# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_chrysene100
_database_code_depnum_ccdc_archive 'CCDC 2166788'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Fe(dpbtz)(Au(CN)2)2].chrysene.MeCN'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'2(C20 H10 Au2 Fe N8 S), 2(C9 H6), 2(C2 H3 N), C2 H3 N'
_chemical_formula_sum            'C32 H20.50 Au2 Fe N9.50 S'
_chemical_formula_weight         1019.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.5337(6)
_cell_length_b                   10.1502(3)
_cell_length_c                   20.2438(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.294(3)
_cell_angle_gamma                90
_cell_volume                     3172.60(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10464
_cell_measurement_theta_min      3.3640
_cell_measurement_theta_max      28.7560

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    9.782
_shelx_estimated_absorpt_T_min   0.257
_shelx_estimated_absorpt_T_max   0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_reflns_number            35570
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         29.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7892
_reflns_number_gt                6047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogen atoms were refined with 
anisotropic thermal displacement parameters 
unless otherwise stated. Hydrogen atoms were 
added using the riding model. The chrysene 
guest molecule (C23>C40) was treated as 
two-fold disordered across a special 
position. Only one end of the chrysene molecule 
overlaps, and a half occupied acetonitrile molecule
(C41, C42, N10) lies superimposed with the 
non-overlapped portion of the chrysene guest. 
The acetonitrile was refined isotropically
(as were C25 and C24 of the chrysene), as these
partially occupied atoms could not be sensibly refined 
anisotropically. Equivalent 1,2- and 1,3- carbon-carbon
distances of the chrysene molecule were restrained to
be approximately equal, and the chrysene molecule
was restrained to an aproximately flat geometry. 
Enhanced rigid bond and similarity restraints 
were applied to the thermal parameters of the 
chrysene molecule. The bond lengths and 1,3- 
C-N distance of the half-occupied acetonitrile 
molecule were restrained to be approxiamtely 
equal to those of the fully occupied equivalent.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+49.5210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7892
_refine_ls_number_parameters     470
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.6773(14) 0.416(2) 0.4960(4) 0.061(4) Uani 0.5 1 d D U P A -1
H23 H 0.629934 0.474616 0.497091 0.074 Uiso 0.5 1 calc R U P A -1
C24 C 0.7586(15) 0.461(3) 0.4947(5) 0.072(6) Uiso 0.5 1 d D U P A -1
H24 H 0.763313 0.554254 0.494547 0.086 Uiso 0.5 1 calc R U P A -1
C25 C 0.8350(16) 0.396(2) 0.4935(5) 0.065(5) Uiso 0.5 1 d D U P A -1
H25 H 0.889884 0.437236 0.492877 0.078 Uiso 0.5 1 calc R U P A -1
C26 C 0.8208(14) 0.263(2) 0.4932(5) 0.064(4) Uani 0.5 1 d D U P A -1
H26 H 0.869150 0.206226 0.492243 0.076 Uiso 0.5 1 calc R U P A -1
C27 C 0.7395(13) 0.2071(19) 0.4943(4) 0.059(3) Uani 0.5 1 d D U P A -1
C40 C 0.6648(11) 0.2808(19) 0.4959(4) 0.052(3) Uani 0.5 1 d D U P A -1
C28 C 0.7370(18) 0.070(2) 0.4934(6) 0.062(4) Uani 0.5 1 d D U P A -1
H28 H 0.787583 0.017790 0.491976 0.074 Uiso 0.5 1 calc R U P A -1
C29 C 0.6558(13) 0.015(3) 0.4946(6) 0.060(4) Uani 0.5 1 d D U P A -1
H29 H 0.652525 -0.078868 0.494053 0.071 Uiso 0.5 1 calc R U P A -1
C30 C 0.5791(10) 0.0824(17) 0.4966(4) 0.054(3) Uani 0.5 1 d DG U P A -1
C31 C 0.4997(14) 0.0198(12) 0.4980(5) 0.058(3) Uani 0.5 1 d DG U P A -1
C36 C 0.4248(10) 0.0940(18) 0.4995(5) 0.060(4) Uani 0.5 1 d DG U P A -1
C37 C 0.4292(9) 0.2308(17) 0.4996(5) 0.062(4) Uani 0.5 1 d DG U P A -1
H37 H 0.377944 0.281530 0.500649 0.075 Uiso 0.5 1 calc R U P A -1
C38 C 0.5086(12) 0.2934(11) 0.4982(5) 0.057(4) Uani 0.5 1 d DG U P A -1
H38 H 0.511573 0.386854 0.498300 0.068 Uiso 0.5 1 calc R U P A -1
C39 C 0.5835(9) 0.2192(17) 0.4967(4) 0.052(3) Uani 0.5 1 d DG U P A -1
C32 C 0.4847(14) -0.1155(16) 0.4982(7) 0.064(4) Uani 0.5 1 d D U P A -1
H32 H 0.532620 -0.173398 0.497066 0.076 Uiso 0.5 1 calc R U P A -1
C33 C 0.4034(15) -0.169(3) 0.4999(7) 0.068(5) Uani 0.5 1 d D U P A -1
H33 H 0.397943 -0.262324 0.500077 0.081 Uiso 0.5 1 calc R U P A -1
C34 C 0.3292(17) -0.094(2) 0.5015(7) 0.067(4) Uani 0.5 1 d D U P A -1
H34 H 0.273567 -0.132114 0.502477 0.081 Uiso 0.5 1 calc R U P A -1
C35 C 0.3424(14) 0.042(2) 0.5014(6) 0.065(4) Uani 0.5 1 d D U P A -1
H35 H 0.294372 0.099373 0.502789 0.078 Uiso 0.5 1 calc R U P A -1
Au1 Au 1.10114(2) 0.25198(3) 0.90539(2) 0.01595(9) Uani 1 1 d . . . . .
Au2 Au 1.10043(2) -0.28726(3) 0.65212(2) 0.01495(9) Uani 1 1 d . . . . .
Fe1 Fe 1.10674(7) 0.21272(10) 0.65614(5) 0.0094(2) Uani 1 1 d . . . . .
S1 S 0.61109(16) -0.1463(2) 0.67650(13) 0.0271(5) Uani 1 1 d . . . . .
N1 N 1.1001(4) 0.2833(6) 1.0601(3) 0.0111(13) Uani 1 1 d . . . . .
N2 N 1.1067(4) -0.5965(6) 0.6553(3) 0.0115(13) Uani 1 1 d . . . . .
N3 N 1.1127(4) 0.2153(6) 0.7518(3) 0.0125(13) Uani 1 1 d . . . . .
N4 N 1.1073(4) 0.0212(6) 0.6549(3) 0.0114(13) Uani 1 1 d . . . . .
N5 N 0.9770(4) 0.2120(6) 0.6534(3) 0.0135(14) Uani 1 1 d . . . . .
N6 N 0.2360(4) 0.2114(6) 0.6620(3) 0.0129(14) Uani 1 1 d . . . . .
N7 N 0.6901(5) -0.0444(7) 0.6717(4) 0.0201(16) Uani 1 1 d . . . . .
N8 N 0.5290(5) -0.0464(7) 0.6749(4) 0.0209(16) Uani 1 1 d . . . . .
N9 N 0.5264(7) 0.1126(9) 0.8375(5) 0.049(3) Uani 1 1 d D . . . .
C1 C 1.0981(5) 0.2777(8) 1.0025(4) 0.0184(18) Uani 1 1 d . . . . .
C2 C 1.1036(6) -0.4838(7) 0.6544(4) 0.0128(16) Uani 1 1 d . . . . .
C3 C 1.1102(5) 0.2258(8) 0.8089(4) 0.0157(17) Uani 1 1 d . . . . .
C4 C 1.1049(5) -0.0935(8) 0.6523(4) 0.0107(15) Uani 1 1 d . . . . .
C5 C 0.9283(6) 0.1130(8) 0.6255(5) 0.023(2) Uani 1 1 d . . . . .
H5 H 0.956143 0.046146 0.602784 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8399(6) 0.1028(9) 0.6279(5) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.809063 0.029219 0.608403 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7965(5) 0.2006(8) 0.6590(4) 0.0181(18) Uani 1 1 d . . . . .
C8 C 0.8450(6) 0.3041(9) 0.6866(4) 0.0182(18) Uani 1 1 d . . . . .
