C4A C4A 1.64(3) 4_565 ?
C4A H4A 0.9600 . ?
C5A C6 1.352(9) . ?
C5A C5A 1.70(3) 4_565 ?
C5A H5A 0.9601 . ?
C4B C5B 1.35(2) . ?
C4B C4B 1.94(3) 4_565 ?
C4B H4B 0.9600 . ?
C5B C6 1.365(9) . ?
C5B C5B 1.88(3) 4_565 ?
C5B H5B 0.9599 . ?
C6 C5A 1.352(9) 4_565 ?
C6 C5B 1.365(9) 4_565 ?
C6 C7 1.461(16) . ?
C7 C8 1.390(8) . ?
C7 C12 1.415(8) . ?
C8 C9 1.387(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.411(8) . ?
C10 C13 1.459(19) . ?
C11 C12 1.413(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.300(16) 4_565 ?
C13 C14 1.300(16) . ?
C14 C15 1.360(15) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
N2 C2 1.133(13) . ?
C2 Au1 2.016(10) 1_655 ?
N3 C3 1.164(12) . ?
C3 Au2 1.962(10) . ?
Au2 C3 1.962(10) 4_575 ?
Au2 Au1 3.1097(5) 3_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
N3 Fe1 N3 177.7(3) 4_565 . ?
N3 Fe1 N1 90.91(17) 4_565 . ?
N3 Fe1 N1 90.91(17) . . ?
N3 Fe1 N2 89.09(17) 4_565 . ?
N3 Fe1 N2 89.09(17) . . ?
N1 Fe1 N2 179.7(3) . . ?
N3 Fe1 N4 89.31(16) 4_565 . ?
N3 Fe1 N4 89.31(16) . . ?
N1 Fe1 N4 91.4(3) . . ?
N2 Fe1 N4 88.8(3) . . ?
N3 Fe1 N5 90.72(16) 4_565 1_556 ?
N3 Fe1 N5 90.72(16) . 1_556 ?
N1 Fe1 N5 86.8(3) . 1_556 ?
N2 Fe1 N5 92.9(3) . 1_556 ?
N4 Fe1 N5 178.2(3) . 1_556 ?
C1 Au1 C2 178.0(4) . 1_455 ?
C1 Au1 Au2 80.0(3) . 3_666 ?
C2 Au1 Au2 102.0(3) 1_455 3_666 ?
C1 N1 Fe1 173.8(8) . . ?
C4A N4 C4A 74.8(14) 4_565 . ?
C4A N4 C4B 64.0(9) 4_565 4_565 ?
C4A N4 C4B 115.0(11) . 4_565 ?
C4A N4 C4B 115.0(11) 4_565 . ?
C4A N4 C4B 64.0(9) . . ?
C4B N4 C4B 90.3(14) 4_565 . ?
C4A N4 Fe1 125.4(8) 4_565 . ?
C4A N4 Fe1 125.4(8) . . ?
C4B N4 Fe1 119.3(8) 4_565 . ?
C4B N4 Fe1 119.3(8) . . ?
C15 N5 C15 108.1(13) . 4_565 ?
C15 N5 Fe1 124.6(6) . 1_554 ?
C15 N5 Fe1 124.6(6) 4_565 1_554 ?
N1 C1 Au1 175.3(8) . . ?
N4 C4A C5A 125.4(14) . . ?
N4 C4A C4A 52.6(7) . 4_565 ?
C5A C4A C4A 91.4(8) . 4_565 ?
N4 C4A H4A 116.5 . . ?
C5A C4A H4A 118.0 . . ?
C4A C4A H4A 126.9 4_565 . ?
C4A C5A C6 120.5(15) . . ?
C4A C5A C5A 88.6(8) . 4_565 ?
C6 C5A C5A 50.9(8) . 4_565 ?
C4A C5A H5A 118.9 . . ?
C6 C5A H5A 120.5 . . ?
C5A C5A H5A 134.9 4_565 . ?
C5B C4B N4 118.0(13) . . ?
C5B C4B C4B 88.7(8) . 4_565 ?
N4 C4B C4B 44.9(7) . 4_565 ?
C5B C4B H4B 120.9 . . ?
N4 C4B H4B 121.0 . . ?
C4B C4B H4B 133.6 4_565 . ?
C4B C5B C6 126.9(15) . . ?
C4B C5B C5B 91.3(8) . 4_565 ?
C6 C5B C5B 46.4(8) . 4_565 ?
C4B C5B H5B 117.2 . . ?
C6 C5B H5B 115.8 . . ?
C5B C5B H5B 139.4 4_565 . ?
C5A C6 C5A 78.2(16) . 4_565 ?
C5A C6 C5B 61.5(10) . . ?
C5A C6 C5B 113.1(14) 4_565 . ?
C5A C6 C5B 113.1(14) . 4_565 ?
C5A C6 C5B 61.5(10) 4_565 4_565 ?
C5B C6 C5B 87.3(15) . 4_565 ?
C5A C6 C7 124.7(11) . . ?
C5A C6 C7 124.7(11) 4_565 . ?
C5B C6 C7 122.1(11) . . ?
C5B C6 C7 122.1(11) 4_565 . ?
C8 C7 C12 116.6(8) . . ?
C8 C7 C6 123.2(10) . . ?
C12 C7 C6 120.2(9) . . ?
C9 C8 C7 123.7(9) . . ?
C9 C8 H8A 118.2 . . ?
C7 C8 H8A 118.2 . . ?
C10 C9 C8 120.6(9) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 117.4(9) . . ?
C9 C10 C13 121.1(11) . . ?
C11 C10 C13 121.5(11) . . ?
C10 C11 C12 122.0(9) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C11 C12 C7 119.8(8) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C14 C13 C14 111.5(16) 4_565 . ?
C14 C13 C10 123.9(8) 4_565 . ?
C14 C13 C10 123.9(8) . . ?
C13 C14 C15 123.1(14) . . ?
C13 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
N5 C15 C14 126.1(13) . . ?
N5 C15 H15A 116.9 . . ?
C14 C15 H15A 116.9 . . ?
C2 N2 Fe1 176.0(8) . . ?
N2 C2 Au1 175.0(9) . 1_655 ?
C3 N3 Fe1 177.7(6) . . ?
N3 C3 Au2 177.8(7) . . ?
C3 Au2 C3 177.3(4) . 4_575 ?
C3 Au2 Au1 91.2(2) . 3_666 ?
C3 Au2 Au1 91.2(2) 4_575 3_666 ?

