# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_FeAu290K
_database_code_depnum_ccdc_archive 'CCDC 2010360'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H16 Au4 Fe2 N12), C6 H5 N O2'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.4618(2)
_cell_length_b                   11.5106(3)
_cell_length_c                   10.4670(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.605(2)
_cell_angle_gamma                90
_cell_volume                     1254.43(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    290
_cell_measurement_theta_max      28.7890
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.269
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -16 0 0.0140
2 16 0 0.0192
-13 7 1 0.0380
0 0 15 0.0231
0 0 -15 0.0264
9 13 -1 0.0319
14 -6 -2 0.0675

_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9791 -16.0111 0.0115 0.1617 -0.9053 0.3637
1.9800 16.0118 -0.0104 -0.1774 0.9320 -0.3029
-13.0216 6.9965 0.9824 0.0727 0.0245 -0.9798
0.0066 0.0237 15.0398 -1.0035 -0.1951 -0.0591
-0.0066 -0.0237 -15.0398 1.0035 0.1951 0.0591
8.9904 13.0134 -1.0028 -0.1926 0.9670 0.2061
14.0208 -5.9967 -1.9848 -0.0305 0.0701 1.0179

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22283
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.989
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_temperature      290
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  -9.00   1.00   22.50    --  -33.81 -60.00-115.13   94
  2  ω   -101.00 -10.00   1.00   22.50    --  -33.81 -57.00   0.00   91
  3  ω    -95.00  -1.00   1.00   22.50    --  -33.81 -77.00-180.00   94
  4  ω   -104.00 -10.00   1.00   22.50    --  -33.81 -57.00 -60.00   94
  5  ω   -105.00  -1.00   1.00   22.50    --  -33.81 -77.00  90.00  104
  6  ω     35.00 114.00   1.00   22.50    --   35.69 178.00-180.00   79
  7  ω    -29.00  64.00   1.00   22.50    --   35.69 -38.00-180.00   93
  8  ω     11.00  79.00   1.00   22.50    --   35.69 -99.00 -30.00   68
  9  ω    -40.00 100.00   1.00   22.50    --   35.69 -19.00 -90.00  140
 10  ω    -22.00  80.00   1.00   22.50    --   35.69 -99.00-180.00  102
 11  ω    -29.00  -2.00   1.00   22.50    --   35.69 133.00 -75.39   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155548000
_diffrn_orient_matrix_UB_12      -0.0091969000
_diffrn_orient_matrix_UB_13      -0.0667035000
_diffrn_orient_matrix_UB_21      0.0266329000
_diffrn_orient_matrix_UB_22      0.0549041000
_diffrn_orient_matrix_UB_23      -0.0130690000
_diffrn_orient_matrix_UB_31      0.0607443000
_diffrn_orient_matrix_UB_32      -0.0264299000
_diffrn_orient_matrix_UB_33      -0.0039149000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2367
_reflns_number_total             2749
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0571
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.590(2)
 0.410(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C13-C12
 1.4 with sigma of 0.01
 C13-C11_$1
 1.4 with sigma of 0.01
 N5-C11
 1.5 with sigma of 0.001
 C12-C11
 1.4 with sigma of 0.01
 O1-N5 = O2-N5
 1.2 with sigma of 0.01
 C12-C13_$1
 2.4 with sigma of 0.01
 N5-C13_$1
 2.4 with sigma of 0.01
 N5-C12
 2.4 with sigma of 0.01
 C13-C11
 2.4 with sigma of 0.01
 C11-C12_$1
 2.4 with sigma of 0.01
 O1-O2
 2.1 with sigma of 0.01
 O1-C11
 2.53 with sigma of 0.005
 O2-C11
 2.53 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O1(0.5) O2(0.5) N5(0.5) H2(0.5) H5(0.5) C7(0.5) H7(0.5) C8(0.5)
 H8(0.5) H11(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.750000 -0.13075(3) 0.750000 0.05169(14) Uani 1 2 d S T P . .
Au2 Au 0.250000 -0.13625(2) 0.250000 0.06002(17) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 -0.13818(7) 0.750000 0.02703(17) Uani 1 2 d S T P . .
O1 O 0.598(2) 0.3979(16) 0.785(2) 0.188(8) Uani 0.5 1 d D U . A 6
O2 O 0.619(2) 0.5794(16) 0.806(2) 0.222(10) Uani 0.5 1 d D U . A 6
N1 N 0.250000 0.0549(5) 0.750000 0.0449(12) Uani 1 2 d S T P . .
N2 N 0.250000 0.6673(4) 0.750000 0.0415(13) Uani 1 2 d S T P . .
N3 N 0.4541(8) -0.1361(4) 0.7684(8) 0.0496(17) Uani 1 1 d . . . . .
N4 N 0.2487(8) -0.1388(4) 0.5453(8) 0.0529(18) Uani 1 1 d . . . . .
N5 N 0.608(2) 0.492(2) 0.7433(18) 0.148(8) Uani 0.5 1 d D U . A 6
C1 C 0.3101(6) 0.1140(4) 0.8480(7) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.352995 0.072580 0.916728 0.067 Uiso 1 1 calc R . . . .
C2 C 0.3116(6) 0.2359(5) 0.8517(6) 0.061(2) Uani 1 1 d . . . . .
H2 H 0.353812 0.275140 0.922454 0.073 Uiso 0.5 1 calc R . . B 1
C3 C 0.250000 0.2981(6) 0.750000 0.0571(18) Uani 1 2 d S T P D .
C4 C 0.250000 0.4251(6) 0.750000 0.058(2) Uani 1 2 d S T P D .
C5 C 0.3058(6) 0.4875(4) 0.8548(6) 0.0538(19) Uani 1 1 d . . . . .
H5 H 0.344856 0.448917 0.927567 0.065 Uiso 0.5 1 calc R . . C 1
C6 C 0.3026(5) 0.6087(4) 0.8494(5) 0.0460(16) Uani 1 1 d . . . . .
H6 H 0.340072 0.650523 0.920601 0.055 Uiso 1 1 calc R . . . .
C7 C 0.3625(11) 0.3012(8) 0.9462(10) 0.047(3) Uani 0.5 1 d . . . D 2
H7 H 0.402977 0.263751 1.019024 0.057 Uiso 0.5 1 calc R . . D 2
C8 C 0.3606(12) 0.4188(10) 0.9459(11) 0.058(3) Uani 0.5 1 d . . . D 2
H8 H 0.402768 0.455824 1.018228 0.069 Uiso 0.5 1 calc R . . D 2
C9 C 0.5615(10) -0.1336(5) 0.7647(10) 0.055(3) Uani 1 1 d . . . . .
C10 C 0.2500(10) -0.1393(5) 0.4389(9) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.5550(10) 0.5047(12) 0.6249(7) 0.129(4) Uani 1 1 d D U . E 5
H11 H 0.592983 0.509501 0.709926 0.154 Uiso 0.5 1 calc R . . E 5
C12 C 0.5335(11) 0.6036(8) 0.5540(13) 0.111(3) Uani 1 1 d D U . E 5
H12 H 0.556532 0.675430 0.592247 0.134 Uiso 1 1 calc R . . E 5
C13 C 0.4790(14) 0.6024(9) 0.4278(12) 0.177(7) Uani 1 1 d D U . E 5
H13 H 0.465758 0.671324 0.380152 0.212 Uiso 1 1 calc R . . E 5


_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 Au2 3.0734(4) 3_656 ?
Au1 C9 1.993(10) 2_656 ?
Au1 C9 1.993(10) . ?
Au2 C10 1.978(9) 2 ?
Au2 C10 1.978(9) . ?
Fe1 N1 2.222(6) . ?
Fe1 N2 2.239(5) 1_545 ?
Fe1 N3 2.125(8) 2_556 ?
Fe1 N3 2.125(8) . ?
Fe1 N4 2.141(8) . ?
Fe1 N4 2.141(8) 2_556 ?
O1 N5 1.183(10) . ?
O2 N5 1.198(10) . ?
N1 C1 1.336(7) . ?
N1 C1 1.336(7) 2_556 ?
N2 C6 1.315(6) 2_556 ?
N2 C6 1.315(6) . ?
N3 C9 1.129(12) . ?
N4 C10 1.115(12) . ?
C1 H1 0.9400 . ?
C1 C2 1.404(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.387(7) . ?
C2 C7 1.313(11) . ?
C3 C4 1.462(9) . ?
C4 C5 1.391(7) . ?
C4 C5 1.391(7) 2_556 ?
C5 H5 0.9400 . ?
C5 C6 1.396(6) . ?
C5 C8 1.325(12) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C7 C8 1.354(15) . ?
C8 H8 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.366(7) . ?
C11 C13 1.383(8) 3_666 ?
C12 H12 0.9400 . ?
C12 C13 1.387(8) . ?
C13 H13 0.9400 . ?

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
C9 Au1 Au2 90.94(17) . 3_656 ?
C9 Au1 Au2 90.94(17) 2_656 3_656 ?
C9 Au1 C9 178.1(3) . 2_656 ?
C10 Au2 Au1 91.03(17) . 3_656 ?
C10 Au2 Au1 91.03(17) 2 3_656 ?
C10 Au2 C10 177.9(3) 2 . ?
N1 Fe1 N2 180.0 . 1_545 ?
N3 Fe1 N1 89.36(13) . . ?
N3 Fe1 N1 89.36(13) 2_556 . ?
N3 Fe1 N2 90.64(13) 2_556 1_545 ?
N3 Fe1 N2 90.64(13) . 1_545 ?
N3 Fe1 N3 178.7(3) 2_556 . ?
N3 Fe1 N4 89.9(2) 2_556 2_556 ?
N3 Fe1 N4 90.1(2) . 2_556 ?
N3 Fe1 N4 90.1(2) 2_556 . ?
N3 Fe1 N4 89.9(2) . . ?
N4 Fe1 N1 90.18(13) 2_556 . ?
N4 Fe1 N1 90.18(13) . . ?
N4 Fe1 N2 89.82(13) 2_556 1_545 ?
N4 Fe1 N2 89.82(13) . 1_545 ?
N4 Fe1 N4 179.6(3) . 2_556 ?
C1 N1 Fe1 120.6(3) . . ?
C1 N1 Fe1 120.6(3) 2_556 . ?
C1 N1 C1 118.7(7) . 2_556 ?
C6 N2 Fe1 120.9(3) . 1_565 ?
C6 N2 Fe1 120.9(3) 2_556 1_565 ?
C6 N2 C6 118.2(6) 2_556 . ?
C9 N3 Fe1 172.8(8) . . ?
C10 N4 Fe1 178.9(8) . . ?
O1 N5 O2 124.8(15) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(6) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C7 C2 C1 126.5(7) . . ?
C7 C2 C3 114.0(6) . . ?
C2 C3 C2 118.0(7) . 2_556 ?
C2 C3 C4 121.0(3) 2_556 . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C3 121.1(3) 2_556 . ?
C5 C4 C5 117.8(7) 2_556 . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(6) . . ?
C6 C5 H5 120.7 . . ?
C8 C5 C4 112.2(7) . . ?
C8 C5 C6 129.2(7) . . ?
N2 C6 C5 123.4(5) . . ?
N2 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C2 C7 H7 117.8 . . ?
C2 C7 C8 124.5(9) . . ?
C8 C7 H7 117.8 . . ?
C5 C8 C7 127.1(10) . . ?
C5 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
N3 C9 Au1 177.5(9) . . ?
N4 C10 Au2 178.5(7) . . ?
C12 C11 H11 119.9 . . ?
C13 C11 H11 119.9 3_666 . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.7(7) . . ?
C13 C12 H12 118.6 . . ?
C11 C13 C12 117.0(8) 3_666 . ?
C11 C13 H13 121.5 3_666 . ?
C12 C13 H13 121.5 . . ?

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
Fe1 N1 C1 C2 -179.6(5) . . . . ?
Fe1 N2 C6 C5 -179.8(4) 1_565 . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N1 C1 C2 C7 176.4(8) . . . . ?
C1 N1 C1 C2 0.4(5) 2_556 . . . ?
C1 C2 C3 C2 0.4(4) . . . 2_556 ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C1 C2 C7 C8 -179.5(9) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C2 C3 C4 C5 176.6(4) . . . 2_556 ?
C2 C3 C4 C5 176.6(4) 2_556 . . . ?
C2 C3 C4 C5 -3.4(4) 2_556 . . 2_556 ?
C2 C7 C8 C5 2(2) . . . . ?
C3 C2 C7 C8 -2.1(15) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C5 C8 2.8(9) . . . . ?
C4 C5 C6 N2 -0.3(8) . . . . ?
C4 C5 C8 C7 -2.1(16) . . . . ?
C5 C4 C5 C6 0.2(4) 2_556 . . . ?
C5 C4 C5 C8 -177.2(9) 2_556 . . . ?
C6 N2 C6 C5 0.2(4) 2_556 . . . ?
C6 C5 C8 C7 -179.2(9) . . . . ?
C7 C2 C3 C2 -177.2(8) . . . 2_556 ?
C7 C2 C3 C4 2.8(8) . . . . ?
C8 C5 C6 N2 176.5(9) . . . . ?
C11 C12 C13 C11 1(2) . . . 3_666 ?
C13 C11 C12 C13 -1(3) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.896
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.590(2)
2 0.410(2)
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DJV-444-desolv
_database_code_depnum_ccdc_archive 'CCDC 2016312'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutro Facility
United Kingdom
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT699_DJV-444-desolv      
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: It is a powder sample in a borosilicate capillary
;
_vrf_PLAT241_DJV-444-desolv      
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N10 Check
RESPONSE: The analysis was made on a powder sample
;
_vrf_PLAT242_DJV-444-desolv      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Au1 Check
RESPONSE: The analysis was made on a powder sample
;
_vrf_PLAT601_DJV-444-desolv      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        138 Ang**3
RESPONSE: The sample was intentionately desolvated
;
# Added during the CSD deposition process: Tuesday 14 July 2020 06:25 PM
# end Validation Reply Form

_chemical_formula_moiety         'C16 H8 Au2 Fe N6'
_chemical_formula_sum            'C16 H8 Au2 Fe N6'
_chemical_formula_weight         734.07
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_cell_setting           monoclinic
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  yellow
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    2.08470
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'PANalytical EMPYREAN'
_diffrn_radiation_wavelength     1.540596
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        2.12488253
_pd_proc_ls_prof_wR_factor       3.0602168
_pd_proc_ls_prof_wR_expected     1.48225009
_refine_ls_goodness_of_fit_all   2.06457522
_refine_ls_R_factor_all          1.72335127
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           DJV-444-desolv
_cell_length_a                   12.0682(4)
_cell_length_b                   16.9687(4)
_cell_length_c                   11.4632(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.888(4)
_cell_angle_gamma                90
_cell_volume                     2338.91(11)
_symmetry_space_group_name_H-M   C2/m
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 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe12 Fe 4 0.75 0.5 0.64141(15) 1 0.5(4)
Au1 Au 8 0.5 0.75 0.64141(15) 1 0.50(10)
C15 C 8 0.4155(14) 0.8513(6) 0.6412(2) 1 10.0(9)
N8 N 8 0.368(2) 0.9086(10) 0.6411(3) 1 10.0(9)
C16 C 8 0.5845(14) 0.6487(6) 0.6416(2) 1 10.0(9)
N10 N 8 0.632(2) 0.5914(10) 0.6417(3) 1 10.0(9)
C3 C 8 0.6688(7) 0.4563(6) 0.01095(16) 0.5 10.0(9)
C8 C 8 0.6737(6) 0.4589(6) -0.11058(16) 0.5 10.0(9)
C9 C 8 0.8271(6) 0.5407(6) -0.09506(16) 0.5 10.0(9)
C10 C 8 0.8303(6) 0.5425(6) 0.02728(16) 0.5 10.0(9)
C6 C 8 0.6687(7) 0.4563(6) 0.25770(16) 0.5 10.0(9)
C7 C 8 0.6736(6) 0.4589(6) 0.38010(16) 0.5 10.0(9)
C13 C 8 0.8271(6) 0.5407(6) 0.27372(16) 0.5 10.0(9)
C14 C 8 0.8206(6) 0.5373(5) 0.39497(16) 0.5 10.0(9)
C4 C 8 0.5870(13) 0.4126(12) 0.06813(19) 0.25 10.0(9)
C5 C 8 0.5870(13) 0.4127(12) 0.18590(19) 0.25 10.0(9)
C11 C 8 0.9112(13) 0.5856(12) 0.10092(19) 0.25 10.0(9)
C12 C 8 0.9097(13) 0.5848(12) 0.21853(19) 0.25 10.0(9)
H7 H 8 0.6217(10) 0.4312(10) 0.41968(18) 0.5 12.0(11)
H14 H 8 0.8719(10) 0.5647(9) 0.44498(17) 0.5 12.0(11)
H8 H 8 0.6218(10) 0.4312(10) -0.15946(18) 0.5 12.0(11)
H9 H 8 0.8795(10) 0.5687(10) -0.13340(18) 0.5 12.0(11)
H4 H 8 0.5329(17) 0.3838(16) 0.0239(2) 0.25 12.0(11)
H5 H 8 0.5329(17) 0.3838(16) 0.2204(2) 0.25 12.0(11)
H11 H 8 0.9658(17) 0.6148(16) 0.0677(2) 0.25 12.0(11)
H12 H 8 0.9632(17) 0.6134(16) 0.2639(2) 0.25 12.0(11)
H3 H 8 0.6152(11) 0.4277(10) 0.04675(18) 0.25 12.0(11)
H6 H 8 0.6151(11) 0.4276(10) 0.21246(18) 0.25 12.0(11)
H10 H 8 0.8837(11) 0.5709(10) 0.07315(18) 0.25 12.0(11)
H13 H 8 0.8819(10) 0.5700(10) 0.24089(18) 0.25 12.0(11)
N2 N 4 0.75 0.5 -0.16211(15) 1 10.0(9)
N3 N 4 0.75 0.5 0.44546(15) 1 10.0(9)
C1 C 4 0.75 0.5 0.20292(15) 1 10.0(9)
C2 C 4 0.75 0.5 0.07992(15) 1 10.0(9)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C15 1.999(12) . . no
Au1 C16 1.999(12) . . no
Fe12 N3 2.246(2) . . no
Fe12 N10 2.11(2) . . no
Fe12 N2 2.252(2) . 1_556 no
Fe12 N10 2.11(2) . 4_565 no
Fe12 N8 2.11(2) . 5_545 no
Fe12 N8 2.11(2) . 8_565 no
N2 C8 1.333(8) . . no
N2 C9 1.346(7) . . no
N2 C8 1.333(8) . 4_565 no
N2 C9 1.346(7) . 4_565 no
N3 C7 1.334(7) . . no
N3 C14 1.243(7) . . no
N3 C7 1.334(7) . 4_565 no
N3 C14 1.243(7) . 4_565 no
N8 C15 1.13(2) . . no
N10 C16 1.13(2) . . no
C1 C2 1.410(2) . . no
C1 C6 1.418(8) . . no
C1 C13 1.369(7) . . no
C1 C6 1.418(8) . 4_565 no
C1 C13 1.369(7) . 4_565 no
C2 C3 1.415(8) . . no
C2 C10 1.387(8) . . no
C2 C3 1.415(8) . 4_565 no
C2 C10 1.387(8) . 4_565 no
C3 C8 1.400(3) . . no
C3 C4 1.437(17) . . no
C4 C5 1.350(4) . . no
C5 C6 1.435(16) . . no
C6 C7 1.400(3) . . no
C9 C10 1.400(3) . . no
C10 C11 1.435(16) . . no
C11 C12 1.350(4) . . no
C12 C13 1.436(17) . . no
C13 C14 1.400(3) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Au1 C16 180.0(6) . . . no
N3 Fe12 N10 93.39(11) . . . no
N2 Fe12 N3 180.00 1_556 . . no
N3 Fe12 N10 93.39(11) . . 4_565 no
N3 Fe12 N8 86.60(11) . . 5_545 no
N3 Fe12 N8 86.60(11) . . 8_565 no
N2 Fe12 N10 86.61(11) 1_556 . . no
N10 Fe12 N10 94.9(8) . . 4_565 no
N8 Fe12 N10 180.00 5_545 . . no
N8 Fe12 N10 85.1(8) 8_565 . . no
N2 Fe12 N10 86.61(11) 1_556 . 4_565 no
N2 Fe12 N8 93.40(11) 1_556 . 5_545 no
N2 Fe12 N8 93.40(11) 1_556 . 8_565 no
N8 Fe12 N10 85.1(8) 5_545 . 4_565 no
N8 Fe12 N10 180.00 8_565 . 4_565 no
N8 Fe12 N8 94.9(8) 5_545 . 8_565 no
C8 N2 C9 119.1(3) . . . no
Fe12 N2 C8 120.14(19) 1_554 . . no
Fe12 N2 C9 120.8(2) 1_554 . . no
Fe12 N3 C7 120.2(2) . . . no
Fe12 N3 C14 121.6(2) . . . no
C7 N3 C14 118.2(3) . . . no
Fe12 N8 C15 168.0(19) 5_455 . . no
Fe12 N10 C16 168.0(19) . . . no
C2 C1 C6 120.11(19) . . . no
C2 C1 C13 122.4(2) . . . no
C6 C1 C13 117.5(3) . . . no
C1 C2 C3 120.0(2) . . . no
C1 C2 C10 119.65(18) . . . no
C3 C2 C10 120.4(3) . . . no
C2 C3 C8 117.0(7) . . . no
C2 C3 C4 119.0(4) . . . no
C1 C6 C7 117.1(6) . . . no
C1 C6 C5 118.9(4) . . . no
N3 C7 C6 123.2(7) . . . no
N2 C8 C3 123.2(6) . . . no
N2 C9 C10 122.8(6) . . . no
C2 C10 C9 117.6(6) . . . no
C2 C10 C11 118.3(4) . . . no
C1 C13 C14 118.4(6) . . . no
C1 C13 C12 117.7(4) . . . no
N3 C14 C13 125.6(6) . . . no
Au1 C15 N8 179.8(17) . . . no
Au1 C16 N10 179.8(17) . . . no


loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 5.01400 14158.34693 13948.00000 0.00847
2 5.02700 14141.39318 13785.00000 0.00852
3 5.04000 14124.53503 14014.00000 0.00845
4 5.05300 14107.77151 14225.00000 0.00838
5 5.06600 14091.10167 13959.00000 0.00846
6 5.07900 14074.52458 14151.00000 0.00841
7 5.09200 14058.03929 14049.00000 0.00844
8 5.10500 14041.64488 13866.00000 0.00849
9 5.11800 14025.34043 14027.00000 0.00844
10 5.13100 14009.12503 13892.00000 0.00848
11 5.14400 13992.99778 14090.00000 0.00842
12 5.15700 13976.95778 13861.00000 0.00849
13 5.17000 13961.00415 13809.00000 0.00851
14 5.18300 13945.13600 13867.00000 0.00849
15 5.19600 13929.35247 13735.00000 0.00853
16 5.20900 13913.65269 13953.00000 0.00847
17 5.22200 13898.03580 13817.00000 0.00851
18 5.23500 13882.50096 13861.00000 0.00849
19 5.24800 13867.04732 13857.00000 0.00850
20 5.26100 13851.67404 13796.00000 0.00851
21 5.27400 13836.38031 13839.00000 0.00850
22 5.28700 13821.16529 13575.00000 0.00858
23 5.30000 13806.02818 13703.00000 0.00854
24 5.31300 13790.96816 13722.00000 0.00854
25 5.32600 13775.98445 13784.00000 0.00852
26 5.33900 13761.07624 13859.00000 0.00849
27 5.35200 13746.24275 13686.00000 0.00855
28 5.36500 13731.48321 13808.00000 0.00851
29 5.37800 13716.79683 13893.00000 0.00848
30 5.39100 13702.18285 13716.00000 0.00854
31 5.40400 13687.64053 13659.00000 0.00856
32 5.41700 13673.16909 13649.00000 0.00856
33 5.43000 13658.76780 13626.00000 0.00857
34 5.44300 13644.43591 13509.00000 0.00860
35 5.45600 13630.17270 13766.00000 0.00852
36 5.46900 13615.97744 13725.00000 0.00854
37 5.48200 13601.84940 13604.00000 0.00857
38 5.49500 13587.78788 13596.00000 0.00858
39 5.50800 13573.79216 13494.00000 0.00861
40 5.52100 13559.86154 13504.00000 0.00861
41 5.53400 13545.99533 13591.00000 0.00858
42 5.54700 13532.19283 13619.00000 0.00857
43 5.56000 13518.45337 13470.00000 0.00862
44 5.57300 13504.77627 13496.00000 0.00861
45 5.58600 13491.16085 13622.00000 0.00857
46 5.59900 13477.60645 13629.00000 0.00857
47 5.61200 13464.11240 13543.00000 0.00859
48 5.62500 13450.67806 13554.00000 0.00859
49 5.63800 13437.30277 13388.00000 0.00864
50 5.65100 13423.98590 13321.00000 0.00866
51 5.66400 13410.72680 13433.00000 0.00863
52 5.67700 13397.52484 13444.00000 0.00862
53 5.69000 13384.37940 13434.00000 0.00863
54 5.70300 13371.28985 13408.00000 0.00864
55 5.71600 13358.25559 13379.00000 0.00865
56 5.72900 13345.27600 13338.00000 0.00866
57 5.74200 13332.35048 13343.00000 0.00866
58 5.75500 13319.47842 13327.00000 0.00866
59 5.76800 13306.65924 13330.00000 0.00866
60 5.78100 13293.89234 13384.00000 0.00864
61 5.79400 13281.17715 13386.00000 0.00864
62 5.80700 13268.51309 13257.00000 0.00869
63 5.82000 13255.89957 13325.00000 0.00866
64 5.83300 13243.33605 13401.00000 0.00864
65 5.84600 13230.82194 13285.00000 0.00868
66 5.85900 13218.35670 13208.00000 0.00870
67 5.87200 13205.93977 13362.00000 0.00865
68 5.88500 13193.57061 13217.00000 0.00870
69 5.89800 13181.24867 13123.00000 0.00873
70 5.91100 13168.97341 13347.00000 0.00866
71 5.92400 13156.74431 13321.00000 0.00866
72 5.93700 13144.56083 13171.00000 0.00871
73 5.95000 13132.42245 13068.00000 0.00875
74 5.96300 13120.32866 13126.00000 0.00873
75 5.97600 13108.27893 13135.00000 0.00873
76 5.98900 13096.27277 13202.00000 0.00870
77 6.00200 13084.30966 13179.00000 0.00871
78 6.01500 13072.38911 13121.00000 0.00873
79 6.02800 13060.51062 13145.00000 0.00872
80 6.04100 13048.67370 13080.00000 0.00874
81 6.05400 13036.87787 12978.00000 0.00878
82 6.06700 13025.12264 13005.00000 0.00877
83 6.08000 13013.40754 13029.00000 0.00876
84 6.09300 13001.73209 12989.00000 0.00877
85 6.10600 12990.09583 13079.00000 0.00874
86 6.11900 12978.49829 13145.00000 0.00872
87 6.13200 12966.93902 13074.00000 0.00875
88 6.14500 12955.41755 12981.00000 0.00878
89 6.15800 12943.93345 12885.00000 0.00881
90 6.17100 12932.48625 12921.00000 0.00880
91 6.18400 12921.07553 13042.00000 0.00876
92 6.19700 12909.70084 13024.00000 0.00876
93 6.21000 12898.36174 12870.00000 0.00881
94 6.22300 12887.05781 12964.00000 0.00878
95 6.23600 12875.78863 12862.00000 0.00882
96 6.24900 12864.55377 12877.00000 0.00881
97 6.26200 12853.35281 12800.00000 0.00884
98 6.27500 12842.18534 12943.00000 0.00879
99 6.28800 12831.05096 12770.00000 0.00885
100 6.30100 12819.94925 12814.00000 0.00883
101 6.31400 12808.87982 12792.00000 0.00884
102 6.32700 12797.84226 12814.00000 0.00883
103 6.34000 12786.83619 12770.00000 0.00885
104 6.35300 12775.86121 12747.00000 0.00886
105 6.36600 12764.91694 12702.00000 0.00887
106 6.37900 12754.00300 12809.00000 0.00884
107 6.39200 12743.11901 12858.00000 0.00882
108 6.40500 12732.26459 12817.00000 0.00883
109 6.41800 12721.43938 12794.00000 0.00884
110 6.43100 12710.64300 12708.00000 0.00887
111 6.44400 12699.87510 12948.00000 0.00879
112 6.45700 12689.13531 12648.00000 0.00889
113 6.47000 12678.42328 12712.00000 0.00887
114 6.48300 12667.73866 12724.00000 0.00887
115 6.49600 12657.08114 12822.00000 0.00883
116 6.50900 12646.45050 12663.00000 0.00889
117 6.52200 12635.84687 12596.00000 0.00891
118 6.53500 12625.27098 12627.00000 0.00890
119 6.54800 12614.72462 12671.00000 0.00888
120 6.56100 12604.21106 12568.00000 0.00892
121 6.57400 12593.73563 12690.00000 0.00888
122 6.58700 12583.30665 12580.00000 0.00892
123 6.60000 12572.93668 12491.00000 0.00895
124 6.61300 12562.64443 12477.00000 0.00895
125 6.62600 12552.45816 12408.00000 0.00898
126 6.63900 12542.42085 12507.00000 0.00894
127 6.65200 12532.59895 12578.00000 0.00892
128 6.66500 12523.10027 12589.00000 0.00891
129 6.67800 12514.12966 12655.00000 0.00889
130 6.69100 12506.07691 12549.00000 0.00893
131 6.70400 12499.48149 12531.00000 0.00893
132 6.71700 12494.74504 12435.00000 0.00897
133 6.73000 12490.77049 12511.00000 0.00894
134 6.74300 12484.35444 12521.00000 0.00894
135 6.75600 12475.07895 12484.00000 0.00895
136 6.76900 12465.64845 12447.00000 0.00896
137 6.78200 12456.26992 12288.00000 0.00902
138 6.79500 12446.94535 12324.00000 0.00901
139 6.80800 12437.67756 12572.00000 0.00892
140 6.82100 12428.47053 12512.00000 0.00894
141 6.83400 12419.32992 12437.00000 0.00897
142 6.84700 12410.26368 12482.00000 0.00895
143 6.86000 12401.28300 12605.00000 0.00891
144 6.87300 12392.40361 12510.00000 0.00894
145 6.88600 12383.64779 12413.00000 0.00898
146 6.89900 12375.04784 12419.00000 0.00897
147 6.91200 12366.65139 12410.00000 0.00898
148 6.92500 12358.53039 12568.00000 0.00892
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1930 30.09100 3677.54026 3688.00000 0.01647
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1932 30.11700 3618.50931 3686.00000 0.01647
1933 30.13000 3583.37606 3753.00000 0.01632
1934 30.14300 3546.20058 3591.00000 0.01669
1935 30.15600 3508.63660 3601.00000 0.01666
1936 30.16900 3472.35980 3535.00000 0.01682
1937 30.18200 3438.73704 3488.00000 0.01693
1938 30.19500 3408.65080 3508.00000 0.01688
1939 30.20800 3382.50988 3444.00000 0.01704
1940 30.22100 3360.36815 3387.00000 0.01718
1941 30.23400 3342.05808 3411.00000 0.01712
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1946 30.29900 3297.08445 3355.00000 0.01726
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1948 30.32500 3295.92606 3388.00000 0.01718
1949 30.33800 3298.43693 3384.00000 0.01719
1950 30.35100 3303.03504 3338.00000 0.01731
1951 30.36400 3309.81862 3318.00000 0.01736
1952 30.37700 3318.95675 3362.00000 0.01725
1953 30.39000 3330.66689 3387.00000 0.01718
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1966 30.55900 3972.63190 3894.00000 0.01603
1967 30.57200 4103.92969 4012.00000 0.01579
1968 30.58500 4252.32188 4197.00000 0.01544
1969 30.59800 4414.64979 4327.00000 0.01520
1970 30.61100 4584.64784 4520.00000 0.01487
1971 30.62400 4752.41751 4729.00000 0.01454
1972 30.63700 4904.93508 4838.00000 0.01438
1973 30.65000 5028.19736 4924.00000 0.01425
1974 30.66300 5110.73506 4980.00000 0.01417
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1977 30.70200 5091.08919 5067.00000 0.01405
1978 30.71500 5012.99608 4992.00000 0.01415
1979 30.72800 4910.07243 4937.00000 0.01423
1980 30.74100 4786.54574 4783.00000 0.01446
1981 30.75400 4646.39766 4608.00000 0.01473
1982 30.76700 4494.96457 4492.00000 0.01492
1983 30.78000 4339.13037 4409.00000 0.01506
1984 30.79300 4186.14804 4273.00000 0.01530
1985 30.80600 4042.13742 4013.00000 0.01579
1986 30.81900 3911.19874 3921.00000 0.01597
1987 30.83200 3795.39150 3843.00000 0.01613
1988 30.84500 3695.12117 3782.00000 0.01626
1989 30.85800 3609.70415 3712.00000 0.01641
1990 30.87100 3537.86736 3506.00000 0.01689
1991 30.88400 3478.09605 3443.00000 0.01704
1992 30.89700 3428.84444 3425.00000 0.01709
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1994 30.92300 3356.16664 3348.00000 0.01728
1995 30.93600 3330.22853 3446.00000 0.01704
1996 30.94900 3309.82690 3286.00000 0.01744
1997 30.96200 3294.13966 3343.00000 0.01730
1998 30.97500 3282.52273 3386.00000 0.01719
1999 30.98800 3274.49830 3507.00000 0.01689
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2001 31.01400 3268.07450 3327.00000 0.01734
2002 31.02700 3269.43159 3368.00000 0.01723
2003 31.04000 3273.88586 3292.00000 0.01743
2004 31.05300 3281.63760 3157.00000 0.01780
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2006 31.07900 3308.68392 3405.00000 0.01714
2007 31.09200 3329.33332 3347.00000 0.01729
2008 31.10500 3356.15383 3302.00000 0.01740
2009 31.11800 3390.80570 3373.00000 0.01722
2010 31.13100 3435.72741 3353.00000 0.01727
2011 31.14400 3494.67818 3523.00000 0.01685
2012 31.15700 3573.97626 3640.00000 0.01657
2013 31.17000 3685.40289 3727.00000 0.01638
2014 31.18300 3852.39863 3884.00000 0.01605
2015 31.19600 4120.49526 4013.00000 0.01579
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2017 31.22200 5299.86270 4842.00000 0.01437
2018 31.23500 6394.21105 5734.00000 0.01321
2019 31.24800 7780.36988 6878.00000 0.01206
2020 31.26100 9130.14354 8501.00000 0.01085
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2108 32.40500 2972.62301 2992.00000 0.01828
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6387 88.03201 3091.31115 3159.00000 0.01779
6388 88.04500 3092.48437 3112.00000 0.01793
6389 88.05800 3093.76687 3138.00000 0.01785
6390 88.07100 3095.15367 3102.00000 0.01795
6391 88.08400 3096.63713 3012.00000 0.01822
6392 88.09700 3098.20723 3092.00000 0.01798
6393 88.11000 3099.85197 3196.00000 0.01769
6394 88.12300 3101.55565 3228.00000 0.01760
6395 88.13600 3103.30605 3150.00000 0.01782
6396 88.14900 3105.09081 3074.00000 0.01804
6397 88.16200 3106.90223 3081.00000 0.01802
6398 88.17500 3108.73848 3133.00000 0.01787
6399 88.18800 3110.60609 3170.00000 0.01776
6400 88.20100 3112.52145 3136.00000 0.01786
6401 88.21400 3114.51052 3153.00000 0.01781
6402 88.22701 3116.61059 3193.00000 0.01770
6403 88.24000 3118.85961 3149.00000 0.01782
6404 88.25300 3121.31014 3150.00000 0.01782
6405 88.26600 3124.00811 3176.00000 0.01774
6406 88.27900 3126.99321 3184.00000 0.01772
6407 88.29200 3130.28476 3146.00000 0.01783
6408 88.30500 3133.86380 3072.00000 0.01804
6409 88.31800 3137.64931 3124.00000 0.01789
6410 88.33100 3141.47442 3165.00000 0.01778
6411 88.34400 3145.07835 3167.00000 0.01777
6412 88.35700 3148.13781 3150.00000 0.01782
6413 88.37000 3150.35271 3141.00000 0.01784
6414 88.38300 3151.56002 3238.00000 0.01757
6415 88.39600 3151.80817 3254.00000 0.01753
6416 88.40900 3151.33427 3181.00000 0.01773
6417 88.42200 3150.47155 3173.00000 0.01775
6418 88.43501 3149.53672 3169.00000 0.01776
6419 88.44800 3148.76460 3163.00000 0.01778
6420 88.46100 3148.29111 3113.00000 0.01792
6421 88.47400 3148.17633 3153.00000 0.01781
6422 88.48700 3148.42678 3150.00000 0.01782
6423 88.50000 3149.01745 3069.00000 0.01805
6424 88.51300 3149.90619 3131.00000 0.01787
6425 88.52600 3151.04282 3162.00000 0.01778
6426 88.53900 3152.37511 3176.00000 0.01774
6427 88.55200 3153.85248 3115.00000 0.01792
6428 88.56500 3155.42719 3159.00000 0.01779
6429 88.57800 3157.05177 3057.00000 0.01809
6430 88.59100 3158.67308 3098.00000 0.01797
6431 88.60400 3160.22256 3143.00000 0.01784
6432 88.61700 3161.60710 3189.00000 0.01771
6433 88.63000 3162.70985 3098.00000 0.01797
6434 88.64301 3163.40886 3175.00000 0.01775
6435 88.65600 3163.61302 3162.00000 0.01778
6436 88.66900 3163.30937 3231.00000 0.01759
6437 88.68200 3162.57505 3181.00000 0.01773
6438 88.69500 3161.55979 3115.00000 0.01792
6439 88.70800 3160.43716 3132.00000 0.01787
6440 88.72100 3159.35579 3175.00000 0.01775
6441 88.73400 3158.42226 3121.00000 0.01790
6442 88.74700 3157.69299 3081.00000 0.01802
6443 88.76000 3157.18778 3090.00000 0.01799
6444 88.77300 3156.90067 3086.00000 0.01800
6445 88.78600 3156.81016 3153.00000 0.01781
6446 88.79900 3156.88621 3089.00000 0.01799
6447 88.81200 3157.09467 3244.00000 0.01756
6448 88.82500 3157.40003 3114.00000 0.01792
6449 88.83801 3157.76746 3125.00000 0.01789
6450 88.85100 3158.16262 3103.00000 0.01795
6451 88.86400 3158.55639 3158.00000 0.01779
6452 88.87700 3158.92184 3103.00000 0.01795
6453 88.89000 3159.23486 3135.00000 0.01786
6454 88.90300 3159.47545 3071.00000 0.01805
6455 88.91600 3159.62796 3133.00000 0.01787
6456 88.92900 3159.68134 3083.00000 0.01801
6457 88.94200 3159.62964 3153.00000 0.01781
6458 88.95500 3159.47272 3117.00000 0.01791
6459 88.96800 3159.21718 3176.00000 0.01774
6460 88.98100 3158.87635 3243.00000 0.01756
6461 88.99400 3158.46792 3147.00000 0.01783
6462 89.00700 3158.01342 3126.00000 0.01789
6463 89.02000 3157.53829 3037.00000 0.01815
6464 89.03300 3157.07045 3211.00000 0.01765
6465 89.04601 3156.63948 3064.00000 0.01807
6466 89.05900 3156.27809 3150.00000 0.01782
6467 89.07200 3156.01867 3076.00000 0.01803
6468 89.08500 3155.89652 3189.00000 0.01771
6469 89.09800 3155.94764 3178.00000 0.01774
6470 89.11100 3156.20806 3216.00000 0.01763
6471 89.12400 3156.71240 3098.00000 0.01797
6472 89.13700 3157.49203 3105.00000 0.01795
6473 89.15000 3158.57289 3148.00000 0.01782
6474 89.16300 3159.97328 3158.00000 0.01779
6475 89.17600 3161.70178 3167.00000 0.01777
6476 89.18900 3163.75490 3229.00000 0.01760
6477 89.20200 3166.11159 3199.00000 0.01768
6478 89.21500 3168.73288 3115.00000 0.01792
6479 89.22800 3171.55404 3181.00000 0.01773
6480 89.24100 3174.48380 3127.00000 0.01788
6481 89.25401 3177.40253 3099.00000 0.01796
6482 89.26700 3180.14962 3126.00000 0.01789
6483 89.28000 3182.56063 3136.00000 0.01786
6484 89.29300 3184.45613 3121.00000 0.01790
6485 89.30600 3185.68299 3166.00000 0.01777
6486 89.31900 3186.14038 3170.00000 0.01776
6487 89.33200 3185.80246 3158.00000 0.01779
6488 89.34500 3184.72686 3166.00000 0.01777
6489 89.35800 3183.04496 3191.00000 0.01770
6490 89.37100 3180.93770 3225.00000 0.01761
6491 89.38400 3178.60615 3259.00000 0.01752
6492 89.39700 3176.24528 3158.00000 0.01779
6493 89.41000 3174.02250 3126.00000 0.01789
6494 89.42300 3172.07224 3158.00000 0.01779
6495 89.43600 3170.49150 3152.00000 0.01781
6496 89.44901 3169.34720 3172.00000 0.01776
6497 89.46200 3168.68315 3217.00000 0.01763
6498 89.47500 3168.51322 3256.00000 0.01752
6499 89.48800 3168.83306 3242.00000 0.01756
6500 89.50100 3169.61970 3203.00000 0.01767
6501 89.51400 3170.83256 3169.00000 0.01776
6502 89.52700 3172.41272 3142.00000 0.01784
6503 89.54000 3174.28296 3125.00000 0.01789
6504 89.55300 3176.34967 3141.00000 0.01784
6505 89.56600 3178.50786 3202.00000 0.01767
6506 89.57900 3180.65028 3233.00000 0.01759
6507 89.59200 3182.68001 3226.00000 0.01761
6508 89.60500 3184.52419 3182.00000 0.01773
6509 89.61800 3186.14501 3182.00000 0.01773
6510 89.63100 3187.54432 3260.00000 0.01751
6511 89.64400 3188.75990 3224.00000 0.01761
6512 89.65701 3189.85578 3165.00000 0.01778
6513 89.67000 3190.90487 3189.00000 0.01771
6514 89.68300 3191.98399 3212.00000 0.01764
6515 89.69600 3193.15669 3186.00000 0.01772
6516 89.70900 3194.47213 3207.00000 0.01766
6517 89.72200 3195.96296 3184.00000 0.01772
6518 89.73500 3197.64624 3159.00000 0.01779
6519 89.74800 3199.52548 3184.00000 0.01772
6520 89.76100 3201.59327 3272.00000 0.01748
6521 89.77400 3203.83372 3249.00000 0.01754
6522 89.78700 3206.22459 3239.00000 0.01757
6523 89.80000 3208.73856 3225.00000 0.01761
6524 89.81300 3211.34516 3224.00000 0.01761
6525 89.82600 3214.01306 3170.00000 0.01776
6526 89.83900 3216.71043 3210.00000 0.01765
6527 89.85201 3219.40843 3226.00000 0.01761
6528 89.86501 3222.07537 3242.00000 0.01756
6529 89.87800 3224.68838 3285.00000 0.01745
6530 89.89100 3227.23420 3256.00000 0.01752
6531 89.90400 3229.70001 3271.00000 0.01748
6532 89.91700 3232.08190 3235.00000 0.01758
6533 89.93000 3234.38269 3251.00000 0.01754
6534 89.94300 3236.61111 3178.00000 0.01774
6535 89.95600 3238.77937 3257.00000 0.01752
6536 89.96900 3240.90478 3188.00000 0.01771
6537 89.98200 3243.01001 3214.00000 0.01764
####################################################################### 
# 
# 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_FeAu206K
_database_code_depnum_ccdc_archive 'CCDC 2010363'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_GEOM003_FeAu206K            
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: incommensurate structure; min, max, and ave values of bond distance are given
;
_vrf_GEOM006_FeAu206K            
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: incommensurate structure; min, max, and ave values of bond distance are given
;
_vrf_GEOM007_FeAu206K            
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: incommensurate structure; min, max, and ave values of bond distance are given
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C22 H13 Au2 Fe1 N7 O2'
_chemical_formula_weight         857.2
_chemical_melting_point          'not measured'
_chemical_compound_source        ?
_chemical_absolute_configuration .

