# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_lp1350_120k
_database_code_depnum_ccdc_archive 'CCDC 1847351'
# end Validation Reply Form
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_lp1350_120k         
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE:The structure has been refined as a two-component inversion twin,
using TWIN -1 0 0 0 -1 0 0 0 1 and BASF which converged to a value of 0.019
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Au4 Fe2 N12, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 Fe2 N12'
_chemical_formula_weight         1976.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   33.2202(13)
_cell_length_b                   13.2404(5)
_cell_length_c                   15.2020(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.3920(10)
_cell_angle_gamma                90
_cell_volume                     6137.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.24
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    10.042
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.7610. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            218281
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.785
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      120.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                23132
_reflns_number_total             32791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.791
_refine_diff_density_min         -4.671
_refine_diff_density_rms         0.349
_refine_ls_abs_structure_details 
;
 Flack x determined using 9459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         32791
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_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 0.43843(2) 0.01452(3) 0.78415(2) 0.01677(8) Uani 1 1 d . . . . .
Au2 Au 0.46437(2) 0.48450(3) 0.28380(2) 0.01596(7) Uani 1 1 d . . . . .
Au3 Au 0.53775(2) 0.00083(2) 0.32462(2) 0.01464(7) Uani 1 1 d . . . . .
Au4 Au 0.56172(2) 0.49882(2) 0.34598(2) 0.01446(7) Uani 1 1 d . . . . .
Fe1 Fe 0.45078(5) 0.25096(11) 0.53401(10) 0.01047(16) Uani 1 1 d . . . . .
Fe2 Fe 0.55125(4) 0.24853(10) 0.08593(9) 0.00934(16) Uani 1 1 d . . . . .
N1 N 0.8868(2) 0.2120(6) 0.9693(5) 0.0143(14) Uani 1 1 d . . . . .
N2 N 0.5148(2) 0.2156(6) 0.5989(5) 0.0139(13) Uani 1 1 d . . . . .
N3 N 0.4401(3) 0.1613(6) 0.6234(5) 0.0150(14) Uani 1 1 d . . . . .
N4 N 0.4621(3) 0.3403(6) 0.4456(5) 0.0149(14) Uani 1 1 d . . . . .
N5 N 0.4423(2) -0.1404(6) 0.9428(5) 0.0148(14) Uani 1 1 d . . . . .
N6 N 0.4585(3) 0.3609(6) 0.6227(5) 0.0165(15) Uani 1 1 d . . . . .
N7 N 0.4862(2) 0.2714(6) 0.0225(5) 0.0143(13) Uani 1 1 d . . . . .
N8 N 0.1159(2) 0.2755(5) -0.3534(4) 0.0117(12) Uani 1 1 d . . . . .
N9 N 0.5421(2) 0.1490(5) 0.1680(5) 0.0133(13) Uani 1 1 d . . . . .
N10 N 0.5573(2) 0.3487(5) 0.1830(5) 0.0141(13) Uani 1 1 d . . . . .
N11 N 0.5593(2) 0.6519(5) 0.5010(5) 0.0128(12) Uani 1 1 d . . . . .
N12 N 0.5464(2) 0.1473(5) -0.0087(5) 0.0124(12) Uani 1 1 d . . . . .
C1 C 0.8662(3) 0.2127(7) 0.8732(6) 0.0160(16) Uani 1 1 d . . . . .
H1 H 0.882895 0.226745 0.836369 0.019 Uiso 1 1 calc R . . . .
C2 C 0.8218(3) 0.1938(7) 0.8256(6) 0.0163(15) Uani 1 1 d . . . . .
H2 H 0.809122 0.193137 0.757483 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7952(3) 0.1758(7) 0.8760(6) 0.0160(16) Uani 1 1 d . . . . .
C4 C 0.8174(3) 0.1706(7) 0.9756(6) 0.0180(16) Uani 1 1 d . . . . .
H4 H 0.801801 0.153090 1.013965 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8622(3) 0.1910(7) 1.0191(6) 0.0184(17) Uani 1 1 d . . . . .
H5 H 0.875979 0.190015 1.087076 0.022 Uiso 1 1 calc R . . . .
C6 C 0.7469(3) 0.1661(7) 0.8263(6) 0.0170(16) Uani 1 1 d . . . . .