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
N3 Fe1 N1 C1 90.67(16) 4_565 . . . ?
N3 Fe1 N1 C1 -90.67(16) . . . . ?
N2 Fe1 N1 C1 0.0(2) . . . . ?
N4 Fe1 N1 C1 180.000(14) . . . . ?
N5 Fe1 N1 C1 0.000(14) 1_556 . . . ?
N3 Fe1 N4 C4A 42.7(9) 4_565 . . 4_565 ?
N3 Fe1 N4 C4A -139.1(9) . . . 4_565 ?
N1 Fe1 N4 C4A -48.2(9) . . . 4_565 ?
N2 Fe1 N4 C4A 131.8(9) . . . 4_565 ?
N5 Fe1 N4 C4A -48.2(9) 1_556 . . 4_565 ?
N3 Fe1 N4 C4A 139.1(9) 4_565 . . . ?
N3 Fe1 N4 C4A -42.7(9) . . . . ?
N1 Fe1 N4 C4A 48.2(9) . . . . ?
N2 Fe1 N4 C4A -131.8(9) . . . . ?
N5 Fe1 N4 C4A 48.2(9) 1_556 . . . ?
N3 Fe1 N4 C4B -34.7(8) 4_565 . . 4_565 ?
N3 Fe1 N4 C4B 143.5(8) . . . 4_565 ?
N1 Fe1 N4 C4B -125.6(8) . . . 4_565 ?
N2 Fe1 N4 C4B 54.4(8) . . . 4_565 ?
N5 Fe1 N4 C4B -125.6(8) 1_556 . . 4_565 ?
N3 Fe1 N4 C4B -143.5(8) 4_565 . . . ?
N3 Fe1 N4 C4B 34.7(8) . . . . ?
N1 Fe1 N4 C4B 125.6(8) . . . . ?
N2 Fe1 N4 C4B -54.4(8) . . . . ?
N5 Fe1 N4 C4B 125.6(8) 1_556 . . . ?
Fe1 N1 C1 Au1 0.00(3) . . . . ?
C2 Au1 C1 N1 180.00(2) 1_455 . . . ?
Au2 Au1 C1 N1 0.000(18) 3_666 . . . ?
C4A N4 C4A C5A -59.7(16) 4_565 . . . ?
C4B N4 C4A C5A -8.6(18) 4_565 . . . ?
C4B N4 C4A C5A 68.7(15) . . . . ?
Fe1 N4 C4A C5A 177.4(10) . . . . ?
C4B N4 C4A C4A 51.1(8) 4_565 . . 4_565 ?
C4B N4 C4A C4A 128.3(10) . . . 4_565 ?
Fe1 N4 C4A C4A -122.9(10) . . . 4_565 ?
N4 C4A C5A C6 2(2) . . . . ?
C4A C4A C5A C6 -41.7(12) 4_565 . . . ?
N4 C4A C5A C5A 43.3(13) . . . 4_565 ?
C4A C4A C5A C5A 0.000(2) 4_565 . . 4_565 ?
C4A N4 C4B C5B -6.0(16) 4_565 . . . ?
C4A N4 C4B C5B -62.6(14) . . . . ?
C4B N4 C4B C5B 55.2(16) 4_565 . . . ?
Fe1 N4 C4B C5B 179.6(9) . . . . ?
C4A N4 C4B C4B -61.2(10) 4_565 . . 4_565 ?
C4A N4 C4B C4B -117.9(10) . . . 4_565 ?
Fe1 N4 C4B C4B 124.3(10) . . . 4_565 ?
N4 C4B C5B C6 -3(2) . . . . ?
C4B C4B C5B C6 32.2(14) 4_565 . . . ?
N4 C4B C5B C5B -35.4(11) . . . 4_565 ?
C4B C4B C5B C5B 0.000(2) 4_565 . . 4_565 ?
C4A C5A C6 C5A 59.0(16) . . . 4_565 ?
C4A C5A C6 C5B -65.8(15) . . . . ?
C5A C5A C6 C5B -124.8(11) 4_565 . . . ?
C4A C5A C6 C5B 7.3(18) . . . 4_565 ?
C5A C5A C6 C5B -51.7(9) 4_565 . . 4_565 ?
C4A C5A C6 C7 -176.8(11) . . . . ?
C5A C5A C6 C7 124.1(15) 4_565 . . . ?
C4B C5B C6 C5A 70.9(17) . . . . ?
C5B C5B C6 C5A 118.2(13) 4_565 . . . ?