H8 H 0.817694 0.374551 0.707080 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9340(6) 0.3054(8) 0.6844(4) 0.0173(17) Uani 1 1 d . . . . .
H9 H 0.966503 0.375642 0.705856 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6544(5) 0.0757(8) 0.6664(4) 0.0174(18) Uani 1 1 d . . . . .
C11 C 0.5632(6) 0.0759(9) 0.6700(4) 0.0211(19) Uani 1 1 d . . . . .
C12 C 0.5143(6) 0.1958(9) 0.6662(4) 0.0215(19) Uani 1 1 d . . . . .
C13 C 0.5608(5) 0.3103(9) 0.6611(5) 0.0224(19) Uani 1 1 d . . . . .
H13 H 0.531017 0.392203 0.658925 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6525(6) 0.3099(9) 0.6589(4) 0.0227(19) Uani 1 1 d . . . . .
H14 H 0.681036 0.391964 0.655503 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7006(5) 0.1986(8) 0.6616(4) 0.0181(18) Uani 1 1 d . . . . .
C16 C 0.3731(6) 0.1107(8) 0.7005(4) 0.0183(18) Uani 1 1 d . . . . .
H16 H 0.403000 0.042424 0.725575 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2844(5) 0.1202(8) 0.6984(4) 0.0145(17) Uani 1 1 d . . . . .
H17 H 0.255341 0.059485 0.723972 0.017 Uiso 1 1 calc R U . . .
C18 C 0.2805(5) 0.2999(8) 0.6294(4) 0.0184(18) Uani 1 1 d . . . . .
H18 H 0.248863 0.366134 0.603948 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3702(6) 0.2990(9) 0.6310(5) 0.025(2) Uani 1 1 d . . . . .
H19 H 0.398420 0.365503 0.608352 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4190(6) 0.2005(8) 0.6660(4) 0.0196(18) Uani 1 1 d . . . . .
C21 C 0.5878(7) 0.1731(10) 0.8375(5) 0.035(2) Uani 1 1 d D . . . .
C22 C 0.6632(8) 0.2532(14) 0.8381(6) 0.052(3) Uani 1 1 d D . . . .
H22A H 0.665734 0.291337 0.793867 0.078 Uiso 1 1 calc R U . . .
H22B H 0.714881 0.199187 0.850053 0.078 Uiso 1 1 calc R U . . .
H22C H 0.660904 0.324056 0.870705 0.078 Uiso 1 1 calc R U . . .
C42 C 0.9152(12) 0.427(2) 0.5220(12) 0.047(6) Uiso 0.5 1 d D U P B 2
H42A H 0.939208 0.467678 0.484117 0.070 Uiso 0.5 1 calc R U P B 2
H42B H 0.935735 0.335985 0.527210 0.070 Uiso 0.5 1 calc R U P B 2
H42C H 0.934114 0.476902 0.562510 0.070 Uiso 0.5 1 calc R U P B 2
C41 C 0.8224(11) 0.4281(19) 0.5107(10) 0.028(4) Uiso 0.5 1 d D U P B 2
N10 N 0.7524(13) 0.462(3) 0.5143(15) 0.086(8) Uiso 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C24 1.347(14) . ?
C23 C40 1.383(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(14) . ?
C26 H26 0.9500 . ?
C27 C40 1.383(14) . ?
C27 C28 1.394(14) . ?
C40 C39 1.411(13) . ?
C28 C29 1.383(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 C39 1.3900 . ?
C31 C36 1.3900 . ?
C31 C32 1.393(14) . ?
C36 C37 1.3900 . ?
C36 C35 1.390(14) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C32 C33 1.380(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
Au1 C1 1.989(9) . ?
Au1 C3 1.991(8) . ?
Au1 Au2 3.2434(5) 2_756 ?
Au2 C4 1.968(8) . ?
Au2 C2 1.996(7) . ?
Fe1 N3 1.929(7) . ?
Fe1 N1 1.935(6) 4_565 ?
Fe1 N2 1.937(6) 1_565 ?
Fe1 N4 1.944(6) . ?
Fe1 N6 1.999(7) 1_655 ?
Fe1 N5 2.010(7) . ?
S1 N7 1.615(8) . ?
S1 N8 1.627(8) . ?
N1 C1 1.165(10) . ?
N2 C2 1.144(9) . ?
N3 C3 1.166(10) . ?
N4 C4 1.166(10) . ?
N5 C5 1.345(11) . ?
N5 C9 1.354(10) . ?
N6 C18 1.350(10) . ?
N6 C17 1.357(10) . ?
N7 C10 1.338(11) . ?
N8 C11 1.359(11) . ?
N9 C21 1.135(13) . ?
C5 C6 1.382(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(12) . ?
C7 C15 1.495(12) . ?
C8 C9 1.388(12) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.427(12) . ?
C10 C15 1.447(12) . ?
C11 C12 1.432(13) . ?
C12 C13 1.379(12) . ?
C12 C20 1.481(12) . ?
C13 C14 1.429(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(12) . ?
C14 H14 0.9500 . ?
C16 C17 1.377(12) . ?
C16 C20 1.392(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(12) . ?
C19 H19 0.9500 . ?
C21 C22 1.424(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 C41 1.435(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 N10 1.152(15) . ?

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
C24 C23 C40 118(2) . . ?
C24 C23 H23 121.0 . . ?
C40 C23 H23 121.0 . . ?
C23 C24 C25 131(3) . . ?
C23 C24 H24 114.4 . . ?
C25 C24 H24 114.4 . . ?
C24 C25 C26 110(2) . . ?
C24 C25 H25 125.2 . . ?
C26 C25 H25 125.2 . . ?
C25 C26 C27 123(2) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C40 C27 C26 123.1(17) . . ?
C40 C27 C28 121(2) . . ?
C26 C27 C28 115.7(19) . . ?
C23 C40 C27 114.7(18) . . ?
C23 C40 C39 124.3(19) . . ?
C27 C40 C39 121.0(18) . . ?
C29 C28 C27 115(3) . . ?
C29 C28 H28 122.3 . . ?
C27 C28 H28 122.3 . . ?
C30 C29 C28 126(3) . . ?
C30 C29 H29 116.9 . . ?
C28 C29 H29 116.9 . . ?
C29 C30 C31 122.9(18) . . ?
C29 C30 C39 117.1(18) . . ?
C31 C30 C39 120.0 . . ?
C30 C31 C36 120.0 . . ?
C30 C31 C32 126.8(19) . . ?
C36 C31 C32 113.2(19) . . ?
C37 C36 C31 120.0 . . ?
C37 C36 C35 115.2(16) . . ?
C31 C36 C35 124.8(16) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C30 120.0 . . ?
C38 C39 C40 120.9(16) . . ?
C30 C39 C40 119.1(15) . . ?
C33 C32 C31 123(2) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 115(2) . . ?
C33 C34 H34 122.5 . . ?
C35 C34 H34 122.5 . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C1 Au1 C3 177.3(4) . . ?
C1 Au1 Au2 104.1(2) . 2_756 ?
C3 Au1 Au2 78.5(2) . 2_756 ?
C4 Au2 C2 176.4(3) . . ?
C4 Au2 Au1 84.9(2) . 2_746 ?
C2 Au2 Au1 98.7(2) . 2_746 ?
N3 Fe1 N1 178.0(3) . 4_565 ?
N3 Fe1 N2 89.8(3) . 1_565 ?
N1 Fe1 N2 88.3(3) 4_565 1_565 ?
N3 Fe1 N4 91.5(3) . . ?
N1 Fe1 N4 90.4(3) 4_565 . ?
N2 Fe1 N4 178.7(3) 1_565 . ?
N3 Fe1 N6 90.2(3) . 1_655 ?
N1 Fe1 N6 90.1(3) 4_565 1_655 ?
N2 Fe1 N6 90.4(3) 1_565 1_655 ?
N4 Fe1 N6 89.3(3) . 1_655 ?
N3 Fe1 N5 88.0(3) . . ?
N1 Fe1 N5 91.7(3) 4_565 . ?
N2 Fe1 N5 90.2(3) 1_565 . ?
N4 Fe1 N5 90.1(3) . . ?
N6 Fe1 N5 178.1(3) 1_655 . ?
N7 S1 N8 101.4(4) . . ?
C1 N1 Fe1 177.8(7) . 4_566 ?
