# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ao335_16dipypyrau_120k_auto
_database_code_depnum_ccdc_archive 'CCDC 2522897'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL-MURGUI'
;University of Valencia
Spain
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 Au2 Fe N6, C7 H8'
_chemical_formula_sum            'C37 H24 Au2 Fe N6'
_chemical_formula_weight         1002.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCNAu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1084(3)
_cell_length_b                   13.3261(2)
_cell_length_c                   15.2744(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.445(2)
_cell_angle_gamma                90
_cell_volume                     3569.41(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13723
_cell_measurement_temperature    119.99(14)
_cell_measurement_theta_max      75.7680
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    18.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.102a (Rigaku Oxford Diffraction, 2023)
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    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.596
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  23.00   0.50    1.50    --  -49.17  62.00-106.00  174
  2  ω     35.00 120.00   0.50    1.50    --   49.17  62.00-106.00  170
  3  ω    -22.00  64.00   0.50    1.50    --   49.17 -62.00 115.00  172
  4  ω   -174.00 -88.00   0.50    4.00    -- -103.00 -62.00 115.00  172
  5  ω   -118.00 -31.00   0.50    4.00    -- -103.00  62.00-106.00  174
  6  ω     32.00 118.00   0.50    4.00    --  103.32 -62.00 115.00  172
  7  ω     89.00 175.00   0.50    4.00    --  103.32  62.00-106.00  172
  8  ω   -118.00 -73.00   0.50    1.50    --  -49.17-125.00-180.00   90
  9  ω   -118.00 -73.00   0.50    1.50    --  -49.17-125.00 -90.00   90
 10  ω   -174.00 -90.00   0.50    4.00    -- -103.00 -57.00-180.00  168
 11  ω   -110.00 -29.00   0.50    4.00    -- -103.00  19.00 120.00  162
 12  ω   -111.00 -34.00   0.50    4.00    -- -103.00 125.00   0.00  154
 13  ω   -111.00 -31.00   0.50    4.00    -- -103.00  38.00 120.00  160
 14  ω     91.00 175.00   0.50    4.00    --  103.32  57.00   0.00  168
 15  ω     91.00 175.00   0.50    4.00    --  103.32  57.00-180.00  168
 16  ω   -120.00 -28.00   0.50    1.50    --  -49.17 -77.00 150.00  184
 17  ω     42.00  71.00   0.50    1.50    --   49.17  38.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464054000
_diffrn_orient_matrix_UB_12      -0.0830473000
_diffrn_orient_matrix_UB_13      -0.0319094000
_diffrn_orient_matrix_UB_21      0.0529203000
_diffrn_orient_matrix_UB_22      -0.0066846000
_diffrn_orient_matrix_UB_23      0.0959390000
_diffrn_orient_matrix_UB_31      -0.0525409000
_diffrn_orient_matrix_UB_32      -0.0801508000
_diffrn_orient_matrix_UB_33      0.0250501000
_diffrn_oxdiff_ac3_digest_hkl    416997640fa0b0bb28affc1fb94adbef090249
_diffrn_oxdiff_digest_hkl        
;
0194aa02bd799fbc9ef3de303ce95419f9cb1e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5998
_reflns_number_total             7257
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.000096(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7257
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.049
_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)+(0.0639P)²+36.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C7
 1.39 with sigma of 0.002
 C7-C6
 1.39 with sigma of 0.002
 N5-C10
 1.39 with sigma of 0.002
 C7-C13
 1.39 with sigma of 0.002
 N5-C12
 1.39 with sigma of 0.002
 C40-C41
 1.39 with sigma of 0.002
 N6-C42
 1.39 with sigma of 0.002
 N6-C48
 1.39 with sigma of 0.002
 C47-N6
 1.39 with sigma of 0.002
3. Others
 Fixed Sof: C5(0.6) H5(0.6) C6(0.6) H6(0.6) C8(0.6) H8(0.6) C9(0.6) H9(0.6)
 C10(0.4) H10(0.4) C11(0.4) H11(0.4) C12(0.4) H12(0.4) C13(0.4) H13(0.4)
 C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5) H24(0.5)
 C25(0.5) H25(0.5) C26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 H31(0.5) H31A(0.5) C32(0.5) C33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
 C36(0.5) C37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) C41(0.5)
 H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5)
 C55(0.5) C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5) H52(0.5) C51(0.5)
 H51(0.5) C50(0.5) H50(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C62(0.25)
 C61(0.25) H61(0.25) C60(0.25) H60(0.25) C59(0.25) H59(0.25) C58(0.25)
 H58(0.25) C57(0.25) H57(0.25) C63(0.25) H63A(0.25) H63B(0.25) H63C(0.25)
 C69(0.25) C68(0.25) H68(0.25) C67(0.25) H67(0.25) C66(0.25) H66(0.25)
 C65(0.25) H65(0.25) C64(0.25) H64(0.25) C70(0.25) H70A(0.25) H70B(0.25)
 H70C(0.25)
 Fixed X: C63(0.475663)
 Fixed Y: C63(0.5785)
 Fixed Z: C63(0.1067)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C31(H31A), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C54(H54), C53(H53),
  C52(H52), C51(H51), C50(H50), C61(H61), C60(H60), C59(H59), C58(H58),
 C57(H57), C68(H68), C67(H67), C66(H66), C65(H65), C64(H64)
4.b Fitted hexagon refined as free rotating group:
 C55(C54,C53,C52,C51,C50), C62(C61,C60,C59,C58,C57), C69(C68,C67,C66,C65,C64)
4.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C)
;
_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 0.10090(2) 0.26075(3) 0.56021(2) 0.03873(13) Uani 1 1 d . . . . .
Au2 Au 0.07055(2) 0.73276(3) 0.03015(3) 0.04084(14) Uani 1 1 d . . . . .
Fe1 Fe 0.08856(6) 0.50130(9) 0.29846(8) 0.0307(3) Uani 1 1 d . . . . .
N1 N 0.1035(4) 0.4080(6) 0.4009(5) 0.0421(17) Uani 1 1 d . . . . .
N2 N 0.0729(4) 0.5933(6) 0.1957(5) 0.0440(17) Uani 1 1 d . . . . .
N3 N 0.0845(4) 0.6134(6) 0.3807(5) 0.0395(16) Uani 1 1 d . . . . .
N4 N 0.0932(4) 0.3902(6) 0.2144(5) 0.0381(15) Uani 1 1 d . . . . .
N5 N 0.2030(4) 0.5195(5) 0.3230(5) 0.0372(15) Uani 1 1 d D . . . .
N6 N 0.9747(4) 0.4839(6) 0.2781(5) 0.053(2) Uani 1 1 d D . . . .
C1 C 0.1048(5) 0.3547(7) 0.4610(7) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.0689(5) 0.6432(7) 0.1340(7) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.0796(5) 0.6731(7) 0.4312(6) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.0971(4) 0.3348(7) 0.1606(6) 0.0380(18) Uani 1 1 d . . . . .
C5 C 0.2477(7) 0.5345(10) 0.4096(9) 0.032(3) Uani 0.6 1 d . . P A 1
H5 H 0.223407 0.538925 0.457945 0.038 Uiso 0.6 1 calc R U P A 1
C6 C 0.3251(7) 0.5432(10) 0.4288(8) 0.037(3) Uani 0.6 1 d D . P A 1
H6 H 0.354171 0.549849 0.489545 0.044 Uiso 0.6 1 calc R U P A 1
C7 C 0.3611(5) 0.5421(8) 0.3583(6) 0.054(3) Uani 1 1 d D . . . .
C8 C 0.3162(8) 0.5235(16) 0.2719(7) 0.057(5) Uani 0.6 1 d D . P A 1
H8 H 0.338947 0.513844 0.222764 0.069 Uiso 0.6 1 calc R U P A 1
C9 C 0.2402(8) 0.5194(13) 0.2589(10) 0.044(4) Uani 0.6 1 d . . P A 1
H9 H 0.210570 0.516061 0.198118 0.053 Uiso 0.6 1 calc R U P A 1
C10 C 0.2529(9) 0.4387(10) 0.3331(16) 0.040(5) Uani 0.4 1 d D . P A 2
H10 H 0.233631 0.372416 0.332659 0.048 Uiso 0.4 1 calc R U P A 2
C11 C 0.3274(14) 0.4527(19) 0.343(2) 0.056(7) Uani 0.4 1 d . . P A 2
H11 H 0.358149 0.395877 0.339860 0.067 Uiso 0.4 1 calc R U P A 2
C12 C 0.2317(12) 0.6155(8) 0.319(2) 0.055(7) Uani 0.4 1 d D . P A 2
H12 H 0.200089 0.673260 0.305095 0.066 Uiso 0.4 1 calc R U P A 2
C13 C 0.3083(11) 0.6195(14) 0.335(2) 0.063(7) Uani 0.4 1 d D . P A 2
H13 H 0.329164 0.684100 0.330233 0.075 Uiso 0.4 1 calc R U P A 2
C14 C 0.4452(6) 0.5556(10) 0.3727(9) 0.071(4) Uani 1 1 d . . . . .
C15 C 0.4803(5) 0.6279(7) 0.4333(7) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.451394 0.662276 0.467967 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5570(5) 0.6520(7) 0.4453(7) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.579475 0.702476 0.487452 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6009(5) 0.6026(9) 0.3959(8) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.5705(9) 0.5038(14) 0.3500(14) 0.031(3) Uani 0.5 1 d . . P B 1
C19 C 0.4924(9) 0.4782(13) 0.3425(13) 0.035(3) Uani 0.5 1 d . . P B 1
C20 C 0.5642(10) 0.5507(15) 0.3210(14) 0.038(4) Uani 0.5 1 d . . P B 2
C21 C 0.4832(10) 0.5286(15) 0.3032(14) 0.043(4) Uani 0.5 1 d . . P B 2
C22 C 0.6185(9) 0.4418(13) 0.3098(12) 0.034(3) Uani 0.5 1 d . . P B 1
C23 C 0.5860(9) 0.3529(13) 0.2636(12) 0.039(4) Uani 0.5 1 d . . P B 1
C24 C 0.5089(10) 0.3278(14) 0.2607(16) 0.051(5) Uani 0.5 1 d . . P B 1
H24 H 0.488273 0.266885 0.232520 0.062 Uiso 0.5 1 calc R U P B 1
C25 C 0.4647(9) 0.3872(14) 0.2964(14) 0.047(5) Uani 0.5 1 d . . P B 1
H25 H 0.413128 0.368422 0.291037 0.056 Uiso 0.5 1 calc R U P B 1
C26 C 0.6085(9) 0.5025(13) 0.2668(12) 0.035(3) Uani 0.5 1 d . . P B 2
C27 C 0.5725(10) 0.4368(16) 0.1972(15) 0.052(5) Uani 0.5 1 d . . P B 2
C28 C 0.4915(11) 0.4201(16) 0.1791(15) 0.054(5) Uani 0.5 1 d . . P B 2
H28 H 0.467173 0.379034 0.129407 0.065 Uiso 0.5 1 calc R U P B 2
C29 C 0.4497(11) 0.4615(15) 0.2309(16) 0.053(5) Uani 0.5 1 d . . P B 2
H29 H 0.396946 0.445892 0.219469 0.063 Uiso 0.5 1 calc R U P B 2
C30 C 0.6795(5) 0.6271(8) 0.4035(7) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.701987 0.681090 0.441500 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7223(5) 0.5750(9) 0.3579(7) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.769170 0.602150 0.351311 0.071 Uiso 0.5 1 calc R U P C 1
H31A H 0.776379 0.576236 0.377959 0.071 Uiso 0.5 1 calc R U P D 2
C32 C 0.6942(9) 0.4688(14) 0.3155(14) 0.036(4) Uani 0.5 1 d . . P B 1
C33 C 0.7395(8) 0.4065(13) 0.2752(13) 0.038(4) Uani 0.5 1 d . . P B 1
C34 C 0.7083(10) 0.3171(14) 0.2331(14) 0.047(4) Uani 0.5 1 d . . P B 1
H34 H 0.739220 0.272985 0.208732 0.057 Uiso 0.5 1 calc R U P B 1
C35 C 0.6339(10) 0.2931(15) 0.2267(16) 0.053(5) Uani 0.5 1 d . . P B 1
H35 H 0.613948 0.233272 0.195921 0.063 Uiso 0.5 1 calc R U P B 1
C36 C 0.6881(9) 0.5217(15) 0.2841(12) 0.035(3) Uani 0.5 1 d . . P B 2
C37 C 0.7305(9) 0.4694(15) 0.2321(14) 0.045(4) Uani 0.5 1 d . . P B 2
C38 C 0.6941(11) 0.4038(17) 0.1662(14) 0.054(5) Uani 0.5 1 d . . P B 2
H38 H 0.723818 0.367362 0.133746 0.064 Uiso 0.5 1 calc R U P B 2
C39 C 0.6156(12) 0.3881(15) 0.1447(15) 0.053(5) Uani 0.5 1 d . . P B 2
H39 H 0.591679 0.345724 0.095827 0.064 Uiso 0.5 1 calc R U P B 2
C40 C 0.8211(9) 0.4288(14) 0.2800(11) 0.036(4) Uani 0.5 1 d D . P B 1
C41 C 0.8718(10) 0.4580(14) 0.3601(10) 0.047(4) Uani 0.5 1 d D . P B 1
H41 H 0.856060 0.464381 0.414681 0.056 Uiso 0.5 1 calc R U P B 1
C42 C 0.9498(9) 0.4781(14) 0.3570(8) 0.044(4) Uani 0.5 1 d D . P B 1
H42 H 0.986420 0.488078 0.412838 0.053 Uiso 0.5 1 calc R U P B 1
C43 C 0.9289(12) 0.4344(19) 0.216(2) 0.071(8) Uani 0.5 1 d . . P B 1
H43 H 0.947738 0.410556 0.167235 0.085 Uiso 0.5 1 calc R U P B 1
C44 C 0.8530(11) 0.4124(17) 0.2148(18) 0.053(5) Uani 0.5 1 d . . P B 1
H44 H 0.822471 0.382890 0.161257 0.063 Uiso 0.5 1 calc R U P B 1