_symmetry_cell_setting           monoclinic
_space_group_ssg_name            P2/n(\a1/2\g)0s

loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1+1/2,x2,-x3+1/2,x2-x4+1/2
3 -x1,-x2,-x3,-x4
4 x1+1/2,-x2,x3+1/2,-x2+x4+1/2

_cell_length_a                   10.2342(7)
_cell_length_b                   11.2690(8)
_cell_length_c                   10.2384(7)
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 92.665(5)
_cell_angle_gamma                90.000(6)
_cell_volume                     1179.51(14)

_cell_modulation_dimension       1
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.432000 0.500000 0.361600
_cell_formula_units_Z            2

_cell_measurement_reflns_used    4253
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      31.78
_cell_measurement_temperature    206
_cell_special_details            
; 
The cell parameters are in agreement with high symmetry data at 290K 
(i.e. HS phase). 
;

_exptl_crystal_density_diffrn    2.4135
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_F_000             788

_exptl_absorpt_coefficient_mu    13.047
_exptl_crystal_description       block
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
_exptl_crystal_colour            orange
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_T_max  0.674
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 -12 0.0378
1 16 1 0.0199
-1 -16 -1 0.0125
6 -2 -13 0.0369
1 -7 12 0.0378
-5 5 13 0.0511
-14 -1 0 0.0434
14 1 0 0.0456

_exptl_special_details           ?

_diffrn_ambient_temperature      206
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source_type    'Enhance (Mo) X-ray Source'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            40157
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_full        32.44
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_reduction_process ?

_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340382000
_diffrn_orient_matrix_UB_12      -0.0400889000
_diffrn_orient_matrix_UB_13      -0.0427780000
_diffrn_orient_matrix_UB_21      0.0530067000
_diffrn_orient_matrix_UB_22      -0.0404142000
_diffrn_orient_matrix_UB_23      0.0064654000
_diffrn_orient_matrix_UB_31      -0.0290014000
_diffrn_orient_matrix_UB_32      -0.0268349000
_diffrn_orient_matrix_UB_33      0.0542512000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -35.00   1.00   60.00    --  -30.39-178.00   0.00   38
  2  ω     57.00 113.00   1.00   60.00    --   32.43-178.00  60.00   56
  3  ω     40.00 103.00   1.00   60.00    --   32.43  57.00 -90.00   63
  4  ω     56.00 115.00   1.00   60.00    --   32.43-178.00 -60.00   59
  5  ω      4.00  76.00   1.00   60.00    --   32.43 -99.00  60.00   72
  6  ω    -40.00  98.00   1.00   60.00    --   32.43   0.00 -90.00  138
  7  ω     60.00  92.00   1.00   60.00    --   32.43 178.00-120.00   32
;

_refine_special_details          
; 
This is an incommensurately modulated structure. 
The average model was solved with charge flipping approach and refined in Jana2006.
H-atoms were added and constrained in Jana2006 by geometry.
Summary after Jana2006 final refinement cycle:
R factors : [12688=3704+8984/394],    Damping factor:   1.0000          
GOF(obs)=  1.55    GOF(all)=  1.18                                      
R(obs)=   4.16    wR(obs)=   4.87    R(all)=   16.18    wR(all)=   7.06 
R factors for main reflections : [4238=2583+1655]                       
R(obs)=   3.35    wR(obs)=   4.12    R(all)=    6.35    wR(all)=   4.67 
R factors for satellites +-(1) : [8450=1121+7329]                       
R(obs)=  10.93    wR(obs)=  13.80    R(all)=   44.03    wR(all)=  24.00 
Last wR(all):  7.06                                                     
Maximum change/s.u. :    0.0379 for osin1[H1c8].
;

_reflns_number_total             12688
_reflns_number_gt                3704
_reflns_threshold_expression     I>3σ(I)
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.0487
_refine_ls_R_factor_all          0.1618
_refine_ls_wR_factor_ref         0.0706
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_goodness_of_fit_gt    1.55
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         12688
_refine_ls_number_parameters     394
_refine_ls_number_restraints     19
_refine_ls_number_constraints    160
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0379
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -2.0133 8.8022 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    Jana2006
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Mercury 4.0 (Macrae et al.,2020)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
N5 . O1 . 1.3 0.05
N5 . O2 . 1.3 0.05
C12 . N5 . 1.5 0.005
C11 . C12 . 1.39 0.005
C12 . C13 . 1.39 0.005
C13 . C11 3_5655 1.39 0.005
C5 . C8 . 1.39 0.005
C2 . C7 . 1.39 0.005
N1 . C1 . 1.38 0.005
N2 . C6 . 1.38 0.005

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C12 . N5 . O1 . 120 0.5
C12 . N5 . O2 . 120 0.5
C11 . C12 . N5 . 120 0.5
O1 . N5 . O2 . 120 0.5
C11 . C12 . C13 . 120 0.5
C12 . C13 . C11 3_5655 120 0.5
C13 . C11 3_5655 C12 3_5655 120 0.5
C3 . C2 . C7 . 120 0.5
C4 . C5 . C8 . 120 0.5

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.25 0.13263(2) 0.25 Uani 0.03829(10) 2 1 d . . .
Au2 Au 0.25 0.86400(3) 0.25 Uani 0.04668(12) 2 1 d . . .
Fe1 Fe -0.25 0.13840(7) 0.25 Uani 0.0216(2) 2 1 d . . .
N1 N -0.25 0.3217(4) 0.25 Uani 0.0318(17) 2 1 d . . .
C4 C -0.25 -0.2928(6) 0.25 Uani 0.046(3) 2 1 d . . .
N2 N -0.25 -0.0452(5) 0.25 Uani 0.0358(19) 2 1 d . . .
N4 N -0.2467(4) 0.1380(3) 0.0553(4) Uani 0.0356(14) 4 1 d . . .
C1 C -0.1928(4) 0.3875(4) 0.3504(4) Uani 0.0331(15) 4 1 d . . .
C9 C 0.0568(6) 0.1368(4) 0.2605(5) Uani 0.0401(17) 4 1 d . . .
C6 C -0.1854(5) -0.1094(4) 0.3477(4) Uani 0.0409(18) 4 1 d . . .
C3 C -0.25 0.5696(6) 0.25 Uani 0.039(2) 2 1 d . . .
C2 C -0.1899(4) 0.5105(4) 0.3512(5) Uani 0.0397(18) 4 1 d . . .
C5 C -0.1889(4) -0.2365(4) 0.3529(5) Uani 0.047(2) 4 1 d . . .
N3 N -0.0550(4) 0.1375(3) 0.2606(4) Uani 0.0362(14) 4 1 d . . .
C11 C 0.0358(4) 0.3954(3) 0.0617(4) Uani 0.127(3) 4 1 d . . .
C12 C 0.0524(3) 0.5033(4) 0.1262(3) Uani 0.127(3) 4 1 d . . .
C13 C 0.0174(4) 0.6082(3) 0.0651(4) Uani 0.127(3) 4 1 d . . .
N5 N 0.1089(4) 0.5069(6) 0.2637(3) Uani 0.127(3) 4 0.5 d . . .
C8 C -0.1283(8) -0.3024(7) 0.4529(6) Uani 0.034(2) 4 0.5 d . . .
C7 C -0.1326(9) 0.5734(7) 0.4555(7) Uani 0.034(2) 4 0.5 d . . .
O1 O 0.1438(6) 0.4053(10) 0.3253(7) Uani 0.127(3) 4 0.5 d . . .
O2 O 0.1232(6) 0.6038(10) 0.3203(7) Uani 0.127(3) 4 0.5 d . . .
C10 C -0.2473(6) 0.1381(4) -0.0559(6) Uani 0.0432(19) 4 1 d . . .
H1c11 H 0.061431 0.322987 0.105272 Uiso 0.1526 4 1 d . . .
H1c13 H 0.029715 0.682598 0.109632 Uiso 0.1526 4 1 d . . .
H1c12 H 0.088694 0.504742 0.214363 Uiso 0.1526 4 0.5 d . . .
H1c1 H -0.15277 0.346053 0.423761 Uiso 0.0397 4 1 d . . .
H1c5 H -0.150065 -0.279692 0.425523 Uiso 0.057 4 0.5 d . . .
H1c8 H -0.081622 -0.261364 0.522671 Uiso 0.0408 4 0.5 d . . .
H1c7 H -0.095864 0.531395 0.52999 Uiso 0.0408 4 0.5 d . . .
H1c2 H -0.14625 0.552855 0.421812 Uiso 0.0476 4 0.5 d . . .
H1c6 H -0.136065 -0.067339 0.414922 Uiso 0.049 4 1 d . . .



loop_
_atom_site_Fourier_wave_vector_seq_id
_jana_atom_site_Fourier_wave_vector_q1_coeff
1 1
2 2

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
N5 1
C8 1
C7 1
O1 0.5
O2 0.5
H1c12 0.5
H1c5 1
H1c8 1
H1c7 1
H1c2 1

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
N5 1 0.50(4) -0.16(4)
C8 1 -0.53(3) 0.08(3)
C7 1 -0.46(3) 0.28(3)
O1 1 0.114(16) 0.001(16)
O2 1 0.192(16) 0.073(16)
H1c12 1 -0.233(19) 0.12(2)
H1c5 1 0.526 -0.1089
H1c8 1 -2.43(4) 2.76(4)
H1c7 1 -0.49(3) 0.22(3)
H1c2 1 0.4009 -0.3575

loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Au1 x 1 -0.00217(4) -0.00096(2)
Au1 y 1 -0.001204(19) 0.00272(4)
Au1 z 1 0.00772(5) 0.00342(2)
Au2 x 1 0.01032(6) -0.00470(3)
Au2 y 1 0.00173(2) 0.00379(5)
Au2 z 1 0.00304(4) -0.001382(19)
Fe1 x 1 -0.00074(13) -0.00034(6)
Fe1 y 1 0.00000(6) 0.00001(13)
Fe1 z 1 -0.00094(12) -0.00044(6)
N1 x 1 -0.0021(5) -0.0033(8)
N1 y 1 -0.0013(7) 0.0008(4)
N1 z 1 -0.0022(4) -0.0036(7)
C4 x 1 0.0032(7) -0.0042(9)
C4 y 1 -0.0012(8) -0.0009(6)
C4 z 1 0.0101(7) -0.0133(9)
C4 x 2 0.0002(5) -0.00004(15)
C4 y 2 0.0000(2) 0.0000(8)
C4 z 2 0.0003(7) -0.0001(2)
N2 x 1 0.0023(9) -0.00033(13)
N2 y 1 -0.00025(12) -0.0017(8)
N2 z 1 0.0056(8) -0.00080(12)
N4 x 1 0.0013(7) -0.0072(7)
N4 y 1 -0.0045(6) 0.0003(6)
N4 z 1 -0.0027(6) -0.0031(6)
C1 x 1 -0.0009(7) -0.0046(8)
C1 y 1 -0.0027(7) 0.0027(7)
C1 z 1 0.0016(6) -0.0063(7)
C9 x 1 0.0004(9) -0.0010(9)
C9 y 1 -0.0018(8) 0.0029(8)
C9 z 1 0.0059(8) -0.0037(8)
C6 x 1 0.0012(8) 0.0007(8)
C6 y 1 0.0021(7) -0.0024(7)
C6 z 1 0.0082(8) -0.0005(7)
C3 x 1 0.0015(2) -0.0065(10)
C3 y 1 -0.0033(10) -0.0007(2)
C3 z 1 0.0038(2) -0.0170(11)
C2 x 1 0.0013(6) -0.0054(7)
C2 y 1 -0.0039(6) -0.0004(6)
C2 z 1 0.0046(8) -0.0141(7)
C2 x 2 0.00000(18) -0.00002(18)
C2 y 2 0.00000(16) 0.00001(16)
C2 z 2 0.0000(2) 0.0000(2)
C5 x 1 0.0039(6) -0.0055(5)
C5 y 1 -0.0037(4) -0.0028(5)
C5 z 1 0.0126(4) -0.0117(4)
C5 x 2 0.00000(19) -0.0001(2)
C5 y 2 0.0000(2) 0.0000(2)
C5 z 2 0.0001(2) -0.0001(2)
N3 x 1 -0.0004(7) 0.0009(7)
N3 y 1 0.0013(6) 0.0010(6)
N3 z 1 0.0038(6) -0.0046(6)
N5 x 1 0 0
N5 y 1 0 0
N5 z 1 0 0
C8 x 1 0.0092(12) -0.0019(11)
C8 y 1 -0.0050(10) -0.0023(10)
C8 z 1 0.0106(9) -0.0103(8)
C8 x 2 0.0000(2) 0.0000(2)
C8 y 2 -0.0001(2) 0.0000(2)
C8 z 2 0.0000(2) -0.0001(2)
C7 x 1 0.0092(12) -0.0019(11)
C7 y 1 -0.0050(10) -0.0023(10)
C7 z 1 0.0106(9) -0.0103(8)
C7 x 2 0.0000(2) 0.0000(2)
C7 y 2 -0.0001(2) 0.0000(2)
C7 z 2 0.0000(2) -0.0001(2)
O1 x 1 -0.0016(4) -0.0001(4)
O1 y 1 0.0074(10) -0.0020(10)
O1 z 1 -0.0021(7) -0.0006(7)
O2 x 1 -0.0016(4) -0.0001(4)
O2 y 1 0.0074(10) -0.0020(10)
O2 z 1 -0.0021(7) -0.0006(7)
C10 x 1 -0.0024(9) -0.0102(9)
C10 y 1 -0.0048(8) 0.0019(8)
C10 z 1 -0.0024(8) -0.0041(8)
H1c11 x 1 -0.001 -0.0168
H1c11 y 1 -0.001 -0.0168
H1c11 z 1 -0.001 -0.0168
H1c13 x 1 0.006 -0.0157
H1c13 y 1 0.006 -0.0157
H1c13 z 1 0.006 -0.0157
H1c12 x 1 0.005 -0.016
H1c12 y 1 0.005 -0.016
H1c12 z 1 0.005 -0.016
H1c1 x 1 -0.002 -0.0058
H1c1 y 1 -0.0033 0.0055
H1c1 z 1 0.0033 -0.0032
H1c5 x 1 0.0055 -0.0063
H1c5 y 1 -0.002 -0.0051
H1c5 z 1 0.0146 -0.0106
H1c8 x 1 0.013 0.0045
H1c8 y 1 -0.0045 -0.0024
H1c8 z 1 0.012 -0.0081
H1c7 x 1 0.0118 0.0025
H1c7 y 1 -0.0042 -0.0017
H1c7 z 1 0.0111 -0.0093
H1c2 x 1 0.0031 -0.0032
H1c2 y 1 -0.0053 0.0001
H1c2 z 1 0.0114 -0.0133
H1c6 x 1 -0.0018 0.0017
H1c6 y 1 0.0066 -0.002
H1c6 z 1 0.0066 0.003

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
Au1 U11 1 -0.00106(11) 0.0024(3)
Au1 U22 1 -0.00010(10) 0.0002(2)
Au1 U33 1 -0.00240(13) 0.0054(3)
Au1 U12 1 0.0022(2) 0.00098(10)
Au1 U13 1 0.00104(10) -0.0023(2)
Au1 U23 1 0.0015(2) 0.00066(10)
Au2 U11 1 -0.00079(19) -0.0017(4)
Au2 U22 1 -0.00046(11) -0.0010(2)
Au2 U33 1 -0.00125(10) -0.0027(2)
Au2 U12 1 -0.0028(3) 0.00129(12)
Au2 U13 1 -0.00124(11) -0.0027(3)
Au2 U23 1 0.0012(2) -0.00055(10)
Fe1 U11 1 0.0010(3) -0.0022(7)
Fe1 U22 1 0.0009(3) -0.0018(7)
Fe1 U33 1 -0.0001(3) 0.0003(6)
Fe1 U12 1 0.0006(6) 0.0003(3)
Fe1 U13 1 0.0005(3) -0.0012(5)
Fe1 U23 1 -0.0007(6) -0.0003(3)
N1 U11 1 0.008(5) -0.005(3)
N1 U22 1 0.000(5) 0.000(3)
N1 U33 1 -0.002(5) 0.001(3)
N1 U12 1 -0.005(3) -0.007(4)
N1 U13 1 -0.024(4) 0.015(2)
N1 U23 1 -0.004(3) -0.007(4)
C4 U11 1 -0.037(7) -0.028(6)
C4 U22 1 0.013(6) 0.010(5)
C4 U33 1 -0.008(7) -0.006(6)
C4 U12 1 0.005(4) -0.007(5)
C4 U13 1 0.000(6) 0.000(5)
C4 U23 1 0.017(4) -0.022(5)
N2 U11 1 0.0001(9) 0.001(7)
N2 U22 1 0.0003(8) 0.002(6)
N2 U33 1 -0.0011(8) -0.008(6)
N2 U12 1 -0.010(5) 0.0014(7)
N2 U13 1 -0.0006(7) -0.004(5)
N2 U23 1 -0.019(5) 0.0027(7)
N4 U11 1 -0.012(5) 0.008(4)
N4 U22 1 0.007(4) 0.003(4)
N4 U33 1 0.000(4) -0.002(4)
N4 U12 1 -0.005(4) 0.007(4)
N4 U13 1 0.002(3) -0.005(3)
N4 U23 1 0.001(4) -0.006(4)
C1 U11 1 0.019(5) 0.011(5)
C1 U22 1 -0.018(5) 0.004(5)
C1 U33 1 0.005(5) 0.002(5)
C1 U12 1 -0.005(4) 0.001(4)
C1 U13 1 -0.004(4) 0.002(4)
C1 U23 1 0.008(4) 0.003(4)
C9 U11 1 -0.025(6) -0.014(6)
C9 U22 1 0.011(5) 0.006(5)
C9 U33 1 0.007(5) 0.003(5)
C9 U12 1 0.012(5) -0.003(5)
C9 U13 1 -0.007(4) 0.000(4)
C9 U23 1 0.002(4) -0.007(4)
C6 U11 1 0.002(6) 0.019(6)
C6 U22 1 0.001(5) 0.005(5)
C6 U33 1 -0.001(5) -0.006(5)
C6 U12 1 0.002(5) 0.005(5)
C6 U13 1 -0.001(4) -0.003(4)
C6 U23 1 0.005(5) -0.006(5)
C3 U11 1 0.001(8) 0.0001(17)
C3 U22 1 0.003(7) 0.0007(16)
C3 U33 1 -0.005(8) -0.0012(19)
C3 U12 1 -0.0035(12) 0.016(6)
C3 U13 1 0.014(6) 0.0032(14)
C3 U23 1 -0.0049(13) 0.022(6)
C2 U11 1 -0.006(5) -0.006(5)
C2 U22 1 0.002(5) 0.008(5)
C2 U33 1 0.011(6) 0.013(5)
C2 U12 1 -0.006(5) -0.004(5)
C2 U13 1 0.002(4) 0.010(4)
C2 U23 1 0.007(5) -0.007(5)
C5 U11 1 -0.001(6) -0.010(6)
C5 U22 1 0.015(6) 0.015(6)
C5 U33 1 -0.009(6) -0.018(6)
C5 U12 1 -0.010(5) 0.019(5)
C5 U13 1 -0.008(5) -0.007(5)
C5 U23 1 -0.010(5) 0.023(5)
N3 U11 1 0.010(4) 0.002(4)
N3 U22 1 -0.007(4) -0.002(4)
N3 U33 1 -0.011(4) -0.005(4)
N3 U12 1 0.001(4) -0.008(4)
N3 U13 1 -0.003(3) 0.000(3)
N3 U23 1 0.010(3) -0.002(3)
C10 U11 1 -0.007(7) 0.017(7)
C10 U22 1 -0.005(5) -0.001(5)
C10 U33 1 -0.001(5) 0.014(5)
C10 U12 1 0.001(5) 0.000(5)
C10 U13 1 -0.006(5) 0.006(5)
C10 U23 1 -0.005(4) -0.007(4)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_ssg_symmetry_1
_geom_bond_site_ssg_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
Au1 Au2 . 1_5455 3.0289(7) 3.0138(8) 3.0406(8) ?
Au1 C9 . . 1.986(11) 1.953(11) 2.019(11) ?
Au1 C9 . 2_5555 1.986(11) 1.953(11) 2.019(11) ?
Au2 C10 . 3_5655 1.986(10) 1.970(10) 2.002(10) ?
Au2 C10 . 4_5655 1.986(10) 1.970(10) 2.002(10) ?
Fe1 N1 . . 2.066(8) 2.048(9) 2.084(9) ?
Fe1 N2 . . 2.070(8) 2.049(11) 2.089(11) ?
Fe1 N4 . . 1.997(8) 1.964(8) 2.029(8) ?
Fe1 N4 . 2_4555 1.997(8) 1.964(8) 2.029(8) ?
Fe1 N3 . . 1.994(8) 1.978(8) 2.010(8) ?
Fe1 N3 . 2_4555 1.994(8) 1.978(8) 2.010(8) ?
N1 C1 . . 1.376(11) 1.375(11) 1.378(11) ?
N1 C1 . 2_4555 1.376(11) 1.375(11) 1.378(11) ?
C4 C3 . 1_5455 1.551(18) 1.53(2) 1.57(2) ?
C4 C5 . . 1.357(15) 1.270(17) 1.438(17) ?
C4 C5 . 2_4555 1.357(15) 1.270(17) 1.438(17) ?
N2 C6 . . 1.378(11) 1.377(12) 1.379(12) ?
N2 C6 . 2_4555 1.378(11) 1.377(12) 1.379(12) ?
N4 C10 . . 1.138(13) 1.117(13) 1.159(13) ?
C1 C2 . . 1.388(13) 1.367(13) 1.412(13) ?
C1 H1c1 . . 1.0(10) 1.0(10) 1.0(10) ?
C9 N3 . . 1.144(14) 1.123(14) 1.166(14) ?
C6 C5 . . 1.437(13) 1.382(13) 1.491(13) ?
C6 H1c6 . . 1.0(10) 1.0(10) 1.0(10) ?
C3 C2 . . 1.355(13) 1.331(14) 1.379(14) ?
C3 C2 . 2_4555 1.355(13) 1.331(14) 1.379(14) ?
C2 C7 . . 1.390(17) 1.389(18) 1.390(18) ?
C2 H1c2 . . 1.0(10) 1.0(10) 1.0(10) ?
C5 C8 . . 1.389(16) 1.386(17) 1.392(17) ?
C5 H1c5 . . 1.0(10) 1.0(10) 1.0(10) ?
C11 C12 . . 1.391(6) 1.391(6) 1.391(6) ?
C11 C13 . 3_5655 1.385(6) 1.385(6) 1.385(6) ?
C11 H1c11 . . 1.0(11) 1.0(11) 1.0(11) ?
C12 C13 . . 1.377(6) 1.377(6) 1.377(6) ?
C12 N5 . . 1.497(4) 1.497(4) 1.497(4) ?
C12 H1c12 . . 1.0(10) 0.8(10) 1.2(10) ?
C13 H1c13 . . 1.0(11) 0.7(11) 1.2(11) ?
N5 O1 . . 1.349(16) 1.263(16) 1.434(16) ?
N5 O2 . . 1.241(17) 1.177(17) 1.308(17) ?
N5 H1c12 . . 0.6(10) 0.4(10) 0.8(10) ?
C8 C7 . 1_5455 1.40(2) 1.38(2) 1.42(2) ?
C8 H1c5 . . 0.4(10) 0.4(11) 0.4(11) ?
C8 H1c8 . . 1.0(10) 1.0(10) 1.0(10) ?
C7 H1c7 . . 1.0(10) 1.0(10) 1.0(10) ?
C7 H1c2 . . 0.4(10) 0.4(10) 0.4(10) ?
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeAu15KDARK
_database_code_depnum_ccdc_archive 'CCDC 2010365'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CELLK01_FeAu15KDARK         
;
PROBLEM: Check that the cell measurement temperature is in Kelvin.
RESPONSE: yes
;
_vrf_PLAT971_FeAu15KDARK         
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From C11             2.03 eA-3
RESPONSE: Due to disorder of BzNO2
;
_vrf_PLAT976_FeAu15KDARK         
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From O1             -0.94 eA-3
RESPONSE: Due to disorder of BzNO2
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H16 Au4 Fe2 N12), C6 H5 N O2'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C22 H10 Au2 Fe N7 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.1143(3)
_cell_length_b                   11.1281(3)
_cell_length_c                   10.1146(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.745(3)
_cell_angle_gamma                90
_cell_volume                     1137.90(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    15
_cell_measurement_theta_max      32.8410
_cell_measurement_theta_min      3.4180
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    13.525
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 16 0 0.0100
0 -16 0 0.0316
-14 0 -2 0.0635
14 1 2 0.0842
0 0 14 0.0100
0 0 -14 0.0403

_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.042
_exptl_special_details           
;
No light exposure. Dark data.
;

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0048 15.9703 -0.0171 0.9777 -0.2275 -0.1701
0.0048 -15.9703 0.0171 -0.9777 0.2275 0.1701
-13.9910 0.0072 -2.0038 0.1590 -0.0515 0.9823
13.9907 0.9909 2.0027 -0.0979 0.0373 -0.9929
-0.0135 0.0403 13.9975 -0.2488 -0.9324 -0.1796
0.0135 -0.0403 -13.9975 0.2488 0.9324 0.1796

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.892
_diffrn_ambient_temperature      15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 106.00   1.00    3.00    --   35.69  57.00  60.00   52
  2  ω     82.00 109.00   1.00    3.00    --   35.69 178.00  30.00   27
  3  ω     38.00 102.00   1.00    3.00    --   35.69 178.00 -30.00   64
  4  ω    -71.00 -45.00   1.00    3.00    --    1.02 -38.00  90.00   26
  5  ω   -104.00 -27.00   1.00    3.00    --  -33.66 -57.00 150.00   77
  6  ω   -116.00 -53.00   1.00    3.00    --  -33.66 178.00 -90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087633000
_diffrn_orient_matrix_UB_12      0.0611994000
_diffrn_orient_matrix_UB_13      -0.0179594000
_diffrn_orient_matrix_UB_21      0.0132054000
_diffrn_orient_matrix_UB_22      -0.0143096000
_diffrn_orient_matrix_UB_23      -0.0665551000
_diffrn_orient_matrix_UB_31      -0.0683714000
_diffrn_orient_matrix_UB_32      -0.0106886000
_diffrn_orient_matrix_UB_33      -0.0128640000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1748
_reflns_number_total             2490
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+4.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          
;
High maximas are shown due to unresolved disorder of BzNO2 position. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-N5 = O1-N5
 1.3 with sigma of 0.01
 C13-C12 = C12-C11
 1.4 with sigma of 0.01
 N5-C11
 1.55 with sigma of 0.01
 O1-O2
 2.43 with sigma of 0.01
 O2-C11
 2.45 with sigma of 0.01
 O1-C11
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C11: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O1 \\sim O2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(N2) \\sim Ueq: with sigma of 0.0025 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: O1(0.5) O2(0.5) N5(0.5) H2(0.5) H5(0.5) C7(0.5) H7(0.5) C8(0.5)
 H8(0.5) H11(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.750000 -0.13563(5) 0.750000 0.01972(15) Uani 1 2 d S T P . .
Au2 Au 0.250000 -0.13347(4) 0.250000 0.01546(14) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 -0.13840(15) 0.750000 0.0082(3) Uani 1 2 d S T P . .
O1 O 0.8223(18) 0.3998(15) 0.628(2) 0.110(8) Uani 0.5 1 d D U . A 6
O2 O 0.8142(19) 0.6158(15) 0.608(3) 0.138(10) Uani 0.5 1 d D U . A 6
N1 N 0.250000 0.0418(9) 0.750000 0.013(2) Uani 1 2 d S T P . .
N2 N 0.250000 0.6806(8) 0.750000 0.0074(19) Uani 1 2 d S TU P . .
N3 N 0.4401(6) -0.1386(6) 0.7444(7) 0.0134(15) Uani 1 1 d . . . . .
N4 N 0.2397(6) -0.1373(6) 0.5585(7) 0.0131(14) Uani 1 1 d . . . . .
N5 N 0.7653(14) 0.5066(14) 0.610(2) 0.063(6) Uani 0.5 1 d D U . A 6
C1 C 0.3440(8) 0.1045(8) 0.8153(9) 0.0185(19) Uani 1 1 d . . . . .
H1 H 0.410064 0.061194 0.864137 0.022 Uiso 1 1 calc R . . . .
C2 C 0.3510(9) 0.2307(9) 0.8161(9) 0.026(2) Uani 1 1 d . U . . .
H2 H 0.422445 0.270751 0.860314 0.031 Uiso 0.5 1 calc R . . B 1
C3 C 0.250000 0.2966(13) 0.750000 0.027(3) Uani 1 2 d S TU P D .
C4 C 0.250000 0.4264(12) 0.750000 0.021(3) Uani 1 2 d S TU P D .
C5 C 0.3545(8) 0.4928(8) 0.8096(8) 0.0177(18) Uani 1 1 d . U . . .
H5 H 0.427938 0.452333 0.849925 0.021 Uiso 0.5 1 calc R . . C 1
C6 C 0.3500(8) 0.6172(7) 0.8093(8) 0.0154(18) Uani 1 1 d . . . . .
H6 H 0.420071 0.660108 0.852459 0.018 Uiso 1 1 calc R . . . .
C7 C 0.4453(15) 0.2988(15) 0.8685(16) 0.013(3) Uani 0.5 1 d . . . D 2
H7 H 0.516222 0.259178 0.914237 0.016 Uiso 0.5 1 calc R . . D 2
C8 C 0.4500(15) 0.4195(16) 0.8628(15) 0.013(3) Uani 0.5 1 d . U . D 2
H8 H 0.527061 0.457182 0.899406 0.016 Uiso 0.5 1 calc R . . D 2
C9 C 0.5539(8) -0.1371(8) 0.7445(9) 0.0191(19) Uani 1 1 d . . . . .
C10 C 0.2415(9) -0.1364(8) 0.4455(9) 0.0177(18) Uani 1 1 d . . . . .
C11 C 0.6188(11) 0.4985(12) 0.5563(13) 0.069(3) Uani 1 1 d D U . . .
H11 H 0.704336 0.493604 0.597494 0.083 Uiso 0.5 1 calc R . . A 7
C12 C 0.5524(12) 0.3918(11) 0.5340(11) 0.054(3) Uani 1 1 d D U . . .
H12 H 0.593083 0.318039 0.559319 0.065 Uiso 1 1 calc R . . . .
C13 C 0.4264(13) 0.3914(15) 0.4749(12) 0.069(3) Uani 1 1 d D U . . .
H13 H 0.377154 0.319992 0.458152 0.083 Uiso 1 1 calc R . . . .