C7 C 0.7254(3) 0.1837(7) 0.7289(6) 0.0189(16) Uani 1 1 d . . . . .
H7 H 0.742161 0.196257 0.691868 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6800(3) 0.1832(6) 0.6842(6) 0.0175(15) Uani 1 1 d . . . . .
H8 H 0.666343 0.196471 0.617378 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6541(3) 0.1638(7) 0.7352(6) 0.0183(17) Uani 1 1 d . . . . .
C10 C 0.6760(3) 0.1409(7) 0.8323(7) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.659378 0.123496 0.868481 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7212(3) 0.1427(8) 0.8774(6) 0.025(2) Uani 1 1 d . . . . .
H11 H 0.735013 0.127844 0.943898 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6055(3) 0.1738(7) 0.6891(6) 0.0156(15) Uani 1 1 d . . . . .
C13 C 0.5823(3) 0.1657(8) 0.5900(6) 0.0218(18) Uani 1 1 d . . . . .
H13 H 0.597082 0.145075 0.550865 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5385(3) 0.1871(7) 0.5490(6) 0.0178(16) Uani 1 1 d . . . . .
H14 H 0.523860 0.181593 0.481385 0.021 Uiso 1 1 calc R . . . .
C15 C 0.5369(3) 0.2199(6) 0.6954(6) 0.0157(15) Uani 1 1 d . . . . .
H15 H 0.521059 0.237452 0.733173 0.019 Uiso 1 1 calc R . . . .
C16 C 0.5810(3) 0.2004(7) 0.7417(6) 0.0178(16) Uani 1 1 d . . . . .
H16 H 0.594725 0.205135 0.809516 0.021 Uiso 1 1 calc R . . . .
C17 C 0.4392(3) -0.0808(7) 0.8859(7) 0.0169(17) Uani 1 1 d . . . . .
C18 C 0.4385(3) 0.1086(7) 0.6828(7) 0.0183(17) Uani 1 1 d . . . . .
C19 C 0.4643(3) 0.3911(7) 0.3866(7) 0.0193(18) Uani 1 1 d . . . . .
C20 C 0.4604(3) 0.4202(8) 0.6799(6) 0.0181(17) Uani 1 1 d . . . . .
C21 C 0.4589(3) 0.1934(7) -0.0083(6) 0.0187(16) Uani 1 1 d . . . . .
H21 H 0.470453 0.127056 0.007218 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4147(3) 0.2047(7) -0.0616(6) 0.0203(17) Uani 1 1 d . . . . .
H22 H 0.396698 0.146749 -0.084656 0.024 Uiso 1 1 calc R . . . .
C23 C 0.3961(3) 0.3016(6) -0.0821(5) 0.0157(15) Uani 1 1 d . . . . .
C24 C 0.4245(3) 0.3826(7) -0.0461(6) 0.0180(16) Uani 1 1 d . . . . .
H24 H 0.413417 0.449636 -0.056433 0.022 Uiso 1 1 calc R . . . .
C25 C 0.4689(3) 0.3659(6) 0.0048(5) 0.0142(14) Uani 1 1 d . . . . .
H25 H 0.487865 0.422328 0.027984 0.017 Uiso 1 1 calc R . . . .
C26 C 0.3486(3) 0.3125(7) -0.1390(6) 0.0197(17) Uani 1 1 d . . . . .
C27 C 0.3265(3) 0.2405(7) -0.2098(6) 0.0241(18) Uani 1 1 d . . . . .
H27 H 0.342844 0.190828 -0.226563 0.029 Uiso 1 1 calc R . . . .
C28 C 0.2813(3) 0.2413(7) -0.2554(6) 0.0237(18) Uani 1 1 d . . . . .
H28 H 0.267238 0.191811 -0.302960 0.028 Uiso 1 1 calc R . . . .
C29 C 0.2559(3) 0.3120(6) -0.2336(6) 0.0177(15) Uani 1 1 d . . . . .
C30 C 0.2779(3) 0.3879(6) -0.1693(6) 0.0161(14) Uani 1 1 d . . . . .
H30 H 0.261566 0.440696 -0.156770 0.019 Uiso 1 1 calc R . . . .
C31 C 0.3235(3) 0.3880(6) -0.1228(6) 0.0169(15) Uani 1 1 d . . . . .