C2 N2 Fe1 177.6(7) . 1_545 ?
C3 N3 Fe1 173.5(7) . . ?
C4 N4 Fe1 177.4(7) . . ?
C5 N5 C9 115.8(7) . . ?
C5 N5 Fe1 122.1(6) . . ?
C9 N5 Fe1 121.9(6) . . ?
C18 N6 C17 115.9(7) . . ?
C18 N6 Fe1 122.1(6) . 1_455 ?
C17 N6 Fe1 122.0(6) . 1_455 ?
C10 N7 S1 106.1(6) . . ?
C11 N8 S1 105.0(6) . . ?
N1 C1 Au1 174.5(7) . . ?
N2 C2 Au2 178.9(8) . . ?
N3 C3 Au1 176.8(7) . . ?
N4 C4 Au2 177.5(7) . . ?
N5 C5 C6 123.8(8) . . ?
N5 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 119.8(8) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 117.2(8) . . ?
C8 C7 C15 120.0(8) . . ?
C6 C7 C15 122.8(8) . . ?
C7 C8 C9 119.9(8) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N5 C9 C8 123.5(8) . . ?
N5 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
N7 C10 C11 113.7(8) . . ?
N7 C10 C15 125.9(8) . . ?
C11 C10 C15 120.3(8) . . ?
N8 C11 C10 113.6(8) . . ?
N8 C11 C12 124.8(8) . . ?
C10 C11 C12 121.5(8) . . ?
C13 C12 C11 116.2(8) . . ?
C13 C12 C20 120.3(8) . . ?
C11 C12 C20 123.5(8) . . ?
C12 C13 C14 122.1(9) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 123.4(9) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C10 116.5(8) . . ?
C14 C15 C7 122.4(8) . . ?
C10 C15 C7 121.1(7) . . ?
C17 C16 C20 120.3(8) . . ?
C17 C16 H16 119.8 . . ?
C20 C16 H16 119.8 . . ?
N6 C17 C16 123.8(8) . . ?
N6 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N6 C18 C19 123.3(8) . . ?
N6 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C16 C20 C19 116.2(8) . . ?
C16 C20 C12 123.1(8) . . ?
C19 C20 C12 120.7(8) . . ?
N9 C21 C22 177.9(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N10 C41 C42 159(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C27 -0.18(19) . . . . ?
C25 C26 C27 C40 -0.2(2) . . . . ?
C25 C26 C27 C28 179.6(3) . . . . ?
C24 C23 C40 C27 0.0(4) . . . . ?
C24 C23 C40 C39 -179.5(3) . . . . ?
C26 C27 C40 C23 0.3(4) . . . . ?
C28 C27 C40 C23 -179.5(4) . . . . ?
C26 C27 C40 C39 179.8(4) . . . . ?
C28 C27 C40 C39 0.0(6) . . . . ?
C40 C27 C28 C29 -0.4(7) . . . . ?
C26 C27 C28 C29 179.8(4) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 -179.8(5) . . . . ?
C28 C29 C30 C39 0.6(8) . . . . ?
C29 C30 C31 C36 -179.6(5) . . . . ?
C39 C30 C31 C36 0.0 . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C39 C30 C31 C32 -179.9(5) . . . . ?
C30 C31 C36 C37 0.0 . . . . ?
C32 C31 C36 C37 179.9(5) . . . . ?
C30 C31 C36 C35 -179.5(5) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C31 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C38 179.5(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C30 0.0 . . . . ?
C37 C38 C39 C40 -179.4(4) . . . . ?
C29 C30 C39 C38 179.6(5) . . . . ?
C31 C30 C39 C38 0.0 . . . . ?
C29 C30 C39 C40 -1.0(5) . . . . ?
C31 C30 C39 C40 179.4(4) . . . . ?
C23 C40 C39 C38 -0.4(6) . . . . ?
C27 C40 C39 C38 -179.9(3) . . . . ?
C23 C40 C39 C30 -179.9(3) . . . . ?
C27 C40 C39 C30 0.7(6) . . . . ?
C30 C31 C32 C33 179.7(5) . . . . ?
C36 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 C34 0.2(10) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C37 C36 C35 C34 179.9(5) . . . . ?
C31 C36 C35 C34 -0.5(8) . . . . ?
C33 C34 C35 C36 0.5(9) . . . . ?
N8 S1 N7 C10 -2.0(7) . . . . ?
N7 S1 N8 C11 0.3(7) . . . . ?
C9 N5 C5 C6 -0.8(13) . . . . ?
Fe1 N5 C5 C6 173.8(7) . . . . ?
N5 C5 C6 C7 1.8(15) . . . . ?
C5 C6 C7 C8 -0.4(14) . . . . ?
C5 C6 C7 C15 177.9(8) . . . . ?
C6 C7 C8 C9 -2.0(13) . . . . ?
C15 C7 C8 C9 179.7(8) . . . . ?
C5 N5 C9 C8 -1.8(12) . . . . ?
Fe1 N5 C9 C8 -176.4(6) . . . . ?
C7 C8 C9 N5 3.3(13) . . . . ?
S1 N7 C10 C11 3.0(9) . . . . ?
S1 N7 C10 C15 179.2(7) . . . . ?
S1 N8 C11 C10 1.4(9) . . . . ?
S1 N8 C11 C12 179.2(8) . . . . ?
N7 C10 C11 N8 -3.1(11) . . . . ?
C15 C10 C11 N8 -179.5(8) . . . . ?
N7 C10 C11 C12 179.1(8) . . . . ?
C15 C10 C11 C12 2.7(13) . . . . ?
N8 C11 C12 C13 -179.7(9) . . . . ?
C10 C11 C12 C13 -2.1(13) . . . . ?
N8 C11 C12 C20 -1.0(14) . . . . ?
C10 C11 C12 C20 176.6(8) . . . . ?
C11 C12 C13 C14 0.7(13) . . . . ?
C20 C12 C13 C14 -178.0(8) . . . . ?
C12 C13 C14 C15 0.1(14) . . . . ?
C13 C14 C15 C10 0.4(13) . . . . ?
C13 C14 C15 C7 179.8(8) . . . . ?
N7 C10 C15 C14 -177.7(9) . . . . ?
C11 C10 C15 C14 -1.7(12) . . . . ?
N7 C10 C15 C7 2.9(13) . . . . ?
C11 C10 C15 C7 178.9(8) . . . . ?
C8 C7 C15 C14 33.0(13) . . . . ?
C6 C7 C15 C14 -145.2(10) . . . . ?
C8 C7 C15 C10 -147.6(8) . . . . ?
C6 C7 C15 C10 34.2(13) . . . . ?
C18 N6 C17 C16 -3.4(12) . . . . ?
Fe1 N6 C17 C16 175.8(6) 1_455 . . . ?
C20 C16 C17 N6 2.5(13) . . . . ?
C17 N6 C18 C19 1.1(12) . . . . ?
Fe1 N6 C18 C19 -178.1(7) 1_455 . . . ?
N6 C18 C19 C20 2.2(14) . . . . ?
C17 C16 C20 C19 0.8(12) . . . . ?
C17 C16 C20 C12 180.0(8) . . . . ?
C18 C19 C20 C16 -3.0(13) . . . . ?
C18 C19 C20 C12 177.8(8) . . . . ?
C13 C12 C20 C16 -148.4(9) . . . . ?
C11 C12 C20 C16 33.0(13) . . . . ?
C13 C12 C20 C19 30.7(13) . . . . ?
C11 C12 C20 C19 -147.9(9) . . . . ?