C4B C5B C6 C5A 10(2) . . . 4_565 ?
C5B C5B C6 C5A 57.3(10) 4_565 . . 4_565 ?
C4B C5B C6 C5B -47(2) . . . 4_565 ?
C4B C5B C6 C7 -174.0(13) . . . . ?
C5B C5B C6 C7 -126.7(16) 4_565 . . . ?
C5A C6 C7 C8 -50.0(11) . . . . ?
C5A C6 C7 C8 50.0(11) 4_565 . . . ?
C5B C6 C7 C8 -125.5(11) . . . . ?
C5B C6 C7 C8 125.5(11) 4_565 . . . ?
C5A C6 C7 C12 130.0(11) . . . . ?
C5A C6 C7 C12 -130.0(11) 4_565 . . . ?
C5B C6 C7 C12 54.5(11) . . . . ?
C5B C6 C7 C12 -54.5(11) 4_565 . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 180.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 180.000(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C13 C10 C11 C12 180.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C6 C7 C12 C11 180.0 . . . . ?
C9 C10 C13 C14 -84.8(17) . . . 4_565 ?
C11 C10 C13 C14 95.2(17) . . . 4_565 ?
C9 C10 C13 C14 84.8(17) . . . . ?
C11 C10 C13 C14 -95.2(17) . . . . ?
C14 C13 C14 C15 -10(3) 4_565 . . . ?
C10 C13 C14 C15 178.8(14) . . . . ?
C15 N5 C15 C14 11(2) 4_565 . . . ?
Fe1 N5 C15 C14 173.3(11) 1_554 . . . ?
C13 C14 C15 N5 -1(3) . . . . ?
N3 Fe1 N2 C2 89.33(16) 4_565 . . . ?
N3 Fe1 N2 C2 -89.33(16) . . . . ?
N1 Fe1 N2 C2 180.0(2) . . . . ?
N4 Fe1 N2 C2 0.00(2) . . . . ?
N5 Fe1 N2 C2 180.00(2) 1_556 . . . ?
Fe1 N2 C2 Au1 0.00(4) . . . 1_655 ?
N3 Fe1 N3 C3 -57(20) 4_565 . . . ?
N1 Fe1 N3 C3 159(15) . . . . ?
N2 Fe1 N3 C3 -21(15) . . . . ?
N4 Fe1 N3 C3 -110(15) . . . . ?
N5 Fe1 N3 C3 72(15) 1_556 . . . ?
Fe1 N3 C3 Au2 -138(15) . . . . ?
N3 C3 Au2 C3 -64(23) . . . 4_575 ?
N3 C3 Au2 Au1 90(18) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        73.72
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         2.830
_refine_diff_density_min         -3.909
_refine_diff_density_rms         0.265


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.014 0.001 591 172 ' '
_platon_squeeze_details          ?


# start Validation Reply Form

_vrf_CHEMW03_a                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Because the given molecular weight count in the atoms 
of one and a half disordered dimethyl formamide molecules, 0.3 disordered ethanol molecule and 0.2 disordered cyclohexane 
molecule, which were omitted by SQUEEZE.
;

# end Validation Reply Form