C45 C 0.8158(10) 0.4820(17) 0.2460(13) 0.040(4) Uani 0.5 1 d . . P B 2
C46 C 0.8656(12) 0.3920(19) 0.2699(13) 0.049(6) Uani 0.5 1 d . . P B 2
H46 H 0.842132 0.331255 0.281067 0.059 Uiso 0.5 1 calc R U P B 2
C47 C 0.9415(10) 0.3899(9) 0.2771(12) 0.049(5) Uani 0.5 1 d D . P B 2
H47 H 0.969749 0.329195 0.281042 0.058 Uiso 0.5 1 calc R U P B 2
C48 C 0.9296(8) 0.5696(9) 0.2600(12) 0.040(4) Uani 0.5 1 d D . P B 2
H48 H 0.954252 0.632104 0.257703 0.047 Uiso 0.5 1 calc R U P B 2
C49 C 0.8494(9) 0.5695(16) 0.2448(13) 0.047(5) Uani 0.5 1 d . . P B 2
H49 H 0.820889 0.630042 0.234113 0.056 Uiso 0.5 1 calc R U P B 2
C55 C 0.3618(7) 0.7203(12) 0.0807(11) 0.060(5) Uiso 0.5 1 d G . P E -1
C54 C 0.4257(9) 0.7453(11) 0.1488(9) 0.063(6) Uiso 0.5 1 d G . P E -1
H54 H 0.420373 0.785121 0.198409 0.075 Uiso 0.5 1 calc R U P E -1
C53 C 0.4974(7) 0.7119(13) 0.1443(10) 0.071(6) Uiso 0.5 1 d G . P E -1
H53 H 0.541078 0.728995 0.190883 0.086 Uiso 0.5 1 calc R U P E -1
C52 C 0.5052(7) 0.6536(13) 0.0717(12) 0.079(7) Uiso 0.5 1 d G . P E -1
H52 H 0.554210 0.630805 0.068658 0.095 Uiso 0.5 1 calc R U P E -1
C51 C 0.4413(10) 0.6286(13) 0.0036(10) 0.086(8) Uiso 0.5 1 d G . P E -1
H51 H 0.446638 0.588739 -0.046042 0.103 Uiso 0.5 1 calc R U P E -1
C50 C 0.3696(8) 0.6619(13) 0.0080(10) 0.082(7) Uiso 0.5 1 d G . P E -1
H50 H 0.325932 0.644864 -0.038518 0.098 Uiso 0.5 1 calc R U P E -1
C56 C 0.2854(17) 0.758(2) 0.088(2) 0.077(7) Uiso 0.5 1 d . . P E -1
H56A H 0.291989 0.822995 0.119656 0.115 Uiso 0.5 1 calc R U P E -1
H56B H 0.262640 0.709969 0.121846 0.115 Uiso 0.5 1 calc R U P E -1
H56C H 0.251920 0.767045 0.027318 0.115 Uiso 0.5 1 calc R U P E -1
C62 C 0.3896(9) 0.5576(15) 0.0783(17) 0.039(7) Uiso 0.25 1 d G . P F -2
C61 C 0.3604(12) 0.4616(13) 0.0576(17) 0.045(8) Uiso 0.25 1 d G . P F -2
H61 H 0.394097 0.406035 0.062098 0.054 Uiso 0.25 1 calc R U P F -2
C60 C 0.2821(13) 0.4468(13) 0.0302(19) 0.047(8) Uiso 0.25 1 d G . P F -2
H60 H 0.262142 0.381168 0.016093 0.057 Uiso 0.25 1 calc R U P F -2
C59 C 0.2328(9) 0.5280(17) 0.0236(19) 0.071(13) Uiso 0.25 1 d G . P F -2
H59 H 0.179251 0.517920 0.004953 0.085 Uiso 0.25 1 calc R U P F -2
C58 C 0.2620(10) 0.6240(14) 0.0443(16) 0.031(6) Uiso 0.25 1 d G . P F -2
H58 H 0.228315 0.679539 0.039817 0.037 Uiso 0.25 1 calc R U P F -2
C57 C 0.3404(11) 0.6388(12) 0.0717(15) 0.039(7) Uiso 0.25 1 d G . P F -2
H57 H 0.360270 0.704407 0.085822 0.047 Uiso 0.25 1 calc R U P F -2
C63 C 0.475663 0.578500 0.106700 0.082(15) Uiso 0.25 1 d . . P F -2
H63A H 0.499691 0.552256 0.060596 0.123 Uiso 0.25 1 calc R U P F -2
H63B H 0.497900 0.545583 0.164657 0.123 Uiso 0.25 1 calc R U P F -2
H63C H 0.484328 0.651025 0.112980 0.123 Uiso 0.25 1 calc R U P F -2
C69 C 0.2392(13) 0.4179(18) -0.0156(14) 0.044(8) Uiso 0.25 1 d G . P G -3
C68 C 0.3088(11) 0.402(2) -0.0363(17) 0.046(8) Uiso 0.25 1 d G . P G -3
H68 H 0.354269 0.428258 0.001654 0.055 Uiso 0.25 1 calc R U P G -3
C67 C 0.3118(13) 0.346(2) -0.1123(19) 0.066(12) Uiso 0.25 1 d G . P G -3
H67 H 0.359346 0.334861 -0.126443 0.079 Uiso 0.25 1 calc R U P G -3
C66 C 0.2452(17) 0.307(2) -0.1678(16) 0.071(13) Uiso 0.25 1 d G . P G -3
H66 H 0.247306 0.269070 -0.219820 0.085 Uiso 0.25 1 calc R U P G -3
C65 C 0.1757(13) 0.323(2) -0.1472(17) 0.075(13) Uiso 0.25 1 d G . P G -3
H65 H 0.130188 0.296674 -0.185099 0.090 Uiso 0.25 1 calc R U P G -3
C64 C 0.1727(11) 0.379(2) -0.0711(18) 0.045(8) Uiso 0.25 1 d G . P G -3
H64 H 0.125110 0.390070 -0.057002 0.054 Uiso 0.25 1 calc R U P G -3
C70 C 0.244(4) 0.479(5) 0.045(4) 0.087(17) Uiso 0.25 1 d . . P G -3
H70A H 0.233948 0.445506 0.097860 0.131 Uiso 0.25 1 calc R U P G -3
H70B H 0.207075 0.532596 0.024703 0.131 Uiso 0.25 1 calc R U P G -3
H70C H 0.295821 0.507063 0.060958 0.131 Uiso 0.25 1 calc R U P G -3


_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 3.0897(5) 2_545 ?
Au1 C1 1.981(10) . ?
Au1 C4 2.008(9) 4_566 ?
Au2 C2 1.992(10) . ?
Au2 C3 2.002(10) 4_575 ?
Fe1 N1 1.964(8) . ?
Fe1 N2 1.955(8) . ?
Fe1 N3 1.965(8) . ?
Fe1 N4 1.976(7) . ?
Fe1 N5 2.026(7) . ?
Fe1 N6 2.020(7) 1_455 ?
N1 C1 1.156(12) . ?
N2 C2 1.141(12) . ?
N3 C3 1.127(12) . ?
N4 C4 1.119(11) . ?
N5 C5 1.383(15) . ?
N5 C9 1.321(15) . ?
N5 C10 1.390(2) . ?
N5 C12 1.389(2) . ?
N6 C42 1.391(2) . ?
N6 C43 1.28(2) . ?
N6 C47 1.389(2) . ?
N6 C48 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 C8 1.389(2) . ?
C7 C11 1.33(3) . ?
C7 C13 1.390(2) . ?
C7 C14 1.494(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.341(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.33(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.35(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(14) . ?
C14 C19 1.48(2) . ?
C14 C21 1.45(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(14) . ?
C17 C18 1.528(19) . ?
C17 C20 1.36(2) . ?
C17 C30 1.435(12) . ?
C18 C19 1.43(2) . ?
C18 C22 1.44(2) . ?
C19 C25 1.43(2) . ?
C20 C21 1.45(2) . ?
C20 C26 1.44(3) . ?
C21 C29 1.43(3) . ?
C22 C23 1.43(2) . ?
C22 C32 1.40(2) . ?
C23 C24 1.43(2) . ?
C23 C35 1.40(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.34(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.41(3) . ?
C26 C36 1.42(2) . ?
C27 C28 1.44(3) . ?
C27 C39 1.41(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.34(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.356(14) . ?
C31 H31 0.9500 . ?
C31 H31A 0.9500 . ?
C31 C32 1.59(2) . ?
C31 C36 1.345(19) . ?
C32 C33 1.41(2) . ?
C33 C34 1.40(2) . ?
C33 C40 1.49(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.42(3) . ?
C37 C38 1.37(3) . ?
C37 C45 1.52(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.39(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(2) . ?
C40 C44 1.29(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.45(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.40(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.49(3) . ?
C45 C49 1.32(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.35(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.41(2) . ?
C49 H49 0.9500 . ?
C55 C54 1.3900 . ?
C55 C50 1.3900 . ?
C55 C56 1.50(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C62 C63 1.536(15) . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 H57 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C69 C68 1.3900 . ?
C69 C64 1.3900 . ?
C69 C70 1.22(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
C1 Au1 Au2 87.6(3) . 2_545 ?
C1 Au1 C4 179.8(4) . 4_566 ?
C4 Au1 Au2 92.4(2) 4_566 2_545 ?
C2 Au2 Au1 102.4(2) . 2 ?
C2 Au2 C3 175.7(4) . 4_575 ?
C3 Au2 Au1 81.3(2) 4_575 2 ?
N1 Fe1 N3 89.5(3) . . ?
N1 Fe1 N4 91.3(3) . . ?
N1 Fe1 N5 89.8(3) . . ?
N1 Fe1 N6 89.0(3) . 1_455 ?
N2 Fe1 N1 179.4(3) . . ?
N2 Fe1 N3 90.9(3) . . ?
N2 Fe1 N4 88.2(3) . . ?
N2 Fe1 N5 90.6(3) . . ?
N2 Fe1 N6 90.6(3) . 1_455 ?
N3 Fe1 N4 179.1(3) . . ?
N3 Fe1 N5 89.4(3) . . ?
N3 Fe1 N6 89.2(3) . 1_455 ?
N4 Fe1 N5 90.2(3) . . ?
N4 Fe1 N6 91.2(3) . 1_455 ?
N6 Fe1 N5 178.2(3) 1_455 . ?
C1 N1 Fe1 173.3(8) . . ?
C2 N2 Fe1 174.2(7) . . ?
C3 N3 Fe1 175.0(7) . . ?
C4 N4 Fe1 172.6(7) . . ?
C5 N5 Fe1 121.5(7) . . ?
C9 N5 Fe1 123.4(8) . . ?
C9 N5 C5 115.1(10) . . ?
C10 N5 Fe1 122.4(9) . . ?
C12 N5 Fe1 118.6(10) . . ?
C12 N5 C10 118.5(13) . . ?
C42 N6 Fe1 114.4(8) . 1_655 ?
C43 N6 Fe1 128.5(10) . 1_655 ?
C43 N6 C42 108.8(15) . . ?
C47 N6 C48 120.5(12) . . ?
N1 C1 Au1 176.6(8) . . ?
N2 C2 Au2 175.5(8) . . ?
N3 C3 Au2 173.9(8) . 4_576 ?
N4 C4 Au1 177.5(8) . 4_565 ?
N5 C5 H5 118.6 . . ?
C6 C5 N5 122.8(11) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(11) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C14 122.8(10) . . ?
C8 C7 C6 117.5(11) . . ?
C8 C7 C14 119.7(10) . . ?
C11 C7 C13 111.3(15) . . ?
C11 C7 C14 122.7(13) . . ?
C13 C7 C14 123.9(14) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(13) . . ?
C9 C8 H8 120.5 . . ?
N5 C9 C8 125.8(13) . . ?
N5 C9 H9 117.1 . . ?
C8 C9 H9 117.1 . . ?
N5 C10 H10 119.4 . . ?
C11 C10 N5 121.1(17) . . ?
C11 C10 H10 119.4 . . ?
C7 C11 H11 118.2 . . ?
C10 C11 C7 123.6(19) . . ?
C10 C11 H11 118.2 . . ?
N5 C12 H12 123.0 . . ?
C13 C12 N5 114.0(16) . . ?
C13 C12 H12 123.0 . . ?
C7 C13 H13 115.5 . . ?
C12 C13 C7 128.9(18) . . ?
C12 C13 H13 115.5 . . ?
C15 C14 C7 117.8(9) . . ?
C15 C14 C19 119.3(10) . . ?
C15 C14 C21 116.3(11) . . ?
C19 C14 C7 121.0(10) . . ?
C21 C14 C7 121.0(11) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(9) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(9) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 117.8(9) . . ?
C16 C17 C30 122.5(10) . . ?
C20 C17 C16 118.1(11) . . ?
C20 C17 C30 116.8(11) . . ?
C30 C17 C18 118.1(10) . . ?
C19 C18 C17 118.6(13) . . ?
C19 C18 C22 121.1(15) . . ?
C22 C18 C17 120.1(12) . . ?
C18 C19 C14 116.3(13) . . ?
C25 C19 C14 125.7(13) . . ?
C25 C19 C18 117.4(14) . . ?
C17 C20 C21 121.3(17) . . ?
C17 C20 C26 119.0(14) . . ?
C26 C20 C21 118.9(17) . . ?
C14 C21 C20 117.1(16) . . ?
C29 C21 C14 122.2(16) . . ?
C29 C21 C20 118.9(18) . . ?
C23 C22 C18 117.9(14) . . ?
C32 C22 C18 120.7(15) . . ?
C32 C22 C23 121.4(14) . . ?
C24 C23 C22 119.2(15) . . ?
C35 C23 C22 116.9(15) . . ?
C35 C23 C24 123.8(16) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(17) . . ?
C25 C24 H24 119.0 . . ?
C19 C25 H25 118.9 . . ?
C24 C25 C19 122.1(16) . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C20 119.5(15) . . ?
C27 C26 C36 120.6(15) . . ?
C36 C26 C20 119.8(15) . . ?
C26 C27 C28 119.9(18) . . ?
C26 C27 C39 119.9(16) . . ?
C39 C27 C28 120(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(19) . . ?
C29 C28 H28 119.3 . . ?
C21 C29 H29 119.4 . . ?
C28 C29 C21 121.2(17) . . ?
C28 C29 H29 119.4 . . ?
C17 C30 H30 119.2 . . ?
C31 C30 C17 121.6(10) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 H31A 120.1 . . ?
C30 C31 C32 119.9(10) . . ?
C32 C31 H31 120.0 . . ?
C36 C31 C30 119.8(11) . . ?
C36 C31 H31A 120.1 . . ?
C22 C32 C31 117.7(13) . . ?
C22 C32 C33 119.2(15) . . ?
C33 C32 C31 122.7(13) . . ?
C32 C33 C40 122.5(15) . . ?
C34 C33 C32 119.2(14) . . ?
C34 C33 C40 118.2(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(15) . . ?
C35 C34 H34 119.7 . . ?
C23 C35 H35 118.7 . . ?
C34 C35 C23 122.6(17) . . ?
C34 C35 H35 118.7 . . ?
C31 C36 C26 119.0(15) . . ?
C31 C36 C37 121.9(14) . . ?
C37 C36 C26 118.2(15) . . ?
C36 C37 C45 122.8(16) . . ?
C38 C37 C36 119.8(16) . . ?
C38 C37 C45 117.4(17) . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 122.9(19) . . ?
C39 C38 H38 118.5 . . ?
C27 C39 H39 120.8 . . ?
C38 C39 C27 118.4(18) . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C33 121.8(16) . . ?
C44 C40 C33 123.9(15) . . ?
C44 C40 C41 113.8(17) . . ?
C40 C41 H41 121.4 . . ?
C40 C41 C42 117.3(15) . . ?
C42 C41 H41 121.4 . . ?
N6 C42 C41 124.6(13) . . ?
N6 C42 H42 117.7 . . ?
C41 C42 H42 117.7 . . ?
N6 C43 H43 117.5 . . ?
N6 C43 C44 125(2) . . ?