_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 Au2 2.9946(6) 3_656 ?
Au1 C9 1.983(8) 2_656 ?
Au1 C9 1.983(8) . ?
Au2 C10 1.982(9) . ?
Au2 C10 1.982(9) 2 ?
Fe1 N1 2.005(10) . ?
Fe1 N2 2.015(10) 1_545 ?
Fe1 N3 1.926(6) 2_556 ?
Fe1 N3 1.926(6) . ?
Fe1 N4 1.937(7) . ?
Fe1 N4 1.937(7) 2_556 ?
O1 N5 1.331(9) . ?
O2 N5 1.313(9) . ?
N1 C1 1.338(10) 2_556 ?
N1 C1 1.338(10) . ?
N2 C6 1.357(9) 2_556 ?
N2 C6 1.357(9) . ?
N3 C9 1.150(9) . ?
N4 C10 1.144(10) . ?
N5 C11 1.566(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(12) . ?
C2 C7 1.317(17) . ?
C3 C4 1.444(18) . ?
C4 C5 1.410(11) 2_556 ?
C4 C5 1.410(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(11) . ?
C5 C8 1.362(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(9) . ?
C11 C13 1.342(17) 3_666 ?
C12 H12 0.9500 . ?
C12 C13 1.392(9) . ?
C13 H13 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
C9 Au1 Au2 90.5(2) . 3_656 ?
C9 Au1 Au2 90.5(2) 2_656 3_656 ?
C9 Au1 C9 179.0(5) . 2_656 ?
C10 Au2 Au1 90.9(3) . 3_656 ?
C10 Au2 Au1 90.9(3) 2 3_656 ?
C10 Au2 C10 178.1(5) 2 . ?
N1 Fe1 N2 180.0 . 1_545 ?
N3 Fe1 N1 90.1(2) . . ?
N3 Fe1 N1 90.1(2) 2_556 . ?
N3 Fe1 N2 89.9(2) 2_556 1_545 ?
N3 Fe1 N2 89.9(2) . 1_545 ?
N3 Fe1 N3 179.9(4) 2_556 . ?
N3 Fe1 N4 89.7(3) 2_556 2_556 ?
N3 Fe1 N4 90.3(3) . 2_556 ?
N3 Fe1 N4 90.3(3) 2_556 . ?
N3 Fe1 N4 89.7(3) . . ?
N4 Fe1 N1 89.6(2) 2_556 . ?
N4 Fe1 N1 89.6(2) . . ?
N4 Fe1 N2 90.4(2) . 1_545 ?
N4 Fe1 N2 90.4(2) 2_556 1_545 ?
N4 Fe1 N4 179.3(4) . 2_556 ?
C1 N1 Fe1 121.5(5) 2_556 . ?
C1 N1 Fe1 121.5(5) . . ?
C1 N1 C1 117.1(10) . 2_556 ?
C6 N2 Fe1 121.3(5) . 1_565 ?
C6 N2 Fe1 121.3(5) 2_556 1_565 ?
C6 N2 C6 117.4(10) 2_556 . ?
C9 N3 Fe1 178.1(7) . . ?
C10 N4 Fe1 176.0(7) . . ?
O1 N5 C11 113.4(8) . . ?
O2 N5 O1 131.9(10) . . ?
O2 N5 C11 113.6(8) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(9) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(9) . . ?
C3 C2 H2 120.6 . . ?
C7 C2 C1 127.7(11) . . ?
C7 C2 C3 113.4(11) . . ?
C2 C3 C2 117.2(12) . 2_556 ?
C2 C3 C4 121.4(6) 2_556 . ?
C2 C3 C4 121.4(6) . . ?
C5 C4 C3 121.6(6) 2_556 . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 C5 116.7(11) . 2_556 ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.0 . . ?
C8 C5 C4 111.6(10) . . ?
C8 C5 C6 128.5(10) . . ?
N2 C6 C5 123.0(8) . . ?
N2 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C2 C7 H7 117.2 . . ?
C2 C7 C8 125.7(15) . . ?
C8 C7 H7 117.2 . . ?
C5 C8 H8 117.0 . . ?
C7 C8 C5 126.1(15) . . ?
C7 C8 H8 117.0 . . ?
N3 C9 Au1 178.4(8) . . ?
N4 C10 Au2 178.4(8) . . ?
C12 C11 N5 123.9(11) . . ?
C12 C11 H11 117.0 . . ?
C13 C11 N5 110.0(12) 3_666 . ?
C13 C11 H11 117.0 3_666 . ?
C13 C11 C12 125.9(11) 3_666 . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(12) . . ?
C13 C12 H12 119.7 . . ?
C11 C13 C12 113.5(13) 3_666 . ?
C11 C13 H13 123.3 3_666 . ?
C12 C13 H13 123.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 178.3(6) . . . . ?
Fe1 N2 C6 C5 -179.0(6) 1_565 . . . ?
O1 N5 C11 C12 2(3) . . . . ?
O1 N5 C11 C13 -172.3(19) . . . 3_666 ?
O2 N5 C11 C12 171.9(18) . . . . ?
O2 N5 C11 C13 -3(2) . . . 3_666 ?
N1 C1 C2 C3 3.3(12) . . . . ?
N1 C1 C2 C7 -174.0(11) . . . . ?
N5 C11 C12 C13 -174.3(14) . . . . ?
C1 N1 C1 C2 -1.7(6) 2_556 . . . ?
C1 C2 C3 C2 -1.5(6) . . . 2_556 ?
C1 C2 C3 C4 178.5(6) . . . . ?
C1 C2 C7 C8 177.6(14) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C2 C3 C4 C5 -176.4(5) . . . 2_556 ?
C2 C3 C4 C5 3.6(5) 2_556 . . 2_556 ?
C2 C3 C4 C5 -176.4(5) 2_556 . . . ?
C2 C7 C8 C5 4(3) . . . . ?
C3 C2 C7 C8 0(2) . . . . ?
C3 C4 C5 C6 -179.0(5) . . . . ?
C3 C4 C5 C8 0.5(10) . . . . ?
C4 C5 C6 N2 -2.0(11) . . . . ?
C4 C5 C8 C7 -4(2) . . . . ?
C5 C4 C5 C6 1.0(5) 2_556 . . . ?
C5 C4 C5 C8 -179.5(10) 2_556 . . . ?
C6 N2 C6 C5 1.0(6) 2_556 . . . ?
C6 C5 C8 C7 175.1(13) . . . . ?
C7 C2 C3 C2 176.2(11) . . . 2_556 ?
C7 C2 C3 C4 -3.8(11) . . . . ?
C8 C5 C6 N2 178.5(10) . . . . ?
C11 C12 C13 C11 0(2) . . . 3_666 ?
C13 C11 C12 C13 0(2) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.071
_oxdiff_exptl_absorpt_empirical_full_min 0.944
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeAu250K
_database_code_depnum_ccdc_archive 'CCDC 2010361'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT977_FeAu250K            
;
PROBLEM: Check Negative Difference Density on H11              -0.33 eA-3
RESPONSE: Due to disorder of BzNO2
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H16 Au4 Fe2 N12), C6 H5 N O2'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.3534(3)
_cell_length_b                   11.3911(3)
_cell_length_c                   10.3639(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.954(3)
_cell_angle_gamma                90
_cell_volume                     1219.37(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3757
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      29.1520
_cell_measurement_theta_min      3.9330
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    12.622
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -16 1 0.0089
1 16 -2 0.0224
7 -1 -13 0.0568
6 11 -9 0.0458
0 6 14 0.0404
14 -4 0 0.0567
-14 4 1 0.0333
-1 -5 -14 0.0296
-5 11 10 0.0447

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9996 -15.9853 1.0600 0.6462 0.6838 0.3406
1.0052 15.9794 -2.0608 -0.6879 -0.6777 -0.2864
7.0711 -1.0601 -12.9785 -0.2588 -0.2502 0.9182
6.0448 10.9529 -9.0266 -0.6062 -0.6997 0.3586
-0.0797 6.0782 13.9880 0.3440 -0.3244 -0.9158
13.9988 -3.9659 0.0726 0.6465 -0.5796 0.4819
-14.0044 3.9717 0.9282 -0.6048 0.5735 -0.5361
-0.9205 -5.0811 -13.9960 -0.4188 0.3374 0.8626
-5.0584 11.0400 9.9446 -0.1963 -0.2352 -0.9655

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_temperature      250.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00   2.00   1.00   40.00    --  -30.24 -88.00 167.00   40
  2  ω      4.00 106.00   1.00   40.00    --   32.27  38.00-150.00  102
  3  ω    -35.00  61.00   1.00   40.00    --   32.27 -77.00-120.00   96
  4  ω    -13.00  13.00   1.00   40.00    --   32.27 -99.00  60.00   26
  5  ω     50.00  76.00   1.00   40.00    --   32.27 -99.00  60.00   26
  6  ω     35.00  96.00   1.00   40.00    --   32.27  38.00 -30.00   61
  7  ω     37.00 110.00   1.00   40.00    --   32.27-178.00  90.00   73
  8  ω     20.00 101.00   1.00   40.00    --   32.27  57.00  90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346911000
_diffrn_orient_matrix_UB_12      -0.0398022000
_diffrn_orient_matrix_UB_13      0.0420889000
_diffrn_orient_matrix_UB_21      -0.0526701000
_diffrn_orient_matrix_UB_22      -0.0398916000
_diffrn_orient_matrix_UB_23      -0.0061589000
_diffrn_orient_matrix_UB_31      0.0271779000
_diffrn_orient_matrix_UB_32      -0.0265698000
_diffrn_orient_matrix_UB_33      -0.0537704000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2082
_reflns_number_total             2675
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.6656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C13-C12
 1.4 with sigma of 0.01
 C13-C11_$1
 1.4 with sigma of 0.01
 N5-C11
 1.5 with sigma of 0.005
 C12-C11
 1.4 with sigma of 0.01
 O1-N5 = O2-N5
 1.2 with sigma of 0.01
 C12-C13_$1
 2.4 with sigma of 0.01
 C13-C11
 2.4 with sigma of 0.01
 O2-C11
 2.43 with sigma of 0.01
 N5-C13_$1
 2.4 with sigma of 0.01
 N5-C12
 2.4 with sigma of 0.01
 C11-C12_$1
 2.4 with sigma of 0.01
 O1-O2
 2.1 with sigma of 0.01
 O1-C11
 2.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O1(0.5) O2(0.5) N5(0.5) H2(0.5) H5(0.5) C7(0.5) H7(0.5) C8(0.5)
 H8(0.5) H11(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.750000 -0.13166(3) 0.750000 0.05093(12) Uani 1 2 d S T P . .
Au2 Au 0.250000 -0.13607(3) 0.250000 0.06031(13) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 -0.13841(8) 0.750000 0.0296(2) Uani 1 2 d S T P . .
O1 O 0.1033(18) 0.6037(14) 1.3013(19) 0.171(7) Uani 0.5 1 d D U . A 6
O2 O 0.122(2) 0.4193(14) 1.3071(19) 0.191(8) Uani 0.5 1 d D U . A 6
N1 N 0.250000 0.0509(6) 0.750000 0.0434(15) Uani 1 2 d S T P . .
N2 N 0.250000 0.6720(6) 0.750000 0.0419(15) Uani 1 2 d S T P . .
N3 N 0.4507(5) -0.1373(4) 0.7642(5) 0.0516(12) Uani 1 1 d . . . . .
N4 N 0.2518(5) -0.1387(4) 0.5508(5) 0.0532(12) Uani 1 1 d . . . . .
N5 N 0.107(2) 0.5114(17) 1.2498(17) 0.133(7) Uani 0.5 1 d D U . A 6
C1 C 0.3112(6) 0.1122(5) 0.8465(6) 0.0565(15) Uani 1 1 d . . . . .
H1 H 0.355880 0.070709 0.914149 0.068 Uiso 1 1 calc R . . . .
C2 C 0.3116(6) 0.2342(5) 0.8512(6) 0.0586(16) Uani 1 1 d . . . . .
H2 H 0.353269 0.273372 0.922268 0.070 Uiso 0.5 1 calc R . . B 1
C3 C 0.250000 0.2984(7) 0.750000 0.059(2) Uani 1 2 d S T P D .
C4 C 0.250000 0.4266(7) 0.750000 0.057(2) Uani 1 2 d S T P D .
C5 C 0.3071(6) 0.4891(5) 0.8545(7) 0.0534(15) Uani 1 1 d . . . . .
H5 H 0.346444 0.449809 0.926621 0.064 Uiso 0.5 1 calc R . . C 1
C6 C 0.3045(5) 0.6106(5) 0.8494(6) 0.0457(13) Uani 1 1 d . . . . .
H6 H 0.343344 0.652389 0.920006 0.055 Uiso 1 1 calc R . . . .
C7 C 0.3630(11) 0.3012(10) 0.9443(11) 0.051(3) Uani 0.5 1 d . . . D 2
H7 H 0.405532 0.263560 1.015913 0.061 Uiso 0.5 1 calc R . . D 2
C8 C 0.3598(11) 0.4203(11) 0.9453(10) 0.050(3) Uani 0.5 1 d . . . D 2
H8 H 0.399331 0.457459 1.018771 0.060 Uiso 0.5 1 calc R . . D 2
C9 C 0.5603(6) -0.1356(5) 0.7619(6) 0.0503(14) Uani 1 1 d . . . . .
C10 C 0.2516(7) -0.1380(5) 0.4415(6) 0.0584(16) Uani 1 1 d . . . . .
C11 C 0.0544(9) 0.4986(10) 1.1250(7) 0.113(3) Uani 1 1 d D U . E 5
H11 H 0.091765 0.495033 1.210192 0.136 Uiso 0.5 1 calc R . . E 5
C12 C 0.0312(8) 0.3969(7) 1.0565(10) 0.096(3) Uani 1 1 d D U . E 5
H12 H 0.053568 0.325356 1.097372 0.116 Uiso 1 1 calc R . . E 5
C13 C -0.0234(9) 0.3935(7) 0.9301(10) 0.133(4) Uani 1 1 d D U . E 5
H13 H -0.038318 0.322619 0.885143 0.160 Uiso 1 1 calc R . . E 5


_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 Au2 3.0497(4) 3_656 ?
Au1 C9 1.977(6) . ?
Au1 C9 1.977(6) 2_656 ?
Au2 C10 1.983(7) . ?
Au2 C10 1.983(7) 2 ?
Fe1 N1 2.156(7) . ?
Fe1 N2 2.160(7) 1_545 ?
Fe1 N3 2.073(5) . ?
Fe1 N3 2.073(5) 2_556 ?
Fe1 N4 2.066(5) 2_556 ?
Fe1 N4 2.066(5) . ?
O1 N5 1.181(9) . ?
O2 N5 1.210(9) . ?
N1 C1 1.343(7) . ?
N1 C1 1.343(7) 2_556 ?
N2 C6 1.337(6) 2_556 ?
N2 C6 1.337(6) . ?
N3 C9 1.137(7) . ?
N4 C10 1.133(7) . ?
C1 H1 0.9400 . ?
C1 C2 1.391(8) . ?
C2 H2 0.9400 . ?
C2 C3 1.396(8) . ?
C2 C7 1.313(12) . ?
C3 C4 1.460(12) . ?
C4 C5 1.393(8) 2_556 ?
C4 C5 1.393(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.385(7) . ?
C5 C8 1.315(12) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C7 C8 1.357(16) . ?
C8 H8 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.371(7) . ?
C11 C13 1.383(7) 3_567 ?
C12 H12 0.9400 . ?
C12 C13 1.392(8) . ?
C13 H13 0.9400 . ?

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
C9 Au1 Au2 91.30(15) . 3_656 ?
C9 Au1 Au2 91.30(15) 2_656 3_656 ?
C9 Au1 C9 177.4(3) 2_656 . ?
C10 Au2 Au1 90.65(16) . 3_656 ?
C10 Au2 Au1 90.65(16) 2 3_656 ?
C10 Au2 C10 178.7(3) . 2 ?
N1 Fe1 N2 180.0 . 1_545 ?
N3 Fe1 N1 89.64(13) 2_556 . ?
N3 Fe1 N1 89.64(13) . . ?
N3 Fe1 N2 90.36(13) . 1_545 ?
N3 Fe1 N2 90.36(13) 2_556 1_545 ?
N3 Fe1 N3 179.3(3) . 2_556 ?
N4 Fe1 N1 90.09(13) 2_556 . ?
N4 Fe1 N1 90.09(13) . . ?
N4 Fe1 N2 89.91(13) . 1_545 ?
N4 Fe1 N2 89.91(13) 2_556 1_545 ?
N4 Fe1 N3 90.4(2) . 2_556 ?
N4 Fe1 N3 89.6(2) . . ?
N4 Fe1 N3 90.4(2) 2_556 . ?
N4 Fe1 N3 89.6(2) 2_556 2_556 ?
N4 Fe1 N4 179.8(3) . 2_556 ?
C1 N1 Fe1 121.3(4) . . ?
C1 N1 Fe1 121.3(4) 2_556 . ?
C1 N1 C1 117.3(7) . 2_556 ?
C6 N2 Fe1 121.5(4) . 1_565 ?
C6 N2 Fe1 121.5(4) 2_556 1_565 ?
C6 N2 C6 116.9(7) 2_556 . ?
C9 N3 Fe1 174.7(5) . . ?
C10 N4 Fe1 179.2(6) . . ?
O1 N5 O2 123.9(15) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(6) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C7 C2 C1 127.3(8) . . ?
C7 C2 C3 112.9(7) . . ?
C2 C3 C2 116.8(8) . 2_556 ?
C2 C3 C4 121.6(4) . . ?
C2 C3 C4 121.6(4) 2_556 . ?
C5 C4 C3 120.7(4) 2_556 . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 C5 118.5(8) . 2_556 ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 H5 120.8 . . ?
C8 C5 C4 112.6(7) . . ?
C8 C5 C6 129.0(8) . . ?
N2 C6 C5 123.9(6) . . ?
N2 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C2 C7 H7 117.4 . . ?
C2 C7 C8 125.3(10) . . ?
C8 C7 H7 117.4 . . ?
C5 C8 C7 126.9(10) . . ?
C5 C8 H8 116.6 . . ?
C7 C8 H8 116.6 . . ?
N3 C9 Au1 177.6(6) . . ?
N4 C10 Au2 179.5(7) . . ?
C12 C11 H11 119.7 . . ?
C13 C11 H11 119.7 3_567 . ?
C11 C12 H12 118.1 . . ?
C11 C12 C13 123.8(7) . . ?
C13 C12 H12 118.1 . . ?
C11 C13 C12 115.6(7) 3_567 . ?
C11 C13 H13 122.2 3_567 . ?
C12 C13 H13 122.2 . . ?