_refine_diff_density_max         3.637
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.279


# start Validation Reply Form
_vrf_PLAT910_chrysene100         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: A number of reflections were omitted during the 
the final least-squares refinement, due to large disagreements
between their calculated and experimentally observed intensities.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_chrysene250
_database_code_depnum_ccdc_archive 'CCDC 2166790'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Fe(dpbtz)(Au(CN)2)2].chrysene.MeCN'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'2(C20 H10 Au2 Fe N8 S), 2(C9 H6), 2(C2 H3 N), C2 H3 N'
_chemical_formula_sum            'C32 H20.50 Au2 Fe N9.50 S'
_chemical_formula_weight         1019.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.8841(3)
_cell_length_b                   10.4933(2)
_cell_length_c                   20.8704(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.856(2)
_cell_angle_gamma                90
_cell_volume                     3427.27(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    8248
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      26.1140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    9.055
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_reflns_number            32778
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.248
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6034
_reflns_number_gt                4199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogen atoms were refined 
with anisotropic thermal displacement parameters 
unless otherwise stated. Hydrogen atoms were 
added using the riding model. The chrysene 
guest molecule (C23>C40) was treated as 
two-fold disordered across a special 
position. Only one end of the chrysene 
molecule overlaps, and a half occupied acetonitrile
molecule (C41, C42, N10) lies superimposed
with the non-overlapped portion of the chrysene 
guest. The acetonitrile was refined isotropically
(as were C25 and C24 of the chrysene), as these 
partially occupied atoms could not be sensibly 
refined anisotropically. Equivalent 1,2- and 1,3-
carbon-carbon distances of the chrysene molecule 
were restrained to be approximately equal, and the 
chrysene molecule was restrained to an aproximately 
flat geometry. Similarity restraints were applied
to the thermal parameters of the chrysene molecule.
The bond lengths and 1,3- C-N distance of the 
half-occupied acetonitrile molecule were restrained
to be approximately equal to those of the fully
occupied equivalent.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+10.8892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6034
_refine_ls_number_parameters     483
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.6810(13) 0.402(2) 0.4953(7) 0.142(7) Uani 0.5 1 d DG U P A -1
H23 H 0.633678 0.455268 0.495733 0.171 Uiso 0.5 1 calc R U P A -1
C24 C 0.7611(16) 0.454(2) 0.4939(8) 0.142(7) Uani 0.5 1 d DG U P A -1
H24 H 0.767865 0.542968 0.493338 0.170 Uiso 0.5 1 calc R U P A -1
C25 C 0.8310(12) 0.375(3) 0.4932(7) 0.138(7) Uani 0.5 1 d DG U P A -1
H25 H 0.885173 0.410165 0.492256 0.165 Uiso 0.5 1 calc R U P A -1
C26 C 0.8210(10) 0.243(3) 0.4940(6) 0.137(7) Uani 0.5 1 d DG U P A -1
H26 H 0.868294 0.189662 0.493568 0.165 Uiso 0.5 1 calc R U P A -1
C27 C 0.7409(13) 0.191(2) 0.4954(6) 0.137(6) Uani 0.5 1 d DG U P A -1
C40 C 0.6709(10) 0.270(2) 0.4961(5) 0.137(6) Uani 0.5 1 d DG U P A -1
C28 C 0.7291(13) 0.058(2) 0.4961(8) 0.139(7) Uani 0.5 1 d D U P A -1
H28 H 0.775805 0.003434 0.495610 0.167 Uiso 0.5 1 calc R U P A -1
C29 C 0.6488(15) 0.0080(19) 0.4974(9) 0.140(7) Uani 0.5 1 d D U P A -1
H29 H 0.641985 -0.081004 0.497728 0.168 Uiso 0.5 1 calc R U P A -1
C30 C 0.5777(11) 0.0858(19) 0.4982(6) 0.140(6) Uani 0.5 1 d DG U P A -1
C31 C 0.4978(13) 0.0328(17) 0.4996(7) 0.145(6) Uani 0.5 1 d DG U P A -1
C36 C 0.4275(10) 0.111(2) 0.5002(6) 0.144(6) Uani 0.5 1 d DG U P A -1
C37 C 0.4371(12) 0.243(2) 0.4994(7) 0.143(7) Uani 0.5 1 d G U P A -1
H37 H 0.389518 0.296149 0.499848 0.171 Uiso 0.5 1 calc R U P A -1
C38 C 0.5169(14) 0.2960(17) 0.4980(6) 0.138(6) Uani 0.5 1 d G U P A -1
H38 H 0.523368 0.385062 0.497500 0.165 Uiso 0.5 1 calc R U P A -1
C39 C 0.5872(11) 0.217(2) 0.4974(5) 0.136(6) Uani 0.5 1 d DG U P A -1
C32 C 0.4795(17) -0.096(2) 0.5008(10) 0.153(7) Uani 0.5 1 d D U P A -1
H32 H 0.524264 -0.155026 0.500466 0.183 Uiso 0.5 1 calc R U P A -1
C33 C 0.3988(18) -0.143(2) 0.5023(11) 0.153(7) Uani 0.5 1 d D U P A -1
H33 H 0.390083 -0.231345 0.502960 0.183 Uiso 0.5 1 calc R U P A -1
C34 C 0.3293(16) -0.061(3) 0.5030(9) 0.151(7) Uani 0.5 1 d D U P A -1
H34 H 0.274472 -0.093700 0.504046 0.181 Uiso 0.5 1 calc R U P A -1
C35 C 0.3434(13) 0.071(3) 0.5020(8) 0.153(7) Uani 0.5 1 d D U P A -1
H35 H 0.298735 0.129126 0.502492 0.183 Uiso 0.5 1 calc R U P A -1
Au1 Au 1.10118(3) 0.24731(4) 0.90710(2) 0.04543(15) Uani 1 1 d . . . . .
Au2 Au 1.10110(2) -0.29326(3) 0.65373(2) 0.04187(14) Uani 1 1 d . . . . .
Fe1 Fe 1.10602(7) 0.20677(11) 0.65845(6) 0.0263(3) Uani 1 1 d . . . . .
S1 S 0.61074(18) -0.1413(3) 0.67937(18) 0.0674(9) Uani 1 1 d . . . . .
N1 N 1.0906(5) 0.2860(8) 1.0546(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 1.1060(5) -0.5910(8) 0.6583(4) 0.044(2) Uani 1 1 d . . . . .
N3 N 1.1218(5) 0.2023(8) 0.7630(4) 0.045(2) Uani 1 1 d . . . . .
N4 N 1.1081(5) 0.0031(7) 0.6542(4) 0.0353(19) Uani 1 1 d . . . . .
N5 N 0.9671(5) 0.2051(7) 0.6575(4) 0.0366(19) Uani 1 1 d . . . . .
N6 N 0.2449(4) 0.2067(7) 0.6650(4) 0.0354(19) Uani 1 1 d . . . . .
N7 N 0.6877(6) -0.0437(9) 0.6747(5) 0.066(3) Uani 1 1 d . . . . .
N8 N 0.5306(5) -0.0449(8) 0.6759(5) 0.058(3) Uani 1 1 d . . . . .
N9 N 0.5319(9) 0.1015(12) 0.8426(7) 0.108(5) Uani 1 1 d D . . . .
C1 C 1.0928(7) 0.2760(10) 1.0011(5) 0.046(3) Uani 1 1 d . . . . .
C2 C 1.1035(6) -0.4829(10) 0.6563(5) 0.046(3) Uani 1 1 d . . . . .
C3 C 1.1148(6) 0.2190(10) 0.8160(5) 0.041(2) Uani 1 1 d . . . . .
C4 C 1.1047(5) -0.1062(9) 0.6524(5) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.9196(6) 0.1024(10) 0.6364(6) 0.065(4) Uani 1 1 d . . . . .
H5 H 0.946219 0.033447 0.619243 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8339(6) 0.0938(11) 0.6388(7) 0.073(4) Uani 1 1 d . . . . .
H6 H 0.803771 0.019261 0.624157 0.088 Uiso 1 1 calc R U . . .
C7 C 0.7919(5) 0.1931(9) 0.6625(5) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.8397(6) 0.2973(10) 0.6828(5) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.814118 0.368669 0.698783 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9248(6) 0.2983(10) 0.6799(5) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.955921 0.371603 0.695248 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6539(6) 0.0750(10) 0.6702(5) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.5632(5) 0.0744(9) 0.6715(5) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.5160(6) 0.1907(10) 0.6672(5) 0.043(3) Uani 1 1 d . . . . .
C13 C 0.5613(6) 0.2990(10) 0.6627(5) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.532231 0.377292 0.660576 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6507(6) 0.3005(10) 0.6611(6) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.677656 0.379240 0.657424 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6991(6) 0.1904(10) 0.6646(5) 0.043(3) Uani 1 1 d . . . . .
C16 C 0.3816(6) 0.1074(10) 0.7009(5) 0.046(3) Uani 1 1 d . . . . .