C44 C43 H43 117.5 . . ?
C40 C44 C43 125(2) . . ?
C40 C44 H44 117.3 . . ?
C43 C44 H44 117.3 . . ?
C46 C45 C37 118.6(19) . . ?
C49 C45 C37 123.7(18) . . ?
C49 C45 C46 117.5(16) . . ?
C45 C46 H46 117.3 . . ?
C47 C46 C45 125.3(18) . . ?
C47 C46 H46 117.3 . . ?
N6 C47 H47 122.9 . . ?
C46 C47 N6 114.2(16) . . ?
C46 C47 H47 122.9 . . ?
N6 C48 H48 117.9 . . ?
N6 C48 C49 124.1(14) . . ?
C49 C48 H48 117.9 . . ?
C45 C49 C48 117.3(16) . . ?
C45 C49 H49 121.4 . . ?
C48 C49 H49 121.4 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 118.2(15) . . ?
C50 C55 C56 121.8(15) . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C55 C50 H50 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 H50 120.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 C63 122.2(13) . . ?
C57 C62 C63 117.8(13) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C62 C57 H57 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 H57 120.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C68 C69 C64 120.0 . . ?
C70 C69 C68 112(4) . . ?
C70 C69 C64 127(4) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C69 C64 H64 120.0 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 H64 120.0 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C5 C6 177.4(10) . . . . ?
Fe1 N5 C9 C8 -174.6(15) . . . . ?
Fe1 N5 C10 C11 175.6(19) . . . . ?
Fe1 N5 C12 C13 -179(2) . . . . ?
Fe1 N6 C42 C41 -175.0(14) 1_655 . . . ?
Fe1 N6 C43 C44 169(2) 1_655 . . . ?
Fe1 N6 C47 C46 174.9(12) 1_655 . . . ?
Fe1 N6 C48 C49 -179.7(14) 1_655 . . . ?
N5 C5 C6 C7 3(2) . . . . ?
N5 C10 C11 C7 10(4) . . . . ?
N5 C12 C13 C7 -2(5) . . . . ?
N6 C43 C44 C40 -8(5) . . . . ?
N6 C48 C49 C45 -2(3) . . . . ?
C5 N5 C9 C8 6(2) . . . . ?
C5 C6 C7 C8 -5(2) . . . . ?
C5 C6 C7 C14 177.3(12) . . . . ?
C6 C7 C8 C9 8(2) . . . . ?
C6 C7 C14 C15 -41.9(19) . . . . ?
C6 C7 C14 C19 122.4(16) . . . . ?
C7 C8 C9 N5 -9(3) . . . . ?
C7 C14 C15 C16 -174.2(11) . . . . ?
C7 C14 C19 C18 173.0(15) . . . . ?
C7 C14 C19 C25 2(3) . . . . ?
C7 C14 C21 C20 176.0(15) . . . . ?
C7 C14 C21 C29 -19(3) . . . . ?
C8 C7 C14 C15 140.8(15) . . . . ?
C8 C7 C14 C19 -55(2) . . . . ?
C9 N5 C5 C6 -3.4(18) . . . . ?
C10 N5 C12 C13 -7(3) . . . . ?
C11 C7 C13 C12 14(4) . . . . ?
C11 C7 C14 C15 -144.2(18) . . . . ?
C11 C7 C14 C21 61(2) . . . . ?
C12 N5 C10 C11 4(3) . . . . ?
C13 C7 C11 C10 -18(3) . . . . ?
C13 C7 C14 C15 54(2) . . . . ?
C13 C7 C14 C21 -101(2) . . . . ?
C14 C7 C8 C9 -174.8(16) . . . . ?
C14 C7 C11 C10 178(2) . . . . ?
C14 C7 C13 C12 178(3) . . . . ?
C14 C15 C16 C17 -0.3(17) . . . . ?
C14 C19 C25 C24 171(2) . . . . ?
C14 C21 C29 C28 -165(2) . . . . ?
C15 C14 C19 C18 -23(3) . . . . ?
C15 C14 C19 C25 165.6(18) . . . . ?
C15 C14 C21 C20 21(2) . . . . ?
C15 C14 C21 C29 -174.2(17) . . . . ?
C15 C16 C17 C18 -17.1(18) . . . . ?
C15 C16 C17 C20 16.7(19) . . . . ?
C15 C16 C17 C30 177.8(10) . . . . ?
C16 C17 C18 C19 14(2) . . . . ?
C16 C17 C18 C22 -170.5(15) . . . . ?
C16 C17 C20 C21 -13(2) . . . . ?
C16 C17 C20 C26 177.4(14) . . . . ?
C16 C17 C30 C31 176.9(11) . . . . ?
C17 C18 C19 C14 6(3) . . . . ?
C17 C18 C19 C25 177.8(18) . . . . ?
C17 C18 C22 C23 -176.7(16) . . . . ?
C17 C18 C22 C32 3(3) . . . . ?
C17 C20 C21 C14 -6(3) . . . . ?
C17 C20 C21 C29 -170.9(18) . . . . ?
C17 C20 C26 C27 170.8(17) . . . . ?
C17 C20 C26 C36 -9(3) . . . . ?
C17 C30 C31 C32 -16.1(19) . . . . ?
C17 C30 C31 C36 21(2) . . . . ?
C18 C17 C30 C31 11.9(19) . . . . ?
C18 C19 C25 C24 0(3) . . . . ?
C18 C22 C23 C24 -1(3) . . . . ?
C18 C22 C23 C35 -178.8(19) . . . . ?
C18 C22 C32 C31 -7(3) . . . . ?
C18 C22 C32 C33 -179.9(19) . . . . ?
C19 C14 C15 C16 21(2) . . . . ?
C19 C18 C22 C23 -1(3) . . . . ?
C19 C18 C22 C32 178(2) . . . . ?
C20 C17 C30 C31 -21.7(19) . . . . ?
C20 C21 C29 C28 -1(3) . . . . ?
C20 C26 C27 C28 2(3) . . . . ?
C20 C26 C27 C39 -179.0(19) . . . . ?
C20 C26 C36 C31 8(3) . . . . ?
C20 C26 C36 C37 177.2(19) . . . . ?
C21 C14 C15 C16 -19(2) . . . . ?
C21 C20 C26 C27 1(3) . . . . ?
C21 C20 C26 C36 -178.9(18) . . . . ?
C22 C18 C19 C14 -170.0(18) . . . . ?
C22 C18 C19 C25 2(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C22 C23 C35 C34 0(3) . . . . ?
C22 C32 C33 C34 -2(3) . . . . ?
C22 C32 C33 C40 -178.7(18) . . . . ?
C23 C22 C32 C31 172.9(16) . . . . ?
C23 C22 C32 C33 0(3) . . . . ?
C23 C24 C25 C19 -2(4) . . . . ?
C24 C23 C35 C34 -178(2) . . . . ?
C26 C20 C21 C14 163.7(17) . . . . ?
C26 C20 C21 C29 -1(3) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C26 C27 C39 C38 3(3) . . . . ?
C26 C36 C37 C38 1(3) . . . . ?
C26 C36 C37 C45 -178.6(19) . . . . ?
C27 C26 C36 C31 -171.9(17) . . . . ?
C27 C26 C36 C37 -3(3) . . . . ?
C27 C28 C29 C21 4(3) . . . . ?
C28 C27 C39 C38 -178(2) . . . . ?
C30 C17 C18 C19 179.6(16) . . . . ?
C30 C17 C18 C22 -5(2) . . . . ?
C30 C17 C20 C21 -175.4(16) . . . . ?
C30 C17 C20 C26 15(2) . . . . ?
C30 C31 C32 C22 13(2) . . . . ?
C30 C31 C32 C33 -173.4(17) . . . . ?
C30 C31 C36 C26 -14(3) . . . . ?
C30 C31 C36 C37 177.4(16) . . . . ?
C31 C32 C33 C34 -175.1(17) . . . . ?
C31 C32 C33 C40 8(3) . . . . ?
C31 C36 C37 C38 169.9(19) . . . . ?
C31 C36 C37 C45 -10(3) . . . . ?
C32 C22 C23 C24 179(2) . . . . ?
C32 C22 C23 C35 2(3) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C32 C33 C40 C41 45(3) . . . . ?
C32 C33 C40 C44 -143(2) . . . . ?
C33 C34 C35 C23 -2(4) . . . . ?
C33 C40 C41 C42 -179.8(17) . . . . ?
C33 C40 C44 C43 179(2) . . . . ?
C34 C33 C40 C41 -131(2) . . . . ?
C34 C33 C40 C44 41(3) . . . . ?
C35 C23 C24 C25 -180(2) . . . . ?
C36 C26 C27 C28 -178(2) . . . . ?
C36 C26 C27 C39 1(3) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C36 C37 C45 C46 121(2) . . . . ?
C36 C37 C45 C49 -54(3) . . . . ?
C37 C38 C39 C27 -4(3) . . . . ?
C37 C45 C46 C47 174.2(19) . . . . ?
C37 C45 C49 C48 179.2(18) . . . . ?
C38 C37 C45 C46 -59(3) . . . . ?
C38 C37 C45 C49 126(2) . . . . ?
C39 C27 C28 C29 177(2) . . . . ?
C40 C33 C34 C35 -180(2) . . . . ?
C40 C41 C42 N6 9(3) . . . . ?
C41 C40 C44 C43 -9(4) . . . . ?
C42 N6 C43 C44 23(3) . . . . ?
C43 N6 C42 C41 -24(2) . . . . ?
C44 C40 C41 C42 8(3) . . . . ?
C45 C37 C38 C39 -178(2) . . . . ?
C45 C46 C47 N6 12(3) . . . . ?
C46 C45 C49 C48 4(3) . . . . ?
C47 N6 C48 C49 4(2) . . . . ?
C48 N6 C47 C46 -9(2) . . . . ?
C49 C45 C46 C47 -11(3) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 C55 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C56 C55 C54 C53 -179.7(18) . . . . ?
C56 C55 C50 C51 179.7(19) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C63 C62 C61 C60 -179(2) . . . . ?
C63 C62 C57 C58 179(2) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C70 C69 C68 C67 -170(4) . . . . ?
C70 C69 C64 C65 169(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 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_ao335_16dipypyrau_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2522899'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL-MURGUI'
;University of Valencia
Spain
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16.25 Au2 Fe N6, C5.25 H2.5, 0.25(C7 H5)'
_chemical_formula_sum            'C37 H20 Au2 Fe N6'
_chemical_formula_weight         998.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeAuCN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4123(3)
_cell_length_b                   13.3795(2)
_cell_length_c                   15.9755(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.323(2)
_cell_angle_gamma                90
_cell_volume                     3776.89(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13668
_cell_measurement_temperature    299.99(11)
_cell_measurement_theta_max      73.9990
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.272
_exptl_absorpt_coefficient_mu    17.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.102a (Rigaku Oxford Diffraction, 2023)
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    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36551
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.547
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -29.00   0.50    4.96    --  -49.17 -75.00-109.00  182
  2  ω    -69.00  23.00   0.50    4.96    --  -49.17  75.00  17.00  184
  3  ω    -22.00  69.00   0.50    4.96    --   49.17 -75.00-109.00  182
  4  ω     30.00 120.00   0.50    4.96    --   49.17  75.00  17.00  180
  5  ω   -174.00 -83.00   0.50   19.83    -- -103.00 -75.00-109.00  182
  6  ω   -123.00 -31.00   0.50   19.83    -- -103.00  75.00  17.00  184
  7  ω     32.00 123.00   0.50   19.83    --  103.32 -75.00-109.00  182
  8  ω     84.00 175.00   0.50   19.83    --  103.32  75.00  17.00  182
  9  ω   -118.00 -73.00   0.50    4.96    --  -49.17-125.00  60.00   90
 10  ω   -118.00 -73.00   0.50    4.96    --  -49.17-125.00  30.00   90
 11  ω   -168.00 -73.00   0.50   19.83    -- -103.00-125.00 -30.00  190
 12  ω   -174.00-106.00   0.50   19.83    -- -103.00 -19.00 -60.00  136
 13  ω   -173.00 -96.00   0.50   19.83    -- -103.00 -19.00-180.00  154
 14  ω   -174.00-116.00   0.50   19.83    -- -103.00 -19.00 -90.00  116
 15  ω   -150.00-124.00   0.50   19.83    -- -103.00-125.00 -30.00   52
 16  ω   -109.00 -29.00   0.50   19.83    -- -103.00  19.00-120.00  160
 17  ω    128.00 154.00   0.50   19.83    --  103.32  77.00 -60.00   52
 18  ω     83.00 118.00   0.50   19.83    --  103.32  77.00 -60.00   70
 19  ω     80.00 106.00   0.50   19.83    --  103.32 -99.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0555509000
_diffrn_orient_matrix_UB_12      0.0679060000
_diffrn_orient_matrix_UB_13      0.0658377000
_diffrn_orient_matrix_UB_21      -0.0071414000
_diffrn_orient_matrix_UB_22      -0.0677295000
_diffrn_orient_matrix_UB_23      0.0752531000
_diffrn_orient_matrix_UB_31      0.0668470000
_diffrn_orient_matrix_UB_32      -0.0636864000
_diffrn_orient_matrix_UB_33      -0.0098256000
_diffrn_oxdiff_ac3_digest_hkl    417be8da1cb4bbbcee4402f9c439428ccaac1a
_diffrn_oxdiff_digest_hkl        
;
01ceb2bb3ad09e65a036e569970c0862acd5b9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5688
_reflns_number_total             7637
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7637
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.026
_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)+(0.0755P)²+9.7162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12-N5
 1.39 with sigma of 0.002
 C10-N5
 1.39 with sigma of 0.02
 C7-C11
 1.39 with sigma of 0.02
 C13-C7
 1.39 with sigma of 0.02
 N6-C43
 1.39 with sigma of 0.02
 C40-C44
 1.39 with sigma of 0.002
 C41-C40
 1.39 with sigma of 0.002
 N6-C42
 1.39 with sigma of 0.002
 N6-C47
 1.39 with sigma of 0.002
 C49-C45
 1.39 with sigma of 0.003
 C45-C46
 1.39 with sigma of 0.002
 N6-C48
 1.39 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C13) = Uanis(C12) = Uanis(C5) = Uanis(C10) = Uanis(C11) =
Uanis(C9) = Uanis(C8)
4. Others
 Fixed Sof: C5(0.75) H5(0.75) C6(0.75) H6(0.75) C8(0.75) H8(0.75) C9(0.75)
 H9(0.75) C10(0.25) H10(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25) C13(0.25)
 H13A(0.25) H13B(0.25) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5)
 C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) C27(0.5) C28(0.5) H28(0.5)
 C29(0.5) H29(0.5) H31(0.5) H31A(0.5) C32(0.5) C33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) C37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5)
 C40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5)
 C49(0.5) H49(0.5) C55(0.75) C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5)
 H52(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C56(0.5) C62(0.25) C61(0.25)
 C60(0.25) C59(0.25) C58(0.25) C57(0.25) C69(0.25) H69(0.25) C68(0.25)
 C67(0.25) H67(0.25) C66(0.25) H66(0.25) C65(0.25) H65(0.25) C64(0.25)
 H64(0.25) C70(0.25)
 Fixed X: C70(0.19546)
 Fixed Y: C70(0.4661)
 Fixed Z: C70(0.02843)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C31(H31A), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C54(H54), C53(H53),
  C52(H52), C51(H51), C50(H50), C69(H69), C67(H67), C66(H66), C65(H65), C64(H64)
5.c Fitted hexagon refined as free rotating group:
 C55(C54,C53,C52,C51,C50), C62(C61,C60,C59,C58,C57), C69(C68,C67,C66,C65,C64)
;
_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 0.10114(2) 0.26184(3) 0.55944(2) 0.06281(13) Uani 1 1 d . . . . .