H31 H 0.337642 0.440856 -0.079267 0.020 Uiso 1 1 calc R . . . .
C32 C 0.2073(3) 0.3021(6) -0.2748(5) 0.0144(14) Uani 1 1 d . . . . .
C33 C 0.1883(3) 0.2082(6) -0.2993(6) 0.0162(14) Uani 1 1 d . . . . .
H33 H 0.206414 0.150216 -0.290184 0.019 Uiso 1 1 calc R . . . .
C34 C 0.1435(3) 0.1976(7) -0.3368(5) 0.0166(15) Uani 1 1 d . . . . .
H34 H 0.131566 0.131538 -0.351790 0.020 Uiso 1 1 calc R . . . .
C35 C 0.1342(3) 0.3674(6) -0.3312(5) 0.0138(14) Uani 1 1 d . . . . .
H35 H 0.115322 0.424291 -0.343490 0.017 Uiso 1 1 calc R . . . .
C36 C 0.1789(3) 0.3838(7) -0.2914(6) 0.0170(15) Uani 1 1 d . . . . .
H36 H 0.190228 0.450277 -0.275529 0.020 Uiso 1 1 calc R . . . .
C37 C 0.5378(3) 0.0936(6) 0.2221(6) 0.0149(15) Uani 1 1 d . . . . .
C38 C 0.5601(3) 0.4032(7) 0.2441(6) 0.0153(15) Uani 1 1 d . . . . .
C39 C 0.5436(3) -0.0915(7) 0.4322(6) 0.0171(17) Uani 1 1 d . . . . .
C40 C 0.5618(3) 0.5952(7) 0.4452(6) 0.0155(15) Uani 1 1 d . . . . .
C41 C 0.1405(3) 0.3493(9) -0.0836(7) 0.034(3) Uani 1 1 d . . . . .
H41 H 0.109404 0.353816 -0.113791 0.041 Uiso 1 1 calc R . . . .
C42 C 0.1612(3) 0.2613(8) -0.0956(6) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.144338 0.206420 -0.132150 0.034 Uiso 1 1 calc R . . . .
C43 C 0.2073(3) 0.2553(7) -0.0526(6) 0.0223(17) Uani 1 1 d . . . . .
C44 C 0.2315(3) 0.3383(7) 0.0030(5) 0.0179(15) Uani 1 1 d . . . . .
C45 C 0.2095(3) 0.4257(7) 0.0147(7) 0.026(2) Uani 1 1 d . . . . .
C46 C 0.1637(4) 0.4292(9) -0.0295(7) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.148571 0.487273 -0.022126 0.037 Uiso 1 1 calc R . . . .
C47 C 0.2308(3) 0.1702(7) -0.0642(6) 0.0240(18) Uani 1 1 d . . . . .
H47 H 0.214896 0.115241 -0.102401 0.029 Uiso 1 1 calc R . . . .
C48 C 0.2743(3) 0.1650(7) -0.0233(6) 0.0260(19) Uani 1 1 d . . . . .
H48 H 0.288546 0.106461 -0.032790 0.031 Uiso 1 1 calc R . . . .
C49 C 0.3003(3) 0.2461(7) 0.0352(6) 0.0203(16) Uani 1 1 d . . . . .
C50 C 0.2782(3) 0.3337(7) 0.0472(6) 0.0205(16) Uani 1 1 d . . . . .
C51 C 0.3027(3) 0.4161(7) 0.1029(6) 0.0245(19) Uani 1 1 d . . . . .
C52 C 0.2793(4) 0.5012(7) 0.1168(7) 0.029(2) Uani 1 1 d . . . . .
H52 H 0.295114 0.555463 0.156163 0.035 Uiso 1 1 calc R . . . .
C53 C 0.2349(4) 0.5058(7) 0.0748(8) 0.031(2) Uani 1 1 d . . . . .
H53 H 0.220273 0.563176 0.085529 0.037 Uiso 1 1 calc R . . . .
C54 C 0.3696(3) 0.3224(10) 0.1333(7) 0.037(3) Uani 1 1 d . . . . .
H54 H 0.400677 0.318420 0.162452 0.045 Uiso 1 1 calc R . . . .
C55 C 0.3485(4) 0.4096(10) 0.1451(7) 0.033(3) Uani 1 1 d . . . . .
