# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mm442_280k_2
_database_code_depnum_ccdc_archive 'CCDC 1965270'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL MURGUI'
;University of Valencia
Spain
;
_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_mm442_280k_2        
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        295 Ang**3
RESPONSE: Even though solvent accessible voids are present, not solvent was found within the cavities. In fact, this void is probably filled by agitation/rotation of the axial bpan ligands.
;
_vrf_PLAT910_mm442_280k_2        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used. Therefore several reflections were probably stopped by the beam stop. Nevertheless, this has not represented a problem to obtain good quality structural data.  
;
# Added during the CSD deposition process: Tuesday 12 November 2019 03:07 PM
# end Validation Reply Form

_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H32 Au4 Fe2 N12'
_chemical_formula_sum            'C56 H32 Au4 Fe2 N12'
_chemical_formula_weight         1772.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeAu2C10N4
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'

_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/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.6053(5)
_cell_length_b                   15.8026(5)
_cell_length_c                   16.9870(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.113(3)
_cell_angle_gamma                90
_cell_volume                     3115.31(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2195
_cell_measurement_temperature    279.9(3)
_cell_measurement_theta_max      22.7970
_cell_measurement_theta_min      3.8580
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    9.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.237
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  49.00   1.00   32.50    --  -19.95  19.00  90.00  102
  2  ω    -47.00  39.00   1.00   32.50    --  -19.95  32.00  -9.00   86
  3  ω     38.00  97.00   1.00   32.50    --   20.73-178.00-150.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580242000
_diffrn_orient_matrix_UB_12      -0.0011123000
_diffrn_orient_matrix_UB_13      -0.0133587000
_diffrn_orient_matrix_UB_21      -0.0179912000
_diffrn_orient_matrix_UB_22      0.0189680000
_diffrn_orient_matrix_UB_23      0.0356960000
_diffrn_orient_matrix_UB_31      0.0069586000
_diffrn_orient_matrix_UB_32      0.0406450000
_diffrn_orient_matrix_UB_33      -0.0170512000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3902
_reflns_number_total             7848
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.032
_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)+(0.0125P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C7) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C2) =
Uanis(C13)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73655(4) 0.39206(3) 0.49316(3) 0.05680(15) Uani 1 1 d . . . . .
Au2 Au 0.76207(4) 0.39188(3) 0.99178(3) 0.05373(15) Uani 1 1 d . . . . .
Fe1 Fe 1.000000 0.41909(10) 0.250000 0.0301(4) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 0.35104(10) 0.750000 0.0310(4) Uani 1 2 d S T P . .
N5 N 0.500000 1.2109(6) 0.750000 0.049(3) Uani 1 2 d S T P . .
N1 N 1.000000 0.5585(6) 0.250000 0.038(3) Uani 1 2 d S T P . .
N4 N 0.500000 0.4894(6) 0.750000 0.041(3) Uani 1 2 d S T P . .
N2 N 1.000000 1.2767(6) 0.250000 0.049(3) Uani 1 2 d S T P . .
N7 N 0.6380(7) 0.3537(4) 0.8336(5) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.8787(7) 0.4169(4) 1.1544(5) 0.047(2) Uani 1 1 d . . . . .
N6 N 0.6152(7) 0.3544(5) 0.6517(5) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.8666(7) 0.4157(5) 0.3357(5) 0.050(2) Uani 1 1 d . . . . .
C1 C 1.0808(9) 0.6023(7) 0.2843(8) 0.091(5) Uani 1 1 d . . . . .
H1 H 1.139621 0.573184 0.309871 0.109 Uiso 1 1 calc R . . . .
C2 C 1.0836(13) 0.6910(7) 0.2847(9) 0.117(2) Uani 1 1 d . . . . .
H2 H 1.144072 0.719317 0.309245 0.140 Uiso 1 1 calc R . . . .
C3 C 1.000000 0.7344(9) 0.250000 0.075(6) Uani 1 2 d S T P . .
C4 C 1.000000 0.8301(8) 0.250000 0.069(6) Uani 1 2 d S T P . .
C5 C 0.9513(10) 0.8720(6) 0.3130(8) 0.070(4) Uani 1 1 d . . . . .
C6 C 0.8967(12) 0.8264(7) 0.3768(10) 0.109(6) Uani 1 1 d . . . . .
H6 H 0.890177 0.767754 0.375775 0.131 Uiso 1 1 calc R . . . .
C7 C 0.8567(14) 0.8709(7) 0.4362(9) 0.117(2) Uani 1 1 d . . . . .
H7 H 0.827267 0.841298 0.478976 0.140 Uiso 1 1 calc R . . . .
C8 C 0.8549(13) 0.9607(7) 0.4401(9) 0.117(2) Uani 1 1 d . . . . .
H8 H 0.823613 0.988428 0.483367 0.140 Uiso 1 1 calc R . . . .
C9 C 0.9006(13) 1.0055(7) 0.3781(10) 0.119(6) Uani 1 1 d . . . . .
H9 H 0.897857 1.064275 0.378500 0.143 Uiso 1 1 calc R . . . .
C10 C 0.9527(11) 0.9622(7) 0.3128(8) 0.076(4) Uani 1 1 d . . . . .
C11 C 1.000000 1.0050(10) 0.250000 0.071(6) Uani 1 2 d S T P . .
C12 C 1.000000 1.1000(8) 0.250000 0.076(6) Uani 1 2 d S T P . .
C13 C 1.0949(13) 1.1441(7) 0.2710(9) 0.117(2) Uani 1 1 d . . . . .
H13 H 1.162081 1.115884 0.285388 0.140 Uiso 1 1 calc R . . . .
C14 C 1.0914(10) 1.2330(7) 0.2710(8) 0.093(5) Uani 1 1 d . . . . .
H14 H 1.157059 1.262338 0.286620 0.111 Uiso 1 1 calc R . . . .
C15 C 0.8185(8) 0.4076(6) 0.3926(6) 0.050(3) Uani 1 1 d . . . . .
C16 C 0.5968(8) 0.5338(5) 0.7492(7) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.666312 0.504501 0.749729 0.066 Uiso 1 1 calc R . . . .
C17 C 0.6004(8) 0.6216(6) 0.7475(7) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.670441 0.649956 0.744798 0.077 Uiso 1 1 calc R . . . .
C18 C 0.500000 0.6651(7) 0.750000 0.040(4) Uani 1 2 d S T P . .
C19 C 0.500000 0.7589(10) 0.750000 0.062(5) Uani 1 2 d S T P . .
C20 C 0.4817(10) 0.8030(6) 0.8194(8) 0.068(4) Uani 1 1 d . . . . .
C21 C 0.4619(12) 0.7611(6) 0.8930(8) 0.096(5) Uani 1 1 d . . . . .
H21 H 0.461962 0.702264 0.894500 0.115 Uiso 1 1 calc R . . . .
C22 C 0.4429(13) 0.8050(7) 0.9606(9) 0.117(2) Uani 1 1 d . . . . .
H22 H 0.435684 0.776286 1.008103 0.140 Uiso 1 1 calc R . . . .
C23 C 0.4343(13) 0.8932(7) 0.9586(9) 0.117(2) Uani 1 1 d . . . . .
H23 H 0.416322 0.921926 1.004777 0.140 Uiso 1 1 calc R . . . .
C24 C 0.4510(13) 0.9377(8) 0.8927(10) 0.117(2) Uani 1 1 d . . . . .
H24 H 0.445948 0.996435 0.893687 0.140 Uiso 1 1 calc R . . . .
C25 C 0.4774(11) 0.8938(7) 0.8187(8) 0.076(4) Uani 1 1 d . . . . .
C26 C 0.500000 0.9396(8) 0.750000 0.064(5) Uani 1 2 d S T P . .
C27 C 0.500000 1.0321(9) 0.750000 0.066(5) Uani 1 2 d S T P . .
C28 C 0.5986(10) 1.0777(6) 0.7677(8) 0.082(4) Uani 1 1 d . . . . .
H28 H 0.667380 1.050555 0.779909 0.099 Uiso 1 1 calc R . . . .
C29 C 0.5910(10) 1.1681(6) 0.7666(8) 0.087(5) Uani 1 1 d . . . . .
H29 H 0.657444 1.198286 0.778878 0.104 Uiso 1 1 calc R . . . .
C30 C 0.6574(9) 0.3693(6) 0.5930(6) 0.052(3) Uani 1 1 d . . . . .
C31 C 0.6877(9) 0.3679(6) 0.8889(6) 0.052(3) Uani 1 1 d . . . . .
C32 C 0.8334(9) 0.4090(6) 1.0961(6) 0.053(3) 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 C15 1.973(10) . ?
Au1 C30 1.964(10) . ?
Au2 C31 1.985(10) . ?
Au2 C32 1.973(11) . ?
Fe1 N1 2.203(9) . ?
Fe1 N2 2.249(10) 1_545 ?
Fe1 N8 2.148(8) 1_554 ?
Fe1 N8 2.148(8) 2_756 ?
Fe1 N3 2.127(8) . ?
Fe1 N3 2.127(8) 2_755 ?
Fe2 N5 2.215(10) 1_545 ?
Fe2 N4 2.187(10) . ?
Fe2 N7 2.139(8) . ?
Fe2 N7 2.139(8) 2_656 ?
Fe2 N6 2.142(8) 2_656 ?
Fe2 N6 2.142(8) . ?
N5 C29 1.285(11) 2_656 ?
N5 C29 1.285(11) . ?
N1 C1 1.302(10) 2_755 ?
N1 C1 1.302(10) . ?
N4 C16 1.324(9) 2_656 ?
N4 C16 1.324(9) . ?
N2 C14 1.315(11) . ?
N2 C14 1.315(11) 2_755 ?
N7 C31 1.124(12) . ?
N8 C32 1.127(12) . ?
N6 C30 1.136(11) . ?
N3 C15 1.124(11) . ?
C1 C2 1.403(13) . ?
C2 C3 1.326(14) . ?
C3 C4 1.513(18) . ?
C4 C5 1.380(12) . ?
C4 C5 1.380(12) 2_755 ?
C5 C6 1.449(16) . ?
C5 C10 1.425(14) . ?
C6 C7 1.316(16) . ?
C7 C8 1.420(13) . ?
C8 C9 1.376(17) . ?
C9 C10 1.438(16) . ?
C10 C11 1.378(12) . ?
C11 C12 1.501(18) . ?
C12 C13 1.352(13) . ?
C12 C13 1.352(13) 2_755 ?
C13 C14 1.405(13) . ?
C16 C17 1.388(11) . ?
C17 C18 1.354(10) . ?
C18 C19 1.482(18) . ?
C19 C20 1.386(12) . ?
C19 C20 1.386(12) 2_656 ?
C20 C21 1.434(15) . ?
C20 C25 1.435(13) . ?
C21 C22 1.360(15) . ?
C22 C23 1.398(14) . ?
C23 C24 1.337(17) . ?
C24 C25 1.469(17) . ?
C25 C26 1.399(12) . ?
C26 C27 1.461(18) . ?
C27 C28 1.385(12) . ?
C27 C28 1.385(11) 2_656 ?
C28 C29 1.430(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Au1 C15 176.6(4) . . ?
C32 Au2 C31 176.6(4) . . ?
N1 Fe1 N2 180.0 . 1_545 ?
N8 Fe1 N1 90.93(19) 1_554 . ?
N8 Fe1 N1 90.93(19) 2_756 . ?
N8 Fe1 N2 89.07(19) 1_554 1_545 ?
N8 Fe1 N2 89.07(19) 2_756 1_545 ?
N8 Fe1 N8 178.1(4) 2_756 1_554 ?
N3 Fe1 N1 91.4(2) . . ?
N3 Fe1 N1 91.4(2) 2_755 . ?
N3 Fe1 N2 88.6(2) 2_755 1_545 ?
N3 Fe1 N2 88.6(2) . 1_545 ?
N3 Fe1 N8 92.3(3) . 1_554 ?
N3 Fe1 N8 87.6(3) 2_755 1_554 ?
N3 Fe1 N8 87.6(3) . 2_756 ?
N3 Fe1 N8 92.3(3) 2_755 2_756 ?
N3 Fe1 N3 177.1(4) . 2_755 ?
N4 Fe2 N5 180.0 . 1_545 ?
N7 Fe2 N5 91.11(19) 2_656 1_545 ?
N7 Fe2 N5 91.11(19) . 1_545 ?
N7 Fe2 N4 88.89(19) . . ?
N7 Fe2 N4 88.89(19) 2_656 . ?
N7 Fe2 N7 177.8(4) 2_656 . ?
N7 Fe2 N6 92.8(3) 2_656 2_656 ?
N7 Fe2 N6 87.1(3) 2_656 . ?
N7 Fe2 N6 87.1(3) . 2_656 ?
N7 Fe2 N6 92.8(3) . . ?
N6 Fe2 N5 91.4(2) 2_656 1_545 ?
N6 Fe2 N5 91.4(2) . 1_545 ?
N6 Fe2 N4 88.6(2) . . ?
N6 Fe2 N4 88.6(2) 2_656 . ?
N6 Fe2 N6 177.2(4) 2_656 . ?
C29 N5 Fe2 121.8(7) 2_656 1_565 ?
C29 N5 Fe2 121.8(7) . 1_565 ?
C29 N5 C29 116.5(13) 2_656 . ?
C1 N1 Fe1 122.1(6) . . ?
C1 N1 Fe1 122.1(6) 2_755 . ?
C1 N1 C1 115.8(12) . 2_755 ?
C16 N4 Fe2 122.0(6) . . ?
C16 N4 Fe2 122.0(6) 2_656 . ?
C16 N4 C16 116.1(11) . 2_656 ?
C14 N2 Fe1 121.7(7) 2_755 1_565 ?
C14 N2 Fe1 121.7(7) . 1_565 ?
C14 N2 C14 116.6(13) . 2_755 ?
C31 N7 Fe2 160.2(9) . . ?
C32 N8 Fe1 166.0(10) . 1_556 ?
C30 N6 Fe2 163.8(9) . . ?
C15 N3 Fe1 162.6(9) . . ?
N1 C1 C2 123.4(11) . . ?
C3 C2 C1 119.9(14) . . ?
C2 C3 C2 117.7(17) . 2_755 ?
C2 C3 C4 121.2(8) 2_755 . ?
C2 C3 C4 121.2(8) . . ?
C5 C4 C3 118.7(7) 2_755 . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 C5 122.7(14) . 2_755 ?
C4 C5 C6 121.4(10) . . ?
C4 C5 C10 118.2(12) . . ?
C10 C5 C6 120.3(11) . . ?
C7 C6 C5 117.6(12) . . ?
C6 C7 C8 125.1(15) . . ?
C9 C8 C7 118.2(14) . . ?
C8 C9 C10 120.6(12) . . ?
C5 C10 C9 118.0(12) . . ?
C11 C10 C5 119.8(13) . . ?
C11 C10 C9 122.2(11) . . ?
C10 C11 C10 121.2(16) 2_755 . ?
C10 C11 C12 119.4(8) . . ?
C10 C11 C12 119.4(8) 2_755 . ?
C13 C12 C11 121.1(8) . . ?
C13 C12 C11 121.1(8) 2_755 . ?
C13 C12 C13 117.8(15) . 2_755 ?
C12 C13 C14 119.5(14) . . ?
N2 C14 C13 123.3(12) . . ?
N3 C15 Au1 178.9(11) . . ?
N4 C16 C17 123.7(9) . . ?
C18 C17 C16 118.8(9) . . ?
C17 C18 C17 118.9(12) 2_656 . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 C19 120.6(6) 2_656 . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 C18 120.2(8) 2_656 . ?
C20 C19 C20 119.6(15) . 2_656 ?
C19 C20 C21 122.3(10) . . ?
C19 C20 C25 120.1(12) . . ?
C21 C20 C25 117.6(11) . . ?
C22 C21 C20 121.8(11) . . ?
C21 C22 C23 120.0(14) . . ?
C24 C23 C22 122.3(14) . . ?
C23 C24 C25 119.9(12) . . ?
C20 C25 C24 118.2(11) . . ?
C26 C25 C20 121.2(11) . . ?
C26 C25 C24 120.6(10) . . ?
C25 C26 C25 117.6(13) . 2_656 ?
C25 C26 C27 121.2(7) 2_656 . ?
C25 C26 C27 121.2(7) . . ?
C28 C27 C26 121.4(7) . . ?
C28 C27 C26 121.4(7) 2_656 . ?
C28 C27 C28 117.2(14) . 2_656 ?
C27 C28 C29 117.8(11) . . ?
N5 C29 C28 125.3(11) . . ?
N6 C30 Au1 177.4(11) . . ?
N7 C31 Au2 174.8(11) . . ?
N8 C32 Au2 176.7(11) . . ?