Au2 Au 0.07256(2) 0.73251(3) 0.02942(2) 0.06660(13) Uani 1 1 d . . . . .
Fe1 Fe 0.08990(5) 0.50135(7) 0.29724(6) 0.0452(2) Uani 1 1 d . . . . .
N1 N 0.1103(4) 0.4022(6) 0.4070(4) 0.0739(18) Uani 1 1 d . . . . .
N2 N 0.0695(4) 0.6000(6) 0.1883(4) 0.0715(18) Uani 1 1 d . . . . .
N3 N 0.0894(4) 0.6245(5) 0.3825(5) 0.0705(18) Uani 1 1 d . . . . .
N4 N 0.0939(4) 0.3796(5) 0.2104(4) 0.0653(16) Uani 1 1 d . . . . .
N5 N 0.2130(3) 0.5212(5) 0.3233(4) 0.0609(15) Uani 1 1 d D . . . .
N6 N 0.9687(3) 0.4816(6) 0.2791(5) 0.078(2) Uani 1 1 d D . . . .
C1 C 0.1075(5) 0.3517(6) 0.4625(5) 0.067(2) Uani 1 1 d . . . . .
C2 C 0.0675(5) 0.6463(7) 0.1290(6) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.0836(5) 0.6772(7) 0.4327(5) 0.069(2) Uani 1 1 d . . . . .
C4 C 0.0971(4) 0.3266(6) 0.1569(5) 0.0643(19) Uani 1 1 d . . . . .
C5 C 0.2602(6) 0.5301(11) 0.4044(8) 0.0855(17) Uani 0.75 1 d . . P A 1
H5 H 0.239199 0.530863 0.450927 0.103 Uiso 0.75 1 calc R U P A 1
C6 C 0.3368(7) 0.5381(11) 0.4226(8) 0.0855(17) Uani 0.75 1 d . . P A 1
H6 H 0.367036 0.539879 0.480001 0.103 Uiso 0.75 1 calc R U P A 1
C7 C 0.3694(5) 0.5437(8) 0.3534(7) 0.084(3) Uani 1 1 d D . . . .
C8 C 0.3245(7) 0.5269(11) 0.2741(8) 0.0855(17) Uani 0.75 1 d . . P A 1
H8 H 0.345322 0.518149 0.227839 0.103 Uiso 0.75 1 calc R U P A 1
C9 C 0.2470(7) 0.5222(11) 0.2594(9) 0.0855(17) Uani 0.75 1 d . . P A 1
H9 H 0.216747 0.519648 0.201961 0.103 Uiso 0.75 1 calc R U P A 1
C10 C 0.2630(17) 0.441(2) 0.337(2) 0.0855(17) Uani 0.25 1 d D . P A 2
H10 H 0.244315 0.377801 0.343883 0.103 Uiso 0.25 1 calc R U P A 2
C11 C 0.339(2) 0.4498(19) 0.343(2) 0.0855(17) Uani 0.25 1 d D . P A 2
H11 H 0.367783 0.394097 0.338689 0.103 Uiso 0.25 1 calc R U P A 2
C12 C 0.2400(19) 0.6181(11) 0.323(2) 0.0855(17) Uani 0.25 1 d D . P A 2
H12 H 0.208623 0.673883 0.313871 0.103 Uiso 0.25 1 calc R U P A 2
C13 C 0.3182(17) 0.625(2) 0.337(3) 0.0855(17) Uani 0.25 1 d D . P A 2
H13A H 0.336164 0.670401 0.385878 0.103 Uiso 0.25 1 calc R U P A 2
H13B H 0.325557 0.659152 0.286473 0.103 Uiso 0.25 1 calc R U P A 2
C14 C 0.4525(5) 0.5585(9) 0.3679(7) 0.095(3) Uani 1 1 d . . . . .
C15 C 0.4882(5) 0.6288(8) 0.4246(7) 0.087(3) Uani 1 1 d . . . . .
H15 H 0.461123 0.663223 0.456597 0.104 Uiso 1 1 calc R U . . .
C16 C 0.5640(5) 0.6521(8) 0.4373(8) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.586820 0.700890 0.477633 0.117 Uiso 1 1 calc R U . . .
C17 C 0.6061(5) 0.6026(8) 0.3897(7) 0.084(3) Uani 1 1 d . . . . .
C18 C 0.5760(10) 0.5035(14) 0.3469(12) 0.054(4) Uani 0.5 1 d . . P B 1
C19 C 0.4975(8) 0.4790(13) 0.3379(12) 0.057(4) Uani 0.5 1 d . . P B 1
C20 C 0.5674(11) 0.5473(17) 0.3180(15) 0.069(5) Uani 0.5 1 d . . P B 2
C21 C 0.4890(10) 0.5311(17) 0.3033(13) 0.071(5) Uani 0.5 1 d . . P B 2
C22 C 0.6198(8) 0.4418(13) 0.3105(12) 0.059(4) Uani 0.5 1 d . . P B 1
C23 C 0.5895(10) 0.3534(14) 0.2684(14) 0.080(5) Uani 0.5 1 d . . P B 1
C24 C 0.5125(10) 0.3278(18) 0.2602(18) 0.108(9) Uani 0.5 1 d . . P B 1
H24 H 0.491323 0.270736 0.229876 0.130 Uiso 0.5 1 calc R U P B 1
C25 C 0.4705(9) 0.3877(15) 0.2972(14) 0.079(5) Uani 0.5 1 d . . P B 1
H25 H 0.421752 0.367427 0.295573 0.095 Uiso 0.5 1 calc R U P B 1
C26 C 0.6090(9) 0.5001(17) 0.2680(12) 0.074(5) Uani 0.5 1 d . . P B 2
C27 C 0.5699(10) 0.440(2) 0.1978(16) 0.103(7) Uani 0.5 1 d . . P B 2
C28 C 0.4913(11) 0.424(2) 0.1825(17) 0.115(9) Uani 0.5 1 d . . P B 2
H28 H 0.466056 0.382785 0.136952 0.137 Uiso 0.5 1 calc R U P B 2
C29 C 0.4519(11) 0.468(2) 0.2318(14) 0.095(6) Uani 0.5 1 d . . P B 2
H29 H 0.400084 0.456750 0.219448 0.114 Uiso 0.5 1 calc R U P B 2
C30 C 0.6840(5) 0.6232(9) 0.4004(8) 0.099(3) Uani 1 1 d . . . . .
H30 H 0.707830 0.673347 0.438700 0.119 Uiso 1 1 calc R U . . .
C31 C 0.7239(5) 0.5712(9) 0.3560(7) 0.091(3) Uani 1 1 d . . . . .
H31 H 0.769080 0.597214 0.350067 0.109 Uiso 0.5 1 calc R U P C 1
H31A H 0.776540 0.570906 0.375235 0.109 Uiso 0.5 1 calc R U P D 2
C32 C 0.6957(9) 0.4701(13) 0.3153(13) 0.056(4) Uani 0.5 1 d . . P B 1
C33 C 0.7382(8) 0.4075(15) 0.2766(13) 0.071(5) Uani 0.5 1 d . . P B 1
C34 C 0.7070(11) 0.3216(17) 0.234(2) 0.119(10) Uani 0.5 1 d . . P B 1
H34 H 0.734069 0.284708 0.203862 0.143 Uiso 0.5 1 calc R U P B 1
C35 C 0.6352(11) 0.2883(18) 0.2360(19) 0.115(10) Uani 0.5 1 d . . P B 1
H35 H 0.618266 0.224715 0.216254 0.138 Uiso 0.5 1 calc R U P B 1
C36 C 0.6874(11) 0.5192(17) 0.2831(15) 0.073(5) Uani 0.5 1 d . . P B 2
C37 C 0.7259(11) 0.4747(17) 0.2305(15) 0.083(5) Uani 0.5 1 d . . P B 2
C38 C 0.6877(12) 0.409(2) 0.1647(15) 0.098(7) Uani 0.5 1 d . . P B 2
H38 H 0.714561 0.374994 0.132197 0.118 Uiso 0.5 1 calc R U P B 2
C39 C 0.6118(11) 0.393(2) 0.1476(15) 0.113(9) Uani 0.5 1 d . . P B 2
H39 H 0.587307 0.351300 0.102104 0.135 Uiso 0.5 1 calc R U P B 2
C40 C 0.8206(9) 0.4300(15) 0.2851(8) 0.061(4) Uani 0.5 1 d D . P B 1
C41 C 0.8741(8) 0.4617(13) 0.3605(9) 0.072(4) Uani 0.5 1 d D . P B 1
H41 H 0.861615 0.469962 0.412553 0.087 Uiso 0.5 1 calc R U P B 1
C42 C 0.9458(9) 0.4802(14) 0.3550(7) 0.073(4) Uani 0.5 1 d D . P B 1
H42 H 0.982725 0.493012 0.407028 0.087 Uiso 0.5 1 calc R U P B 1
C43 C 0.9222(10) 0.4247(16) 0.2237(15) 0.089(6) Uani 0.5 1 d D . P B 1
H43 H 0.942109 0.391155 0.184126 0.106 Uiso 0.5 1 calc R U P B 1
C44 C 0.8507(11) 0.409(2) 0.2164(13) 0.103(9) Uani 0.5 1 d D . P B 1
H44 H 0.819570 0.382595 0.164765 0.123 Uiso 0.5 1 calc R U P B 1
C45 C 0.8119(9) 0.4764(13) 0.2483(13) 0.074(5) Uani 0.5 1 d D . P B 2
C46 C 0.8584(12) 0.3928(15) 0.2669(15) 0.094(8) Uani 0.5 1 d D . P B 2
H46 H 0.834937 0.332891 0.273525 0.113 Uiso 0.5 1 calc R U P B 2
C47 C 0.9357(11) 0.3879(9) 0.2769(14) 0.086(6) Uani 0.5 1 d D . P B 2
H47 H 0.962529 0.328272 0.281644 0.104 Uiso 0.5 1 calc R U P B 2
C48 C 0.9219(7) 0.5650(8) 0.2589(11) 0.070(4) Uani 0.5 1 d D . P B 2
H48 H 0.945635 0.625097 0.253670 0.084 Uiso 0.5 1 calc R U P B 2
C49 C 0.8449(9) 0.5693(12) 0.2458(13) 0.084(6) Uani 0.5 1 d D . P B 2
H49 H 0.817574 0.628684 0.236105 0.101 Uiso 0.5 1 calc R U P B 2
C55 C 0.3765(16) 0.728(2) 0.092(2) 0.219(14) Uiso 0.75 1 d G . P E -1
C54 C 0.446(2) 0.743(2) 0.1544(18) 0.40(6) Uiso 0.5 1 d G . P E -1
H54 H 0.447446 0.778606 0.205092 0.481 Uiso 0.5 1 calc R U P E -1
C53 C 0.5116(16) 0.706(3) 0.141(2) 0.22(2) Uiso 0.5 1 d G . P E -1
H53 H 0.557818 0.716121 0.182131 0.263 Uiso 0.5 1 calc R U P E -1
C52 C 0.5087(16) 0.653(2) 0.065(3) 0.25(2) Uiso 0.5 1 d G . P E -1
H52 H 0.552985 0.628088 0.055565 0.295 Uiso 0.5 1 calc R U P E -1
C51 C 0.440(2) 0.638(2) 0.003(2) 0.216(19) Uiso 0.5 1 d G . P E -1
H51 H 0.437780 0.602541 -0.048041 0.260 Uiso 0.5 1 calc R U P E -1
C50 C 0.3736(15) 0.675(2) 0.016(2) 0.195(16) Uiso 0.5 1 d G . P E -1
H50 H 0.327406 0.665025 -0.025082 0.234 Uiso 0.5 1 calc R U P E -1
C56 C 0.295(2) 0.749(2) 0.066(3) 0.151(12) Uiso 0.5 1 d . . P E -1
C62 C 0.340(2) 0.635(2) 0.068(3) 0.16(2) Uiso 0.25 1 d G . P F -2
C61 C 0.3883(15) 0.553(3) 0.076(3) 0.118(16) Uiso 0.25 1 d G . P F -2
C60 C 0.359(2) 0.458(2) 0.057(3) 0.136(19) Uiso 0.25 1 d G . P F -2
C59 C 0.281(2) 0.444(2) 0.029(3) 0.113(15) Uiso 0.25 1 d G . P F -2
C58 C 0.2324(15) 0.526(3) 0.020(2) 0.134(19) Uiso 0.25 1 d G . P F -2
C57 C 0.262(2) 0.621(2) 0.040(2) 0.104(13) Uiso 0.25 1 d G . P F -2
C69 C 0.2022(17) 0.338(3) -0.100(3) 0.19(3) Uiso 0.25 1 d G . P G -3
H69 H 0.151476 0.320508 -0.110726 0.226 Uiso 0.25 1 calc R U P G -3
C68 C 0.236(2) 0.401(3) -0.031(3) 0.115(15) Uiso 0.25 1 d G . P G -3
C67 C 0.312(2) 0.426(3) -0.015(2) 0.15(2) Uiso 0.25 1 d G . P G -3
H67 H 0.335029 0.468248 0.030828 0.176 Uiso 0.25 1 calc R U P G -3
C66 C 0.3538(18) 0.389(3) -0.069(3) 0.15(2) Uiso 0.25 1 d G . P G -3
H66 H 0.404516 0.406173 -0.058376 0.178 Uiso 0.25 1 calc R U P G -3
C65 C 0.320(2) 0.326(3) -0.138(3) 0.16(2) Uiso 0.25 1 d G . P G -3
H65 H 0.347484 0.301266 -0.173755 0.192 Uiso 0.25 1 calc R U P G -3
C64 C 0.244(2) 0.300(3) -0.154(2) 0.121(16) Uiso 0.25 1 d G . P G -3
H64 H 0.220964 0.258432 -0.199931 0.145 Uiso 0.25 1 calc R U P G -3
C70 C 0.195460 0.466100 0.028430 0.24(5) Uiso 0.25 1 d . . P G -3


_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 3.1379(5) 2_545 ?
Au1 C1 1.989(7) . ?
Au1 C4 1.974(8) 4_566 ?
Au2 C2 1.988(8) . ?
Au2 C3 2.016(8) 4_575 ?
Fe1 N1 2.146(7) . ?
Fe1 N2 2.132(6) . ?
Fe1 N3 2.140(7) . ?
Fe1 N4 2.154(6) . ?
Fe1 N5 2.202(6) . ?