H16 H 0.412780 0.042540 0.725381 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2938(5) 0.1167(9) 0.6981(5) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.267073 0.055803 0.720868 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2853(6) 0.2940(10) 0.6327(6) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.253137 0.359216 0.609203 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3718(6) 0.2891(10) 0.6336(6) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.397360 0.351272 0.610765 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4226(6) 0.1949(9) 0.6673(5) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.5903(9) 0.1640(14) 0.8399(7) 0.074(4) Uani 1 1 d D . . . .
C22 C 0.6599(9) 0.2464(15) 0.8412(8) 0.105(5) Uani 1 1 d D . . . .
H22A H 0.644272 0.314687 0.810108 0.157 Uiso 1 1 calc R U . . .
H22B H 0.707860 0.199463 0.829823 0.157 Uiso 1 1 calc R U . . .
H22C H 0.675728 0.281983 0.884446 0.157 Uiso 1 1 calc R U . . .
N10 N 0.750(2) 0.443(4) 0.5110(17) 0.161(12) Uani 0.5 1 d D U P B 2
C42 C 0.909(2) 0.419(4) 0.5185(14) 0.123(11) Uani 0.5 1 d D U P B 2
H42A H 0.927063 0.506055 0.512413 0.185 Uiso 0.5 1 calc R U P B 2
H42B H 0.925509 0.365254 0.484872 0.185 Uiso 0.5 1 calc R U P B 2
H42C H 0.936871 0.388677 0.560844 0.185 Uiso 0.5 1 calc R U P B 2
C41 C 0.821(2) 0.415(4) 0.5149(17) 0.131(11) Uani 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C24 1.3900 . ?
C23 C40 1.3900 . ?
C23 H23 0.9400 . ?
C24 C25 1.3900 . ?
C24 H24 0.9400 . ?
C25 C26 1.3900 . ?
C25 H25 0.9400 . ?
C26 C27 1.3900 . ?
C26 H26 0.9400 . ?
C27 C40 1.3900 . ?
C27 C28 1.406(13) . ?
C40 C39 1.445(12) . ?
C28 C29 1.385(13) . ?
C28 H28 0.9400 . ?
C29 C30 1.397(12) . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 C39 1.3900 . ?
C31 C32 1.388(14) . ?
C31 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C35 1.410(14) . ?
C37 C38 1.3900 . ?
C37 H37 0.9400 . ?
C38 C39 1.3900 . ?
C38 H38 0.9400 . ?
C32 C33 1.377(13) . ?
C32 H32 0.9400 . ?
C33 C34 1.399(13) . ?
C33 H33 0.9400 . ?
C34 C35 1.399(13) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
Au1 C3 1.972(10) . ?
Au1 C1 2.013(10) . ?
Au1 Au2 3.2742(6) 2_756 ?
Au2 C4 1.964(9) . ?
Au2 C2 1.991(11) . ?
Fe1 N2 2.122(8) 1_565 ?
Fe1 N4 2.140(8) . ?
Fe1 N1 2.140(9) 4_565 ?
Fe1 N3 2.154(8) . ?
Fe1 N6 2.187(7) 1_655 ?
Fe1 N5 2.203(7) . ?
S1 N7 1.610(10) . ?
S1 N8 1.617(9) . ?
N1 C1 1.128(12) . ?
N2 C2 1.135(12) . ?
N3 C3 1.144(12) . ?
N4 C4 1.148(11) . ?
N5 C9 1.317(11) . ?
N5 C5 1.345(12) . ?
N6 C17 1.338(11) . ?
N6 C18 1.361(12) . ?
N7 C10 1.354(12) . ?
N8 C11 1.364(12) . ?
N9 C21 1.146(16) . ?
C5 C6 1.373(13) . ?
C5 H5 0.9400 . ?
C6 C7 1.374(14) . ?
C6 H6 0.9400 . ?
C7 C8 1.357(13) . ?
C7 C15 1.482(12) . ?
C8 C9 1.364(13) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C15 1.424(14) . ?
C10 C11 1.445(12) . ?
C11 C12 1.426(13) . ?
C12 C13 1.357(13) . ?
C12 C20 1.485(12) . ?
C13 C14 1.425(13) . ?
C13 H13 0.9400 . ?
C14 C15 1.383(13) . ?
C14 H14 0.9400 . ?
C16 C20 1.384(13) . ?
C16 C17 1.389(12) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19 1.372(13) . ?
C18 H18 0.9400 . ?
C19 C20 1.389(13) . ?
C19 H19 0.9400 . ?
C21 C22 1.400(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
N10 C41 1.153(18) . ?
C42 C41 1.397(19) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?

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
C24 C23 C40 120.0 . . ?
C24 C23 H23 120.0 . . ?
C40 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C40 C27 C26 120.0 . . ?
C40 C27 C28 118.9(12) . . ?
C26 C27 C28 121.1(12) . . ?
C27 C40 C23 120.0 . . ?
C27 C40 C39 120.8(17) . . ?
C23 C40 C39 119.2(17) . . ?
C29 C28 C27 120.2(11) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.8(11) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C39 120.0 . . ?
C31 C30 C29 120.6(11) . . ?
C39 C30 C29 119.4(11) . . ?
C32 C31 C30 125.9(17) . . ?
C32 C31 C36 114.1(17) . . ?
C30 C31 C36 120.0 . . ?
C37 C36 C31 120.0 . . ?
C37 C36 C35 114.1(17) . . ?
C31 C36 C35 125.9(17) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C30 120.0 . . ?
C38 C39 C40 121.1(17) . . ?
C30 C39 C40 118.9(16) . . ?
C33 C32 C31 122.9(15) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 121.5(12) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 118.5(11) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 117.1(13) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 H35 121.5 . . ?
C3 Au1 C1 177.5(4) . . ?
C3 Au1 Au2 82.5(3) . 2_756 ?
C1 Au1 Au2 100.0(3) . 2_756 ?
C4 Au2 C2 177.2(4) . . ?
C4 Au2 Au1 83.9(2) . 2_746 ?
C2 Au2 Au1 98.8(3) . 2_746 ?
N2 Fe1 N4 177.2(3) 1_565 . ?
N2 Fe1 N1 87.9(3) 1_565 4_565 ?
N4 Fe1 N1 89.6(3) . 4_565 ?
N2 Fe1 N3 91.4(3) 1_565 . ?
N4 Fe1 N3 91.1(3) . . ?
N1 Fe1 N3 179.2(3) 4_565 . ?
N2 Fe1 N6 90.0(3) 1_565 1_655 ?
N4 Fe1 N6 88.8(3) . 1_655 ?
N1 Fe1 N6 90.1(3) 4_565 1_655 ?
N3 Fe1 N6 89.8(3) . 1_655 ?
N2 Fe1 N5 90.5(3) 1_565 . ?
N4 Fe1 N5 90.8(3) . . ?
N1 Fe1 N5 92.9(3) 4_565 . ?
N3 Fe1 N5 87.2(3) . . ?
N6 Fe1 N5 177.0(3) 1_655 . ?
N7 S1 N8 101.5(5) . . ?
C1 N1 Fe1 171.2(9) . 4_566 ?
C2 N2 Fe1 177.5(9) . 1_545 ?
C3 N3 Fe1 164.3(8) . . ?
C4 N4 Fe1 176.3(7) . . ?
C9 N5 C5 114.8(8) . . ?
C9 N5 Fe1 124.2(6) . . ?
C5 N5 Fe1 121.0(6) . . ?
C17 N6 C18 116.7(8) . . ?
C17 N6 Fe1 121.5(6) . 1_455 ?
C18 N6 Fe1 121.7(6) . 1_455 ?
C10 N7 S1 107.0(7) . . ?
C11 N8 S1 105.8(6) . . ?
N1 C1 Au1 176.1(10) . . ?
N2 C2 Au2 179.1(10) . . ?
N3 C3 Au1 179.2(9) . . ?
N4 C4 Au2 177.2(8) . . ?
N5 C5 C6 123.1(10) . . ?
N5 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 120.5(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 116.3(9) . . ?
C8 C7 C15 120.7(9) . . ?
C6 C7 C15 122.9(9) . . ?
C7 C8 C9 119.9(10) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N5 C9 C8 125.4(10) . . ?
N5 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
N7 C10 C15 126.1(9) . . ?
N7 C10 C11 112.3(9) . . ?
C15 C10 C11 121.6(9) . . ?
N8 C11 C12 126.0(8) . . ?
N8 C11 C10 113.3(8) . . ?