_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_mo_mm442_2_120k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1965272'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL MURGUI'
;University of Valencia
Spain
;
# Added during the CSD deposition process: Tuesday 12 November 2019 03:07 PM
# end Validation Reply Form


_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_mm442_2_120k_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  1.32A   From C2              5.92 eA-3
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation os this C atom in the structure.
;
_vrf_PLAT972_mo_mm442_2_120k_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.63A   From Au1            -4.94 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT972_mo_mm442_2_120k_0m_a_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.63A   From Au2            -4.78 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT972_mo_mm442_2_120k_0m_a_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From Au1            -4.63 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT972_mo_mm442_2_120k_0m_a_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From Au2            -4.35 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT973_mo_mm442_2_120k_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       5.93 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT973_mo_mm442_2_120k_0m_a_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       5.61 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT973_mo_mm442_2_120k_0m_a_3 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       5.61 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT342_mo_mm442_2_120k_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02286 Ang.
RESPONSE: The crystal may be some twined or/and can be damaged during the LS-->HS transformation process.
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C56 H32 Au4 Fe2 N12)'
_chemical_formula_sum            'C28 H16 Au2 Fe N6'
_chemical_formula_weight         886.25
_chemical_melting_point          ?
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'

_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                   10.0487(11)
_cell_length_b                   15.414(2)
_cell_length_c                   10.0635(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.609(3)
_cell_angle_gamma                90
_cell_volume                     1508.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    10.202
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7586.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17833
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.515
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2311
_reflns_number_total             4974
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         7.178
_refine_diff_density_min         -4.967
_refine_diff_density_rms         0.379
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.000
_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)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.2403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C5(0.5) C5A(0.5) C6(0.5) H6(0.5) C6A(0.5) H6A(0.5) C7(0.5) H7(0.5)
 C7A(0.5) H7A(0.5) C8(0.5) H8(0.5) C8A(0.5) H8A(0.5) C9(0.5) H9(0.5) C9A(0.5)
 H9A(0.5) C10(0.5) C10A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C6A(H6A), C7(H7), C7A(H7A), C8(H8), C8A(H8A), C9(H9),
 C9A(H9A), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.250000 1.10500(5) 0.750000 0.0310(2) Uani 1 2 d S T P . .
Au2 Au 0.750000 1.10649(5) 0.250000 0.0320(2) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 1.11460(19) 0.750000 0.0254(6) Uani 1 2 d S T P . .
N1 N 0.750000 0.9893(11) 0.750000 0.036(5) Uani 1 2 d S T P . .
N2 N 0.750000 0.2445(11) 0.750000 0.026(3) Uani 1 2 d S T P . .
N3 N 0.5531(10) 1.1132(7) 0.7247(10) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.7336(11) 1.1136(7) 0.5544(10) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.6654(14) 0.9397(10) 0.6498(15) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.604434 0.969483 0.576454 0.049 Uiso 1 1 calc R . . . .
C2 C 0.6619(15) 0.8506(10) 0.6474(16) 0.048(4) Uani 1 1 d . . . . .
H2 H 0.598898 0.821100 0.575283 0.057 Uiso 1 1 calc R . . . .
C3 C 0.750000 0.8042(15) 0.750000 0.036(5) Uani 1 2 d S T P A .
C4 C 0.750000 0.7095(17) 0.750000 0.057(7) Uani 1 2 d S T P . .
C5 C 0.632(3) 0.659(2) 0.752(4) 0.039(8) Uani 0.5 1 d . U . A 1
C5A C 0.648(3) 0.664(2) 0.805(3) 0.038(8) Uani 0.5 1 d . U . A 2
C6 C 0.511(2) 0.7038(18) 0.770(3) 0.031(5) Uani 0.5 1 d . U . A 1
H6 H 0.511325 0.765275 0.777273 0.037 Uiso 0.5 1 calc R . . A 1
C6A C 0.556(3) 0.712(2) 0.863(3) 0.051(8) Uani 0.5 1 d . U . A 2
H6A H 0.556712 0.773566 0.863091 0.062 Uiso 0.5 1 calc R . . A 2
C7 C 0.396(4) 0.657(3) 0.775(4) 0.065(10) Uani 0.5 1 d . . . A 1
H7 H 0.313960 0.687703 0.776273 0.078 Uiso 0.5 1 calc R . . A 1
C7A C 0.468(4) 0.668(2) 0.918(5) 0.072(12) Uani 0.5 1 d . . . A 2
H7A H 0.404104 0.698808 0.955161 0.086 Uiso 0.5 1 calc R . . A 2
C8 C 0.394(3) 0.565(2) 0.780(4) 0.060(10) Uani 0.5 1 d . . . A 1
H8 H 0.316063 0.533918 0.791247 0.072 Uiso 0.5 1 calc R . . A 1
C8A C 0.468(4) 0.577(3) 0.922(5) 0.084(13) Uani 0.5 1 d . . . A 2
H8A H 0.408060 0.547543 0.966643 0.101 Uiso 0.5 1 calc R . . A 2
C9 C 0.510(3) 0.522(2) 0.766(3) 0.041(7) Uani 0.5 1 d . U . A 1
H9 H 0.509472 0.460357 0.767450 0.049 Uiso 0.5 1 calc R . . A 1
C9A C 0.553(4) 0.530(3) 0.862(4) 0.055(8) Uani 0.5 1 d . U . A 2
H9A H 0.544501 0.468123 0.858443 0.065 Uiso 0.5 1 calc R . . A 2
C10 C 0.627(4) 0.564(2) 0.751(4) 0.044(9) Uani 0.5 1 d . U . A 1
C10A C 0.653(3) 0.571(2) 0.806(3) 0.033(7) Uani 0.5 1 d . U . A 2
C11 C 0.750000 0.5199(15) 0.750000 0.038(6) Uani 1 2 d S T P . .
C12 C 0.750000 0.4252(16) 0.750000 0.049(6) Uani 1 2 d S T P A .
C13 C 0.6668(17) 0.3794(11) 0.6439(17) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.606716 0.409008 0.569818 0.065 Uiso 1 1 calc R . . A .
C14 C 0.6713(15) 0.2908(10) 0.6458(14) 0.044(4) Uani 1 1 d . . . . .
H14 H 0.616067 0.260290 0.569702 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7368(13) 1.1100(9) 0.4423(13) 0.032(3) Uani 1 1 d . . . . .
C16 C 0.4409(13) 1.1109(10) 0.7292(14) 0.038(3) 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 3.2598(12) 3_676 ?
Au1 C16 1.984(13) 2_556 ?
Au1 C16 1.984(13) . ?
Au2 C15 1.974(12) 2_655 ?
Au2 C15 1.974(12) . ?
Fe1 N1 1.932(18) . ?
Fe1 N2 2.002(17) 1_565 ?
Fe1 N3 1.930(10) . ?
Fe1 N3 1.930(10) 2_656 ?
Fe1 N4 1.933(10) 2_656 ?
Fe1 N4 1.933(10) . ?
N1 C1 1.375(16) 2_656 ?
N1 C1 1.375(16) . ?
N2 C14 1.348(16) . ?
N2 C14 1.348(16) 2_656 ?
N3 C16 1.140(14) . ?
N4 C15 1.138(14) . ?
C1 C2 1.37(2) . ?
C2 C3 1.379(19) . ?
C3 C4 1.46(4) . ?
C4 C5 1.42(4) 2_656 ?
C4 C5 1.42(4) . ?
C4 C5A 1.45(4) 2_656 ?
C4 C5A 1.45(4) . ?
C5 C6 1.45(4) . ?
C5 C10 1.47(5) . ?
C5A C6A 1.42(4) . ?
C5A C10A 1.43(4) . ?
C6 C7 1.38(4) . ?
C6A C7A 1.34(4) . ?
C7 C8 1.42(5) . ?
C7A C8A 1.40(5) . ?
C8 C9 1.37(4) . ?
C8A C9A 1.37(5) . ?
C9 C10 1.38(4) . ?
C9A C10A 1.44(5) . ?
C10 C11 1.41(4) . ?
C10A C11 1.47(3) . ?
C11 C12 1.46(3) . ?
C12 C13 1.37(2) 2_656 ?
C12 C13 1.37(2) . ?
C13 C14 1.37(2) . ?