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
Fe1 N1 C1 C2 -178.9(4) . . . . ?
Fe1 N2 C6 C5 179.9(4) 1_565 . . . ?
N1 C1 C2 C3 -2.2(9) . . . . ?
N1 C1 C2 C7 176.4(8) . . . . ?
C1 N1 C1 C2 1.1(4) 2_556 . . . ?
C1 C2 C3 C2 1.0(4) . . . 2_556 ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C7 C8 -179.2(9) . . . . ?
C2 C3 C4 C5 177.2(4) . . . 2_556 ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C2 C3 C4 C5 -2.8(4) 2_556 . . 2_556 ?
C2 C3 C4 C5 177.2(4) 2_556 . . . ?
C2 C7 C8 C5 -1.0(19) . . . . ?
C3 C2 C7 C8 -0.5(15) . . . . ?
C3 C4 C5 C6 179.9(4) . . . . ?
C3 C4 C5 C8 1.3(8) . . . . ?
C4 C5 C6 N2 0.2(8) . . . . ?
C4 C5 C8 C7 0.5(15) . . . . ?
C5 C4 C5 C6 -0.1(4) 2_556 . . . ?
C5 C4 C5 C8 -178.7(8) 2_556 . . . ?
C6 N2 C6 C5 -0.1(4) 2_556 . . . ?
C6 C5 C8 C7 -177.9(9) . . . . ?
C7 C2 C3 C2 -177.7(8) . . . 2_556 ?
C7 C2 C3 C4 2.3(8) . . . . ?
C8 C5 C6 N2 178.5(8) . . . . ?
C11 C12 C13 C11 -0.1(17) . . . 3_567 ?
C13 C11 C12 C13 0.1(18) 3_567 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.945
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeAu228K
_database_code_depnum_ccdc_archive 'CCDC 2010362'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT977_FeAu228K            
;
PROBLEM: Check Negative Difference Density on H26              -0.47 eA-3
RESPONSE: Due to disorder of BzNO2
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Au2 Fe N6, 1(C6 H5 N O2)'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.1982(2)
_cell_length_b                   22.6765(3)
_cell_length_c                   14.9567(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0258(13)
_cell_angle_gamma                90
_cell_volume                     4815.54(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    228
_cell_measurement_theta_max      31.8960
_cell_measurement_theta_min      3.2000
_cell_special_details            
; 
Becasue satellite reflections with a Q vector (1/2, 1/2, 1/2) were found, 
a cell doubling was assigned during data processing. This is in comparison 
to a higher symmetry structure at 290K where cell parameters are respectivelly:
a =10.4618(2)A, b=11.5106(3)A, c=10.4670A, beta=95.605(2)Â° 
and no satellite peaks are observed.  
;

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.784
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 14 11 0.0378
-14 1 14 0.0456
-2 33 0 0.0199
2 -33 0 0.0125
7 -3 19 0.0369
-14 -14 -11 0.0378
-8 10 -18 0.0511
14 -2 -15 0.0434

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.0529 14.0070 11.0180 0.3065 -0.4393 -0.8193
-14.0642 1.0321 14.0415 -0.5011 0.7182 -0.4130
-2.1812 32.5221 0.1305 -0.7289 -0.5878 -0.4121
2.1812 -32.5221 -0.1305 0.7289 0.5878 0.4121
6.9915 -3.0230 19.0566 0.4075 0.2976 -0.8329
-14.0529 -14.0070 -11.0180 -0.3065 0.4393 0.8193
-7.9850 10.0435 -18.0596 -0.5809 -0.3866 0.7107
14.0641 -2.0347 -15.0436 0.5168 -0.7213 0.4676

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39378
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      228.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  10.00   1.00   27.00    --   32.27 -57.00-150.00   46
  2  ω    -36.00 104.00   1.00   27.00    --   32.27   0.00 -30.00  140
  3  ω      1.00  50.00   1.00   27.00    --   32.27  38.00 150.00   49
  4  ω     59.00 100.00   1.00   27.00    --   32.27  38.00 150.00   41
  5  ω      9.00 102.00   1.00   27.00    --   32.27  57.00   0.00   93
  6  ω    -24.00  56.00   1.00   27.00    --   32.27 -99.00   0.00   80
  7  ω     -1.00  65.00   1.00   27.00    --   32.27  77.00 -90.00   66
  8  ω      9.00  59.00   1.00   27.00    --   32.27  57.00  90.00   50
  9  ω     78.00 103.00   1.00   27.00    --   32.27  57.00  90.00   25
 10  ω     32.00 114.00   1.00   27.00    --   32.27-178.00   0.00   82
 11  ω    -27.00  59.00   1.00   27.00    --   32.27 -77.00 150.00   86
 12  ω      4.00  75.00   1.00   27.00    --   32.27 -99.00  60.00   71
 13  ω     -1.00  66.00   1.00   27.00    --   32.27  77.00-180.00   67
 14  ω    -28.00   3.00   1.00   27.00    --   32.27 125.00  21.07   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0383349000
_diffrn_orient_matrix_UB_12      -0.0198596000
_diffrn_orient_matrix_UB_13      0.0041699000
_diffrn_orient_matrix_UB_21      -0.0293809000
_diffrn_orient_matrix_UB_22      -0.0201383000
_diffrn_orient_matrix_UB_23      0.0232000000
_diffrn_orient_matrix_UB_31      -0.0127115000
_diffrn_orient_matrix_UB_32      -0.0133602000
_diffrn_orient_matrix_UB_33      -0.0411631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3965
_reflns_number_total             5259
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+17.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          
;
There are two independent Fe atom sites which are equally occupied 
by high and low spin states (50%:50%).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N9-C21
 1.56 with sigma of 0.01
 O2-N9
 1.3 with sigma of 0.01
 N9-O1
 1.3 with sigma of 0.01
 N10-C32 = N10-C28 = N9-C26 = N9-C22
 2.4 with sigma of 0.01
 C21-O2
 2.5 with sigma of 0.01
 O2-O1
 2.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O1) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N10)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O1)=Sof(O2)=Sof(N9)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(N10)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C28)=
 Sof(H28)=Sof(C27)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=FVAR(1)
 Sof(Au1A)=Sof(Au2A)=1-FVAR(2)
 Sof(Au1)=Sof(Au2)=FVAR(2)
 Fixed Sof: H10(0.5) H2(0.5) C16(0.5) H16(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5)
 C15(0.5) H15(0.5) H5(0.5) H13(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
 C29(H29), C28(H28), C32(H32), C31(H31), C10(H10), C2(H2), C16(H16), C8(H8),
 C7(H7), C15(H15), C5(H5), C13(H13), C6(H6), C14(H14)
5.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C30(C29,C28,C27,C32,C31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.50067(13) 0.81601(9) 0.7409(2) 0.0335(3) Uani 0.856(14) 1 d . . . A 18
Au1A Au 0.5066(8) 0.8168(6) 0.7588(12) 0.038(2) Uani 0.144(14) 1 d . . . A 17
Au2 Au 0.5128(2) 0.68195(11) 0.74802(13) 0.0393(3) Uani 0.856(14) 1 d . . . A
18
Au2A Au 0.4892(12) 0.6824(7) 0.7556(8) 0.0437(17) Uani 0.144(14) 1 d . . . A 17
Fe1 Fe 0.250000 0.68083(5) 0.500000 0.0184(2) Uani 1 2 d S T P . .
Fe2 Fe 0.750000 0.68082(5) 1.000000 0.0179(2) Uani 1 2 d S T P . .
O1 O 0.4711(13) 0.4576(7) 0.8410(15) 0.191(9) Uani 0.537(7) 1 d D U . B 5
O2 O 0.4681(12) 0.5618(7) 0.8557(13) 0.192(10) Uani 0.537(7) 1 d D U . B 5
O3 O 0.5324(14) 0.4501(11) 0.6566(14) 0.143(7) Uani 0.463(7) 1 d . U . B 6
O4 O 0.5395(15) 0.5489(10) 0.6492(13) 0.147(8) Uani 0.463(7) 1 d . U . B 6
N1 N 0.250000 0.7789(3) 0.500000 0.0303(15) Uani 1 2 d S T P . .
N2 N 0.250000 0.5832(3) 0.500000 0.0279(14) Uani 1 2 d S T P . .
N3 N 0.1422(3) 0.6817(2) 0.5990(3) 0.0397(12) Uani 1 1 d . . . . .
N4 N 0.3551(3) 0.6804(2) 0.6010(3) 0.0378(11) Uani 1 1 d . . . . .
N7 N 0.8519(3) 0.6814(2) 0.9134(3) 0.0285(10) Uani 1 1 d . . . . .
N8 N 0.6601(3) 0.6815(2) 0.9018(3) 0.0286(10) Uani 1 1 d . . . . .
N9 N 0.4331(9) 0.5110(7) 0.8285(11) 0.116(7) Uani 0.537(7) 1 d D U . B 5
N10 N 0.5712(9) 0.5033(8) 0.6743(12) 0.086(6) Uani 0.463(7) 1 d D U . B 6
C1 C 0.1715(5) 0.8090(3) 0.4813(4) 0.0413(15) Uani 1 1 d . . . . .
H1 H 0.116088 0.787915 0.468860 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3268(4) 0.5524(3) 0.5225(4) 0.0335(13) Uani 1 1 d . . . . .
H9 H 0.381211 0.573375 0.538773 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4117(5) 0.6804(3) 0.6546(4) 0.0440(15) Uani 1 1 d . . . . .
C20 C 0.6074(4) 0.6813(3) 0.8449(4) 0.0386(14) Uani 1 1 d . . . . .
C21 C 0.3409(7) 0.5084(5) 0.7848(10) 0.072(5) Uani 0.537(7) 1 d D U . B 5
C22 C 0.2921(9) 0.5610(4) 0.7743(10) 0.076(5) Uani 0.537(7) 1 d DG U . B 5
H22 H 0.321359 0.597036 0.788421 0.091 Uiso 0.537(7) 1 calc R . . B 5
C23 C 0.2000(9) 0.5605(6) 0.7427(12) 0.086(8) Uani 0.537(7) 1 d G U . B 5
H23 H 0.166967 0.596106 0.735574 0.103 Uiso 0.537(7) 1 calc R . . B 5
C24 C 0.1567(8) 0.5073(7) 0.7218(14) 0.103(10) Uani 0.537(7) 1 d G U . B 5
H24 H 0.094432 0.506891 0.700459 0.124 Uiso 0.537(7) 1 calc R . . B 5
C25 C 0.2056(9) 0.4546(6) 0.7324(13) 0.101(8) Uani 0.537(7) 1 d G U . B 5
H25 H 0.176287 0.418605 0.718191 0.121 Uiso 0.537(7) 1 calc R . . B 5
C26 C 0.2977(8) 0.4552(4) 0.7639(9) 0.043(3) Uani 0.537(7) 1 d DG U . B 5
H26 H 0.330679 0.419533 0.771039 0.051 Uiso 0.537(7) 1 calc R . . B 5
C30 C 0.8424(10) 0.5157(9) 0.7796(15) 0.082(7) Uani 0.463(7) 1 d . U . B 6
H30 H 0.903651 0.518724 0.802929 0.098 Uiso 0.463(7) 1 calc R . . B 6
C29 C 0.8008(10) 0.4607(7) 0.7691(13) 0.120(11) Uani 0.463(7) 1 d G U . B 6
H29 H 0.833963 0.426425 0.785326 0.144 Uiso 0.463(7) 1 calc R . . B 6
C28 C 0.7102(10) 0.4562(5) 0.7345(11) 0.047(4) Uani 0.463(7) 1 d DG U . B 6
H28 H 0.682046 0.418989 0.727435 0.056 Uiso 0.463(7) 1 calc R . . B 6
C27 C 0.6611(9) 0.5069(6) 0.7105(13) 0.066(6) Uani 0.463(7) 1 d G U . B 6
C32 C 0.7027(12) 0.5619(5) 0.7210(15) 0.095(9) Uani 0.463(7) 1 d DG U . B 6
H32 H 0.669504 0.596152 0.704749 0.114 Uiso 0.463(7) 1 calc R . . B 6
C31 C 0.7933(12) 0.5664(7) 0.7555(14) 0.095(9) Uani 0.463(7) 1 d G U . B 6
H31 H 0.821421 0.603589 0.762640 0.114 Uiso 0.463(7) 1 calc R . . B 6
C10 C 0.3308(5) 0.4909(3) 0.5232(4) 0.0407(15) Uani 1 1 d . . . . .
H10 H 0.386804 0.471377 0.538936 0.049 Uiso 0.5 1 calc R . . C 5
C11 C 0.250000 0.4587(4) 0.500000 0.042(2) Uani 1 2 d S T P E .
C3 C 0.250000 0.9024(4) 0.500000 0.044(2) Uani 1 2 d S T P F .
C4 C 0.250000 0.9671(4) 0.500000 0.041(2) Uani 1 2 d S T P F .
C2 C 0.1685(5) 0.8709(3) 0.4793(4) 0.0461(16) Uani 1 1 d . . . . .
H2 H 0.112491 0.890679 0.464337 0.055 Uiso 0.5 1 calc R . . D 7
C16 C 0.4048(7) 0.4566(5) 0.5410(7) 0.033(3) Uani 0.5 1 d . . . E 4
H16 H 0.461152 0.475375 0.557834 0.039 Uiso 0.5 1 calc R . . E 4
C8 C 0.0974(7) 0.9646(5) 0.4556(7) 0.032(3) Uani 0.5 1 d . . . F 6
H8 H 0.041707 0.983276 0.436757 0.038 Uiso 0.5 1 calc R . . F 6
C7 C 0.0957(7) 0.9043(5) 0.4584(8) 0.037(3) Uani 0.5 1 d . . . F 6
H7 H 0.038682 0.885356 0.444347 0.044 Uiso 0.5 1 calc R . . F 6
C15 C 0.4054(7) 0.3959(5) 0.5366(8) 0.034(3) Uani 0.5 1 d . . . E 4
H15 H 0.462742 0.376728 0.548559 0.041 Uiso 0.5 1 calc R . . E 4
C5 C 0.1693(5) 0.9996(3) 0.4767(4) 0.0378(15) Uani 1 1 d . . . . .
H5 H 0.113597 0.980086 0.460008 0.045 Uiso 0.5 1 calc R . . F 7
C13 C 0.3321(5) 0.3625(3) 0.5169(4) 0.0447(16) Uani 1 1 d . . . . .
H13 H 0.388751 0.382296 0.529402 0.054 Uiso 0.5 1 calc R . . E 5
C12 C 0.250000 0.3942(4) 0.500000 0.046(2) Uani 1 2 d S T P E .
N6 N 0.750000 0.5913(3) 1.000000 0.0216(13) Uani 1 2 d S T P . .
N5 N 0.750000 0.7700(3) 1.000000 0.0281(14) Uani 1 2 d S T P . .
C6 C 0.1725(4) 1.0602(2) 0.4785(4) 0.0305(13) Uani 1 1 d . . . . .
H6 H 0.117471 1.081094 0.463859 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3296(4) 0.3012(2) 0.5150(4) 0.0343(14) Uani 1 1 d . . . . .
H14 H 0.385969 0.280422 0.524743 0.041 Uiso 1 1 calc R . . . .
C19 C 0.9072(4) 0.6816(3) 0.8574(4) 0.0342(12) Uani 1 1 d . . . . .
C17 C 0.0887(4) 0.6828(3) 0.6562(4) 0.0391(14) 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
Au1 Au2 3.047(3) . ?
Au1 C19 1.969(6) 7_666 ?
Au1 C17 1.996(6) 7_566 ?
Au1A Au2A 3.06(2) . ?
Au1A C19 2.126(15) 7_666 ?
Au1A C17 1.858(14) 7_566 ?
Au2 C18 2.004(6) . ?
Au2 C20 1.975(6) . ?
Au2A C18 1.869(13) . ?
Au2A C20 2.145(15) . ?
Fe1 N1 2.224(7) . ?
Fe1 N2 2.214(7) . ?
Fe1 N3 2.130(5) 2_556 ?
Fe1 N3 2.130(5) . ?
Fe1 N4 2.122(4) 2_556 ?
Fe1 N4 2.122(4) . ?
Fe2 N7 1.942(4) . ?
Fe2 N7 1.942(4) 2_657 ?
Fe2 N8 1.945(4) 2_657 ?
Fe2 N8 1.945(4) . ?
Fe2 N6 2.031(6) . ?
Fe2 N5 2.021(7) . ?
O1 N9 1.338(9) . ?
O2 N9 1.317(8) . ?
O3 N10 1.35(2) . ?
O4 N10 1.19(2) . ?
N1 C1 1.336(7) 2_556 ?
N1 C1 1.336(7) . ?
N2 C9 1.338(7) . ?
N2 C9 1.338(7) 2_556 ?
N3 C17 1.145(7) . ?
N4 C18 1.135(7) . ?
N7 C19 1.148(7) . ?
N8 C20 1.133(6) . ?
N9 C21 1.464(6) . ?
N10 C27 1.389(8) . ?
C1 H1 0.9400 . ?
C1 C2 1.403(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.395(9) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9400 . ?
C22 C23 1.3900 . ?
C23 H23 0.9400 . ?
C23 C24 1.3900 . ?
C24 H24 0.9400 . ?
C24 C25 1.3900 . ?
C25 H25 0.9400 . ?
C25 C26 1.3900 . ?
C26 H26 0.9400 . ?
C30 H30 0.9400 . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C29 H29 0.9400 . ?
C29 C28 1.3900 . ?
C28 H28 0.9400 . ?
C28 C27 1.3900 . ?
C27 C32 1.3900 . ?
C32 H32 0.9400 . ?
C32 C31 1.3900 . ?
C31 H31 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.404(8) . ?
C10 C16 1.334(12) . ?
C11 C12 1.462(14) . ?
C3 C4 1.466(13) . ?
C3 C2 1.395(8) 2_556 ?
C3 C2 1.395(8) . ?
C4 C5 1.407(8) . ?
C4 C5 1.407(8) 2_556 ?
C2 H2 0.9400 . ?
C2 C7 1.319(12) . ?
C16 H16 0.9400 . ?
C16 C15 1.378(17) . ?
C8 H8 0.9400 . ?
C8 C7 1.367(17) . ?
C8 C5 1.332(12) . ?
C7 H7 0.9400 . ?
C15 H15 0.9400 . ?
C15 C13 1.321(12) . ?
C5 H5 0.9400 . ?
C5 C6 1.375(8) . ?
C13 H13 0.9400 . ?
C13 C12 1.393(8) . ?
C13 C14 1.390(9) . ?
N6 C6 1.345(6) 4_546 ?
N6 C6 1.345(6) 3_545 ?
N5 C14 1.352(7) 3 ?
N5 C14 1.352(7) 4_556 ?
C6 H6 0.9400 . ?
C14 H14 0.9400 . ?