C12 C11 C10 120.6(9) . . ?
C13 C12 C11 116.2(9) . . ?
C13 C12 C20 121.1(9) . . ?
C11 C12 C20 122.7(9) . . ?
C12 C13 C14 123.5(10) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 122.5(10) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C10 115.5(9) . . ?
C14 C15 C7 122.0(9) . . ?
C10 C15 C7 122.5(9) . . ?
C20 C16 C17 119.3(9) . . ?
C20 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N6 C17 C16 124.2(9) . . ?
N6 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
N6 C18 C19 121.6(9) . . ?
N6 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 121.8(9) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C16 C20 C19 116.4(9) . . ?
C16 C20 C12 122.5(9) . . ?
C19 C20 C12 121.0(9) . . ?
N9 C21 C22 175.1(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N10 C41 C42 163(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
C40 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C40 0.0 . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C26 C27 C40 C23 0.0 . . . . ?
C28 C27 C40 C23 -179.8(3) . . . . ?
C26 C27 C40 C39 179.9(2) . . . . ?
C28 C27 C40 C39 0.0(3) . . . . ?
C24 C23 C40 C27 0.0 . . . . ?
C24 C23 C40 C39 -179.9(2) . . . . ?
C40 C27 C28 C29 -0.1(6) . . . . ?
C26 C27 C28 C29 -179.9(4) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C28 C29 C30 C31 -179.9(5) . . . . ?
C28 C29 C30 C39 0.3(7) . . . . ?
C39 C30 C31 C32 -179.7(5) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C39 C30 C31 C36 0.0 . . . . ?
C29 C30 C31 C36 -179.8(5) . . . . ?
C32 C31 C36 C37 179.8(4) . . . . ?
C30 C31 C36 C37 0.0 . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
C30 C31 C36 C35 -179.6(5) . . . . ?
C31 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C38 179.7(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C30 0.0 . . . . ?
C37 C38 C39 C40 -179.9(4) . . . . ?
C31 C30 C39 C38 0.0 . . . . ?
C29 C30 C39 C38 179.8(5) . . . . ?
C31 C30 C39 C40 179.9(3) . . . . ?
C29 C30 C39 C40 -0.3(4) . . . . ?
C27 C40 C39 C38 -179.96(17) . . . . ?
C23 C40 C39 C38 -0.1(3) . . . . ?
C27 C40 C39 C30 0.1(3) . . . . ?
C23 C40 C39 C30 -179.99(17) . . . . ?
C30 C31 C32 C33 179.8(5) . . . . ?
C36 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 -0.1(9) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C37 C36 C35 C34 -179.9(4) . . . . ?
C31 C36 C35 C34 -0.3(7) . . . . ?
N8 S1 N7 C10 0.3(9) . . . . ?
N7 S1 N8 C11 -0.8(9) . . . . ?
C9 N5 C5 C6 -0.9(17) . . . . ?
Fe1 N5 C5 C6 175.6(10) . . . . ?
N5 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C8 -0.1(18) . . . . ?
C5 C6 C7 C15 178.3(11) . . . . ?
C6 C7 C8 C9 -1.0(16) . . . . ?
C15 C7 C8 C9 -179.5(10) . . . . ?
C5 N5 C9 C8 -0.2(16) . . . . ?
Fe1 N5 C9 C8 -176.7(8) . . . . ?
C7 C8 C9 N5 1.2(17) . . . . ?
S1 N7 C10 C15 -179.5(9) . . . . ?
S1 N7 C10 C11 0.2(12) . . . . ?
S1 N8 C11 C12 -180.0(9) . . . . ?
S1 N8 C11 C10 1.0(11) . . . . ?
N7 C10 C11 N8 -0.8(14) . . . . ?
C15 C10 C11 N8 178.9(10) . . . . ?
N7 C10 C11 C12 -179.9(10) . . . . ?
C15 C10 C11 C12 -0.2(16) . . . . ?
N8 C11 C12 C13 -179.6(10) . . . . ?
C10 C11 C12 C13 -0.6(15) . . . . ?
N8 C11 C12 C20 0.1(17) . . . . ?
C10 C11 C12 C20 179.1(9) . . . . ?
C11 C12 C13 C14 1.0(16) . . . . ?
C20 C12 C13 C14 -178.6(10) . . . . ?
C12 C13 C14 C15 -0.7(18) . . . . ?
C13 C14 C15 C10 -0.2(16) . . . . ?
C13 C14 C15 C7 179.6(10) . . . . ?
N7 C10 C15 C14 -179.7(11) . . . . ?
C11 C10 C15 C14 0.5(15) . . . . ?
N7 C10 C15 C7 0.5(17) . . . . ?
C11 C10 C15 C7 -179.3(9) . . . . ?
C8 C7 C15 C14 26.7(15) . . . . ?
C6 C7 C15 C14 -151.6(12) . . . . ?
C8 C7 C15 C10 -153.5(10) . . . . ?
C6 C7 C15 C10 28.2(16) . . . . ?
C18 N6 C17 C16 -0.3(15) . . . . ?
Fe1 N6 C17 C16 176.2(7) 1_455 . . . ?
C20 C16 C17 N6 -0.7(16) . . . . ?
C17 N6 C18 C19 0.6(16) . . . . ?
Fe1 N6 C18 C19 -175.9(8) 1_455 . . . ?
N6 C18 C19 C20 0.1(18) . . . . ?
C17 C16 C20 C19 1.4(15) . . . . ?
C17 C16 C20 C12 -179.3(9) . . . . ?
C18 C19 C20 C16 -1.1(16) . . . . ?
C18 C19 C20 C12 179.5(10) . . . . ?
C13 C12 C20 C16 -148.2(11) . . . . ?
C11 C12 C20 C16 32.1(15) . . . . ?
C13 C12 C20 C19 31.1(15) . . . . ?
C11 C12 C20 C19 -148.6(11) . . . . ?

_refine_diff_density_max         2.685
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.162


# start Validation Reply Form
_vrf_PLAT250_chrysene250         
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.1 Note  
RESPONSE: At 250 K, the structure is in its high spin state
and as such has a larger pore volume as well as  a larger
ambient thermal energy. Accordingly, the  observed chrysene
molecule exhibits a large degree of in-plane thermal 
motion. The same U3/U1 tensor alert was not triggered
in the same structure at 100 K consistent with the above
reasoning.
;
_vrf_PLAT910_chrysene250         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: A number of reflections were omitted during the 
the final least-squares refinement, due to large disagreements
between their calculated and experimentally observed intensities.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_chrysene185k_a
_database_code_depnum_ccdc_archive 'CCDC 2166789'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Fe(dpbtz)(Au(CN)2)2].MeCN.chrysene'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'2(C20 H10 Au2 Fe N8 S), 2(C9 H6), 2(C2 H3 N), C2 H3 N'
_chemical_formula_sum            'C32 H20.50 Au2 Fe N9.50 S'
_chemical_formula_weight         1019.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.619(3)
_cell_length_b                   10.248(2)
_cell_length_c                   20.432(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.89(3)
_cell_angle_gamma                90
_cell_volume                     3246.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    9700
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    9.559
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2058
_exptl_absorpt_correction_T_max  0.2796
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173286
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.313
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9971
_reflns_number_gt                7263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogen atoms were refined 
with anisotropic thermal displacement parameters 
unless otherwise stated. Hydrogen atoms were 
added using the riding model. The chrysene 
guest molecule (C23>C40) was treated as 
two-fold disordered across a special 
position. Only one end of the chrysene 
molecule overlaps, and a half occupied acetonitrile
molecule (C41, C42, N10) lies superimposed
with the non-overlapped portion of the chrysene 
guest. The acetonitrile was refined isotropically
(as were C25 and C24 of the chrysene), as these 
partially occupied atoms could not be sensibly 
refined anisotropically. Equivalent 1,2- and 1,3-
carbon-carbon distances of the chrysene molecule 
were restrained to be approximately equal, and the 
chrysene molecule was restrained to an aproximately 
flat geometry. Similarity restraints were applied
to the thermal parameters of the chrysene molecule.