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
C16 Au1 Au2 92.6(5) . 3_676 ?
C16 Au1 Au2 92.6(5) 2_556 3_676 ?
C16 Au1 C16 174.7(9) 2_556 . ?
C15 Au2 Au1 91.6(4) . 3_676 ?
C15 Au2 Au1 91.6(4) 2_655 3_676 ?
C15 Au2 C15 176.9(8) . 2_655 ?
N1 Fe1 N2 180.0 . 1_565 ?
N1 Fe1 N4 89.6(3) . 2_656 ?
N1 Fe1 N4 89.6(3) . . ?
N3 Fe1 N1 89.4(4) 2_656 . ?
N3 Fe1 N1 89.4(4) . . ?
N3 Fe1 N2 90.6(4) 2_656 1_565 ?
N3 Fe1 N2 90.6(4) . 1_565 ?
N3 Fe1 N3 178.7(7) 2_656 . ?
N3 Fe1 N4 92.5(4) . . ?
N3 Fe1 N4 87.5(4) 2_656 . ?
N3 Fe1 N4 87.5(4) . 2_656 ?
N3 Fe1 N4 92.5(4) 2_656 2_656 ?
N4 Fe1 N2 90.4(3) . 1_565 ?
N4 Fe1 N2 90.4(3) 2_656 1_565 ?
N4 Fe1 N4 179.1(7) 2_656 . ?
C1 N1 Fe1 123.7(9) 2_656 . ?
C1 N1 Fe1 123.7(9) . . ?
C1 N1 C1 112.5(18) . 2_656 ?
C14 N2 Fe1 122.0(9) . 1_545 ?
C14 N2 Fe1 122.0(9) 2_656 1_545 ?
C14 N2 C14 116.0(18) 2_656 . ?
C16 N3 Fe1 170.4(10) . . ?
C15 N4 Fe1 173.3(10) . . ?
C2 C1 N1 125.2(15) . . ?
C1 C2 C3 119.8(15) . . ?
C2 C3 C2 117(2) 2_656 . ?
C2 C3 C4 121.3(11) 2_656 . ?
C2 C3 C4 121.3(11) . . ?
C5 C4 C3 123.3(17) . . ?
C5 C4 C3 123.3(17) 2_656 . ?
C5 C4 C5 113(3) 2_656 . ?
C5 C4 C5A 20.6(17) 2_656 2_656 ?
C5 C4 C5A 114(2) . 2_656 ?
C5A C4 C3 118.7(16) . . ?
C5A C4 C3 118.7(16) 2_656 . ?
C5A C4 C5A 123(3) 2_656 . ?
C4 C5 C6 118(3) . . ?
C4 C5 C10 125(3) . . ?
C6 C5 C10 117(3) . . ?
C6A C5A C4 120(3) . . ?
C6A C5A C10A 123(3) . . ?
C10A C5A C4 117(3) . . ?
C7 C6 C5 120(3) . . ?
C7A C6A C5A 118(3) . . ?
C6 C7 C8 123(3) . . ?
C6A C7A C8A 122(3) . . ?
C9 C8 C7 117(3) . . ?
C9A C8A C7A 121(4) . . ?
C8 C9 C10 124(3) . . ?
C8A C9A C10A 121(4) . . ?
C9 C10 C5 119(3) . . ?
C9 C10 C11 123(3) . . ?
C11 C10 C5 117(3) . . ?
C5A C10A C9A 115(3) . . ?
C5A C10A C11 124(3) . . ?
C9A C10A C11 121(3) . . ?
C10 C11 C10 123(3) 2_656 . ?
C10 C11 C10A 22.4(16) 2_656 2_656 ?
C10 C11 C10A 114(2) . 2_656 ?
C10 C11 C12 118.6(17) . . ?
C10 C11 C12 118.6(17) 2_656 . ?
C10A C11 C10A 115(3) 2_656 . ?
C12 C11 C10A 122.7(14) . . ?
C12 C11 C10A 122.7(14) . 2_656 ?
C13 C12 C11 121.0(11) . . ?
C13 C12 C11 121.0(11) 2_656 . ?
C13 C12 C13 118(2) 2_656 . ?
C14 C13 C12 119.5(17) . . ?
N2 C14 C13 123.5(15) . . ?
N4 C15 Au2 177.5(12) . . ?
N3 C16 Au1 176.3(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_mo_mm442_2_200k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1965271'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL MURGUI'
;University of Valencia
Spain
;
# Added during the CSD deposition process: Tuesday 12 November 2019 03:07 PM
# end Validation Reply Form


_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_mm442_2_200k_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  1.32A   From C3              4.31 eA-3
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation os this C atom in the structure.
;
_vrf_PLAT972_mo_mm442_2_200k_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.62A   From Au1            -4.21 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT972_mo_mm442_2_200k_0m_a_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Au1            -3.94 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT973_mo_mm442_2_200k_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       4.66 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Fe metal and the crystal may be some twined.
;
_vrf_PLAT973_mo_mm442_2_200k_0m_a_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       3.27 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT342_mo_mm442_2_200k_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03286 Ang.
RESPONSE: The crystal may be some twined or/and can be damaged during the LS-->HS transformation process.
;
_vrf_PLAT972_mo_mm442_2_200k_0m_a_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From Au1            -3.24 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT972_mo_mm442_2_200k_0m_a_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.68A   From Au1            -3.05 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
# publcif _publ_body_element loop end
_audit_creation_date             2019-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C88 H48 Au8 Fe4 N24)'
_chemical_formula_sum            'C22 H12 Au2 Fe N6'
_chemical_formula_weight         810.16
_chemical_melting_point          ?
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'

_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      orthorhombic
_space_group_IT_number           67
_space_group_name_H-M_alt        'C m m e'
_space_group_name_Hall           '-C 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.3200(8)
_cell_length_b                   15.8744(10)
_cell_length_c                   15.3989(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3011.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    10.210
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.7078.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0683
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18353
_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         31.833
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1515
_reflns_number_total             2772
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.125
_refine_diff_density_min         -4.170
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.040
_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)+(0.1198P)²+84.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.0005 and sigma
for terminal atoms of 0.0005
Uanis(N1) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.2
Uanis(N3) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.2
Uanis(C3) = Uanis(C4) = Uanis(C1) = Uanis(C2) = Uanis(C5) = Uanis(C10) =
Uanis(C9) = Uanis(C8) = Uanis(C7) = Uanis(C6)
Uanis(C14) = Uanis(C12) = Uanis(C13) = Uanis(C11)
4. Others
 Fixed Sof: C5(0.25) C6(0.25) H6(0.25) C7(0.25) H7(0.25) C8(0.25) H8(0.25)
 C9(0.25) H9(0.25) C10(0.25)
5.a Free rotating group:
 C5(C6,C7,C8,C9,C10)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.250000 0.500000 0.60628(4) 0.0385(2) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.250000 0.6150(2) 0.0264(6) Uani 1 4 d S T P . .
N1 N 0.500000 0.250000 0.4861(12) 0.033(4) Uani 1 4 d S TU P . .
N2 N 0.500000 0.250000 0.7454(13) 0.036(4) Uani 1 4 d S T P . .
N3 N 0.3908(8) 0.3379(6) 0.6145(6) 0.0317(19) Uani 1 1 d . U . . .
C1 C 0.4090(19) 0.250000 0.4409(15) 0.058(2) Uani 1 2 d S T P . .
H1 H 0.342633 0.250000 0.472407 0.069 Uiso 1 2 calc RS T P . .
C2 C 0.403(2) 0.250000 0.3505(16) 0.058(2) Uani 1 2 d S T P . .
H2 H 0.334931 0.250000 0.321178 0.069 Uiso 1 2 calc RS T P . .
C3 C 0.500000 0.250000 0.305(2) 0.058(2) Uani 1 4 d S T P A .
C4 C 0.500000 0.250000 0.211(2) 0.058(2) Uani 1 4 d S T P . .
C5 C 0.529(3) 0.1801(19) 0.163(2) 0.058(2) Uani 0.25 1 d . U . A -1
C6 C 0.545(3) 0.106(2) 0.2086(18) 0.058(2) Uani 0.25 1 d G U . A -1
H6 H 0.541837 0.105967 0.270255 0.069 Uiso 0.25 1 calc R . . A -1
C7 C 0.565(4) 0.0304(19) 0.165(2) 0.058(2) Uani 0.25 1 d G U . A -1
H7 H 0.574940 -0.020359 0.196092 0.069 Uiso 0.25 1 calc R . . A -1
C8 C 0.569(4) 0.0300(19) 0.074(2) 0.058(2) Uani 0.25 1 d G U . A -1
H8 H 0.582369 -0.021149 0.043757 0.069 Uiso 0.25 1 calc R . . A -1
C9 C 0.554(3) 0.105(2) 0.0277(18) 0.058(2) Uani 0.25 1 d G U . A -1
H9 H 0.556664 0.104276 -0.033955 0.069 Uiso 0.25 1 calc R . . A -1
C10 C 0.534(3) 0.1797(19) 0.072(2) 0.058(2) Uani 0.25 1 d G U . A -1
C11 C 0.500000 0.250000 1.023(2) 0.057(3) Uani 1 4 d S T P . .
C12 C 0.500000 0.250000 0.927(2) 0.057(3) Uani 1 4 d S T P . .
C13 C 0.5978(18) 0.250000 0.8829(14) 0.057(3) Uani 1 2 d S T P . .
H13 H 0.664728 0.250000 0.913588 0.068 Uiso 1 2 calc RS T P . .
C14 C 0.5955(17) 0.250000 0.7931(14) 0.057(3) Uani 1 2 d S T P . .
H14 H 0.662507 0.250000 0.762655 0.068 Uiso 1 2 calc RS T P . .
C15 C 0.3373(11) 0.3955(8) 0.6104(8) 0.040(3) 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 Au1 3.2730(14) 7_546 ?
Au1 C15 1.977(12) . ?
Au1 C15 1.977(12) 6 ?
Fe1 N1 1.985(19) . ?
Fe1 N2 2.01(2) . ?
Fe1 N3 1.938(9) 12_655 ?
Fe1 N3 1.938(9) . ?
Fe1 N3 1.938(9) 2_655 ?
Fe1 N3 1.938(9) 11_565 ?
N1 C1 1.32(2) . ?
N1 C1 1.32(2) 2_655 ?
N2 C14 1.39(2) 2_655 ?
N2 C14 1.39(2) . ?
N3 C15 1.130(15) . ?
C1 C2 1.40(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.46(5) . ?
C4 C5 1.38(3) . ?
C5 C6 1.3922 . ?
C5 C10 1.3956 . ?
C6 C7 1.3936 . ?
C7 C8 1.3967 . ?
C8 C9 1.3948 . ?
C9 C10 1.3951 . ?
C10 C11 1.41(3) 2_654 ?
C11 C12 1.49(4) . ?
C12 C13 1.38(3) . ?
C12 C13 1.38(3) 2_655 ?
C13 C14 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Au1 Au1 91.8(4) 6 7_546 ?
C15 Au1 Au1 91.8(4) . 7_546 ?
C15 Au1 C15 176.3(7) 6 . ?
N1 Fe1 N2 180.0 . . ?
N3 Fe1 N1 89.8(3) 2_655 . ?
N3 Fe1 N1 89.8(3) 11_565 . ?
N3 Fe1 N1 89.8(3) 12_655 . ?
N3 Fe1 N1 89.8(3) . . ?
N3 Fe1 N2 90.2(3) 12_655 . ?
N3 Fe1 N2 90.2(3) 2_655 . ?
N3 Fe1 N2 90.2(3) . . ?
N3 Fe1 N2 90.2(3) 11_565 . ?
N3 Fe1 N3 87.9(5) 11_565 2_655 ?
N3 Fe1 N3 92.1(5) 11_565 . ?
N3 Fe1 N3 179.6(6) 2_655 . ?
N3 Fe1 N3 87.9(5) 12_655 . ?
N3 Fe1 N3 179.6(6) 12_655 11_565 ?
N3 Fe1 N3 92.1(5) 12_655 2_655 ?
C1 N1 Fe1 121.8(13) 2_655 . ?
C1 N1 Fe1 121.8(13) . . ?
C1 N1 C1 116(3) . 2_655 ?
C14 N2 Fe1 122.0(12) 2_655 . ?
C14 N2 Fe1 122.0(12) . . ?
C14 N2 C14 116(2) 2_655 . ?
C15 N3 Fe1 171.3(10) . . ?
N1 C1 C2 125(2) . . ?
C3 C2 C1 117(2) . . ?
C2 C3 C2 120(3) . 2_655 ?
C2 C3 C4 120.2(17) . . ?
C2 C3 C4 120.2(17) 2_655 . ?
C5 C4 C3 122(2) . . ?
C4 C5 C6 116(3) . . ?
C4 C5 C10 123(3) . . ?
C6 C5 C10 120.1 . . ?
C5 C6 C7 120.2 . . ?
C6 C7 C8 119.8 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C5 C10 C11 121(3) . 2_654 ?
C9 C10 C5 119.9 . . ?
C9 C10 C11 118(3) . 2_654 ?
C13 C12 C11 119.1(16) . . ?
C13 C12 C11 119.1(16) 2_655 . ?
C13 C12 C13 122(3) . 2_655 ?
C12 C13 C14 118(2) . . ?
C13 C14 N2 123(2) . . ?
N3 C15 Au1 176.9(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_cbm261_1a
_database_code_depnum_ccdc_archive 'CCDC 1965274'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL MURGUI'
;University of Valencia
Spain
;
# Added during the CSD deposition process: Tuesday 12 November 2019 03:07 PM
# end Validation Reply Form