Fe1 N6 2.184(6) 1_455 ?
N1 C1 1.128(9) . ?
N2 C2 1.123(10) . ?
N3 C3 1.095(10) . ?
N4 C4 1.125(9) . ?
N5 C5 1.348(14) . ?
N5 C9 1.340(14) . ?
N5 C10 1.391(19) . ?
N5 C12 1.390(2) . ?
N6 C42 1.391(2) . ?
N6 C43 1.292(15) . ?
N6 C47 1.389(2) . ?
N6 C48 1.391(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(15) . ?
C7 C8 1.323(15) . ?
C7 C11 1.368(19) . ?
C7 C13 1.414(19) . ?
C7 C14 1.495(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.38(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.40(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.342(14) . ?
C14 C19 1.508(19) . ?
C14 C21 1.43(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(13) . ?
C17 C18 1.52(2) . ?
C17 C20 1.38(2) . ?
C17 C30 1.423(12) . ?
C18 C19 1.45(2) . ?
C18 C22 1.39(2) . ?
C19 C25 1.41(2) . ?
C20 C21 1.41(3) . ?
C20 C26 1.40(3) . ?
C21 C29 1.43(3) . ?
C22 C23 1.40(2) . ?
C22 C32 1.43(2) . ?
C23 C24 1.43(2) . ?
C23 C35 1.41(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.40(3) . ?
C26 C36 1.42(3) . ?
C27 C28 1.42(3) . ?
C27 C39 1.40(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.34(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.350(14) . ?
C31 H31 0.9300 . ?
C31 H31A 0.9300 . ?
C31 C32 1.53(2) . ?
C31 C36 1.36(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.38(3) . ?
C33 C40 1.52(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.40(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(3) . ?
C37 C38 1.40(3) . ?
C37 C45 1.53(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.36(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(2) . ?
C40 C44 1.390(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.37(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.31(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(2) . ?
C45 C49 1.389(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.39(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.375(19) . ?
C49 H49 0.9300 . ?
C55 C54 1.3900 . ?
C55 C50 1.3900 . ?
C55 C56 1.46(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C69 C64 1.3900 . ?
C68 C67 1.3900 . ?
C68 C70 1.63(3) . ?
C67 H67 0.9300 . ?
C67 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 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
C1 Au1 Au2 89.9(2) . 2_545 ?
C4 Au1 Au2 91.3(2) 4_566 2_545 ?
C4 Au1 C1 178.8(3) 4_566 . ?
C2 Au2 Au1 99.4(2) . 2 ?
C2 Au2 C3 176.7(4) . 4_575 ?
C3 Au2 Au1 83.6(2) 4_575 2 ?
N1 Fe1 N4 91.7(3) . . ?
N1 Fe1 N5 89.2(3) . . ?
N1 Fe1 N6 88.4(3) . 1_455 ?
N2 Fe1 N1 179.9(3) . . ?
N2 Fe1 N3 90.7(3) . . ?
N2 Fe1 N4 88.4(3) . . ?
N2 Fe1 N5 90.9(3) . . ?
N2 Fe1 N6 91.6(3) . 1_455 ?
N3 Fe1 N1 89.3(3) . . ?
N3 Fe1 N4 178.0(3) . . ?
N3 Fe1 N5 88.6(2) . . ?
N3 Fe1 N6 89.5(3) . 1_455 ?
N4 Fe1 N5 89.6(3) . . ?
N4 Fe1 N6 92.4(3) . 1_455 ?
N6 Fe1 N5 176.9(2) 1_455 . ?
C1 N1 Fe1 167.6(7) . . ?
C2 N2 Fe1 170.4(7) . . ?
C3 N3 Fe1 168.7(7) . . ?
C4 N4 Fe1 169.9(7) . . ?
C5 N5 Fe1 123.0(6) . . ?
C9 N5 Fe1 122.3(7) . . ?
C9 N5 C5 114.7(8) . . ?
C10 N5 Fe1 122.5(16) . . ?
C12 N5 Fe1 117.6(15) . . ?
C12 N5 C10 120(2) . . ?
C42 N6 Fe1 115.8(8) . 1_655 ?
C43 N6 Fe1 128.1(9) . 1_655 ?
C43 N6 C42 106.6(13) . . ?
C47 N6 C48 118.7(12) . . ?
N1 C1 Au1 179.2(8) . . ?
N2 C2 Au2 175.2(8) . . ?
N3 C3 Au2 176.7(9) . 4_576 ?
N4 C4 Au1 177.6(8) . 4_565 ?
N5 C5 H5 117.9 . . ?
N5 C5 C6 124.2(11) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(11) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C14 122.1(9) . . ?
C8 C7 C6 117.2(9) . . ?
C8 C7 C14 120.5(10) . . ?
C11 C7 C13 117(2) . . ?
C11 C7 C14 120.6(18) . . ?
C13 C7 C14 121.7(17) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(12) . . ?
C9 C8 H8 119.7 . . ?
N5 C9 C8 123.6(11) . . ?
N5 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N5 C10 H10 118.1 . . ?
C11 C10 N5 124(3) . . ?
C11 C10 H10 118.1 . . ?
C7 C11 C10 117(3) . . ?
C7 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
N5 C12 H12 122.7 . . ?
N5 C12 C13 115(2) . . ?
C13 C12 H12 122.7 . . ?
C7 C13 H13A 105.9 . . ?
C7 C13 H13B 105.9 . . ?
C12 C13 C7 126(3) . . ?
C12 C13 H13A 105.9 . . ?
C12 C13 H13B 105.9 . . ?
H13A C13 H13B 106.2 . . ?
C7 C14 C19 119.2(10) . . ?
C15 C14 C7 118.9(9) . . ?
C15 C14 C19 120.0(10) . . ?
C15 C14 C21 115.3(11) . . ?
C21 C14 C7 121.5(11) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(9) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 118.0(10) . . ?
C16 C17 C30 122.5(9) . . ?
C20 C17 C16 118.0(11) . . ?
C20 C17 C30 118.1(12) . . ?
C30 C17 C18 116.8(10) . . ?
C19 C18 C17 117.9(14) . . ?
C22 C18 C17 121.6(14) . . ?
C22 C18 C19 120.3(16) . . ?
C18 C19 C14 115.5(14) . . ?
C25 C19 C14 127.2(13) . . ?
C25 C19 C18 117.1(14) . . ?
C17 C20 C21 119.0(18) . . ?
C17 C20 C26 118.5(15) . . ?
C26 C20 C21 122.1(19) . . ?
C14 C21 C29 120.8(16) . . ?
C20 C21 C14 120.4(16) . . ?
C20 C21 C29 117.5(19) . . ?
C18 C22 C23 120.2(14) . . ?
C18 C22 C32 119.6(15) . . ?
C23 C22 C32 120.1(15) . . ?
C22 C23 C24 119.9(16) . . ?
C22 C23 C35 120.1(15) . . ?
C35 C23 C24 120.0(16) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(17) . . ?
C25 C24 H24 120.3 . . ?
C19 C25 H25 118.6 . . ?
C24 C25 C19 122.7(15) . . ?
C24 C25 H25 118.6 . . ?
C20 C26 C36 121.0(17) . . ?
C27 C26 C20 118.3(17) . . ?
C27 C26 C36 120.5(18) . . ?
C26 C27 C28 120(2) . . ?
C26 C27 C39 118.1(17) . . ?
C39 C27 C28 122(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122(2) . . ?
C29 C28 H28 119.0 . . ?
C21 C29 H29 119.7 . . ?
C28 C29 C21 120.5(18) . . ?
C28 C29 H29 119.7 . . ?
C17 C30 H30 119.5 . . ?
C31 C30 C17 121.1(9) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 H31A 119.9 . . ?
C30 C31 C32 120.7(10) . . ?
C30 C31 C36 120.2(12) . . ?
C32 C31 H31 119.7 . . ?
C36 C31 H31A 119.9 . . ?
C22 C32 C31 117.9(13) . . ?
C33 C32 C22 118.5(15) . . ?
C33 C32 C31 123.4(14) . . ?
C32 C33 C40 120.8(15) . . ?
C34 C33 C32 120.5(15) . . ?
C34 C33 C40 118.7(15) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(18) . . ?
C35 C34 H34 119.2 . . ?
C23 C35 H35 120.8 . . ?
C34 C35 C23 118.3(17) . . ?
C34 C35 H35 120.8 . . ?
C31 C36 C26 118.2(17) . . ?
C31 C36 C37 121.9(17) . . ?
C37 C36 C26 119.5(19) . . ?
C36 C37 C38 119.6(18) . . ?
C36 C37 C45 124.3(18) . . ?
C38 C37 C45 115.1(18) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121(2) . . ?
C39 C38 H38 119.5 . . ?
C27 C39 H39 119.5 . . ?
C38 C39 C27 121(2) . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C33 125.8(13) . . ?
C44 C40 C33 120.0(13) . . ?
C44 C40 C41 113.9(15) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.4(14) . . ?
C42 C41 H41 121.3 . . ?
N6 C42 H42 116.9 . . ?
C41 C42 N6 126.3(13) . . ?
C41 C42 H42 116.9 . . ?
N6 C43 H43 116.0 . . ?
N6 C43 C44 127.9(16) . . ?
C44 C43 H43 116.0 . . ?
C40 C44 H44 119.6 . . ?
C43 C44 C40 120.7(17) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C37 124.9(18) . . ?
C49 C45 C37 116.6(16) . . ?
C49 C45 C46 118.6(16) . . ?
C45 C46 H46 116.1 . . ?
C47 C46 C45 127.8(17) . . ?
C47 C46 H46 116.1 . . ?
N6 C47 H47 123.6 . . ?
C46 C47 N6 112.8(16) . . ?
C46 C47 H47 123.6 . . ?
N6 C48 H48 116.1 . . ?
C49 C48 N6 127.8(13) . . ?
C49 C48 H48 116.1 . . ?
C45 C49 H49 123.2 . . ?
C48 C49 C45 113.5(14) . . ?
C48 C49 H49 123.2 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 147(3) . . ?
C50 C55 C56 93(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C55 C50 H50 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 H50 120.0 . . ?
C61 C62 C57 120.0 . . ?
C62 C61 C60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C57 C62 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C64 C69 H69 120.0 . . ?
C69 C68 C70 128(3) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 C70 112(3) . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C69 C64 H64 120.0 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 H64 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C5 C6 177.0(11) . . . . ?
Fe1 N5 C9 C8 -174.9(11) . . . . ?
Fe1 N5 C10 C11 171(3) . . . . ?
Fe1 N5 C12 C13 -178(2) . . . . ?
Fe1 N6 C42 C41 -175.0(15) 1_655 . . . ?
Fe1 N6 C43 C44 176(2) 1_655 . . . ?
Fe1 N6 C47 C46 178.5(14) 1_655 . . . ?
Fe1 N6 C48 C49 -179.3(15) 1_655 . . . ?
N5 C5 C6 C7 4(2) . . . . ?
N5 C10 C11 C7 15(5) . . . . ?
N5 C12 C13 C7 -2(5) . . . . ?
N6 C43 C44 C40 -19(5) . . . . ?
N6 C48 C49 C45 -4(3) . . . . ?
C5 N5 C9 C8 3(2) . . . . ?
C5 C6 C7 C8 -9(2) . . . . ?
C5 C6 C7 C14 176.4(13) . . . . ?
C6 C7 C8 C9 11(2) . . . . ?
C6 C7 C14 C15 -46.0(18) . . . . ?
C6 C7 C14 C19 118.3(15) . . . . ?
C7 C8 C9 N5 -9(2) . . . . ?
C7 C14 C15 C16 -175.4(11) . . . . ?
C7 C14 C19 C18 174.3(14) . . . . ?
C7 C14 C19 C25 -1(3) . . . . ?
C7 C14 C21 C20 179.0(17) . . . . ?
C7 C14 C21 C29 -15(3) . . . . ?
C8 C7 C14 C15 139.7(13) . . . . ?
C8 C7 C14 C19 -55.9(19) . . . . ?
C9 N5 C5 C6 -1(2) . . . . ?
C10 N5 C12 C13 0(4) . . . . ?
C11 C7 C13 C12 10(5) . . . . ?
C11 C7 C14 C15 -141(2) . . . . ?
C11 C7 C14 C21 63(3) . . . . ?
C12 N5 C10 C11 -7(5) . . . . ?
C13 C7 C11 C10 -15(4) . . . . ?
C13 C7 C14 C15 48(2) . . . . ?
C13 C7 C14 C21 -107(2) . . . . ?
C14 C7 C8 C9 -174.1(13) . . . . ?
C14 C7 C11 C10 174(3) . . . . ?
C14 C7 C13 C12 -180(3) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C14 C19 C25 C24 169(2) . . . . ?
C14 C21 C29 C28 -165(3) . . . . ?
C15 C14 C19 C18 -22(2) . . . . ?
C15 C14 C19 C25 163.0(18) . . . . ?
C15 C14 C21 C20 23(3) . . . . ?
C15 C14 C21 C29 -171.1(19) . . . . ?
C15 C16 C17 C18 -18.9(19) . . . . ?
C15 C16 C17 C20 14(2) . . . . ?
C15 C16 C17 C30 -179.7(12) . . . . ?
C16 C17 C18 C19 16(2) . . . . ?
C16 C17 C18 C22 -169.5(16) . . . . ?
C16 C17 C20 C21 -9(3) . . . . ?
C16 C17 C20 C26 177.8(18) . . . . ?
C16 C17 C30 C31 177.3(12) . . . . ?
C17 C18 C19 C14 3(2) . . . . ?
C17 C18 C19 C25 179.2(16) . . . . ?
C17 C18 C22 C23 -177.3(17) . . . . ?
C17 C18 C22 C32 2(3) . . . . ?
C17 C20 C21 C14 -9(3) . . . . ?
C17 C20 C21 C29 -176(2) . . . . ?
C17 C20 C26 C27 177(2) . . . . ?
C17 C20 C26 C36 -8(4) . . . . ?
C17 C30 C31 C32 -19(2) . . . . ?
C17 C30 C31 C36 19(2) . . . . ?
C18 C17 C30 C31 16.3(19) . . . . ?
C18 C19 C25 C24 -6(3) . . . . ?
C18 C22 C23 C24 2(3) . . . . ?
C18 C22 C23 C35 -176(2) . . . . ?
C18 C22 C32 C31 -4(3) . . . . ?
C18 C22 C32 C33 -178.8(19) . . . . ?
C19 C14 C15 C16 20(2) . . . . ?
C19 C18 C22 C23 -3(3) . . . . ?
C19 C18 C22 C32 176.2(18) . . . . ?
C20 C17 C30 C31 -16(2) . . . . ?
C20 C21 C29 C28 1(4) . . . . ?
C20 C26 C27 C28 -4(4) . . . . ?
C20 C26 C27 C39 180(3) . . . . ?
C20 C26 C36 C31 11(4) . . . . ?
C20 C26 C36 C37 -177(2) . . . . ?
C21 C14 C15 C16 -18(2) . . . . ?
C21 C20 C26 C27 4(4) . . . . ?
C21 C20 C26 C36 179(2) . . . . ?