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
C19 Au1 Au2 90.9(2) 7_666 . ?
C19 Au1 C17 176.8(3) 7_666 7_566 ?
C17 Au1 Au2 91.3(2) 7_566 . ?
C19 Au1A Au2A 92.9(5) 7_666 . ?
C17 Au1A Au2A 87.5(5) 7_566 . ?
C17 Au1A C19 168.3(10) 7_566 7_666 ?
C18 Au2 Au1 87.3(2) . . ?
C20 Au2 Au1 94.1(2) . . ?
C20 Au2 C18 176.7(3) . . ?
C18 Au2A Au1A 94.9(7) . . ?
C18 Au2A C20 164.4(10) . . ?
C20 Au2A Au1A 86.5(6) . . ?
N2 Fe1 N1 180.0 . . ?
N3 Fe1 N1 89.49(15) 2_556 . ?
N3 Fe1 N1 89.49(15) . . ?
N3 Fe1 N2 90.51(15) 2_556 . ?
N3 Fe1 N2 90.51(15) . . ?
N3 Fe1 N3 179.0(3) 2_556 . ?
N4 Fe1 N1 90.24(14) . . ?
N4 Fe1 N1 90.24(14) 2_556 . ?
N4 Fe1 N2 89.76(14) 2_556 . ?
N4 Fe1 N2 89.76(14) . . ?
N4 Fe1 N3 89.4(2) 2_556 . ?
N4 Fe1 N3 90.6(2) 2_556 2_556 ?
N4 Fe1 N3 90.6(2) . . ?
N4 Fe1 N3 89.4(2) . 2_556 ?
N4 Fe1 N4 179.5(3) . 2_556 ?
N7 Fe2 N7 179.2(3) . 2_657 ?
N7 Fe2 N8 90.82(18) . 2_657 ?
N7 Fe2 N8 90.82(18) 2_657 . ?
N7 Fe2 N8 89.17(18) 2_657 2_657 ?
N7 Fe2 N8 89.17(18) . . ?
N7 Fe2 N6 90.38(14) 2_657 . ?
N7 Fe2 N6 90.38(14) . . ?
N7 Fe2 N5 89.62(14) . . ?
N7 Fe2 N5 89.62(14) 2_657 . ?
N8 Fe2 N8 179.1(3) 2_657 . ?
N8 Fe2 N6 90.46(14) 2_657 . ?
N8 Fe2 N6 90.46(14) . . ?
N8 Fe2 N5 89.54(14) 2_657 . ?
N8 Fe2 N5 89.54(14) . . ?
N5 Fe2 N6 180.0 . . ?
C1 N1 Fe1 120.7(4) . . ?
C1 N1 Fe1 120.7(4) 2_556 . ?
C1 N1 C1 118.5(8) 2_556 . ?
C9 N2 Fe1 121.5(4) . . ?
C9 N2 Fe1 121.5(4) 2_556 . ?
C9 N2 C9 117.0(8) 2_556 . ?
C17 N3 Fe1 175.6(5) . . ?
C18 N4 Fe1 179.6(6) . . ?
C19 N7 Fe2 175.0(4) . . ?
C20 N8 Fe2 179.3(5) . . ?
O1 N9 C21 112.6(11) . . ?
O2 N9 O1 126.6(10) . . ?
O2 N9 C21 120.7(8) . . ?
O3 N10 C27 120.1(12) . . ?
O4 N10 O3 124.1(19) . . ?
O4 N10 C27 114.9(16) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(7) . . ?
C2 C1 H1 118.6 . . ?
N2 C9 H9 118.1 . . ?
N2 C9 C10 123.9(6) . . ?
C10 C9 H9 118.1 . . ?
N4 C18 Au2 178.7(6) . . ?
N4 C18 Au2A 170.9(8) . . ?
N8 C20 Au2 178.4(6) . . ?
N8 C20 Au2A 169.8(7) . . ?
C22 C21 N9 117.5(5) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N9 122.1(5) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
N10 C27 C28 120.9(6) . . ?
N10 C27 C32 119.1(6) . . ?
C28 C27 C32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C16 C10 C9 128.0(8) . . ?
C16 C10 C11 112.9(8) . . ?
C10 C11 C10 117.2(9) . 2_556 ?
C10 C11 C12 121.4(4) . . ?
C10 C11 C12 121.4(4) 2_556 . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 C4 120.8(4) 2_556 . ?
C2 C3 C2 118.3(8) . 2_556 ?
C5 C4 C3 121.6(4) . . ?
C5 C4 C3 121.6(4) 2_556 . ?
C5 C4 C5 116.7(8) . 2_556 ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C7 C2 C1 127.1(8) . . ?
C7 C2 C3 114.1(8) . . ?
C10 C16 H16 117.4 . . ?
C10 C16 C15 125.3(10) . . ?
C15 C16 H16 117.4 . . ?
C7 C8 H8 116.5 . . ?
C5 C8 H8 116.5 . . ?
C5 C8 C7 127.0(10) . . ?
C2 C7 C8 124.6(9) . . ?
C2 C7 H7 117.7 . . ?
C8 C7 H7 117.7 . . ?
C16 C15 H15 117.3 . . ?
C13 C15 C16 125.4(9) . . ?
C13 C15 H15 117.3 . . ?
C4 C5 H5 120.3 . . ?
C8 C5 C4 111.7(7) . . ?
C8 C5 C6 128.8(8) . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.3 . . ?
C15 C13 C12 113.8(8) . . ?
C15 C13 C14 126.8(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.4(7) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 C11 121.1(4) 2_556 . ?
C13 C12 C13 117.8(9) . 2_556 ?
C6 N6 Fe2 121.6(3) 4_546 . ?
C6 N6 Fe2 121.6(3) 3_545 . ?
C6 N6 C6 116.8(7) 3_545 4_546 ?
C14 N5 Fe2 121.6(4) 3 . ?
C14 N5 Fe2 121.6(4) 4_556 . ?
C14 N5 C14 116.8(7) 3 4_556 ?
C5 C6 H6 118.1 . . ?
N6 C6 C5 123.7(6) 3_454 . ?
N6 C6 H6 118.1 3_454 . ?
C13 C14 H14 118.4 . . ?
N5 C14 C13 123.3(6) 3_444 . ?
N5 C14 H14 118.4 3_444 . ?
N7 C19 Au1 178.0(6) . 7_666 ?
N7 C19 Au1A 172.0(7) . 7_666 ?
N3 C17 Au1 177.9(6) . 7_566 ?
N3 C17 Au1A 174.7(8) . 7_566 ?

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
Fe1 N1 C1 C2 -179.1(4) . . . . ?
Fe1 N2 C9 C10 -179.7(4) . . . . ?
O1 N9 C21 C22 175.6(15) . . . . ?
O1 N9 C21 C26 3(2) . . . . ?
O2 N9 C21 C22 -1(2) . . . . ?
O2 N9 C21 C26 -173.1(16) . . . . ?
O3 N10 C27 C28 -4(3) . . . . ?
O3 N10 C27 C32 174.6(16) . . . . ?
O4 N10 C27 C28 -173.8(17) . . . . ?
O4 N10 C27 C32 5(2) . . . . ?
N1 C1 C2 C3 -1.7(9) . . . . ?
N1 C1 C2 C7 177.3(8) . . . . ?
N2 C9 C10 C11 -0.7(8) . . . . ?
N2 C9 C10 C16 177.0(7) . . . . ?
N9 C21 C22 C23 -172.6(16) . . . . ?
N9 C21 C26 C25 172.3(16) . . . . ?
N10 C27 C32 C31 -178.8(19) . . . . ?
C1 N1 C1 C2 0.9(4) 2_556 . . . ?
C1 C2 C7 C8 -178.4(9) . . . . ?
C9 N2 C9 C10 0.3(4) 2_556 . . . ?
C9 C10 C11 C10 0.3(4) . . . 2_556 ?
C9 C10 C11 C12 -179.7(4) . . . . ?
C9 C10 C16 C15 -176.9(9) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C28 C27 N10 178.7(19) . . . . ?
C29 C28 C27 C32 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C10 C11 C12 C13 -4.6(4) . . . . ?
C10 C11 C12 C13 -4.6(4) 2_556 . . 2_556 ?
C10 C11 C12 C13 175.4(4) . . . 2_556 ?
C10 C11 C12 C13 175.4(4) 2_556 . . . ?
C10 C16 C15 C13 -2.3(18) . . . . ?
C11 C10 C16 C15 0.9(14) . . . . ?
C3 C4 C5 C8 -0.2(7) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C3 C2 C7 C8 0.6(15) . . . . ?
C4 C3 C2 C1 -179.2(4) . . . . ?
C4 C3 C2 C7 1.7(8) . . . . ?
C4 C5 C6 N6 1.3(8) . . . 3_454 ?
C2 C3 C4 C5 178.0(4) . . . 2_556 ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C2 C3 C4 C5 178.0(4) 2_556 . . . ?
C2 C3 C4 C5 -2.0(4) 2_556 . . 2_556 ?
C2 C3 C2 C1 0.8(4) 2_556 . . . ?
C2 C3 C2 C7 -178.3(8) 2_556 . . . ?
C16 C10 C11 C10 -177.7(8) . . . 2_556 ?
C16 C10 C11 C12 2.3(8) . . . . ?
C16 C15 C13 C12 0.0(14) . . . . ?
C16 C15 C13 C14 -177.5(9) . . . . ?
C8 C5 C6 N6 -179.2(7) . . . 3_454 ?
C7 C8 C5 C4 2.7(14) . . . . ?
C7 C8 C5 C6 -176.9(9) . . . . ?
C15 C13 C12 C11 3.2(8) . . . . ?
C15 C13 C12 C13 -176.8(8) . . . 2_556 ?
C15 C13 C14 N5 175.4(8) . . . 3_444 ?
C5 C4 C5 C8 179.8(7) 2_556 . . . ?
C5 C4 C5 C6 -0.6(4) 2_556 . . . ?
C5 C8 C7 C2 -3.1(19) . . . . ?
C12 C13 C14 N5 -1.9(8) . . . 3_444 ?
C14 C13 C12 C11 -179.1(4) . . . . ?
C14 C13 C12 C13 0.9(4) . . . 2_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.874
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeAu140K
_database_code_depnum_ccdc_archive 'CCDC 2010364'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_FeAu140K            
;
PROBLEM: Check Calcd Resid. Dens.  1.22A   From C13             1.96 eA-3
RESPONSE: Due to disorder of BzNO2
;
_vrf_PLAT976_FeAu140K            
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From O1             -0.43 eA-3
RESPONSE: Due to disorder of BzNO2
;
_vrf_PLAT977_FeAu140K            
;
PROBLEM: Check Negative Difference Density on H11              -0.49 eA-3
RESPONSE: Due to disorder of BzNO2
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H16 Au4 Fe2 N12), C6 H5 N O2'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.1150(2)
_cell_length_b                   11.1318(2)
_cell_length_c                   10.1239(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.852(2)
_cell_angle_gamma                90
_cell_volume                     1139.34(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5081
_cell_measurement_temperature    140
_cell_measurement_theta_max      32.6390
_cell_measurement_theta_min      3.4240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.508
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -7 -1 0.0378
12 7 1 0.0378
0 1 -14 0.0434
13 -5 -5 0.0511
0 -1 14 0.0456
-13 1 6 0.0369
-1 16 -1 0.0125
1 -16 1 0.0199

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.3756 -6.8001 -1.4907 0.3065 -0.4393 -0.8193
12.3756 6.8001 1.4907 -0.3065 0.4393 0.8193
0.1462 1.1255 -14.2797 0.5168 -0.7213 0.4676
12.6656 -4.9401 -5.0234 -0.5809 -0.3866 0.7107
0.3362 -0.6316 13.7896 -0.5011 0.7182 -0.4130
-12.6547 1.4878 5.9773 0.4075 0.2976 -0.8329
-0.9857 15.9667 -1.0242 0.7290 0.5878 0.4121
0.9857 -15.9667 1.0242 -0.7290 -0.5878 -0.4121

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      140.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -70.00   1.00   30.00    --  -30.39 178.00 -30.00   39
  2  ω   -110.00 -43.00   1.00   30.00    --  -30.39 178.00-180.00   67
  3  ω     -6.00  39.00   1.00   30.00    --  -30.39  57.00 -30.00   45
  4  ω   -101.00 -19.00   1.00   30.00    --  -30.39 -57.00-180.00   82
  5  ω      9.00  77.00   1.00   30.00    --   32.27 -99.00-180.00   68
  6  ω     60.00 114.00   1.00   30.00    --   32.27-178.00  90.00   54
  7  ω    -35.00  99.00   1.00   30.00    --   32.27 -19.00   0.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0431839000
_diffrn_orient_matrix_UB_12      0.0408449000
_diffrn_orient_matrix_UB_13      -0.0334152000
_diffrn_orient_matrix_UB_21      0.0066710000
_diffrn_orient_matrix_UB_22      0.0406776000
_diffrn_orient_matrix_UB_23      0.0537832000
_diffrn_orient_matrix_UB_31      0.0548364000
_diffrn_orient_matrix_UB_32      0.0272712000
_diffrn_orient_matrix_UB_33      -0.0300383000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2096
_reflns_number_total             2494
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+6.0506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          
;
High maximas are shown due to unresolved disorder of BzNO2 position 
linked with its quenched modulation after thermal transition. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C13
 1.4 with sigma of 0.01
 O1-N5 = O2-N5
 1.2 with sigma of 0.01
 C11-C12
 1.4 with sigma of 0.01
 N5-C11
 1.5 with sigma of 0.01
 O1-O2
 2.1 with sigma of 0.01
 C11-C13
 2.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(O1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O1(0.5) O2(0.5) N5(0.5) H2(0.5) H5(0.5) C7(0.5) H7(0.5) C8(0.5)
 H8(0.5) H11(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.750000 -0.13572(3) 0.750000 0.02895(10) Uani 1 2 d S T P . .
Au2 Au 0.250000 -0.13343(3) 0.250000 0.02284(10) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 -0.13867(8) 0.750000 0.00917(19) Uani 1 2 d S T P . .
O1 O 0.815(2) 0.4117(14) 0.631(2) 0.136(7) Uani 0.5 1 d D U . A 6
O2 O 0.8088(19) 0.6010(14) 0.6093(18) 0.117(6) Uani 0.5 1 d D U . A 6
N1 N 0.250000 0.0417(6) 0.750000 0.0155(12) Uani 1 2 d S T P . .
N2 N 0.250000 0.6795(5) 0.750000 0.0145(12) Uani 1 2 d S T P . .
N3 N 0.4408(4) -0.1378(4) 0.7452(4) 0.0178(9) Uani 1 1 d . . . . .
N4 N 0.2407(4) -0.1377(4) 0.5591(4) 0.0163(9) Uani 1 1 d . . . . .
N5 N 0.7604(12) 0.5054(15) 0.6088(17) 0.074(5) Uani 0.5 1 d D U . A 6
C1 C 0.3452(6) 0.1049(5) 0.8157(5) 0.0229(12) Uani 1 1 d . . . . .
H1 H 0.412235 0.062225 0.863882 0.027 Uiso 1 1 calc R . . . .
C2 C 0.3493(6) 0.2303(5) 0.8159(6) 0.0305(14) Uani 1 1 d . . . . .
H2 H 0.419898 0.271051 0.861055 0.037 Uiso 0.5 1 calc R . . B 1
C3 C 0.250000 0.2957(7) 0.750000 0.032(2) Uani 1 2 d S T P D .
C4 C 0.250000 0.4268(7) 0.750000 0.031(2) Uani 1 2 d S T P D .
C5 C 0.3546(6) 0.4920(5) 0.8094(6) 0.0273(13) Uani 1 1 d . . . . .
H5 H 0.427676 0.451377 0.850183 0.033 Uiso 0.5 1 calc R . . C 1
C6 C 0.3500(5) 0.6169(5) 0.8079(5) 0.0192(11) Uani 1 1 d . . . . .
H6 H 0.420717 0.660063 0.849642 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4443(10) 0.2983(10) 0.8701(11) 0.021(2) Uani 0.5 1 d . . . D 2
H7 H 0.514709 0.259236 0.917280 0.026 Uiso 0.5 1 calc R . . D 2
C8 C 0.4474(10) 0.4220(9) 0.8624(10) 0.018(2) Uani 0.5 1 d . . . D 2
H8 H 0.523978 0.460699 0.898806 0.021 Uiso 0.5 1 calc R . . D 2
C9 C 0.5531(6) -0.1379(5) 0.7450(6) 0.0251(12) Uani 1 1 d . . . . .
C10 C 0.2418(6) -0.1364(5) 0.4465(5) 0.0217(11) Uani 1 1 d . . . . .
C11 C 0.6221(9) 0.5041(11) 0.5554(10) 0.093(4) Uani 1 1 d D U . . .
H11 H 0.708855 0.502129 0.594146 0.111 Uiso 0.5 1 calc R . . A 7
C12 C 0.5552(9) 0.3970(8) 0.5352(8) 0.059(2) Uani 1 1 d D U . . .
H12 H 0.597551 0.324589 0.562653 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4305(10) 0.3901(12) 0.4775(10) 0.090(3) Uani 1 1 d D U . . .
H13 H 0.385784 0.316136 0.462337 0.108 Uiso 1 1 calc R . . . .