_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_cbm261_1a           
;
PROBLEM: Check Calcd Positive Resid. Density on      Au01       3.12 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT973_cbm261_1a_2         
;
PROBLEM: Check Calcd Positive Resid. Density on      Fe03       2.96 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Fe metal and the crystal may be some twined.
;
_vrf_PLAT973_cbm261_1a_3         
;
PROBLEM: Check Calcd Positive Resid. Density on      Au02       2.78 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
_vrf_PLAT342_cbm261_1a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02692 Ang.
RESPONSE: The crystal may be some twined or/and can be damaged during the LS-->HS transformation process.
;
_vrf_PLAT910_cbm261_1a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used. Therefore several reflections were probably stopped by the beam stop. Nevertheless, this has not represented a problem to obtain good quality structural data.  
;
_vrf_PLAT971_cbm261_1a           
;
PROBLEM: Check Calcd Resid. Dens.  1.58A   From N2              3.31 eA-3
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation os this N atom in the structure.
;
_vrf_PLAT971_cbm261_1a_2         
;
PROBLEM: Check Calcd Resid. Dens.  1.46A   From C13             2.69 eA-3
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation os this C atom in the structure.
;
_vrf_PLAT972_cbm261_1a           
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From Au01           -2.52 eA-3
RESPONSE: The residual electronic density may be due to the strong absorbtion of  the Au metal and the crystal may be some twined.
;
# publcif _publ_body_element loop end
_audit_creation_date             2019-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Au2 Fe N6, C16 H10'
_chemical_formula_sum            'C34 H18 Au2 Fe N6'
_chemical_formula_weight         960.33
_chemical_melting_point          ?
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4750(9)
_cell_length_b                   10.4803(10)
_cell_length_c                   16.5967(16)
_cell_angle_alpha                93.218(8)
_cell_angle_beta                 100.823(8)
_cell_angle_gamma                97.269(8)
_cell_volume                     1769.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1766
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      22.2310
_cell_measurement_theta_min      3.7590
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    8.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  48.00   1.00    5.00    --  -20.02  77.00 120.00   30
  2  ω     13.00  42.00   1.00    5.00    --  -20.02  77.00  30.00   29
  3  ω     -9.00  90.00   1.00    5.00    --   20.88  77.00   0.00   99
  4  ω     17.00  88.00   1.00    5.00    --   20.88  77.00-120.00   71
  5  ω     -9.00  70.00   1.00    5.00    --   20.88  77.00-150.00   79
  6  ω    -47.00  50.00   1.00    5.00    --  -20.02  77.00  90.00   97
  7  ω    -18.00   7.00   1.00    5.00    --  -20.02  77.00 120.00   25
  8  ω    -50.00   0.00   1.00    5.00    --  -20.02  77.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0222003000
_diffrn_orient_matrix_UB_12      0.0472299000
_diffrn_orient_matrix_UB_13      -0.0251053000
_diffrn_orient_matrix_UB_21      0.0659510000
_diffrn_orient_matrix_UB_22      -0.0041182000
_diffrn_orient_matrix_UB_23      0.0185568000
_diffrn_orient_matrix_UB_31      0.0022416000
_diffrn_orient_matrix_UB_32      -0.0493856000
_diffrn_orient_matrix_UB_33      -0.0305192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4622
_reflns_number_total             9064
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.207
_refine_diff_density_min         -2.970
_refine_diff_density_rms         0.336
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.056
_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)+(0.0768P)²+8.5908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C39-C38
 1.35 with sigma of 0.02
 C39-C40
 1.35 with sigma of 0.02
 C40-C35
 1.35 with sigma of 0.02
 C35-C36
 1.35 with sigma of 0.02
 C37-C36
 1.35 with sigma of 0.02
 C38-C37
 1.35 with sigma of 0.02
 C41-C38
 1.35 with sigma of 0.02
 C41-C42
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C39) = Uiso(C39) = Uiso(C40) = Uiso(C38) = Uiso(C40) = Uiso(C38) =
Uiso(C35) = Uiso(C42) = Uiso(C37) = Uiso(C41) = Uiso(C35) = Uiso(C42) =
Uiso(C37) = Uiso(C41) = Uiso(C36) = Uiso(C36)
Uanis(C29) = Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C27) = Uanis(C26) =
Uanis(C25) = Uanis(C28) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C19) =
Uanis(C24) = Uanis(C23) = Uanis(C31) = Uanis(C30)
4. Others
 Fixed Sof: C19(0.75) H19(0.75) C20(0.75) H20(0.75) C21(0.75) C22(0.75)
 C23(0.75) C24(0.75) H24(0.75) C25(0.75) H25(0.75) C26(0.75) H26(0.75)
 C27(0.75) C28(0.75) C29(0.75) C30(0.75) H30(0.75) C31(0.75) H31(0.75)
 C32(0.75) H32(0.75) C33(0.75) H33(0.75) C34(0.75) H34(0.75) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) C39(0.5) C40(0.5) C41(0.5)
 H41(0.5) C42(0.5) H42(0.5)
 Fixed X: C39(0.472548) C41(0.3331)
 Fixed Y: C39(0.463881) C41(0.29526)
 Fixed Z: C39(1.524961) C41(1.4359)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au01 Au 0.68107(7) 0.71802(7) 1.90282(4) 0.0289(2) Uani 1 1 d . . . . .
Au02 Au 1.18368(7) 0.22316(7) 1.91326(4) 0.0311(2) Uani 1 1 d . . . . .
Fe03 Fe 0.6804(2) 0.2178(2) 1.90646(13) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.6704(15) 0.2103(15) 1.7737(9) 0.035(4) Uani 1 1 d . . . . .
N2 N 0.6810(14) 0.2193(14) 1.0383(8) 0.030(3) Uani 1 1 d . . . . .
N3 N 0.6977(15) 0.4229(14) 1.9077(8) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.8901(17) 0.2276(15) 1.9251(8) 0.036(4) Uani 1 1 d . . . . .
N5 N 0.6611(14) 1.0132(14) 1.8962(7) 0.026(3) Uani 1 1 d . . . . .
N6 N 1.4699(14) 0.2163(14) 1.8881(8) 0.029(3) Uani 1 1 d . . . . .
C1 C 0.7420(18) 0.3002(19) 1.7384(10) 0.037(5) Uani 1 1 d . . . . .
H1 H 0.797843 0.366413 1.771901 0.045 Uiso 1 1 calc R . . . .
C2 C 0.734(2) 0.2964(19) 1.6540(10) 0.039(5) Uani 1 1 d . . . . .
H2 H 0.782063 0.362447 1.632407 0.047 Uiso 1 1 calc R . . . .
C3 C 0.661(2) 0.2008(19) 1.6024(11) 0.040(5) Uani 1 1 d . . . . .
C4 C 0.590(3) 0.104(2) 1.6376(12) 0.070(8) Uani 1 1 d . . . . .
H4 H 0.537654 0.035212 1.604941 0.083 Uiso 1 1 calc R . . . .
C5 C 0.601(2) 0.113(2) 1.7234(11) 0.045(5) Uani 1 1 d . . . . .
H5 H 0.555414 0.047066 1.746293 0.054 Uiso 1 1 calc R . . . .
C6 C 0.651(2) 0.197(2) 1.5166(12) 0.052(6) Uani 1 1 d . . . . .
C7 C 0.652(3) 0.1962(18) 1.4444(11) 0.057(7) Uani 1 1 d . . . . .
C8 C 0.649(2) 0.196(2) 1.3622(12) 0.046(5) Uani 1 1 d . . . . .
C9 C 0.653(2) 0.2104(17) 1.2891(11) 0.045(6) Uani 1 1 d . . . . .
C10 C 0.6614(16) 0.2135(18) 1.2026(10) 0.031(4) Uani 1 1 d . . . . .
C11 C 0.6392(19) 0.3213(17) 1.1628(10) 0.036(5) Uani 1 1 d . . . . .
H11 H 0.617368 0.392638 1.190291 0.044 Uiso 1 1 calc R . . . .
C12 C 0.650(2) 0.323(2) 1.0813(11) 0.045(5) Uani 1 1 d . . . . .
H12 H 0.634845 0.397174 1.054501 0.054 Uiso 1 1 calc R . . . .
C13 C 0.7050(19) 0.117(2) 1.0817(11) 0.040(5) Uani 1 1 d . . . . .
H13 H 0.730676 0.047723 1.054699 0.048 Uiso 1 1 calc R . . . .
C14 C 0.695(2) 0.1074(18) 1.1615(10) 0.043(5) Uani 1 1 d . . . . .
H14 H 0.709925 0.032877 1.187560 0.052 Uiso 1 1 calc R . . . .
C15 C 0.6967(19) 0.5279(18) 1.9083(9) 0.033(4) Uani 1 1 d . . . . .
C16 C 0.6630(17) 0.9042(17) 1.8964(10) 0.028(4) Uani 1 1 d . . . . .
C17 C 0.997(2) 0.2216(17) 1.9231(10) 0.037(5) Uani 1 1 d . . . . .
C18 C 1.370(2) 0.222(2) 1.8967(11) 0.049(6) Uani 1 1 d . . . . .
C19 C 0.937(3) 1.035(3) 1.6976(19) 0.055(2) Uani 0.75 1 d . . P . .
H19 H 0.925912 1.122148 1.700310 0.066 Uiso 0.75 1 calc R . P . .
C20 C 0.956(3) 0.978(3) 1.6236(19) 0.055(2) Uani 0.75 1 d . . P . .
H20 H 0.944145 1.021227 1.575894 0.066 Uiso 0.75 1 calc R . P . .
C21 C 1.000(3) 0.837(3) 1.6225(19) 0.055(2) Uani 0.75 1 d . . P . .
C22 C 0.995(3) 0.786(3) 1.6983(19) 0.055(2) Uani 0.75 1 d . . P . .
C23 C 0.963(3) 0.859(3) 1.7721(19) 0.055(2) Uani 0.75 1 d . . P . .
C24 C 0.933(3) 0.979(3) 1.7571(19) 0.055(2) Uani 0.75 1 d . . P . .
H24 H 0.906188 1.022773 1.799733 0.066 Uiso 0.75 1 calc R . P . .
C25 C 1.031(3) 0.763(3) 1.5559(19) 0.055(2) Uani 0.75 1 d . . P . .
H25 H 1.034112 0.797967 1.505925 0.066 Uiso 0.75 1 calc R . P . .
C26 C 1.057(3) 0.641(3) 1.5671(19) 0.055(2) Uani 0.75 1 d . . P . .
H26 H 1.075984 0.591266 1.523893 0.066 Uiso 0.75 1 calc R . P . .
C27 C 1.054(3) 0.585(3) 1.6461(19) 0.055(2) Uani 0.75 1 d . . P . .
C28 C 1.022(3) 0.662(3) 1.7083(19) 0.055(2) Uani 0.75 1 d . . P . .
C29 C 1.022(3) 0.603(3) 1.7862(19) 0.055(2) Uani 0.75 1 d . . P . .
C30 C 0.988(3) 0.690(3) 1.8508(19) 0.055(2) Uani 0.75 1 d . . P . .
H30 H 0.981911 0.659720 1.901803 0.066 Uiso 0.75 1 calc R . P . .
C31 C 0.969(3) 0.795(3) 1.8384(19) 0.055(2) Uani 0.75 1 d . . P . .
H31 H 0.956786 0.843740 1.884261 0.066 Uiso 0.75 1 calc R . P . .
C32 C 1.085(3) 0.466(3) 1.6591(19) 0.055(2) Uani 0.75 1 d . . P . .
H32 H 1.102909 0.415276 1.615816 0.066 Uiso 0.75 1 calc R . P . .
C33 C 1.090(3) 0.416(3) 1.7356(18) 0.055(2) Uani 0.75 1 d . . P . .
H33 H 1.119011 0.337219 1.747083 0.066 Uiso 0.75 1 calc R . P . .
C34 C 1.049(3) 0.494(3) 1.7930(19) 0.055(2) Uani 0.75 1 d . . P . .
H34 H 1.042074 0.459279 1.842602 0.066 Uiso 0.75 1 calc R . P . .
C35 C 0.469(4) 0.451(4) 1.657(3) 0.071(5) Uiso 0.5 1 d D . P . .
H35 H 0.491004 0.485350 1.711931 0.085 Uiso 0.5 1 calc R . P . .
C36 C 0.386(5) 0.342(4) 1.644(3) 0.071(5) Uiso 0.5 1 d D . P . .
H36 H 0.362398 0.299550 1.687616 0.085 Uiso 0.5 1 calc R . P . .
C37 C 0.335(5) 0.292(4) 1.566(2) 0.071(5) Uiso 0.5 1 d D . P . .
H37 H 0.275174 0.217043 1.552666 0.085 Uiso 0.5 1 calc R . P . .
C38 C 0.379(4) 0.362(3) 1.5099(15) 0.071(5) Uiso 0.5 1 d D . P . .
C39 C 0.472548 0.463881 1.524960 0.071(5) Uiso 0.5 1 d D . P . .
C40 C 0.526(4) 0.521(4) 1.6047(14) 0.071(5) Uiso 0.5 1 d D . P . .
C41 C 0.333100 0.295260 1.435900 0.071(5) Uiso 0.5 1 d D . P . .
H41 H 0.280155 0.215803 1.423244 0.085 Uiso 0.5 1 calc R . P . .
C42 C 0.385(5) 0.375(4) 1.385(3) 0.071(5) Uiso 0.5 1 d D . P . .
H42 H 0.349757 0.350780 1.329614 0.085 Uiso 0.5 1 calc R . P . .