C22 C18 C19 C14 -171.2(17) . . . . ?
C22 C18 C19 C25 5(3) . . . . ?
C22 C23 C24 C25 -3(4) . . . . ?
C22 C23 C35 C34 -10(4) . . . . ?
C22 C32 C33 C34 1(3) . . . . ?
C22 C32 C33 C40 -175.8(18) . . . . ?
C23 C22 C32 C31 175.5(17) . . . . ?
C23 C22 C32 C33 0(3) . . . . ?
C23 C24 C25 C19 5(4) . . . . ?
C24 C23 C35 C34 171(3) . . . . ?
C26 C20 C21 C14 164(2) . . . . ?
C26 C20 C21 C29 -3(4) . . . . ?
C26 C27 C28 C29 2(5) . . . . ?
C26 C27 C39 C38 -2(5) . . . . ?
C26 C36 C37 C38 -2(4) . . . . ?
C26 C36 C37 C45 -170(2) . . . . ?
C27 C26 C36 C31 -175(2) . . . . ?
C27 C26 C36 C37 -3(4) . . . . ?
C27 C28 C29 C21 -1(5) . . . . ?
C28 C27 C39 C38 -179(3) . . . . ?
C30 C17 C18 C19 177.9(15) . . . . ?
C30 C17 C18 C22 -8(2) . . . . ?
C30 C17 C20 C21 -176.2(17) . . . . ?
C30 C17 C20 C26 11(3) . . . . ?
C30 C31 C32 C22 12(2) . . . . ?
C30 C31 C32 C33 -172.9(18) . . . . ?
C30 C31 C36 C26 -16(3) . . . . ?
C30 C31 C36 C37 172(2) . . . . ?
C31 C32 C33 C34 -174(2) . . . . ?
C31 C32 C33 C40 9(3) . . . . ?
C31 C36 C37 C38 170(2) . . . . ?
C31 C36 C37 C45 1(4) . . . . ?
C32 C22 C23 C24 -177(2) . . . . ?
C32 C22 C23 C35 4(3) . . . . ?
C32 C33 C34 C35 -7(4) . . . . ?
C32 C33 C40 C41 42(3) . . . . ?
C32 C33 C40 C44 -145(3) . . . . ?
C33 C34 C35 C23 11(5) . . . . ?
C33 C40 C41 C42 -179(2) . . . . ?
C33 C40 C44 C43 -178(2) . . . . ?
C34 C33 C40 C41 -134(3) . . . . ?
C34 C33 C40 C44 38(4) . . . . ?
C35 C23 C24 C25 175(3) . . . . ?
C36 C26 C27 C28 -178(3) . . . . ?
C36 C26 C27 C39 5(4) . . . . ?
C36 C37 C38 C39 5(4) . . . . ?
C36 C37 C45 C46 115(3) . . . . ?
C36 C37 C45 C49 -65(3) . . . . ?
C37 C38 C39 C27 -3(5) . . . . ?
C37 C45 C46 C47 175(2) . . . . ?
C37 C45 C49 C48 -177.6(17) . . . . ?
C38 C37 C45 C46 -54(3) . . . . ?
C38 C37 C45 C49 127(2) . . . . ?
C39 C27 C28 C29 179(3) . . . . ?
C40 C33 C34 C35 170(3) . . . . ?
C40 C41 C42 N6 8(3) . . . . ?
C41 C40 C44 C43 -4(4) . . . . ?
C42 N6 C43 C44 32(4) . . . . ?
C43 N6 C42 C41 -26(2) . . . . ?
C44 C40 C41 C42 8(3) . . . . ?
C45 C37 C38 C39 174(3) . . . . ?
C45 C46 C47 N6 9(4) . . . . ?
C46 C45 C49 C48 3(3) . . . . ?
C47 N6 C48 C49 8(2) . . . . ?
C48 N6 C47 C46 -9(2) . . . . ?
C49 C45 C46 C47 -6(4) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 C55 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C56 C55 C54 C53 -175(4) . . . . ?
C56 C55 C50 C51 177(2) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C64 C69 C68 C70 169(3) . . . . ?
C70 C68 C67 C66 -171(3) . . . . ?

_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 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# 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_ao335_16dipypyrau_220k_auto
_database_code_depnum_ccdc_archive 'CCDC 2522898'
loop_
_audit_author_name
_audit_author_address
'CARLOS BARTUAL-MURGUI'
;University of Valencia
Spain
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 Au2 Fe N6, C5.25 H5.25, 0.25(C7 H5)'
_chemical_formula_sum            'C37 H22.50 Au2 Fe N6'
_chemical_formula_weight         1000.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeAuCN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2575(3)
_cell_length_b                   13.3689(2)
_cell_length_c                   15.6321(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.192(2)
_cell_angle_gamma                90
_cell_volume                     3682.18(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10628
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      73.0720
_cell_measurement_theta_min      2.4730
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.265
_exptl_absorpt_coefficient_mu    18.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.102a (Rigaku Oxford Diffraction, 2023)
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    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.666
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -35.00   0.50    2.80    --  -49.17 -61.00 112.00  170
  2  ω    -63.00  23.00   0.50    2.80    --  -49.17  61.00-109.00  172
  3  ω     35.00 120.00   0.50    2.80    --   49.17  61.00-109.00  170
  4  ω    -22.00  63.00   0.50    2.80    --   49.17 -61.00 112.00  170
  5  ω   -117.00 -31.00   0.50    2.05    -- -103.00  61.00-109.00  172
  6  ω   -174.00 -89.00   0.50    2.05    -- -103.00 -61.00 112.00  170
  7  ω     89.00 175.00   0.50    2.05    --  103.32  61.00-109.00  172
  8  ω     32.00 118.00   0.50    2.05    --  103.32 -61.00 112.00  172
  9  ω   -118.00 -73.00   0.50    2.80    --  -49.17-125.00-180.00   90
 10  ω   -118.00 -73.00   0.50    2.80    --  -49.17-125.00-150.00   90
 11  ω   -118.00 -73.00   0.50    2.80    --  -49.17-125.00-120.00   90
 12  ω   -174.00 -90.00   0.50    2.05    -- -103.00 -57.00-180.00  168
 13  ω   -116.00 -31.00   0.50    2.05    -- -103.00  57.00   0.00  170
 14  ω   -115.00 -86.00   0.50    2.05    -- -103.00  57.00   0.00   58
 15  ω    104.00 174.00   0.50    2.05    --  103.32  38.00   0.00  140
 16  ω     36.00 102.00   0.50    2.05    --  103.32-125.00 -30.00  132
 17  ω     38.00  80.00   0.50    2.05    --  103.32 -99.00 -90.00   84
 18  ω     38.00  94.00   0.50    2.05    --  103.32 -99.00  90.00  112
 19  ω     35.00  96.00   0.50    2.05    --  103.32 -99.00 -30.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0492471000
_diffrn_orient_matrix_UB_12      -0.0824433000
_diffrn_orient_matrix_UB_13      -0.0257410000
_diffrn_orient_matrix_UB_21      0.0509819000
_diffrn_orient_matrix_UB_22      -0.0012259000
_diffrn_orient_matrix_UB_23      0.0956132000
_diffrn_orient_matrix_UB_31      -0.0511943000
_diffrn_orient_matrix_UB_32      -0.0805189000
_diffrn_orient_matrix_UB_33      0.0248624000
_diffrn_oxdiff_ac3_digest_hkl    41adb565845e30fee2366c6a3e820a98d7d7fd
_diffrn_oxdiff_digest_hkl        
;
0136f238b501618261f3873c0743ba0896441f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5330
_reflns_number_total             7484
_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 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.166
_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     523
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.039
_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)+(0.0668P)²+22.9166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C6
 1.39 with sigma of 0.002
 N5-C10
 1.39 with sigma of 0.002
 C13-C7
 1.39 with sigma of 0.002
 N6-C43
 1.39 with sigma of 0.002
 N6-C42
 1.39 with sigma of 0.002
 C46-C45
 1.39 with sigma of 0.002
 C47-N6
 1.39 with sigma of 0.002
 C41-C40
 1.39 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C12) = Uanis(C9) = Uanis(C8) = Uanis(C11) = Uanis(C6) =
Uanis(C5) = Uanis(C10)
4. Others
 Fixed Sof: C5(0.75) H5(0.75) C6(0.75) H6(0.75) C8(0.75) H8(0.75) C9(0.75)
 H9(0.75) C10(0.25) H10(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25) C13(0.25)
 H13(0.25) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5)
 H29(0.5) H31(0.5) H31A(0.5) C32(0.5) C33(0.5) C34(0.5) H34(0.5) C35(0.5)
 H35(0.5) C36(0.5) C37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5)
 C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5)
 C45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5)
 H49(0.5) C55(0.75) C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5) H52(0.5)
 C51(0.5) H51(0.5) C50(0.5) H50(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C62(0.25) H62(0.25) C61(0.25) H61(0.25) C60(0.25) H60(0.25) C59(0.25)
 H59(0.25) C58(0.25) H58(0.25) C57(0.25) C69(0.25) C68(0.25) H68(0.25)
 C67(0.25) H67(0.25) C66(0.25) H66(0.25) C65(0.25) H65(0.25) C64(0.25)
 H64(0.25) C70(0.25)
 Fixed X: C70(0.21561)
 Fixed Y: C70(0.4676)
 Fixed Z: C70(0.03084)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C31(H31A), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C54(H54), C53(H53),
  C52(H52), C51(H51), C50(H50), C62(H62), C61(H61), C60(H60), C59(H59),
 C58(H58), C68(H68), C67(H67), C66(H66), C65(H65), C64(H64)
5.b Fitted hexagon refined as free rotating group:
 C55(C54,C53,C52,C51,C50), C62(C61,C60,C59,C58,C57), C69(C68,C67,C66,C65,C64)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
;
_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 0.10128(2) 0.26109(3) 0.55891(3) 0.05215(14) Uani 1 1 d . . . . .
Au2 Au 0.07145(2) 0.73373(3) 0.02976(3) 0.05194(14) Uani 1 1 d . . . . .
Fe1 Fe 0.08965(7) 0.50133(9) 0.29720(9) 0.0365(3) Uani 1 1 d . . . . .
N1 N 0.1070(5) 0.4060(7) 0.4035(6) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.0711(5) 0.5968(6) 0.1918(6) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.0862(4) 0.6187(6) 0.3804(6) 0.0526(19) Uani 1 1 d . . . . .
N4 N 0.0948(5) 0.3856(7) 0.2115(6) 0.056(2) Uani 1 1 d . . . . .
N5 N 0.2084(4) 0.5220(6) 0.3231(5) 0.0506(18) Uani 1 1 d D . . . .
N6 N 0.9727(4) 0.4810(7) 0.2795(6) 0.066(3) Uani 1 1 d D . . . .
C1 C 0.1073(6) 0.3524(8) 0.4607(8) 0.061(3) Uani 1 1 d . . . . .
C2 C 0.0680(5) 0.6456(7) 0.1307(7) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.0816(5) 0.6755(7) 0.4325(7) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.0963(5) 0.3309(8) 0.1569(7) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.2515(8) 0.5324(12) 0.4065(10) 0.0658(18) Uani 0.75 1 d . . P A 1
H5 H 0.228637 0.534377 0.453766 0.079 Uiso 0.75 1 calc R U P A 1
C6 C 0.3293(8) 0.5402(12) 0.4229(8) 0.0658(18) Uani 0.75 1 d D . P A 1
H6 H 0.358701 0.543891 0.481987 0.079 Uiso 0.75 1 calc R U P A 1
C7 C 0.3657(6) 0.5429(10) 0.3552(7) 0.075(3) Uani 1 1 d D . . . .
C8 C 0.3184(8) 0.5238(12) 0.2752(10) 0.0658(18) Uani 0.75 1 d . . P A 1
H8 H 0.340469 0.510260 0.228472 0.079 Uiso 0.75 1 calc R U P A 1
C9 C 0.2416(8) 0.5225(12) 0.2562(10) 0.0658(18) Uani 0.75 1 d . . P A 1
H9 H 0.212186 0.522016 0.197049 0.079 Uiso 0.75 1 calc R U P A 1
C10 C 0.2592(19) 0.443(2) 0.332(3) 0.0658(18) Uani 0.25 1 d D . P A 2
H10 H 0.240342 0.377138 0.330567 0.079 Uiso 0.25 1 calc R U P A 2
C11 C 0.336(2) 0.456(4) 0.343(3) 0.0658(18) Uani 0.25 1 d . . P A 2
H11 H 0.367497 0.400595 0.340684 0.079 Uiso 0.25 1 calc R U P A 2
C12 C 0.239(2) 0.609(4) 0.321(3) 0.0658(18) Uani 0.25 1 d . . P A 2
H12 H 0.207965 0.665817 0.313996 0.079 Uiso 0.25 1 calc R U P A 2
C13 C 0.3159(19) 0.622(2) 0.327(3) 0.0658(18) Uani 0.25 1 d D . P A 2
H13 H 0.334002 0.684084 0.312603 0.079 Uiso 0.25 1 calc R U P A 2
C14 C 0.4486(6) 0.5569(11) 0.3697(9) 0.089(4) Uani 1 1 d . . . . .
C15 C 0.4847(6) 0.6287(8) 0.4282(8) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.457104 0.663313 0.461811 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5612(6) 0.6523(9) 0.4395(8) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.583644 0.703180 0.479197 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6038(6) 0.6018(9) 0.3931(8) 0.068(3) Uani 1 1 d . . . . .