The bond lengths and 1,3- C-N distance of the 
half-occupied acetonitrile molecule were restrained
to be approximately equal to those of the fully
occupied equivalent.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+18.4762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9971
_refine_ls_number_parameters     458
_refine_ls_number_restraints     449
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.6747(8) 0.4103(12) 0.4961(4) 0.090(5) Uani 0.5 1 d DG U P A -1
H23 H 0.625013 0.463617 0.496536 0.108 Uiso 0.5 1 calc R U P A -1
C24 C 0.7552(10) 0.4674(11) 0.4951(5) 0.112(9) Uiso 0.5 1 d DG U P A -1
H24 H 0.760616 0.559726 0.494783 0.135 Uiso 0.5 1 calc R U P A -1
C25 C 0.8279(7) 0.3894(16) 0.4944(4) 0.105(7) Uiso 0.5 1 d DG U P A -1
H25 H 0.882996 0.428408 0.493690 0.126 Uiso 0.5 1 calc R U P A -1
C26 C 0.8201(6) 0.2543(15) 0.4948(4) 0.100(6) Uani 0.5 1 d DG U P A -1
H26 H 0.869774 0.200981 0.494351 0.120 Uiso 0.5 1 calc R U P A -1
C27 C 0.7395(8) 0.1972(10) 0.4958(3) 0.083(5) Uani 0.5 1 d DG U P A -1
C40 C 0.6668(6) 0.2752(12) 0.4965(3) 0.063(4) Uani 0.5 1 d DG U P A -1
C28 C 0.7308(11) 0.0618(14) 0.4959(5) 0.093(6) Uani 0.5 1 d D U P A -1
H28 H 0.780092 0.007729 0.495179 0.111 Uiso 0.5 1 calc R U P A -1
C29 C 0.6502(10) 0.0062(15) 0.4969(4) 0.085(6) Uani 0.5 1 d D U P A -1
H29 H 0.645392 -0.086167 0.497030 0.102 Uiso 0.5 1 calc R U P A -1
C30 C 0.5758(6) 0.0810(11) 0.4977(3) 0.070(4) Uani 0.5 1 d DG U P A -1
C31 C 0.4956(8) 0.0227(8) 0.4989(3) 0.076(5) Uani 0.5 1 d DG U P A -1
C36 C 0.4224(6) 0.0996(11) 0.4992(3) 0.078(4) Uani 0.5 1 d DG U P A -1
C37 C 0.4292(6) 0.2348(10) 0.4982(4) 0.083(5) Uani 0.5 1 d DG U P A -1
H37 H 0.379140 0.287341 0.498351 0.099 Uiso 0.5 1 calc R U P A -1
C38 C 0.5094(8) 0.2931(8) 0.4969(4) 0.066(4) Uani 0.5 1 d DG U P A -1
H38 H 0.514046 0.385517 0.496270 0.079 Uiso 0.5 1 calc R U P A -1
C39 C 0.5826(6) 0.2162(12) 0.4967(3) 0.064(4) Uani 0.5 1 d DG U P A -1
C32 C 0.4878(10) -0.1133(12) 0.5002(4) 0.096(6) Uani 0.5 1 d D U P A -1
H32 H 0.537475 -0.166903 0.500536 0.115 Uiso 0.5 1 calc R U P A -1
C33 C 0.4072(12) -0.1691(15) 0.5009(4) 0.097(7) Uani 0.5 1 d D U P A -1
H33 H 0.401617 -0.261402 0.501098 0.117 Uiso 0.5 1 calc R U P A -1
C34 C 0.3347(11) -0.0919(17) 0.5013(3) 0.100(6) Uani 0.5 1 d D U P A -1
H34 H 0.279867 -0.131528 0.502073 0.120 Uiso 0.5 1 calc R U P A -1
C35 C 0.3414(9) 0.0434(17) 0.5007(3) 0.100(7) Uani 0.5 1 d D U P A -1
H35 H 0.291680 0.096494 0.501193 0.121 Uiso 0.5 1 calc R U P A -1
Au1 Au 1.10182(2) 0.24924(2) 0.90526(2) 0.03114(6) Uani 1 1 d . . . . .
Au2 Au 1.10103(2) -0.28996(2) 0.65215(2) 0.02914(6) Uani 1 1 d . . . . .
Fe1 Fe 1.10714(4) 0.21038(6) 0.65632(3) 0.01769(12) Uani 1 1 d . . . . .
S1 S 0.61242(12) -0.14482(16) 0.67703(10) 0.0486(4) Uani 1 1 d . . . . .
N1 N 1.0977(3) 0.2854(5) 1.0570(2) 0.0287(9) Uani 1 1 d . . . . .
N2 N 1.1071(3) -0.5939(4) 0.6558(2) 0.0274(9) Uani 1 1 d . . . . .
N3 N 1.1153(3) 0.2101(5) 0.7552(3) 0.0318(10) Uani 1 1 d . . . . .
N4 N 1.1078(3) 0.0152(5) 0.6534(2) 0.0270(9) Uani 1 1 d . . . . .
N5 N 0.9746(3) 0.2097(4) 0.6549(2) 0.0264(9) Uani 1 1 d . . . . .
N6 N 0.2402(3) 0.2080(4) 0.6621(2) 0.0270(9) Uani 1 1 d . . . . .
N7 N 0.6906(4) -0.0443(5) 0.6722(3) 0.0441(13) Uani 1 1 d . . . . .
N8 N 0.5316(3) -0.0467(5) 0.6751(3) 0.0407(12) Uani 1 1 d . . . . .
N9 N 0.5243(5) 0.1094(7) 0.8413(4) 0.076(2) Uani 1 1 d D . . . .
C1 C 1.0968(4) 0.2753(6) 1.0011(3) 0.0307(12) Uani 1 1 d . . . . .
C2 C 1.1046(4) -0.4827(6) 0.6546(3) 0.0300(11) Uani 1 1 d . . . . .
C3 C 1.1122(3) 0.2218(6) 0.8105(3) 0.0300(11) Uani 1 1 d . . . . .
C4 C 1.1052(4) -0.0956(5) 0.6515(3) 0.0257(10) Uani 1 1 d . . . . .
C5 C 0.9264(4) 0.1110(6) 0.6283(4) 0.0469(18) Uani 1 1 d . . . . .
H5 H 0.954097 0.043865 0.606610 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8392(4) 0.1012(6) 0.6305(4) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.808542 0.027644 0.611619 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7956(3) 0.1988(5) 0.6605(3) 0.0311(12) Uani 1 1 d . . . . .
C8 C 0.8445(4) 0.3027(6) 0.6856(3) 0.0311(12) Uani 1 1 d . . . . .
H8 H 0.817654 0.373993 0.704751 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9327(4) 0.3040(6) 0.6831(3) 0.0325(12) Uani 1 1 d . . . . .
H9 H 0.965117 0.375579 0.702427 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6551(4) 0.0758(6) 0.6680(3) 0.0335(12) Uani 1 1 d . . . . .
C11 C 0.5638(4) 0.0746(6) 0.6701(3) 0.0318(12) Uani 1 1 d . . . . .
C12 C 0.5160(4) 0.1939(6) 0.6660(3) 0.0322(12) Uani 1 1 d . . . . .
C13 C 0.5620(4) 0.3058(6) 0.6613(3) 0.0353(13) Uani 1 1 d . . . . .
H13 H 0.532088 0.386700 0.658932 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6525(4) 0.3066(6) 0.6598(3) 0.0354(13) Uani 1 1 d . . . . .
H14 H 0.680597 0.388169 0.656560 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7011(3) 0.1952(6) 0.6627(3) 0.0320(12) Uani 1 1 d . . . . .
C16 C 0.3757(4) 0.1088(6) 0.6997(3) 0.0331(12) Uani 1 1 d . . . . .
H16 H 0.405831 0.041733 0.725021 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2872(4) 0.1174(5) 0.6972(3) 0.0293(11) Uani 1 1 d . . . . .
H17 H 0.258204 0.056070 0.721612 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2829(4) 0.2945(6) 0.6298(3) 0.0360(13) Uani 1 1 d . . . . .
H18 H 0.250833 0.360281 0.604901 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3717(4) 0.2934(6) 0.6308(4) 0.0416(15) Uani 1 1 d . . . . .
H19 H 0.399137 0.358682 0.607650 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4212(3) 0.1969(5) 0.6656(3) 0.0301(11) Uani 1 1 d . . . . .
C21 C 0.5860(5) 0.1663(8) 0.8401(4) 0.0565(19) Uani 1 1 d D . . . .