_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
Au01 Au02 3.1061(11) 2_769 ?
Au01 C15 2.025(19) . ?
Au01 C16 1.991(17) . ?
Au02 C17 1.99(2) . ?
Au02 C18 2.02(2) . ?
Fe03 N1 2.182(14) . ?
Fe03 N2 2.186(13) 1_556 ?
Fe03 N3 2.132(15) . ?
Fe03 N4 2.148(17) . ?
Fe03 N5 2.122(14) 1_545 ?
Fe03 N6 2.166(15) 1_455 ?
N1 C1 1.36(2) . ?
N1 C5 1.32(2) . ?
N2 C12 1.38(2) . ?
N2 C13 1.35(2) . ?
N3 C15 1.10(2) . ?
N4 C17 1.14(2) . ?
N5 C16 1.146(19) . ?
N6 C18 1.09(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.34(3) . ?
C3 C4 1.40(3) . ?
C3 C6 1.41(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.20(2) . ?
C7 C8 1.36(3) . ?
C8 C9 1.24(2) . ?
C9 C10 1.45(2) . ?
C10 C11 1.36(2) . ?
C10 C14 1.39(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.38(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.36(2) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.40(4) . ?
C19 C24 1.18(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.61(4) . ?
C21 C22 1.40(4) . ?
C21 C25 1.42(4) . ?
C22 C23 1.52(4) . ?
C22 C28 1.37(4) . ?
C23 C24 1.36(4) . ?
C23 C31 1.31(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.36(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.47(4) . ?
C27 C28 1.39(4) . ?
C27 C32 1.35(4) . ?
C28 C29 1.46(4) . ?
C29 C30 1.49(4) . ?
C29 C34 1.22(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.17(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.39(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.38(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.33(2) . ?
C35 C40 1.343(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.35(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.328(19) . ?
C38 C39 1.331(18) . ?
C38 C41 1.352(18) . ?
C39 C39 1.31514(13) 2_668 ?
C39 C40 1.403(19) . ?
C40 C42 1.32(5) 2_668 ?
C41 H41 0.9300 . ?
C41 C42 1.361(19) . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Au01 Au02 91.4(5) . 2_769 ?
C16 Au01 Au02 89.3(5) . 2_769 ?
C16 Au01 C15 179.1(8) . . ?
C17 Au02 Au01 99.8(5) . 2_769 ?
C17 Au02 C18 176.9(7) . . ?
C18 Au02 Au01 83.3(5) . 2_769 ?
N1 Fe03 N2 177.2(6) . 1_556 ?
N3 Fe03 N1 88.3(5) . . ?
N3 Fe03 N2 93.2(5) . 1_556 ?
N3 Fe03 N4 90.4(6) . . ?
N3 Fe03 N6 87.3(6) . 1_455 ?
N4 Fe03 N1 89.6(5) . . ?
N4 Fe03 N2 92.8(5) . 1_556 ?
N4 Fe03 N6 177.7(6) . 1_455 ?
N5 Fe03 N1 87.7(5) 1_545 . ?
N5 Fe03 N2 90.7(5) 1_545 1_556 ?
N5 Fe03 N3 176.0(5) 1_545 . ?
N5 Fe03 N4 89.9(6) 1_545 . ?
N5 Fe03 N6 92.3(6) 1_545 1_455 ?
N6 Fe03 N1 90.5(5) 1_455 . ?
N6 Fe03 N2 87.2(5) 1_455 1_556 ?
C1 N1 Fe03 122.0(12) . . ?
C5 N1 Fe03 121.9(12) . . ?
C5 N1 C1 115.9(15) . . ?
C12 N2 Fe03 121.6(12) . 1_554 ?
C13 N2 Fe03 122.7(12) . 1_554 ?
C13 N2 C12 115.6(15) . . ?
C15 N3 Fe03 174.6(16) . . ?
C17 N4 Fe03 169.0(14) . . ?
C16 N5 Fe03 172.8(15) . 1_565 ?
C18 N6 Fe03 164.5(16) . 1_655 ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(17) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(19) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 116.8(17) . . ?
C2 C3 C6 122.6(19) . . ?
C4 C3 C6 120.6(19) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 119(2) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 124.2(19) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 C3 175(3) . . ?
C6 C7 C8 178(3) . . ?
C9 C8 C7 173(2) . . ?
C8 C9 C10 174(2) . . ?
C11 C10 C9 120.1(18) . . ?
C11 C10 C14 120.2(15) . . ?
C14 C10 C9 119.6(16) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(17) . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 122.1(18) . . ?
N2 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N2 C13 H13 117.2 . . ?
N2 C13 C14 125.7(18) . . ?
C14 C13 H13 117.2 . . ?
C10 C14 H14 121.5 . . ?
C13 C14 C10 117.0(17) . . ?
C13 C14 H14 121.5 . . ?
N3 C15 Au01 175.4(18) . . ?
N5 C16 Au01 175.2(17) . . ?
N4 C17 Au02 175.1(16) . . ?
N6 C18 Au02 177(2) . . ?
C20 C19 H19 118.4 . . ?
C24 C19 H19 118.4 . . ?
C24 C19 C20 123(3) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 119(3) . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 110(3) . . ?
C22 C21 C25 122(3) . . ?
C25 C21 C20 129(3) . . ?
C21 C22 C23 125(3) . . ?
C28 C22 C21 119(3) . . ?
C28 C22 C23 117(3) . . ?
C24 C23 C22 113(3) . . ?
C31 C23 C22 115(3) . . ?
C31 C23 C24 132(3) . . ?
C19 C24 C23 129(4) . . ?
C19 C24 H24 115.3 . . ?
C23 C24 H24 115.3 . . ?
C21 C25 H25 120.7 . . ?
C26 C25 C21 119(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121(3) . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 117(3) . . ?
C32 C27 C26 122(3) . . ?
C32 C27 C28 121(3) . . ?
C22 C28 C27 123(3) . . ?
C22 C28 C29 122(3) . . ?
C27 C28 C29 115(3) . . ?
C28 C29 C30 113(3) . . ?
C34 C29 C28 120(3) . . ?
C34 C29 C30 127(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 121(3) . . ?
C31 C30 H30 119.6 . . ?
C23 C31 H31 113.8 . . ?
C30 C31 C23 132(4) . . ?
C30 C31 H31 113.8 . . ?
C27 C32 H32 119.1 . . ?
C27 C32 C33 122(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 123.0 . . ?
C34 C33 C32 114(3) . . ?
C34 C33 H33 123.0 . . ?
C29 C34 C33 128(3) . . ?
C29 C34 H34 116.2 . . ?
C33 C34 H34 116.2 . . ?
C36 C35 H35 114.9 . . ?
C36 C35 C40 130(5) . . ?
C40 C35 H35 114.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 123.5 . . ?
C38 C37 C36 113(4) . . ?
C38 C37 H37 123.5 . . ?
C37 C38 C39 126(3) . . ?
C37 C38 C41 107(2) . . ?
C39 C38 C41 125.3(19) . . ?
C38 C39 C40 123(2) . . ?
C39 C39 C38 131.3(11) 2_668 . ?
C39 C39 C40 105.9(18) 2_668 . ?
C35 C40 C39 108(3) . . ?
C42 C40 C35 133(3) 2_668 . ?
C42 C40 C39 120(3) 2_668 . ?
C38 C41 H41 129.3 . . ?
C38 C41 C42 101(3) . . ?
C42 C41 H41 129.3 . . ?
C40 C42 C41 135(4) 2_668 . ?
C40 C42 H42 112.5 2_668 . ?
C41 C42 H42 112.5 . . ?

_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.792



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_cbm335_100
_database_code_depnum_ccdc_archive 'CCDC 1965273'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL MURGUI'
;University of Valencia
Spain
;
# Added during the CSD deposition process: Tuesday 12 November 2019 03:07 PM
# end Validation Reply Form