C18 C 0.5702(10) 0.5023(16) 0.3465(14) 0.041(4) Uani 0.5 1 d . . P B 1
C19 C 0.4930(10) 0.4770(14) 0.3408(14) 0.046(4) Uani 0.5 1 d . . P B 1
C20 C 0.5689(10) 0.5497(16) 0.3192(14) 0.042(4) Uani 0.5 1 d . . P B 2
C21 C 0.4892(10) 0.5298(16) 0.3035(14) 0.051(5) Uani 0.5 1 d . . P B 2
C22 C 0.6168(10) 0.4412(15) 0.3105(13) 0.047(4) Uani 0.5 1 d . . P B 1
C23 C 0.5841(10) 0.3509(13) 0.2656(14) 0.052(5) Uani 0.5 1 d . . P B 1
C24 C 0.5081(12) 0.3266(17) 0.2600(19) 0.079(8) Uani 0.5 1 d . . P B 1
H24 H 0.487136 0.267915 0.230321 0.094 Uiso 0.5 1 calc R U P B 1
C25 C 0.4653(11) 0.3851(16) 0.2961(15) 0.062(6) Uani 0.5 1 d . . P B 1
H25 H 0.415057 0.365649 0.292243 0.075 Uiso 0.5 1 calc R U P B 1
C26 C 0.6135(12) 0.4997(15) 0.2641(14) 0.055(5) Uani 0.5 1 d . . P B 2
C27 C 0.5760(11) 0.4343(16) 0.1982(15) 0.062(5) Uani 0.5 1 d . . P B 2
C28 C 0.4943(13) 0.421(2) 0.1845(19) 0.088(8) Uani 0.5 1 d . . P B 2
H28 H 0.468812 0.377395 0.139218 0.106 Uiso 0.5 1 calc R U P B 2
C29 C 0.4548(12) 0.4655(17) 0.2314(18) 0.068(6) Uani 0.5 1 d . . P B 2
H29 H 0.402100 0.455117 0.217393 0.081 Uiso 0.5 1 calc R U P B 2
C30 C 0.6824(6) 0.6242(9) 0.4017(8) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.705579 0.676484 0.439354 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7241(6) 0.5716(9) 0.3567(8) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.770724 0.596376 0.350857 0.083 Uiso 0.5 1 calc R U P C 1
H31A H 0.777258 0.571950 0.378087 0.083 Uiso 0.5 1 calc R U P D 2
C32 C 0.6927(10) 0.4694(15) 0.3152(12) 0.041(4) Uani 0.5 1 d . . P B 1
C33 C 0.7378(9) 0.4053(15) 0.2778(15) 0.052(5) Uani 0.5 1 d . . P B 1
C34 C 0.7062(12) 0.3145(16) 0.2370(16) 0.067(6) Uani 0.5 1 d . . P B 1
H34 H 0.736200 0.270191 0.214094 0.081 Uiso 0.5 1 calc R U P B 1
C35 C 0.6309(12) 0.2912(18) 0.231(2) 0.090(10) Uani 0.5 1 d . . P B 1
H35 H 0.610823 0.231778 0.202179 0.108 Uiso 0.5 1 calc R U P B 1
C36 C 0.6919(11) 0.5185(16) 0.2819(16) 0.054(5) Uani 0.5 1 d . . P B 2
C37 C 0.7334(11) 0.4678(16) 0.2322(14) 0.052(5) Uani 0.5 1 d . . P B 2
C38 C 0.6958(14) 0.402(2) 0.1674(16) 0.076(7) Uani 0.5 1 d . . P B 2
H38 H 0.724082 0.365053 0.135745 0.091 Uiso 0.5 1 calc R U P B 2
C39 C 0.6180(13) 0.387(2) 0.1476(15) 0.072(6) Uani 0.5 1 d . . P B 2
H39 H 0.593799 0.345609 0.100142 0.086 Uiso 0.5 1 calc R U P B 2
C40 C 0.8184(11) 0.429(2) 0.2821(13) 0.054(5) Uani 0.5 1 d D . P B 1
C41 C 0.8715(12) 0.4575(15) 0.3594(13) 0.068(6) Uani 0.5 1 d D . P B 1
H41 H 0.857470 0.463398 0.412919 0.081 Uiso 0.5 1 calc R U P B 1
C42 C 0.9478(10) 0.4780(15) 0.3562(8) 0.058(5) Uani 0.5 1 d D . P B 1
H42 H 0.983831 0.490360 0.410331 0.070 Uiso 0.5 1 calc R U P B 1
C43 C 0.9217(11) 0.4225(19) 0.2183(16) 0.086(9) Uani 0.5 1 d D . P B 1
H43 H 0.939694 0.392107 0.173490 0.103 Uiso 0.5 1 calc R U P B 1
C44 C 0.8523(16) 0.406(2) 0.217(2) 0.077(9) Uani 0.5 1 d . . P B 1
H44 H 0.821836 0.375295 0.166236 0.093 Uiso 0.5 1 calc R U P B 1
C45 C 0.8180(12) 0.4802(18) 0.2488(14) 0.052(5) Uani 0.5 1 d D . P B 2
C46 C 0.8617(17) 0.3937(18) 0.2658(19) 0.073(9) Uani 0.5 1 d D . P B 2
H46 H 0.836141 0.333910 0.271062 0.088 Uiso 0.5 1 calc R U P B 2
C47 C 0.9394(13) 0.3872(11) 0.2758(14) 0.067(7) Uani 0.5 1 d D . P B 2
H47 H 0.966156 0.326631 0.279670 0.081 Uiso 0.5 1 calc R U P B 2
C48 C 0.9277(10) 0.5730(15) 0.2588(12) 0.051(5) Uani 0.5 1 d . . P B 2
H48 H 0.951340 0.634388 0.254134 0.061 Uiso 0.5 1 calc R U P B 2
C49 C 0.8511(11) 0.5682(14) 0.2465(14) 0.053(5) Uani 0.5 1 d . . P B 2
H49 H 0.821834 0.626931 0.236427 0.064 Uiso 0.5 1 calc R U P B 2
C55 C 0.3625(10) 0.7185(16) 0.0720(16) 0.144(10) Uiso 0.75 1 d G . P . .
C54 C 0.4231(14) 0.7455(15) 0.1426(14) 0.115(11) Uiso 0.5 1 d G . P E -1
H54 H 0.414600 0.784515 0.189108 0.139 Uiso 0.5 1 calc R U P E -1
C53 C 0.4963(11) 0.7150(17) 0.1444(14) 0.119(11) Uiso 0.5 1 d G . P E -1
H53 H 0.537226 0.733226 0.192164 0.142 Uiso 0.5 1 calc R U P E -1
C52 C 0.5089(10) 0.6573(18) 0.0756(18) 0.137(13) Uiso 0.5 1 d G . P E -1
H52 H 0.558325 0.636643 0.076851 0.164 Uiso 0.5 1 calc R U P E -1
C51 C 0.4483(15) 0.6303(17) 0.0050(15) 0.125(12) Uiso 0.5 1 d G . P E -1
H51 H 0.456798 0.591346 -0.041518 0.151 Uiso 0.5 1 calc R U P E -1
C50 C 0.3751(12) 0.6609(17) 0.0032(14) 0.133(13) Uiso 0.5 1 d G . P E -1
H50 H 0.334170 0.642633 -0.044575 0.159 Uiso 0.5 1 calc R U P E -1
C56 C 0.287(2) 0.759(2) 0.073(2) 0.105(10) Uiso 0.5 1 d . . P E -1
H56A H 0.263274 0.713922 0.106675 0.157 Uiso 0.5 1 calc R U P E -1
H56B H 0.255441 0.763836 0.012803 0.157 Uiso 0.5 1 calc R U P E -1
H56C H 0.293118 0.824238 0.100466 0.157 Uiso 0.5 1 calc R U P E -1
C62 C 0.3904(13) 0.557(2) 0.077(2) 0.073(12) Uiso 0.25 1 d G . P E -2
H62 H 0.443091 0.567297 0.094827 0.088 Uiso 0.25 1 calc R U P E -2
C61 C 0.3619(17) 0.460(2) 0.059(2) 0.089(15) Uiso 0.25 1 d G . P E -2
H61 H 0.395285 0.405690 0.065661 0.107 Uiso 0.25 1 calc R U P E -2
C60 C 0.2839(19) 0.4446(19) 0.033(3) 0.079(13) Uiso 0.25 1 d G . P E -2
H60 H 0.264625 0.379451 0.020758 0.095 Uiso 0.25 1 calc R U P E -2
C59 C 0.2345(14) 0.525(2) 0.023(2) 0.106(19) Uiso 0.25 1 d G . P E -2
H59 H 0.181770 0.514818 0.005021 0.127 Uiso 0.25 1 calc R U P E -2
C58 C 0.2630(16) 0.622(2) 0.041(2) 0.064(11) Uiso 0.25 1 d G . P E -2
H58 H 0.229574 0.676425 0.034187 0.076 Uiso 0.25 1 calc R U P E -2
C57 C 0.3409(17) 0.6375(18) 0.067(2) 0.089(16) Uiso 0.25 1 d G . P E -2
C69 C 0.2422(19) 0.415(3) -0.024(2) 0.071(12) Uiso 0.25 1 d G . P F -3
C68 C 0.3163(17) 0.409(3) -0.031(2) 0.072(12) Uiso 0.25 1 d G . P F -3
H68 H 0.355561 0.442035 0.010567 0.086 Uiso 0.25 1 calc R U P F -3
C67 C 0.3324(19) 0.355(3) -0.100(3) 0.12(2) Uiso 0.25 1 d G . P F -3
H67 H 0.382562 0.351027 -0.104589 0.147 Uiso 0.25 1 calc R U P F -3
C66 C 0.274(3) 0.306(3) -0.161(2) 0.13(2) Uiso 0.25 1 d G . P F -3
H66 H 0.285274 0.269731 -0.207564 0.158 Uiso 0.25 1 calc R U P F -3
C65 C 0.200(2) 0.312(3) -0.154(2) 0.11(2) Uiso 0.25 1 d G . P F -3
H65 H 0.160985 0.279441 -0.195384 0.138 Uiso 0.25 1 calc R U P F -3
C64 C 0.1841(15) 0.367(3) -0.085(3) 0.13(2) Uiso 0.25 1 d G . P F -3
H64 H 0.133983 0.370449 -0.080228 0.150 Uiso 0.25 1 calc R U P F -3
C70 C 0.215610 0.467600 0.030840 0.14(3) Uiso 0.25 1 d . . P F -3


_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 3.1161(5) 2_545 ?
Au1 C1 1.986(12) . ?
Au1 C4 1.985(11) 4_566 ?
Au2 C2 1.984(10) . ?
Au2 C3 1.992(11) 4_575 ?
Fe1 N1 2.051(10) . ?
Fe1 N2 2.041(8) . ?
Fe1 N3 2.049(8) . ?
Fe1 N4 2.064(10) . ?
Fe1 N5 2.117(8) . ?
Fe1 N6 2.097(8) 1_455 ?
N1 C1 1.146(13) . ?
N2 C2 1.146(12) . ?
N3 C3 1.133(12) . ?
N4 C4 1.131(13) . ?
N5 C5 1.342(16) . ?
N5 C9 1.339(17) . ?
N5 C10 1.390(2) . ?
N5 C12 1.30(5) . ?
N6 C42 1.391(2) . ?
N6 C43 1.389(2) . ?
N6 C47 1.389(2) . ?
N6 C48 1.47(2) . ?
C5 H5 0.9400 . ?
C5 C6 1.379(19) . ?
C6 H6 0.9400 . ?
C6 C7 1.390(2) . ?
C7 C8 1.344(17) . ?
C7 C11 1.27(5) . ?
C7 C13 1.390(2) . ?
C7 C14 1.483(15) . ?
C8 H8 0.9400 . ?
C8 C9 1.35(2) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.39(6) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C12 C13 1.39(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.370(15) . ?
C14 C19 1.48(2) . ?
C14 C21 1.47(2) . ?
C15 H15 0.9400 . ?
C15 C16 1.397(15) . ?
C16 H16 0.9400 . ?
C16 C17 1.372(15) . ?
C17 C18 1.56(2) . ?
C17 C20 1.36(2) . ?
C17 C30 1.437(15) . ?
C18 C19 1.43(3) . ?
C18 C22 1.40(3) . ?
C19 C25 1.44(3) . ?
C20 C21 1.43(3) . ?
C20 C26 1.49(3) . ?
C21 C29 1.43(3) . ?
C22 C23 1.44(2) . ?
C22 C32 1.42(2) . ?
C23 C24 1.40(3) . ?
C23 C35 1.38(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.33(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.39(3) . ?
C26 C36 1.41(3) . ?
C27 C28 1.46(3) . ?
C27 C39 1.39(3) . ?
C28 H28 0.9400 . ?
C28 C29 1.30(3) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C30 C31 1.359(16) . ?
C31 H31 0.9400 . ?
C31 H31A 0.9400 . ?
C31 C32 1.56(2) . ?
C31 C36 1.36(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.42(3) . ?
C33 C40 1.49(3) . ?
C34 H34 0.9400 . ?
C34 C35 1.39(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.40(3) . ?
C37 C38 1.38(3) . ?
C37 C45 1.51(3) . ?
C38 H38 0.9400 . ?
C38 C39 1.39(3) . ?
C39 H39 0.9400 . ?
C40 C41 1.390(2) . ?
C40 C44 1.35(3) . ?
C41 H41 0.9400 . ?
C41 C42 1.43(3) . ?
C42 H42 0.9400 . ?
C43 H43 0.9400 . ?
C43 C44 1.28(3) . ?
C44 H44 0.9400 . ?
C45 C46 1.390(2) . ?
C45 C49 1.33(3) . ?
C46 H46 0.9400 . ?
C46 C47 1.39(4) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C48 C49 1.36(3) . ?
C49 H49 0.9400 . ?
C55 C54 1.3900 . ?
C55 C50 1.3900 . ?
C55 C56 1.48(4) . ?
C55 C57 1.15(3) . ?
C54 H54 0.9400 . ?
C54 C53 1.3900 . ?
C53 H53 0.9400 . ?
C53 C52 1.3900 . ?
C52 H52 0.9400 . ?
C52 C51 1.3900 . ?
C51 H51 0.9400 . ?
C51 C50 1.3900 . ?
C50 H50 0.9400 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C62 H62 0.9400 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C61 H61 0.9400 . ?
C61 C60 1.3900 . ?
C60 H60 0.9400 . ?
C60 C59 1.3900 . ?
C59 H59 0.9400 . ?
C59 C58 1.3900 . ?
C58 H58 0.9400 . ?
C58 C57 1.3900 . ?
C69 C68 1.3900 . ?
C69 C64 1.3900 . ?
C69 C70 1.29(3) . ?
C68 H68 0.9400 . ?
C68 C67 1.3900 . ?
C67 H67 0.9400 . ?
C67 C66 1.3900 . ?
C66 H66 0.9400 . ?
C66 C65 1.3900 . ?
C65 H65 0.9400 . ?
C65 C64 1.3900 . ?
C64 H64 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 89.0(3) . 2_545 ?
C4 Au1 Au2 91.4(3) 4_566 2_545 ?
C4 Au1 C1 179.4(4) 4_566 . ?
C2 Au2 Au1 100.6(3) . 2 ?
C2 Au2 C3 176.4(4) . 4_575 ?
C3 Au2 Au1 82.8(3) 4_575 2 ?
N1 Fe1 N4 92.1(3) . . ?
N1 Fe1 N5 89.6(3) . . ?
N1 Fe1 N6 87.8(4) . 1_455 ?
N2 Fe1 N1 179.3(4) . . ?
N2 Fe1 N3 90.4(3) . . ?
N2 Fe1 N4 88.3(3) . . ?
N2 Fe1 N5 91.0(3) . . ?
N2 Fe1 N6 91.5(4) . 1_455 ?
N3 Fe1 N1 89.2(4) . . ?
N3 Fe1 N4 178.4(3) . . ?
N3 Fe1 N5 88.8(3) . . ?
N3 Fe1 N6 89.1(3) . 1_455 ?
N4 Fe1 N5 90.2(3) . . ?
N4 Fe1 N6 92.0(3) . 1_455 ?
N6 Fe1 N5 176.7(3) 1_455 . ?
C1 N1 Fe1 171.6(9) . . ?
C2 N2 Fe1 172.1(8) . . ?
C3 N3 Fe1 171.9(8) . . ?
C4 N4 Fe1 171.6(8) . . ?
C5 N5 Fe1 120.6(8) . . ?
C9 N5 Fe1 120.1(8) . . ?
C9 N5 C5 119.2(11) . . ?
C10 N5 Fe1 122.8(19) . . ?