H55 H 0.365214 0.464459 0.181742 0.040 Uiso 1 1 calc R . . . .
C56 C 0.3459(3) 0.2421(8) 0.0801(6) 0.028(2) Uani 1 1 d . . . . .
H56 H 0.360865 0.183174 0.073973 0.034 Uiso 1 1 calc R . . . .
C57 C 0.6316(4) 0.4233(7) 0.6178(7) 0.037(3) Uani 1 1 d . . . . .
H57 H 0.604659 0.423385 0.562992 0.045 Uiso 1 1 calc R . . . .
C58 C 0.6704(4) 0.4309(8) 0.6064(7) 0.040(3) Uani 1 1 d . . . . .
H58 H 0.669906 0.435331 0.543569 0.048 Uiso 1 1 calc R . . . .
C59 C 0.7109(4) 0.4324(7) 0.6854(7) 0.031(2) Uani 1 1 d . . . . .
C60 C 0.7104(3) 0.4245(6) 0.7784(6) 0.0227(19) Uani 1 1 d . . . . .
C61 C 0.6708(3) 0.4144(7) 0.7893(6) 0.0235(19) Uani 1 1 d . . . . .
C62 C 0.6313(3) 0.4156(7) 0.7075(7) 0.029(2) Uani 1 1 d . . . . .
H62 H 0.604161 0.411027 0.714345 0.035 Uiso 1 1 calc R . . . .
C63 C 0.7524(5) 0.4416(7) 0.6779(8) 0.039(3) Uani 1 1 d . . . . .
H63 H 0.752965 0.446047 0.615970 0.047 Uiso 1 1 calc R . . . .
C64 C 0.7903(4) 0.4442(8) 0.7546(8) 0.038(3) Uani 1 1 d . . . . .
H64 H 0.817129 0.450731 0.746515 0.046 Uiso 1 1 calc R . . . .
C65 C 0.7908(4) 0.4372(7) 0.8496(7) 0.027(2) Uani 1 1 d . . . . .
C66 C 0.7509(3) 0.4239(6) 0.8605(6) 0.0208(17) Uani 1 1 d . . . . .
C67 C 0.7512(3) 0.4091(7) 0.9533(6) 0.0227(18) Uani 1 1 d . . . . .
C68 C 0.7100(3) 0.3963(7) 0.9611(7) 0.0243(18) Uani 1 1 d . . . . .
H68 H 0.709609 0.384202 1.022350 0.029 Uiso 1 1 calc R . . . .
C69 C 0.6718(3) 0.4008(8) 0.8842(7) 0.0262(19) Uani 1 1 d . . . . .
H69 H 0.644982 0.395053 0.892490 0.031 Uiso 1 1 calc R . . . .
C70 C 0.8307(4) 0.4383(8) 0.9319(9) 0.036(3) Uani 1 1 d . . . . .
H70 H 0.857765 0.447461 0.925642 0.043 Uiso 1 1 calc R . . . .
C71 C 0.8298(3) 0.4261(8) 1.0213(8) 0.035(2) Uani 1 1 d . . . . .
H71 H 0.856626 0.428803 1.076358 0.042 Uiso 1 1 calc R . . . .
C72 C 0.7911(3) 0.4099(8) 1.0331(7) 0.030(2) Uani 1 1 d . . . . .
H72 H 0.791691 0.399441 1.095442 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au3 3.1136(5) 2 ?
Au1 C17 1.989(9) . ?
Au1 C18 1.982(9) . ?
Au2 Au4 2.9934(5) . ?
Au2 C19 1.993(10) . ?
Au2 C20 1.984(9) 2_564 ?
Au3 C37 1.985(8) . ?
Au3 C39 1.988(9) . ?
Au4 C38 1.985(8) . ?
Au4 C40 1.974(8) . ?
Fe1 N1 2.015(8) 4_454 ?
Fe1 N2 2.011(7) . ?
Fe1 N3 1.940(8) . ?
Fe1 N4 1.937(8) . ?
Fe1 N5 1.958(8) 2_554 ?
Fe1 N6 1.930(8) . ?
Fe2 N7 2.009(7) . ?
Fe2 N8 1.999(7) 4 ?
Fe2 N9 1.920(7) . ?
Fe2 N10 1.934(7) . ?