_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_cbm335_100          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used. Therefore several reflections were probably stopped by the beam stop. Nevertheless, this has not represented a problem to obtain good quality structural data.  
;
# publcif _publ_body_element loop end
_audit_creation_date             2019-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Ag2 Fe N6, C16 H10'
_chemical_formula_sum            'C34 H18 Ag2 Fe N6'
_chemical_formula_weight         782.13
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4725(5)
_cell_length_b                   10.4766(5)
_cell_length_c                   16.4736(8)
_cell_angle_alpha                93.637(4)
_cell_angle_beta                 100.867(4)
_cell_angle_gamma                97.191(4)
_cell_volume                     1754.01(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6604
_cell_measurement_temperature    104(3)
_cell_measurement_theta_max      27.6150
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19947
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.073
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  55.00   1.00    7.50    --  -14.97  77.00-180.00  100
  2  ω    -45.00  55.00   1.00    7.50    --  -14.97  77.00 -60.00  100
  3  ω    -14.00  86.00   1.00    7.50    --   15.83  77.00 -60.00  100
  4  ω    -14.00  86.00   1.00    7.50    --   15.83  77.00-120.00  100
  5  ω    -14.00  86.00   1.00    7.50    --   15.83  77.00  90.00  100
  6  ω    -14.00  66.00   1.00    7.50    --   15.83  77.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0289029000
_diffrn_orient_matrix_UB_12      -0.0460694000
_diffrn_orient_matrix_UB_13      -0.0213224000
_diffrn_orient_matrix_UB_21      0.0401610000
_diffrn_orient_matrix_UB_22      -0.0107200000
_diffrn_orient_matrix_UB_23      0.0380140000
_diffrn_orient_matrix_UB_31      -0.0490212000
_diffrn_orient_matrix_UB_32      -0.0495670000
_diffrn_orient_matrix_UB_33      0.0061612000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5746
_reflns_number_total             7161
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.517
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.056
_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)+(0.1024P)²+25.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C41-C38
 1.39 with sigma of 0.02
 C39-C39_$1
 1.39 with sigma of 0.02
 C38-C41
 1.39 with sigma of 0.02
 C40-C42_$1
 1.34 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C40) = Uiso(C35) = Uiso(C36) = Uiso(C37) = Uiso(C38) = Uiso(C39) =
Uiso(C41) = Uiso(C42)
Uiso(C42) = Uiso(C41) = Uiso(C38)
Uanis(C33) = Uanis(C34) = Uanis(C32) = Uanis(C27) = Uanis(C28) = Uanis(C29) =
Uanis(C30) = Uanis(C31) = Uanis(C23) = Uanis(C22) = Uanis(C26) = Uanis(C25) =
Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C24)
4. Others
 Fixed Sof: C19(0.75) H19(0.75) C20(0.75) H20(0.75) C21(0.75) C22(0.75)
 C23(0.75) C24(0.75) H24(0.75) C25(0.75) H25(0.75) C26(0.75) H26(0.75)
 C27(0.75) C28(0.75) C29(0.75) C30(0.75) H30(0.75) C31(0.75) H31(0.75)
 C32(0.75) H32(0.75) C33(0.75) H33(0.75) C34(0.75) H34(0.75) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) C39(0.5) C40(0.5) C41(0.5)
 H41(0.5) C42(0.5) H42(0.5)
 Fixed X: C41(0.35204) C42(0.38242)
 Fixed Y: C41(0.30196) C42(0.37663)
 Fixed Z: C41(0.40967) C42(0.35101)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42)
5.b Fitted hexagon refined as free rotating group:
 C35(C36,C37,C38,C39,C40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.17799(6) 0.22255(6) 0.91531(4) 0.0319(2) Uani 1 1 d . . . . .
Ag2 Ag 0.67489(6) 0.72024(6) 0.90427(4) 0.0284(2) Uani 1 1 d . . . . .
Fe1 Fe 0.67455(9) 0.22045(9) 0.90778(6) 0.0163(2) Uani 1 1 d . . . . .
N1 N 0.6653(6) 0.2106(6) 0.7786(4) 0.0266(14) Uani 1 1 d . . . . .
N2 N 0.6794(6) 0.2248(6) 0.0375(4) 0.0242(13) Uani 1 1 d . . . . .
N3 N 0.6914(6) 0.4172(7) 0.9116(4) 0.0248(14) Uani 1 1 d . . . . .
N4 N 0.8748(7) 0.2272(6) 0.9250(4) 0.0251(14) Uani 1 1 d . . . . .
N5 N 0.6592(6) 0.0230(7) 0.8997(4) 0.0251(14) Uani 1 1 d . . . . .
N6 N 0.4741(7) 0.2154(6) 0.8921(4) 0.0268(14) Uani 1 1 d . . . . .
C1 C 0.7373(8) 0.2999(8) 0.7438(5) 0.0283(17) Uani 1 1 d . . . . .
H1 H 0.792009 0.366251 0.778482 0.034 Uiso 1 1 calc R . . . .
C2 C 0.7340(8) 0.2978(8) 0.6600(6) 0.0324(18) Uani 1 1 d . . . . .
H2 H 0.784809 0.362461 0.639330 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6553(9) 0.1999(9) 0.6061(5) 0.0353(19) Uani 1 1 d . . . . .
C4 C 0.5805(10) 0.1059(9) 0.6424(6) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.525680 0.038181 0.609056 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5886(9) 0.1144(9) 0.7268(6) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.539080 0.050914 0.749235 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6473(10) 0.1939(10) 0.5196(6) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.6451(9) 0.1972(9) 0.4452(6) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.6449(9) 0.2012(9) 0.3623(6) 0.0347(19) Uani 1 1 d . . . . .
C9 C 0.6511(8) 0.2097(8) 0.2907(5) 0.0317(18) Uani 1 1 d . . . . .
C10 C 0.6625(7) 0.2172(8) 0.2060(5) 0.0269(16) Uani 1 1 d . . . . .
C11 C 0.6347(8) 0.3239(8) 0.1627(5) 0.0294(17) Uani 1 1 d . . . . .
H11 H 0.610294 0.395174 0.189301 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6436(8) 0.3230(8) 0.0805(5) 0.0280(17) Uani 1 1 d . . . . .
H12 H 0.623570 0.394910 0.052928 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7096(9) 0.1240(8) 0.0804(5) 0.0346(19) Uani 1 1 d . . . . .
H13 H 0.737914 0.055756 0.053036 0.041 Uiso 1 1 calc R . . . .
C14 C 0.7012(10) 0.1153(9) 0.1627(6) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.721261 0.042107 0.188785 0.047 Uiso 1 1 calc R . . . .
C15 C 0.6881(7) 0.5253(8) 0.9094(5) 0.0262(16) Uani 1 1 d . . . . .
C16 C 0.6609(8) -0.0860(8) 0.8981(5) 0.0254(16) Uani 1 1 d . . . . .
C17 C 0.9841(9) 0.2258(8) 0.9261(5) 0.0298(17) Uani 1 1 d . . . . .
C18 C 0.3665(8) 0.2182(8) 0.8961(5) 0.0290(17) Uani 1 1 d . . . . .
C19 C 0.9328(11) 1.0320(13) 0.6905(8) 0.0391(7) Uani 0.75 1 d . . P . .
H19 H 0.911450 1.115329 0.687349 0.047 Uiso 0.75 1 calc R . P . .
C20 C 0.9695(11) 0.9677(12) 0.6158(8) 0.0391(7) Uani 0.75 1 d . . P . .
H20 H 0.973783 1.009204 0.567885 0.047 Uiso 0.75 1 calc R . P . .
C21 C 0.9975(11) 0.8380(12) 0.6233(8) 0.0391(7) Uani 0.75 1 d . . P . .
C22 C 0.9906(11) 0.7853(12) 0.6991(8) 0.0391(7) Uani 0.75 1 d . . P . .
C23 C 0.9573(11) 0.8591(12) 0.7674(8) 0.0391(7) Uani 0.75 1 d . . P . .
C24 C 0.9292(11) 0.9829(12) 0.7537(8) 0.0391(7) Uani 0.75 1 d . . P . .
H24 H 0.906085 1.030967 0.796698 0.047 Uiso 0.75 1 calc R . P . .
C25 C 1.0304(11) 0.7606(12) 0.5570(8) 0.0391(7) Uani 0.75 1 d . . P . .
H25 H 1.031539 0.793617 0.506057 0.047 Uiso 0.75 1 calc R . P . .
C26 C 1.0592(11) 0.6419(12) 0.5682(8) 0.0391(7) Uani 0.75 1 d . . P . .
H26 H 1.081550 0.593557 0.524968 0.047 Uiso 0.75 1 calc R . P . .
C27 C 1.0564(11) 0.5870(13) 0.6457(8) 0.0391(7) Uani 0.75 1 d . . P . .
C28 C 1.0196(11) 0.6600(12) 0.7084(8) 0.0391(7) Uani 0.75 1 d . . P . .
C29 C 1.0187(11) 0.6073(12) 0.7881(8) 0.0391(7) Uani 0.75 1 d . . P . .
C30 C 0.9853(11) 0.6881(12) 0.8534(8) 0.0391(7) Uani 0.75 1 d . . P . .
H30 H 0.984509 0.655689 0.904581 0.047 Uiso 0.75 1 calc R . P . .
C31 C 0.9577(11) 0.7986(12) 0.8441(8) 0.0391(7) Uani 0.75 1 d . . P . .
H31 H 0.936262 0.844914 0.888490 0.047 Uiso 0.75 1 calc R . P . .
C32 C 1.0910(11) 0.4650(12) 0.6598(8) 0.0391(7) Uani 0.75 1 d . . P . .
H32 H 1.115116 0.415722 0.617719 0.047 Uiso 0.75 1 calc R . P . .
C33 C 1.0897(11) 0.4164(13) 0.7360(8) 0.0391(7) Uani 0.75 1 d . . P . .
H33 H 1.114075 0.335247 0.744700 0.047 Uiso 0.75 1 calc R . P . .
C34 C 1.0537(11) 0.4853(12) 0.7975(8) 0.0391(7) Uani 0.75 1 d . . P . .
H34 H 1.052284 0.449908 0.847702 0.047 Uiso 0.75 1 calc R . P . .
C35 C 0.459(2) 0.432(2) 0.6685(6) 0.094(4) Uiso 0.5 1 d . . P . .
H35 H 0.483435 0.455720 0.725267 0.113 Uiso 0.5 1 calc R . P . .
C36 C 0.369(2) 0.3229(18) 0.6388(11) 0.094(4) Uiso 0.5 1 d G . P . .
H36 H 0.332549 0.273097 0.675719 0.113 Uiso 0.5 1 calc R . P . .
C37 C 0.3328(19) 0.2880(15) 0.5540(12) 0.094(4) Uiso 0.5 1 d G . P . .
H37 H 0.272267 0.214815 0.534089 0.113 Uiso 0.5 1 calc R . P . .
C38 C 0.387(2) 0.363(2) 0.4988(6) 0.094(4) Uiso 0.5 1 d DG . P . .
C39 C 0.477(2) 0.4719(19) 0.5285(9) 0.094(4) Uiso 0.5 1 d DG . P . .
C40 C 0.5136(19) 0.5069(16) 0.6133(11) 0.094(4) Uiso 0.5 1 d DG . P . .
C41 C 0.352040 0.301961 0.409669 0.094(4) Uiso 0.5 1 d D . P . .
H41 H 0.311449 0.217068 0.396487 0.113 Uiso 0.5 1 calc R . P . .
C42 C 0.382420 0.376629 0.351010 0.094(4) Uiso 0.5 1 d D . P . .
H42 H 0.344680 0.359735 0.294937 0.113 Uiso 0.5 1 calc R . P . .


_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
Ag1 Ag2 3.0632(9) 2_667 ?
Ag1 C17 2.075(9) 1_455 ?
Ag1 C18 2.064(9) . ?
Ag2 C15 2.070(8) . ?
Ag2 C16 2.061(8) 1_565 ?
Fe1 N1 2.108(7) . ?
Fe1 N2 2.126(7) 1_556 ?
Fe1 N3 2.042(7) . ?
Fe1 N4 2.054(7) . ?
Fe1 N5 2.049(7) . ?
Fe1 N6 2.059(7) . ?
N1 C1 1.351(10) . ?
N1 C5 1.349(11) . ?
N2 C12 1.344(10) . ?
N2 C13 1.345(10) . ?
N3 C15 1.140(11) . ?
N4 C17 1.144(11) . ?
N5 C16 1.143(11) . ?
N6 C18 1.145(11) . ?
C1 C2 1.374(12) . ?
C2 C3 1.385(12) . ?
C3 C4 1.413(12) . ?
C3 C6 1.408(13) . ?
C4 C5 1.373(13) . ?
C6 C7 1.225(13) . ?
C7 C8 1.369(13) . ?
C8 C9 1.201(12) . ?
C9 C10 1.429(12) . ?
C10 C11 1.395(12) . ?
C10 C14 1.390(12) . ?
C11 C12 1.373(12) . ?
C13 C14 1.382(13) . ?
C19 C20 1.501(18) . ?
C19 C24 1.195(18) . ?
C20 C21 1.433(18) . ?
C21 C22 1.409(19) . ?
C21 C25 1.437(18) . ?
C22 C23 1.446(18) . ?
C22 C28 1.395(18) . ?
C23 C24 1.388(18) . ?
C23 C31 1.448(18) . ?
C25 C26 1.332(18) . ?
C26 C27 1.436(19) . ?
C27 C28 1.387(18) . ?
C27 C32 1.393(18) . ?
C28 C29 1.456(19) . ?
C29 C30 1.448(18) . ?
C29 C34 1.384(18) . ?
C30 C31 1.240(18) . ?
C32 C33 1.385(18) . ?
C33 C34 1.345(18) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 C41 1.521(10) . ?
C39 C39 1.271(16) 2_666 ?
C39 C40 1.3900 . ?
C40 C42 1.535(11) 2_666 ?
C41 C42 1.34031(6) . ?