C12 N5 Fe1 123(2) . . ?
C12 N5 C10 114(3) . . ?
C42 N6 Fe1 116.2(9) . 1_655 ?
C43 N6 Fe1 129.7(11) . 1_655 ?
C43 N6 C42 105.4(15) . . ?
C47 N6 C48 122.2(14) . . ?
N1 C1 Au1 176.7(10) . . ?
N2 C2 Au2 175.2(9) . . ?
N3 C3 Au2 175.4(9) . 4_576 ?
N4 C4 Au1 177.7(9) . 4_565 ?
N5 C5 H5 119.9 . . ?
N5 C5 C6 120.1(13) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.3(12) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C14 124.0(11) . . ?
C8 C7 C6 112.6(11) . . ?
C8 C7 C14 123.2(11) . . ?
C11 C7 C13 116(3) . . ?
C11 C7 C14 121(2) . . ?
C13 C7 C14 121(2) . . ?
C7 C8 H8 117.2 . . ?
C7 C8 C9 125.6(14) . . ?
C9 C8 H8 117.2 . . ?
N5 C9 C8 118.9(14) . . ?
N5 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N5 C10 H10 118.6 . . ?
C11 C10 N5 123(4) . . ?
C11 C10 H10 118.6 . . ?
C7 C11 C10 121(4) . . ?
C7 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
N5 C12 H12 118.4 . . ?
N5 C12 C13 123(4) . . ?
C13 C12 H12 118.4 . . ?
C7 C13 H13 120.4 . . ?
C12 C13 C7 119(3) . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C7 119.0(10) . . ?
C15 C14 C19 120.1(11) . . ?
C15 C14 C21 113.5(13) . . ?
C19 C14 C7 118.7(12) . . ?
C21 C14 C7 123.1(12) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(10) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(11) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 117.2(12) . . ?
C16 C17 C30 122.6(11) . . ?
C20 C17 C16 119.8(12) . . ?
C20 C17 C30 114.9(13) . . ?
C30 C17 C18 118.8(11) . . ?
C19 C18 C17 119.3(15) . . ?
C22 C18 C17 118.6(15) . . ?
C22 C18 C19 122.1(18) . . ?
C18 C19 C14 114.9(16) . . ?
C18 C19 C25 116.6(17) . . ?
C25 C19 C14 127.8(16) . . ?
C17 C20 C21 118.0(18) . . ?
C17 C20 C26 121.1(16) . . ?
C21 C20 C26 120.1(18) . . ?
C20 C21 C14 120.7(17) . . ?
C29 C21 C14 120.4(17) . . ?
C29 C21 C20 117.6(19) . . ?
C18 C22 C23 117.7(16) . . ?
C18 C22 C32 120.8(17) . . ?
C32 C22 C23 121.4(16) . . ?
C24 C23 C22 120.0(16) . . ?
C35 C23 C22 117.0(16) . . ?
C35 C23 C24 123.0(17) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(17) . . ?
C25 C24 H24 119.4 . . ?
C19 C25 H25 118.8 . . ?
C24 C25 C19 122.5(17) . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C20 118.3(18) . . ?
C27 C26 C36 123(2) . . ?
C36 C26 C20 119.2(18) . . ?
C26 C27 C28 118(2) . . ?
C26 C27 C39 118.0(19) . . ?
C39 C27 C28 124(2) . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 124(2) . . ?
C29 C28 H28 118.1 . . ?
C21 C29 H29 119.1 . . ?
C28 C29 C21 122(2) . . ?
C28 C29 H29 119.1 . . ?
C17 C30 H30 119.2 . . ?
C31 C30 C17 121.6(11) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 H31A 118.7 . . ?
C30 C31 C32 118.3(11) . . ?
C30 C31 C36 122.6(13) . . ?
C32 C31 H31 120.8 . . ?
C36 C31 H31A 118.7 . . ?
C22 C32 C31 120.2(15) . . ?
C33 C32 C22 118.9(16) . . ?
C33 C32 C31 120.8(14) . . ?
C32 C33 C34 119.2(17) . . ?
C32 C33 C40 122.0(17) . . ?
C34 C33 C40 118.8(17) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(18) . . ?
C35 C34 H34 120.0 . . ?
C23 C35 C34 123.3(18) . . ?
C23 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C31 C36 C26 117(2) . . ?
C31 C36 C37 123.8(17) . . ?
C37 C36 C26 118.4(19) . . ?
C36 C37 C45 122.1(17) . . ?
C38 C37 C36 118.7(19) . . ?
C38 C37 C45 119.1(18) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122(2) . . ?
C39 C38 H38 118.8 . . ?
C27 C39 H39 120.1 . . ?
C38 C39 C27 120(2) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C33 124(2) . . ?
C44 C40 C33 124.1(19) . . ?
C44 C40 C41 111(2) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(19) . . ?
C42 C41 H41 120.5 . . ?
N6 C42 C41 125.2(15) . . ?
N6 C42 H42 117.4 . . ?
C41 C42 H42 117.4 . . ?
N6 C43 H43 117.0 . . ?
C44 C43 N6 126(2) . . ?
C44 C43 H43 117.0 . . ?
C40 C44 H44 116.6 . . ?
C43 C44 C40 127(3) . . ?
C43 C44 H44 116.6 . . ?
C46 C45 C37 117(3) . . ?
C49 C45 C37 123.2(19) . . ?
C49 C45 C46 120(2) . . ?
C45 C46 H46 116.9 . . ?
C47 C46 C45 126(3) . . ?
C47 C46 H46 116.9 . . ?
N6 C47 H47 124.1 . . ?
C46 C47 N6 111.8(19) . . ?
C46 C47 H47 124.1 . . ?
N6 C48 H48 120.4 . . ?
C49 C48 N6 119.2(18) . . ?
C49 C48 H48 120.4 . . ?
C45 C49 C48 119.8(18) . . ?
C45 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 116(2) . . ?
C50 C55 C56 123(2) . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C55 C50 H50 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 H50 120.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C57 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C55 C57 C62 122(3) . . ?
C55 C57 C58 118(3) . . ?
C58 C57 C62 120.0 . . ?
C68 C69 C64 120.0 . . ?
C70 C69 C68 129(3) . . ?
C70 C69 C64 111(3) . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C69 C64 H64 120.0 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 H64 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C5 C6 176.4(11) . . . . ?
Fe1 N5 C9 C8 -172.2(11) . . . . ?
Fe1 N5 C10 C11 175(3) . . . . ?
Fe1 N5 C12 C13 -172(3) . . . . ?
Fe1 N6 C42 C41 -175.1(15) 1_655 . . . ?
Fe1 N6 C43 C44 173(3) 1_655 . . . ?
Fe1 N6 C47 C46 178.6(15) 1_655 . . . ?
Fe1 N6 C48 C49 -179.7(14) 1_655 . . . ?
N5 C5 C6 C7 3(2) . . . . ?
N5 C10 C11 C7 8(6) . . . . ?
N5 C12 C13 C7 -13(6) . . . . ?
N6 C43 C44 C40 -11(7) . . . . ?
N6 C48 C49 C45 -3(3) . . . . ?
C5 N5 C9 C8 6(2) . . . . ?
C5 C6 C7 C8 -8(2) . . . . ?
C5 C6 C7 C14 176.4(14) . . . . ?
C6 C7 C8 C9 13(2) . . . . ?
C6 C7 C14 C15 -44(2) . . . . ?
C6 C7 C14 C19 119.1(18) . . . . ?
C7 C8 C9 N5 -13(3) . . . . ?
C7 C14 C15 C16 -174.3(12) . . . . ?
C7 C14 C19 C18 172.0(16) . . . . ?
C7 C14 C19 C25 2(3) . . . . ?
C7 C14 C21 C20 176.8(17) . . . . ?
C7 C14 C21 C29 -16(3) . . . . ?
C8 C7 C14 C15 140.9(15) . . . . ?
C8 C7 C14 C19 -56(2) . . . . ?
C9 N5 C5 C6 -2(2) . . . . ?
C10 N5 C12 C13 -1(5) . . . . ?
C11 C7 C13 C12 25(5) . . . . ?
C11 C7 C14 C15 -143(3) . . . . ?
C11 C7 C14 C21 62(3) . . . . ?
C12 N5 C10 C11 4(5) . . . . ?
C13 C7 C11 C10 -22(5) . . . . ?
C13 C7 C14 C15 57(3) . . . . ?
C13 C7 C14 C21 -98(3) . . . . ?
C14 C7 C8 C9 -171.4(16) . . . . ?
C14 C7 C11 C10 178(3) . . . . ?
C14 C7 C13 C12 -175(3) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C14 C19 C25 C24 168(3) . . . . ?
C14 C21 C29 C28 -163(3) . . . . ?
C15 C14 C19 C18 -25(3) . . . . ?
C15 C14 C19 C25 166(2) . . . . ?
C15 C14 C21 C20 21(3) . . . . ?
C15 C14 C21 C29 -172.2(18) . . . . ?
C15 C16 C17 C18 -14.5(19) . . . . ?
C15 C16 C17 C20 19(2) . . . . ?
C15 C16 C17 C30 179.2(11) . . . . ?
C16 C17 C18 C19 11(3) . . . . ?
C16 C17 C18 C22 -170.2(17) . . . . ?
C16 C17 C20 C21 -14(3) . . . . ?
C16 C17 C20 C26 175.9(17) . . . . ?
C16 C17 C30 C31 178.4(12) . . . . ?
C17 C18 C19 C14 8(3) . . . . ?
C17 C18 C19 C25 179.2(18) . . . . ?
C17 C18 C22 C23 -178.4(17) . . . . ?
C17 C18 C22 C32 -1(3) . . . . ?
C17 C20 C21 C14 -6(3) . . . . ?
C17 C20 C21 C29 -173(2) . . . . ?
C17 C20 C26 C27 169.6(19) . . . . ?
C17 C20 C26 C36 -9(3) . . . . ?
C17 C30 C31 C32 -16.0(19) . . . . ?
C17 C30 C31 C36 21(2) . . . . ?
C18 C17 C30 C31 12(2) . . . . ?
C18 C19 C25 C24 -1(4) . . . . ?
C18 C22 C23 C24 -1(3) . . . . ?
C18 C22 C23 C35 -179(2) . . . . ?
C18 C22 C32 C31 -3(3) . . . . ?
C18 C22 C32 C33 -180(2) . . . . ?
C19 C14 C15 C16 23(2) . . . . ?
C19 C18 C22 C23 1(3) . . . . ?
C19 C18 C22 C32 178(2) . . . . ?
C20 C17 C30 C31 -20(2) . . . . ?
C20 C21 C29 C28 4(4) . . . . ?
C20 C26 C27 C28 2(3) . . . . ?
C20 C26 C27 C39 -179(2) . . . . ?
C20 C26 C36 C31 8(3) . . . . ?
C20 C26 C36 C37 177(2) . . . . ?
C21 C14 C15 C16 -17(2) . . . . ?
C21 C20 C26 C27 0(3) . . . . ?
C21 C20 C26 C36 -179(2) . . . . ?
C22 C18 C19 C14 -171(2) . . . . ?
C22 C18 C19 C25 0(3) . . . . ?
C22 C23 C24 C25 0(4) . . . . ?
C22 C23 C35 C34 -1(4) . . . . ?
C22 C32 C33 C34 0(3) . . . . ?
C22 C32 C33 C40 -179(2) . . . . ?
C23 C22 C32 C31 174.6(18) . . . . ?
C23 C22 C32 C33 -2(3) . . . . ?
C23 C24 C25 C19 1(4) . . . . ?
C24 C23 C35 C34 -179(3) . . . . ?
C26 C20 C21 C14 164.3(19) . . . . ?
C26 C20 C21 C29 -3(3) . . . . ?
C26 C27 C28 C29 -1(4) . . . . ?
C26 C27 C39 C38 4(4) . . . . ?
C26 C36 C37 C38 0(4) . . . . ?
C26 C36 C37 C45 -178(2) . . . . ?
C27 C26 C36 C31 -170.1(19) . . . . ?
C27 C26 C36 C37 -1(4) . . . . ?
C27 C28 C29 C21 -2(5) . . . . ?
C28 C27 C39 C38 -178(3) . . . . ?
C30 C17 C18 C19 177.3(16) . . . . ?
C30 C17 C18 C22 -3(3) . . . . ?
C30 C17 C20 C21 -176.3(16) . . . . ?
C30 C17 C20 C26 14(3) . . . . ?
C30 C31 C32 C22 11(2) . . . . ?
C30 C31 C32 C33 -171.7(18) . . . . ?
C30 C31 C36 C26 -15(3) . . . . ?
C30 C31 C36 C37 176.8(19) . . . . ?
C31 C32 C33 C34 -177.3(19) . . . . ?
C31 C32 C33 C40 5(3) . . . . ?
C31 C36 C37 C38 168(2) . . . . ?
C31 C36 C37 C45 -10(4) . . . . ?
C32 C22 C23 C24 -178(2) . . . . ?
C32 C22 C23 C35 3(3) . . . . ?
C32 C33 C34 C35 3(4) . . . . ?
C32 C33 C40 C41 48(4) . . . . ?
C32 C33 C40 C44 -145(3) . . . . ?
C33 C34 C35 C23 -2(5) . . . . ?
C33 C40 C41 C42 180(2) . . . . ?
C33 C40 C44 C43 -178(3) . . . . ?
C34 C33 C40 C41 -130(3) . . . . ?
C34 C33 C40 C44 37(4) . . . . ?
C35 C23 C24 C25 178(3) . . . . ?
C36 C26 C27 C28 -179(2) . . . . ?
C36 C26 C27 C39 -1(3) . . . . ?
C36 C37 C38 C39 3(4) . . . . ?
C36 C37 C45 C46 124(3) . . . . ?
C36 C37 C45 C49 -57(3) . . . . ?
C37 C38 C39 C27 -5(4) . . . . ?
C37 C45 C46 C47 175(2) . . . . ?
C37 C45 C49 C48 -177.4(19) . . . . ?
C38 C37 C45 C46 -54(3) . . . . ?
C38 C37 C45 C49 125(3) . . . . ?
C39 C27 C28 C29 -179(3) . . . . ?
C40 C33 C34 C35 -179(3) . . . . ?
C40 C41 C42 N6 7(3) . . . . ?
C41 C40 C44 C43 -10(6) . . . . ?
C42 N6 C43 C44 27(4) . . . . ?
C43 N6 C42 C41 -24(2) . . . . ?
C44 C40 C41 C42 12(4) . . . . ?
C45 C37 C38 C39 -179(2) . . . . ?
C45 C46 C47 N6 9(4) . . . . ?
C46 C45 C49 C48 2(3) . . . . ?
C47 N6 C48 C49 8(2) . . . . ?
C48 N6 C47 C46 -10(3) . . . . ?
C49 C45 C46 C47 -5(4) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 C55 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C56 C55 C54 C53 -177(2) . . . . ?
C56 C55 C50 C51 177(2) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C57 C55 -172(4) . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C55 172(3) . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C70 C69 C68 C67 -174(4) . . . . ?
C70 C69 C64 C65 175(3) . . . . ?

_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 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.371