C22 C 0.6612(6) 0.2433(11) 0.8372(5) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.666736 0.264920 0.791180 0.118 Uiso 1 1 calc R U . . .
H22B H 0.712111 0.194076 0.856057 0.118 Uiso 1 1 calc R U . . .
H22C H 0.656711 0.323847 0.862395 0.118 Uiso 1 1 calc R U . . .
N10 N 0.7531(12) 0.464(2) 0.5143(12) 0.095(6) Uiso 0.5 1 d D U P B 2
C42 C 0.9112(11) 0.4246(18) 0.5195(9) 0.066(4) Uiso 0.5 1 d . U P B 2
H42A H 0.934076 0.485378 0.488930 0.099 Uiso 0.5 1 calc R U P B 2
H42B H 0.928765 0.335442 0.509963 0.099 Uiso 0.5 1 calc R U P B 2
H42C H 0.933752 0.447430 0.564876 0.099 Uiso 0.5 1 calc R U P B 2
C41 C 0.8224(11) 0.4322(17) 0.5121(9) 0.056(4) Uiso 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C24 1.3900 . ?
C23 C40 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C40 1.3900 . ?
C27 C28 1.394(11) . ?
C40 C39 1.448(10) . ?
C28 C29 1.384(13) . ?
C29 C30 1.394(13) . ?
C30 C31 1.3900 . ?
C30 C39 1.3900 . ?
C31 C36 1.3900 . ?
C31 C32 1.399(11) . ?
C36 C37 1.3900 . ?
C36 C35 1.393(11) . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C32 C33 1.385(12) . ?
C33 C34 1.382(12) . ?
C34 C35 1.390(12) . ?
Au1 C3 1.982(6) . ?
Au1 C1 1.988(6) . ?
Au1 Au2 3.2688(9) 2_756 ?
Au2 C2 1.976(6) . ?
Au2 C4 1.993(5) . ?
Fe1 N4 2.001(5) . ?
Fe1 N2 2.006(5) 1_565 ?
Fe1 N3 2.008(5) . ?
Fe1 N1 2.017(5) 4_565 ?
Fe1 N5 2.067(5) . ?
Fe1 N6 2.068(4) 1_655 ?
S1 N7 1.610(6) . ?
S1 N8 1.610(6) . ?
N1 C1 1.146(7) . ?
N2 C2 1.140(7) . ?
N3 C3 1.144(7) . ?
N4 C4 1.137(7) . ?
N5 C9 1.335(7) . ?
N5 C5 1.337(7) . ?
N6 C18 1.331(7) . ?
N6 C17 1.337(7) . ?
N7 C10 1.349(8) . ?
N8 C11 1.349(8) . ?
N9 C21 1.129(10) . ?
C5 C6 1.371(9) . ?
C6 C7 1.393(9) . ?
C7 C8 1.373(8) . ?
C7 C15 1.482(8) . ?
C8 C9 1.386(8) . ?
C10 C15 1.430(8) . ?
C10 C11 1.431(8) . ?
C11 C12 1.430(8) . ?
C12 C13 1.363(8) . ?
C12 C20 1.480(8) . ?
C13 C14 1.418(8) . ?
C14 C15 1.369(8) . ?
C16 C17 1.381(8) . ?
C16 C20 1.387(8) . ?
C18 C19 1.386(8) . ?
C19 C20 1.396(8) . ?
C21 C22 1.423(12) . ?
N10 C41 1.139(17) . ?
C42 C41 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C23 C40 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C40 120.0 . . ?
C26 C27 C28 120.5(9) . . ?
C40 C27 C28 119.5(9) . . ?
C27 C40 C23 120.0 . . ?
C27 C40 C39 120.2(10) . . ?
C23 C40 C39 119.8(10) . . ?
C29 C28 C27 119.9(11) . . ?
C28 C29 C30 122.4(13) . . ?
C31 C30 C39 120.0 . . ?
C31 C30 C29 121.2(10) . . ?
C39 C30 C29 118.8(10) . . ?
C36 C31 C30 120.0 . . ?
C36 C31 C32 119.4(8) . . ?
C30 C31 C32 120.6(8) . . ?
C31 C36 C37 120.0 . . ?
C31 C36 C35 121.0(8) . . ?
C37 C36 C35 119.0(8) . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C30 120.0 . . ?
C38 C39 C40 120.8(9) . . ?
C30 C39 C40 119.2(9) . . ?
C33 C32 C31 119.5(9) . . ?
C34 C33 C32 120.7(10) . . ?
C33 C34 C35 120.5(10) . . ?
C34 C35 C36 118.8(9) . . ?
C3 Au1 C1 177.5(2) . . ?
C3 Au1 Au2 79.73(16) . 2_756 ?
C1 Au1 Au2 102.63(16) . 2_756 ?
C2 Au2 C4 176.5(2) . . ?
C2 Au2 Au1 98.91(16) . 2_746 ?
C4 Au2 Au1 84.62(16) . 2_746 ?
N4 Fe1 N2 177.95(19) . 1_565 ?
N4 Fe1 N3 91.6(2) . . ?
N2 Fe1 N3 90.4(2) 1_565 . ?
N4 Fe1 N1 89.55(19) . 4_565 ?
N2 Fe1 N1 88.46(19) 1_565 4_565 ?
N3 Fe1 N1 178.7(2) . 4_565 ?
N4 Fe1 N5 90.30(18) . . ?
N2 Fe1 N5 90.22(18) 1_565 . ?
N3 Fe1 N5 87.49(18) . . ?
N1 Fe1 N5 91.95(18) 4_565 . ?
N4 Fe1 N6 88.91(18) . 1_655 ?
N2 Fe1 N6 90.66(18) 1_565 1_655 ?
N3 Fe1 N6 90.01(18) . 1_655 ?
N1 Fe1 N6 90.57(18) 4_565 1_655 ?
N5 Fe1 N6 177.36(18) . 1_655 ?
N7 S1 N8 101.4(3) . . ?
C1 N1 Fe1 174.8(5) . 4_566 ?
C2 N2 Fe1 177.9(5) . 1_545 ?
C3 N3 Fe1 171.4(5) . . ?
C4 N4 Fe1 177.7(5) . . ?
C9 N5 C5 116.2(5) . . ?
C9 N5 Fe1 122.2(4) . . ?
C5 N5 Fe1 121.5(4) . . ?
C18 N6 C17 117.0(5) . . ?
C18 N6 Fe1 121.5(4) . 1_455 ?
C17 N6 Fe1 121.5(4) . 1_455 ?
C10 N7 S1 106.2(4) . . ?
C11 N8 S1 106.2(4) . . ?
N1 C1 Au1 176.1(5) . . ?
N2 C2 Au2 179.5(6) . . ?
N3 C3 Au1 176.9(5) . . ?
N4 C4 Au2 177.7(5) . . ?
N5 C5 C6 123.7(6) . . ?
C5 C6 C7 120.1(6) . . ?
C8 C7 C6 116.2(5) . . ?
C8 C7 C15 121.2(5) . . ?
C6 C7 C15 122.5(5) . . ?
C7 C8 C9 120.3(5) . . ?
N5 C9 C8 123.3(5) . . ?
N7 C10 C15 125.4(5) . . ?
N7 C10 C11 113.2(5) . . ?
C15 C10 C11 121.4(5) . . ?
N8 C11 C12 126.5(5) . . ?
N8 C11 C10 113.1(5) . . ?
C12 C11 C10 120.4(5) . . ?
C13 C12 C11 116.6(5) . . ?
C13 C12 C20 121.2(5) . . ?
C11 C12 C20 122.2(5) . . ?
C12 C13 C14 122.8(6) . . ?
C15 C14 C13 122.9(5) . . ?
C14 C15 C10 115.8(5) . . ?
C14 C15 C7 121.8(5) . . ?
C10 C15 C7 122.4(5) . . ?
C17 C16 C20 120.7(5) . . ?
N6 C17 C16 123.1(5) . . ?
N6 C18 C19 123.2(5) . . ?
C18 C19 C20 120.3(6) . . ?
C16 C20 C19 115.6(5) . . ?
C16 C20 C12 123.7(5) . . ?
C19 C20 C12 120.7(5) . . ?
N9 C21 C22 177.2(10) . . ?
N10 C41 C42 164(2) . . ?

_refine_diff_density_max         3.002
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.184