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
C17 Ag1 Ag2 102.4(2) 1_455 2_667 ?
C18 Ag1 Ag2 81.4(2) . 2_667 ?
C18 Ag1 C17 176.2(3) . 1_455 ?
C15 Ag2 Ag1 90.9(2) . 2_667 ?
C16 Ag2 Ag1 89.6(2) 1_565 2_667 ?
C16 Ag2 C15 179.5(3) 1_565 . ?
N1 Fe1 N2 178.1(2) . 1_556 ?
N3 Fe1 N1 89.8(3) . . ?
N3 Fe1 N2 91.7(3) . 1_556 ?
N3 Fe1 N4 91.1(3) . . ?
N3 Fe1 N5 177.9(2) . . ?
N3 Fe1 N6 88.4(3) . . ?
N4 Fe1 N1 89.1(3) . . ?
N4 Fe1 N2 92.0(2) . 1_556 ?
N4 Fe1 N6 179.2(3) . . ?
N5 Fe1 N1 88.2(2) . . ?
N5 Fe1 N2 90.3(2) . 1_556 ?
N5 Fe1 N4 88.3(3) . . ?
N5 Fe1 N6 92.2(3) . . ?
N6 Fe1 N1 91.6(3) . . ?
N6 Fe1 N2 87.3(2) . 1_556 ?
C1 N1 Fe1 121.5(5) . . ?
C5 N1 Fe1 121.7(6) . . ?
C5 N1 C1 116.8(7) . . ?
C12 N2 Fe1 122.6(5) . 1_554 ?
C12 N2 C13 115.8(7) . . ?
C13 N2 Fe1 121.4(6) . 1_554 ?
C15 N3 Fe1 173.1(6) . . ?
C17 N4 Fe1 172.8(6) . . ?
C16 N5 Fe1 174.6(6) . . ?
C18 N6 Fe1 169.5(6) . . ?
N1 C1 C2 123.5(8) . . ?
C1 C2 C3 120.2(8) . . ?
C2 C3 C4 116.3(8) . . ?
C2 C3 C6 122.5(8) . . ?
C6 C3 C4 121.1(8) . . ?
C5 C4 C3 120.2(8) . . ?
N1 C5 C4 122.9(8) . . ?
C7 C6 C3 175.6(10) . . ?
C6 C7 C8 179.0(10) . . ?
C9 C8 C7 176.3(9) . . ?
C8 C9 C10 177.9(10) . . ?
C11 C10 C9 122.7(8) . . ?
C14 C10 C9 120.3(8) . . ?
C14 C10 C11 117.0(8) . . ?
C12 C11 C10 119.7(8) . . ?
N2 C12 C11 124.1(8) . . ?
N2 C13 C14 124.2(8) . . ?
C13 C14 C10 119.3(8) . . ?
N3 C15 Ag2 178.0(7) . . ?
N5 C16 Ag2 175.3(7) . 1_545 ?
N4 C17 Ag1 174.4(7) . 1_655 ?
N6 C18 Ag1 174.6(7) . . ?
C24 C19 C20 124.1(13) . . ?
C21 C20 C19 115.4(12) . . ?
C20 C21 C25 123.0(12) . . ?
C22 C21 C20 117.6(12) . . ?
C22 C21 C25 119.4(12) . . ?
C21 C22 C23 121.5(12) . . ?
C28 C22 C21 118.7(12) . . ?
C28 C22 C23 119.8(12) . . ?
C22 C23 C31 117.5(12) . . ?
C24 C23 C22 116.7(12) . . ?
C24 C23 C31 125.8(12) . . ?
C19 C24 C23 124.6(14) . . ?
C26 C25 C21 120.5(13) . . ?
C25 C26 C27 121.3(13) . . ?
C28 C27 C26 118.2(12) . . ?
C28 C27 C32 119.5(13) . . ?
C32 C27 C26 122.3(12) . . ?
C22 C28 C29 118.9(12) . . ?
C27 C28 C22 121.9(13) . . ?
C27 C28 C29 119.1(12) . . ?
C30 C29 C28 117.7(12) . . ?
C34 C29 C28 118.1(12) . . ?
C34 C29 C30 124.1(12) . . ?
C31 C30 C29 122.9(14) . . ?
C30 C31 C23 123.2(13) . . ?
C33 C32 C27 120.6(13) . . ?
C34 C33 C32 120.7(13) . . ?
C33 C34 C29 121.8(13) . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C41 113.5(14) . . ?
C39 C38 C41 126.0(14) . . ?
C39 C39 C38 113(3) 2_666 . ?
C39 C39 C40 127(3) 2_666 . ?
C40 C39 C38 120.0 . . ?
C35 C40 C42 118.2(13) . 2_666 ?
C39 C40 C35 120.0 . . ?
C39 C40 C42 121.7(13) . 2_666 ?
C42 C41 C38 116.9(8) . . ?
C41 C42 C40 112.5(5) . 2_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 1.731
_oxdiff_exptl_absorpt_empirical_full_min 0.503



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_cbm335_250
_database_code_depnum_ccdc_archive 'CCDC 1965275'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL MURGUI'
;University of Valencia
Spain
;
_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_cbm335_250          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C37 Check
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation/disorder os this C atom in the structure.
;
_vrf_PLAT242_cbm335_250          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C36 Check
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation/disorder os this C atom in the structure.
;
_vrf_PLAT242_cbm335_250_2        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C39 Check
RESPONSE: This residual non-assigned electronic density is maybe due to a strong agitation/disorder os this C atom in the structure.
;
_vrf_PLAT910_cbm335_250          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used. Therefore several reflections were probably stopped by the beam stop. Nevertheless, this has not represented a problem to obtain good quality structural data.  
;
# Added during the CSD deposition process: Tuesday 12 November 2019 03:07 PM
# end Validation Reply Form

# publcif _publ_body_element loop end
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_publcif_funding_html            
;