_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 Au2 2.9962(4) 3_656 ?
Au1 C9 1.991(6) . ?
Au1 C9 1.991(6) 2_656 ?
Au2 C10 1.994(5) 2 ?
Au2 C10 1.994(5) . ?
Fe1 N1 2.007(6) . ?
Fe1 N2 2.025(6) 1_545 ?
Fe1 N3 1.932(4) 2_556 ?
Fe1 N3 1.932(4) . ?
Fe1 N4 1.932(4) . ?
Fe1 N4 1.932(4) 2_556 ?
O1 N5 1.197(9) . ?
O2 N5 1.172(9) . ?
N1 C1 1.350(6) . ?
N1 C1 1.350(6) 2_556 ?
N2 C6 1.346(6) 2_556 ?
N2 C6 1.346(6) . ?
N3 C9 1.136(7) . ?
N4 C10 1.141(6) . ?
N5 C11 1.483(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.397(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(8) . ?
C2 C7 1.327(12) . ?
C3 C4 1.460(11) . ?
C4 C5 1.402(8) 2_556 ?
C4 C5 1.402(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C5 C8 1.321(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.380(15) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C11 C13 1.329(15) 3_666 ?
C12 H12 0.9500 . ?
C12 C13 1.375(8) . ?
C13 H13 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
C9 Au1 Au2 90.70(16) . 3_656 ?
C9 Au1 Au2 90.70(16) 2_656 3_656 ?
C9 Au1 C9 178.6(3) 2_656 . ?
C10 Au2 Au1 90.96(16) 2 3_656 ?
C10 Au2 Au1 90.96(16) . 3_656 ?
C10 Au2 C10 178.1(3) . 2 ?
N1 Fe1 N2 180.0 . 1_545 ?
N3 Fe1 N1 89.72(13) 2_556 . ?
N3 Fe1 N1 89.72(13) . . ?
N3 Fe1 N2 90.28(13) . 1_545 ?
N3 Fe1 N2 90.28(13) 2_556 1_545 ?
N3 Fe1 N3 179.4(3) 2_556 . ?
N4 Fe1 N1 89.68(13) . . ?
N4 Fe1 N1 89.68(13) 2_556 . ?
N4 Fe1 N2 90.32(13) 2_556 1_545 ?
N4 Fe1 N2 90.32(13) . 1_545 ?
N4 Fe1 N3 90.50(19) 2_556 . ?
N4 Fe1 N3 89.50(19) . . ?
N4 Fe1 N3 90.50(19) . 2_556 ?
N4 Fe1 N3 89.50(19) 2_556 2_556 ?
N4 Fe1 N4 179.4(3) . 2_556 ?
C1 N1 Fe1 121.4(3) 2_556 . ?
C1 N1 Fe1 121.4(3) . . ?
C1 N1 C1 117.2(7) 2_556 . ?
C6 N2 Fe1 121.2(3) . 1_565 ?
C6 N2 Fe1 121.2(3) 2_556 1_565 ?
C6 N2 C6 117.7(6) 2_556 . ?
C9 N3 Fe1 178.6(5) . . ?
C10 N4 Fe1 176.6(5) . . ?
O1 N5 C11 118.9(15) . . ?
O2 N5 O1 127.0(13) . . ?
O2 N5 C11 113.5(15) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(6) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C7 C2 C1 126.3(8) . . ?
C7 C2 C3 113.7(7) . . ?
C2 C3 C2 117.1(7) . 2_556 ?
C2 C3 C4 121.5(4) 2_556 . ?
C2 C3 C4 121.5(4) . . ?
C5 C4 C3 121.2(4) 2_556 . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 C5 117.7(7) . 2_556 ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C8 C5 C4 112.7(7) . . ?
C8 C5 C6 128.1(7) . . ?
N2 C6 C5 123.1(6) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C2 C7 H7 117.9 . . ?
C2 C7 C8 124.3(9) . . ?
C8 C7 H7 117.9 . . ?
C5 C8 C7 126.5(9) . . ?
C5 C8 H8 116.8 . . ?
C7 C8 H8 116.8 . . ?
N3 C9 Au1 178.3(6) . . ?
N4 C10 Au2 178.1(5) . . ?
C12 C11 N5 120.8(12) . . ?
C12 C11 H11 118.8 . . ?
C13 C11 N5 116.6(13) 3_666 . ?
C13 C11 H11 118.8 3_666 . ?
C13 C11 C12 122.5(10) 3_666 . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.2(8) . . ?
C13 C12 H12 118.4 . . ?
C11 C13 C12 114.3(10) 3_666 . ?
C11 C13 H13 122.9 3_666 . ?
C12 C13 H13 122.9 . . ?

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
Fe1 N1 C1 C2 178.9(4) . . . . ?
Fe1 N2 C6 C5 -179.5(4) 1_565 . . . ?
O1 N5 C11 C12 2(2) . . . . ?
O1 N5 C11 C13 -174.9(18) . . . 3_666 ?
O2 N5 C11 C12 173.3(15) . . . . ?
O2 N5 C11 C13 -4(2) . . . 3_666 ?
N1 C1 C2 C3 2.2(8) . . . . ?
N1 C1 C2 C7 -174.9(7) . . . . ?
N5 C11 C12 C13 -175.3(11) . . . . ?
C1 N1 C1 C2 -1.1(4) 2_556 . . . ?
C1 C2 C3 C2 -1.0(4) . . . 2_556 ?
C1 C2 C3 C4 179.0(4) . . . . ?
C1 C2 C7 C8 176.7(8) . . . . ?
C2 C3 C4 C5 4.1(4) 2_556 . . 2_556 ?
C2 C3 C4 C5 -175.9(4) 2_556 . . . ?
C2 C3 C4 C5 -175.9(4) . . . 2_556 ?
C2 C3 C4 C5 4.1(4) . . . . ?
C2 C7 C8 C5 5.0(18) . . . . ?
C3 C2 C7 C8 -0.5(13) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
C3 C4 C5 C8 -0.1(7) . . . . ?
C4 C5 C6 N2 -1.0(7) . . . . ?
C4 C5 C8 C7 -4.3(13) . . . . ?
C5 C4 C5 C6 0.5(3) 2_556 . . . ?
C5 C4 C5 C8 179.9(7) 2_556 . . . ?
C6 N2 C6 C5 0.5(4) 2_556 . . . ?
C6 C5 C8 C7 175.1(9) . . . . ?
C7 C2 C3 C2 176.4(7) . . . 2_556 ?
C7 C2 C3 C4 -3.6(7) . . . . ?
C8 C5 C6 N2 179.7(7) . . . . ?
C11 C12 C13 C11 -1.3(16) . . . 3_666 ?
C13 C11 C12 C13 1.4(17) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.857
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeAu15K532nm
_database_code_depnum_ccdc_archive 'CCDC 2010366'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CELLK01_FeAu15K532nm        
;
PROBLEM: Check that the cell measurement temperature is in Kelvin.
RESPONSE: yes
;
_vrf_PLAT976_FeAu15K532nm        
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From O2             -0.67 eA-3
RESPONSE: Due to disorder of BzNO2
;
_vrf_PLAT977_FeAu15K532nm        
;
PROBLEM: Check Negative Difference Density on H12              -0.36 eA-3
RESPONSE: Due to disorder of BzNO2
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H16 Au4 Fe2 N12), C6 H5 N O2'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C22 H10 Au2 Fe N7 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.4523(5)
_cell_length_b                   11.4885(4)
_cell_length_c                   10.5004(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.379(4)
_cell_angle_gamma                90
_cell_volume                     1258.71(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    15
_cell_measurement_theta_max      32.7280
_cell_measurement_theta_min      3.8790
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    12.227
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -16 -1 0.0100
0 16 1 0.0316
-2 1 -14 0.0635
-14 0 0 0.0403
14 0 0 0.0100
2 -2 14 0.0842

_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2231 -16.4651 -0.7645 0.9777 -0.2275 -0.1701
-0.2231 16.4651 0.7645 -0.9777 0.2275 0.1701
-1.8447 0.7510 -14.4707 0.1590 -0.0515 0.9823
-14.4595 -0.1866 0.1931 0.2488 0.9324 0.1796
14.4595 0.1866 -0.1931 -0.2488 -0.9324 -0.1796
1.8586 -1.7800 14.4229 -0.0979 0.0373 -0.9929

_exptl_special_details           
;
Crystal was exposed to 532nm light at 5mW for ~2h.
;

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8184
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_temperature      15.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 106.00   1.00    3.00    --   35.69  57.00  60.00   52
  2  ω     82.00 109.00   1.00    3.00    --   35.69 178.00  30.00   27
  3  ω     38.00 102.00   1.00    3.00    --   35.69 178.00 -30.00   64
  4  ω    -71.00 -45.00   1.00    3.00    --    1.02 -38.00  90.00   26
  5  ω   -104.00 -27.00   1.00    3.00    --  -33.66 -57.00 150.00   77
  6  ω   -116.00 -53.00   1.00    3.00    --  -33.66 178.00 -90.00   63
  7  ω     54.00 106.00   1.00    3.00    --   35.69  57.00  60.00   52
  8  ω     82.00 109.00   1.00    3.00    --   35.69 178.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166040000
_diffrn_orient_matrix_UB_12      -0.0590522000
_diffrn_orient_matrix_UB_13      -0.0119381000
_diffrn_orient_matrix_UB_21      -0.0644741000
_diffrn_orient_matrix_UB_22      0.0123637000
_diffrn_orient_matrix_UB_23      0.0124195000
_diffrn_orient_matrix_UB_31      -0.0134640000
_diffrn_orient_matrix_UB_32      0.0131919000
_diffrn_orient_matrix_UB_33      -0.0654797000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2043
_reflns_number_total             2758
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.4443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          
;
High maximas are shown due to unresolved disorder of BzNO2 solvent position. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C13
 1.4 with sigma of 0.01
 C12-C11 = C13-C12
 1.4 with sigma of 0.01
 N5-C11
 1.57 with sigma of 0.01
 N5-O1
 1.3 with sigma of 0.01
 N5-C12
 2.5 with sigma of 0.01
 C11-C13
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C13 \\sim C12: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C11) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H2(0.5) H5(0.5) H11(0.5) O1(0.5) N5(0.5) O2(0.5) C8(0.5) H8(0.5)
 C7(0.5) H7(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C12(H12), C13(H13), C11(H11), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.750000 -0.13026(4) 0.750000 0.01965(12) Uani 1 2 d S T P . .
Au2 Au 0.250000 -0.13634(4) 0.250000 0.02142(13) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 -0.13877(11) 0.750000 0.0100(3) Uani 1 2 d S T P . .
N1 N 0.250000 0.0537(8) 0.750000 0.021(2) Uani 1 2 d S T P . .
N2 N 0.250000 0.6701(7) 0.750000 0.0132(17) Uani 1 2 d S T P . .
N3 N 0.4524(5) -0.1373(5) 0.7722(6) 0.0226(14) Uani 1 1 d . . . . .
N4 N 0.2585(6) -0.1395(5) 0.5484(5) 0.0230(14) Uani 1 1 d . . . . .
C1 C 0.3089(7) 0.1126(6) 0.8466(7) 0.0235(17) Uani 1 1 d . . . . .
H1 H 0.351850 0.070392 0.914073 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3092(7) 0.2353(7) 0.8515(8) 0.0277(19) Uani 1 1 d . U . . .
H2 H 0.349166 0.274638 0.922811 0.033 Uiso 0.5 1 calc R . . A 1
C3 C 0.250000 0.2990(10) 0.750000 0.031(3) Uani 1 2 d S TU P E .
C4 C 0.250000 0.4266(10) 0.750000 0.026(3) Uani 1 2 d S TU P E .
C5 C 0.3042(7) 0.4869(7) 0.8525(8) 0.0252(18) Uani 1 1 d . U . . .
H5 H 0.341555 0.446684 0.924473 0.030 Uiso 0.5 1 calc R . . B 1
C6 C 0.3032(6) 0.6074(6) 0.8491(7) 0.0192(16) Uani 1 1 d . . . . .
H6 H 0.341924 0.648368 0.919887 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5624(7) -0.1338(6) 0.7661(7) 0.0238(17) Uani 1 1 d . . . . .
C10 C 0.2561(7) -0.1383(6) 0.4391(7) 0.0218(16) Uani 1 1 d . U . . .
C12 C 0.5301(9) 0.4008(9) 0.5672(8) 0.059(3) Uani 1 1 d D U . . .
H12 H 0.551832 0.331332 0.612617 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4765(8) 0.3939(9) 0.4417(8) 0.045(2) Uani 1 1 d D U . . .
H13 H 0.460182 0.319637 0.404298 0.055 Uiso 1 1 calc R . . . .
C11 C 0.5522(8) 0.5097(9) 0.6267(8) 0.060(3) Uani 1 1 d D U . . .
H11 H 0.586341 0.514672 0.712370 0.072 Uiso 0.5 1 calc R . . C 4
O1 O 0.6215(14) 0.5999(12) 0.8192(13) 0.066(4) Uani 0.5 1 d D . . D 3
N5 N 0.6032(13) 0.4975(13) 0.7698(9) 0.046(4) Uani 0.5 1 d D . . D 3
O2 O 0.6161(16) 0.4085(14) 0.8265(15) 0.081(5) Uani 0.5 1 d . U . D 3
C8 C 0.3594(12) 0.4199(12) 0.9463(12) 0.013(3) Uani 0.5 1 d . U . E 2
H8 H 0.398856 0.457702 1.018922 0.015 Uiso 0.5 1 calc R . . E 2
C7 C 0.3619(12) 0.2990(12) 0.9425(12) 0.014(3) Uani 0.5 1 d . U . E 2
H7 H 0.405578 0.259841 1.011920 0.017 Uiso 0.5 1 calc R . . E 2


_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 Au2 3.0628(5) 3_656 ?
Au1 C9 1.979(7) 2_656 ?
Au1 C9 1.979(7) . ?
Au2 C10 1.983(7) 2 ?
Au2 C10 1.983(7) . ?
Fe1 N1 2.211(9) . ?
Fe1 N2 2.195(8) 1_545 ?
Fe1 N3 2.114(6) . ?
Fe1 N3 2.114(6) 2_556 ?
Fe1 N4 2.125(6) . ?
Fe1 N4 2.125(6) 2_556 ?
N1 C1 1.338(8) 2_556 ?
N1 C1 1.338(8) . ?
N2 C6 1.358(8) 2_556 ?
N2 C6 1.358(8) . ?
N3 C9 1.156(8) . ?
N4 C10 1.146(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.411(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(10) . ?
C2 C7 1.300(14) . ?
C3 C4 1.466(16) . ?
C4 C5 1.374(9) 2_556 ?
C4 C5 1.374(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(10) . ?
C5 C8 1.352(14) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.404(6) . ?
C12 C11 1.411(8) . ?
C13 H13 0.9500 . ?
C13 C11 1.345(12) 3_666 ?
C11 H11 0.9500 . ?
C11 N5 1.571(9) . ?
O1 N5 1.295(9) . ?
N5 O2 1.187(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(19) . ?
C7 H7 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
C9 Au1 Au2 91.2(2) . 3_656 ?
C9 Au1 Au2 91.2(2) 2_656 3_656 ?
C9 Au1 C9 177.6(4) . 2_656 ?
C10 Au2 Au1 90.6(2) 2 3_656 ?
C10 Au2 Au1 90.6(2) . 3_656 ?
C10 Au2 C10 178.7(4) . 2 ?
N2 Fe1 N1 180.0 1_545 . ?
N3 Fe1 N1 89.55(16) . . ?
N3 Fe1 N1 89.55(16) 2_556 . ?
N3 Fe1 N2 90.45(16) . 1_545 ?
N3 Fe1 N2 90.45(16) 2_556 1_545 ?
N3 Fe1 N3 179.1(3) 2_556 . ?
N3 Fe1 N4 90.5(2) 2_556 2_556 ?
N3 Fe1 N4 89.5(2) . 2_556 ?
N3 Fe1 N4 89.5(2) 2_556 . ?
N3 Fe1 N4 90.5(2) . . ?
N4 Fe1 N1 90.23(17) . . ?
N4 Fe1 N1 90.23(17) 2_556 . ?
N4 Fe1 N2 89.77(17) . 1_545 ?
N4 Fe1 N2 89.77(17) 2_556 1_545 ?
N4 Fe1 N4 179.5(3) . 2_556 ?
C1 N1 Fe1 120.4(5) 2_556 . ?
C1 N1 Fe1 120.4(5) . . ?
C1 N1 C1 119.2(9) . 2_556 ?
C6 N2 Fe1 122.1(4) 2_556 1_565 ?
C6 N2 Fe1 122.1(4) . 1_565 ?
C6 N2 C6 115.9(8) . 2_556 ?
C9 N3 Fe1 170.3(6) . . ?
C10 N4 Fe1 176.2(6) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(7) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.3 . . ?
C7 C2 C1 126.1(10) . . ?
C7 C2 C3 114.4(9) . . ?
C2 C3 C2 117.3(10) . 2_556 ?
C2 C3 C4 121.4(5) 2_556 . ?
C2 C3 C4 121.4(5) . . ?
C5 C4 C3 120.3(5) 2_556 . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 C5 119.4(10) . 2_556 ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C8 C5 C4 115.0(9) . . ?
C8 C5 C6 126.1(9) . . ?
N2 C6 C5 123.5(7) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
N3 C9 Au1 178.1(7) . . ?
N4 C10 Au2 179.4(7) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
C12 C13 H13 119.4 . . ?
C11 C13 C12 121.3(8) 3_666 . ?
C11 C13 H13 119.4 3_666 . ?
C12 C11 H11 121.0 . . ?
C12 C11 N5 112.5(8) . . ?
C13 C11 C12 118.0(8) 3_666 . ?
C13 C11 H11 121.0 3_666 . ?
C13 C11 N5 129.5(9) 3_666 . ?
O1 N5 C11 109.6(11) . . ?
O2 N5 C11 125.4(12) . . ?
O2 N5 O1 124.9(13) . . ?
C5 C8 H8 118.1 . . ?
C5 C8 C7 123.8(12) . . ?
C7 C8 H8 118.1 . . ?
C2 C7 C8 125.1(12) . . ?
C2 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?

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
Fe1 N1 C1 C2 -178.8(5) . . . . ?
Fe1 N2 C6 C5 179.6(5) 1_565 . . . ?
N1 C1 C2 C3 -2.3(10) . . . . ?
N1 C1 C2 C7 178.7(8) . . . . ?
C1 N1 C1 C2 1.2(5) 2_556 . . . ?
C1 C2 C3 C2 1.1(5) . . . 2_556 ?
C1 C2 C3 C4 -178.9(5) . . . . ?
C1 C2 C7 C8 -179.0(10) . . . . ?
C2 C3 C4 C5 -2.5(5) 2_556 . . 2_556 ?
C2 C3 C4 C5 177.5(5) 2_556 . . . ?
C2 C3 C4 C5 177.5(5) . . . 2_556 ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C2 C7 C8 2.0(16) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C3 C4 C5 C8 2.6(9) . . . . ?
C4 C5 C6 N2 0.8(9) . . . . ?
C4 C5 C8 C7 -0.5(15) . . . . ?
C5 C4 C5 C6 -0.4(4) 2_556 . . . ?
C5 C4 C5 C8 -177.4(9) 2_556 . . . ?
C5 C8 C7 C2 -2(2) . . . . ?
C6 N2 C6 C5 -0.4(5) 2_556 . . . ?
C6 C5 C8 C7 -177.3(10) . . . . ?
C12 C11 N5 O1 -179.9(11) . . . . ?
C12 C11 N5 O2 -4(2) . . . . ?
C13 C12 C11 C13 -1.7(15) . . . 3_666 ?
C13 C12 C11 N5 175.8(9) . . . . ?
C13 C11 N5 O1 -2.7(18) 3_666 . . . ?
C13 C11 N5 O2 173.2(15) 3_666 . . . ?
C11 C12 C13 C11 1.8(16) . . . 3_666 ?
C8 C5 C6 N2 177.5(8) . . . . ?
C7 C2 C3 C2 -179.8(9) . . . 2_556 ?
C7 C2 C3 C4 0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.062
_oxdiff_exptl_absorpt_empirical_full_min 0.958

#===END
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