;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Ag2 Fe N6, 1.5(C16 H10)'
_chemical_formula_sum            'C42 H23 Ag2 Fe N6'
_chemical_formula_weight         883.25
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6198(6)
_cell_length_b                   10.6201(6)
_cell_length_c                   16.6476(9)
_cell_angle_alpha                101.223(5)
_cell_angle_beta                 93.765(5)
_cell_angle_gamma                96.999(5)
_cell_volume                     1820.22(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    249.95(10)
_cell_measurement_theta_max      26.1920
_cell_measurement_theta_min      3.7390
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13228
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  39.00   1.00    5.00    --   15.83 -38.00 -30.00   96
  2  ω    -20.00  22.00   1.00    5.00    --  -14.97 -99.00 -90.00   42
  3  ω    -16.00  18.00   1.00    5.00    --  -14.97 -99.00 120.00   34
  4  ω     35.00  76.00   1.00    5.00    --   15.83-178.00   0.00   41
  5  ω    -37.00  29.00   1.00    5.00    --   15.83 -57.00-150.00   66
  6  ω     -8.00  77.00   1.00    5.00    --   15.83  38.00 150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0457251000
_diffrn_orient_matrix_UB_12      -0.0303842000
_diffrn_orient_matrix_UB_13      0.0194611000
_diffrn_orient_matrix_UB_21      0.0099322000
_diffrn_orient_matrix_UB_22      -0.0372019000
_diffrn_orient_matrix_UB_23      -0.0387426000
_diffrn_orient_matrix_UB_31      0.0487573000
_diffrn_orient_matrix_UB_32      0.0491788000
_diffrn_orient_matrix_UB_33      -0.0048084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5179
_reflns_number_total             7225
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.039
_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)+(0.0742P)²+10.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.045) H2(0.048) H4(0.068) H5(0.052) H11(0.05) H12(0.045)
 H13(0.049) H14(0.053) H19(0.107) H20(0.107) H24(0.107) H25(0.107) H26(0.107)
 H30(0.107) H31(0.107) H32(0.107) H33(0.107) H34(0.107) H36(0.218) H35(0.244)
 H37(0.346) H41(0.266) H42(0.183)
 Fixed X: H1(0.634831) H2(0.640169) H4(0.963269) H5(0.950083) H11(0.602815)
 H12(0.603534) H13(0.946794) H14(0.958825) H19(1.109335) H20(1.014878)
 H24(1.022384) H25(0.796218) H26(0.600924) H30(0.649114) H31(0.835309)
 H32(0.418791) H33(0.340945) H34(0.449645) H36(0.320052) H35(0.501775)
 H37(0.235162) C41(0.318311) H41(0.253751) C42(0.6335) H42(0.673667)
 Fixed Y: H1(0.711144) H2(0.717658) H4(0.963919) H5(0.951615) H11(0.881132)
 H12(0.865483) H13(0.777122) H14(0.793827) H19(0.421464) H20(0.476515)
 H24(0.416279) H25(0.533748) H26(0.583546) H30(0.485024) H31(0.443279)
 H32(0.616995) H33(0.602906) H34(0.548219) H36(0.873168) H35(1.025378)
 H37(0.78837) C41(0.830729) H41(0.760667) C42(1.124201) H42(1.155732)
 Fixed Z: H1(0.226945) H2(0.36553) H4(0.395967) H5(0.256912) H11(0.806576)
 H12(0.942302) H13(0.945526) H14(0.811359) H19(0.692164) H20(0.576191)
 H24(0.802547) H25(0.511398) H26(0.527012) H30(0.899252) H31(0.888259)
 H32(0.617098) H33(0.742611) H34(0.841413) H36(0.702541) H35(0.728706)
 H37(0.568144) C41(0.4407) H41(0.431669) C42(0.618601) H42(0.671279)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.77443(7) 0.32006(5) 0.08567(4) 0.0472(2) Uani 1 1 d . . . . .
Ag2 Ag 0.27954(5) 0.82396(6) 0.09580(4) 0.0460(2) Uani 1 1 d . . . . .
Fe1 Fe 0.77923(8) 0.82364(8) 0.09260(5) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.7903(6) 0.8319(5) 0.2276(3) 0.0315(13) Uani 1 1 d . . . . .
N2 N 0.7756(6) 0.8219(5) 0.9576(3) 0.0304(12) Uani 1 1 d . . . . .
N3 N 0.5753(6) 0.8058(6) 0.0878(3) 0.0345(13) Uani 1 1 d . . . . .
N4 N 0.7714(6) 0.6156(5) 0.0738(3) 0.0344(13) Uani 1 1 d . . . . .
N5 N -0.0174(5) 0.8398(6) 0.1021(3) 0.0321(13) Uani 1 1 d . . . . .
N6 N 0.7841(6) 0.0317(5) 0.1117(4) 0.0368(14) Uani 1 1 d . . . . .
C1 C 0.7014(7) 0.7635(7) 0.2614(4) 0.0377(17) Uani 1 1 d . . . . .
H1 H 0.634831 0.711144 0.226945 0.045 Uiso 1 1 calc R . . . .
C2 C 0.7038(8) 0.7670(7) 0.3448(4) 0.0401(18) Uani 1 1 d . . . . .
H2 H 0.640169 0.717658 0.365530 0.048 Uiso 1 1 calc R . . . .
C3 C 0.8004(9) 0.8436(8) 0.3967(4) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.8949(9) 0.9127(9) 0.3626(5) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.963269 0.963919 0.395967 0.068 Uiso 1 1 calc R . . . .
C5 C 0.8863(8) 0.9045(8) 0.2790(4) 0.0433(19) Uani 1 1 d . . . . .
H5 H 0.950083 0.951615 0.256912 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8057(9) 0.8523(8) 0.4836(5) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.8009(9) 0.8557(9) 0.5561(5) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.7968(9) 0.8560(8) 0.6386(5) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.7883(9) 0.8505(8) 0.7086(4) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.7828(8) 0.8399(7) 0.7931(4) 0.0385(18) Uani 1 1 d . . . . .
C11 C 0.6746(8) 0.8609(7) 0.8337(4) 0.0417(18) Uani 1 1 d . . . . .
H11 H 0.602815 0.881132 0.806576 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6761(7) 0.8510(7) 0.9154(4) 0.0374(16) Uani 1 1 d . . . . .
H12 H 0.603534 0.865483 0.942302 0.045 Uiso 1 1 calc R . . . .
C13 C 0.8772(7) 0.7998(8) 0.9175(4) 0.0405(17) Uani 1 1 d . . . . .
H13 H 0.946794 0.777122 0.945526 0.049 Uiso 1 1 calc R . . . .
C14 C 0.8849(8) 0.8088(8) 0.8365(4) 0.0445(19) Uani 1 1 d . . . . .
H14 H 0.958825 0.793827 0.811359 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4713(7) 0.8114(7) 0.0906(4) 0.0383(17) Uani 1 1 d . . . . .
C16 C 0.0888(7) 0.8358(7) 0.1023(4) 0.0348(16) Uani 1 1 d . . . . .
C17 C 0.7714(8) 0.5102(7) 0.0738(4) 0.0405(18) Uani 1 1 d . . . . .
C18 C 0.7782(8) 0.1353(7) 0.1058(4) 0.0405(18) Uani 1 1 d . . . . .
C19 C 1.0265(13) 0.4414(11) 0.6935(8) 0.0893(10) Uani 1 1 d . . . . .
H19 H 1.109335 0.421464 0.692164 0.107 Uiso 1 1 calc R . . . .
C20 C 0.9716(13) 0.4731(10) 0.6227(8) 0.0893(10) Uani 1 1 d . . . . .
H20 H 1.014878 0.476515 0.576191 0.107 Uiso 1 1 calc R . . . .
C21 C 0.8388(13) 0.5008(11) 0.6281(8) 0.0893(10) Uani 1 1 d . . . . .
C22 C 0.7845(13) 0.4944(11) 0.7009(8) 0.0893(10) Uani 1 1 d . . . . .
C23 C 0.8545(13) 0.4606(11) 0.7731(8) 0.0893(10) Uani 1 1 d . . . . .
C24 C 0.9740(13) 0.4373(11) 0.7597(8) 0.0893(10) Uani 1 1 d . . . . .
H24 H 1.022384 0.416279 0.802547 0.107 Uiso 1 1 calc R . . . .
C25 C 0.7623(13) 0.5329(11) 0.5614(8) 0.0893(10) Uani 1 1 d . . . . .
H25 H 0.796218 0.533748 0.511398 0.107 Uiso 1 1 calc R . . . .
C26 C 0.6466(13) 0.5605(11) 0.5703(8) 0.0893(10) Uani 1 1 d . . . . .
H26 H 0.600924 0.583546 0.527012 0.107 Uiso 1 1 calc R . . . .
C27 C 0.5894(13) 0.5561(11) 0.6447(8) 0.0893(10) Uani 1 1 d . . . . .
C28 C 0.6599(13) 0.5223(11) 0.7093(8) 0.0893(10) Uani 1 1 d . . . . .
C29 C 0.6048(14) 0.5178(11) 0.7871(8) 0.0893(10) Uani 1 1 d . . . . .
C30 C 0.6825(13) 0.4870(11) 0.8492(8) 0.0893(10) Uani 1 1 d . . . . .
H30 H 0.649114 0.485024 0.899252 0.107 Uiso 1 1 calc R . . . .
C31 C 0.7919(13) 0.4623(11) 0.8427(8) 0.0893(10) Uani 1 1 d . . . . .
H31 H 0.835309 0.443279 0.888259 0.107 Uiso 1 1 calc R . . . .
C32 C 0.4675(13) 0.5904(11) 0.6576(8) 0.0893(10) Uani 1 1 d . . . . .
H32 H 0.418791 0.616995 0.617098 0.107 Uiso 1 1 calc R . . . .
C33 C 0.4224(13) 0.5828(11) 0.7339(8) 0.0893(10) Uani 1 1 d . . . . .
H33 H 0.340945 0.602906 0.742611 0.107 Uiso 1 1 calc R . . . .
C34 C 0.4868(13) 0.5499(11) 0.7925(8) 0.0893(10) Uani 1 1 d . . . . .
H34 H 0.449645 0.548219 0.841413 0.107 Uiso 1 1 calc R . . . .
C36 C 0.3589(17) 0.9002(16) 0.6592(9) 0.182(8) Uiso 1 1 d . . . . .
H36 H 0.320052 0.873168 0.702541 0.218 Uiso 1 1 calc R . . . .
C35 C 0.4677(17) 0.9914(16) 0.6748(6) 0.203(10) Uiso 1 1 d G . . . .
H35 H 0.501775 1.025378 0.728706 0.244 Uiso 1 1 calc R . . . .
C40 C 0.5258(12) 1.0318(13) 0.6100(10) 0.179(8) Uiso 1 1 d G . . . .
C39 C 0.4749(14) 0.9810(14) 0.5295(8) 0.120(5) Uiso 1 1 d G . . . .
C38 C 0.3660(15) 0.8898(15) 0.5138(7) 0.176(8) Uiso 1 1 d G . . . .
C37 C 0.3080(12) 0.8494(14) 0.5786(12) 0.289(16) Uiso 1 1 d G . . . .
H37 H 0.235162 0.788370 0.568144 0.346 Uiso 1 1 calc R . . . .
C41 C 0.318311 0.830729 0.440700 0.222(11) Uiso 1 1 d . . . . .
H41 H 0.253751 0.760667 0.431669 0.266 Uiso 1 1 calc R . . . .
C42 C 0.633500 1.124201 0.618601 0.153(7) Uiso 1 1 d . . . . .
H42 H 0.673667 1.155732 0.671279 0.183 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
Ag1 Ag2 3.0912(9) 2_665 ?
Ag1 C17 2.070(7) . ?
Ag1 C18 2.058(7) . ?
Ag2 C15 2.063(8) . ?
Ag2 C16 2.053(7) . ?
Fe1 N1 2.226(5) . ?
Fe1 N2 2.242(5) 1_554 ?
Fe1 N3 2.146(6) . ?
Fe1 N4 2.161(5) . ?
Fe1 N5 2.138(6) 1_655 ?
Fe1 N6 2.164(6) 1_565 ?
N1 C1 1.341(8) . ?
N1 C5 1.343(9) . ?
N2 C12 1.332(9) . ?
N2 C13 1.326(9) . ?
N3 C15 1.117(9) . ?
N4 C17 1.119(9) . ?
N5 C16 1.134(9) . ?
N6 C18 1.132(9) . ?
C1 C2 1.380(9) . ?
C2 C3 1.366(11) . ?
C3 C4 1.388(11) . ?
C3 C6 1.429(10) . ?
C4 C5 1.374(10) . ?
C6 C7 1.206(10) . ?
C7 C8 1.375(10) . ?
C8 C9 1.186(10) . ?
C9 C10 1.438(9) . ?
C10 C11 1.390(11) . ?
C10 C14 1.372(11) . ?
C11 C12 1.383(10) . ?
C13 C14 1.377(9) . ?
C19 C20 1.398(17) . ?
C19 C24 1.273(16) . ?
C20 C21 1.481(17) . ?
C21 C22 1.385(17) . ?
C21 C25 1.450(17) . ?
C22 C23 1.498(18) . ?
C22 C28 1.401(17) . ?
C23 C24 1.346(17) . ?
C23 C31 1.371(16) . ?
C25 C26 1.309(16) . ?
C26 C27 1.423(17) . ?
C27 C28 1.398(17) . ?
C27 C32 1.406(17) . ?
C28 C29 1.463(17) . ?
C29 C30 1.393(17) . ?
C29 C34 1.342(17) . ?
C30 C31 1.229(16) . ?
C32 C33 1.400(16) . ?
C33 C34 1.283(16) . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 C40 1.3900 . ?
C40 C39 1.3900 . ?
C40 C42 1.394(11) . ?
C39 C39 1.257(19) 2_676 ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C38 C41 1.294(11) . ?
C41 C42 1.28691(6) 2_676 ?

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
C17 Ag1 Ag2 101.0(2) . 2_665 ?
C18 Ag1 Ag2 82.7(2) . 2_665 ?
C18 Ag1 C17 176.2(3) . . ?
C15 Ag2 Ag1 90.3(2) . 2_665 ?
C16 Ag2 Ag1 90.16(19) . 2_665 ?
C16 Ag2 C15 179.3(3) . . ?
N1 Fe1 N2 177.5(2) . 1_554 ?
N3 Fe1 N1 90.2(2) . . ?
N3 Fe1 N2 91.7(2) . 1_554 ?
N3 Fe1 N4 90.6(2) . . ?
N3 Fe1 N6 88.5(2) . 1_565 ?
N4 Fe1 N1 88.6(2) . . ?
N4 Fe1 N2 92.9(2) . 1_554 ?
N4 Fe1 N6 179.2(2) . 1_565 ?
N5 Fe1 N1 87.6(2) 1_655 . ?
N5 Fe1 N2 90.5(2) 1_655 1_554 ?
N5 Fe1 N3 177.8(2) 1_655 . ?
N5 Fe1 N4 88.8(2) 1_655 . ?
N5 Fe1 N6 92.1(2) 1_655 1_565 ?
N6 Fe1 N1 91.2(2) 1_565 . ?
N6 Fe1 N2 87.3(2) 1_565 1_554 ?
C1 N1 Fe1 121.4(5) . . ?
C1 N1 C5 116.8(6) . . ?
C5 N1 Fe1 121.9(4) . . ?
C12 N2 Fe1 122.1(5) . 1_556 ?
C13 N2 Fe1 120.7(5) . 1_556 ?
C13 N2 C12 117.1(6) . . ?
C15 N3 Fe1 171.6(6) . . ?
C17 N4 Fe1 171.8(6) . . ?
C16 N5 Fe1 172.9(6) . 1_455 ?
C18 N6 Fe1 166.4(6) . 1_545 ?
N1 C1 C2 123.2(7) . . ?
C3 C2 C1 119.4(7) . . ?
C2 C3 C4 118.1(7) . . ?
C2 C3 C6 121.5(7) . . ?
C4 C3 C6 120.4(8) . . ?
C5 C4 C3 119.2(7) . . ?
N1 C5 C4 123.2(7) . . ?
C7 C6 C3 175.2(10) . . ?
C6 C7 C8 178.3(11) . . ?
C9 C8 C7 176.4(9) . . ?
C8 C9 C10 177.3(10) . . ?
C11 C10 C9 121.4(8) . . ?
C14 C10 C9 120.8(7) . . ?
C14 C10 C11 117.7(6) . . ?
C12 C11 C10 118.6(7) . . ?
N2 C12 C11 123.6(7) . . ?
N2 C13 C14 123.4(7) . . ?
C10 C14 C13 119.6(7) . . ?
N3 C15 Ag2 179.4(7) . . ?
N5 C16 Ag2 176.8(6) . . ?
N4 C17 Ag1 174.6(6) . . ?
N6 C18 Ag1 175.1(6) . . ?
C24 C19 C20 126.2(15) . . ?
C19 C20 C21 114.2(12) . . ?
C22 C21 C20 117.8(13) . . ?
C22 C21 C25 118.4(13) . . ?
C25 C21 C20 123.7(12) . . ?
C21 C22 C23 122.7(13) . . ?
C21 C22 C28 119.8(13) . . ?
C28 C22 C23 117.4(12) . . ?
C24 C23 C22 113.2(13) . . ?
C24 C23 C31 129.7(14) . . ?
C31 C23 C22 117.1(13) . . ?
C19 C24 C23 125.8(15) . . ?
C26 C25 C21 121.3(13) . . ?
C25 C26 C27 121.3(14) . . ?
C28 C27 C26 118.5(13) . . ?
C28 C27 C32 118.6(13) . . ?
C32 C27 C26 122.8(13) . . ?
C22 C28 C29 119.2(13) . . ?
C27 C28 C22 120.6(13) . . ?
C27 C28 C29 120.2(13) . . ?
C30 C29 C28 116.6(13) . . ?
C34 C29 C28 116.4(13) . . ?
C34 C29 C30 126.8(14) . . ?
C31 C30 C29 124.9(15) . . ?
C30 C31 C23 124.7(15) . . ?
C33 C32 C27 117.2(13) . . ?
C34 C33 C32 124.0(15) . . ?
C33 C34 C29 123.6(14) . . ?
C35 C36 C37 120.0 . . ?
C40 C35 C36 120.0 . . ?
C35 C40 C39 120.0 . . ?
C35 C40 C42 124.9(13) . . ?
C39 C40 C42 115.1(13) . . ?
C39 C39 C40 120(3) 2_676 . ?
C39 C39 C38 120(3) 2_676 . ?
C38 C39 C40 120.0 . . ?
C39 C38 C37 120.0 . . ?
C41 C38 C39 123.8(13) . . ?
C41 C38 C37 116.0(13) . . ?
C38 C37 C36 120.0 . . ?
C42 C41 C38 115.3(8) 2_676 . ?
C41 C42 C40 125.1(7) 2_676 . ?

_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 1.718
_oxdiff_exptl_absorpt_empirical_full_min 0.475