Fe2 N11 1.936(7) 2_564 ?
Fe2 N12 1.926(7) . ?
N1 C1 1.345(10) . ?
N1 C5 1.346(11) . ?
N2 C14 1.345(11) . ?
N2 C15 1.356(10) . ?
N3 C18 1.159(11) . ?
N4 C19 1.146(11) . ?
N5 C17 1.145(11) . ?
N6 C20 1.156(11) . ?
N7 C21 1.331(11) . ?
N7 C25 1.359(10) . ?
N8 C34 1.336(10) . ?
N8 C35 1.342(10) . ?
N9 C37 1.152(10) . ?
N10 C38 1.150(10) . ?
N11 C40 1.161(10) . ?
N12 C39 1.138(10) 2_554 ?
C1 H1 0.9500 . ?
C1 C2 1.384(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(12) . ?
C3 C4 1.398(11) . ?
C3 C6 1.483(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(12) . ?
C6 C11 1.397(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(12) . ?
C9 C10 1.395(12) . ?
C9 C12 1.489(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(12) . ?
C12 C16 1.393(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.372(12) . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.374(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(12) . ?
C23 C24 1.389(12) . ?
C23 C26 1.477(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(12) . ?
C26 C31 1.383(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(11) . ?
C29 C30 1.390(11) . ?
C29 C32 1.488(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(11) . ?
C32 C36 1.389(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(11) . ?
C36 H36 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.401(14) . ?
C41 C46 1.374(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.409(12) . ?
C43 C44 1.424(12) . ?
C43 C47 1.421(13) . ?
C44 C45 1.417(12) . ?
C44 C50 1.426(12) . ?
C45 C46 1.398(14) . ?
C45 C53 1.435(14) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.328(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.443(13) . ?
C49 C50 1.424(12) . ?
C49 C56 1.393(13) . ?
C50 C51 1.422(12) . ?
C51 C52 1.432(14) . ?
C51 C55 1.397(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.355(17) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.399(16) . ?
C54 C56 1.377(15) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.372(17) . ?
C57 C62 1.371(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.403(15) . ?
C59 C60 1.425(12) . ?
C59 C63 1.432(16) . ?
C60 C61 1.395(14) . ?
C60 C66 1.427(14) . ?
C61 C62 1.406(13) . ?
C61 C69 1.442(12) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.335(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.440(14) . ?
C65 C66 1.411(13) . ?
C65 C70 1.415(15) . ?
C66 C67 1.422(12) . ?
C67 C68 1.430(13) . ?
C67 C72 1.398(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.342(13) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.380(15) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(15) . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Au1 Au3 96.9(3) . 2 ?
C18 Au1 Au3 82.3(3) . 2 ?
C18 Au1 C17 179.1(4) . . ?
C19 Au2 Au4 97.4(3) . . ?
C20 Au2 Au4 86.2(3) 2_564 . ?
C20 Au2 C19 176.2(4) 2_564 . ?
C37 Au3 Au1 102.5(2) . 2_554 ?
C37 Au3 C39 174.8(4) . . ?
C39 Au3 Au1 82.7(3) . 2_554 ?
C38 Au4 Au2 91.3(3) . . ?
C40 Au4 Au2 87.5(2) . . ?
C40 Au4 C38 178.6(4) . . ?
N2 Fe1 N1 179.4(4) . 4_454 ?
N3 Fe1 N1 92.3(3) . 4_454 ?
N3 Fe1 N2 88.0(3) . . ?
N3 Fe1 N5 91.3(3) . 2_554 ?
N4 Fe1 N1 88.3(3) . 4_454 ?
N4 Fe1 N2 91.3(3) . . ?
N4 Fe1 N3 179.4(4) . . ?
N4 Fe1 N5 88.7(3) . 2_554 ?
N5 Fe1 N1 90.5(3) 2_554 4_454 ?
N5 Fe1 N2 90.0(3) 2_554 . ?
N6 Fe1 N1 88.8(3) . 4_454 ?
N6 Fe1 N2 90.7(3) . . ?
N6 Fe1 N3 89.0(3) . . ?
N6 Fe1 N4 90.9(3) . . ?
N6 Fe1 N5 179.3(4) . 2_554 ?
N8 Fe2 N7 178.9(3) 4 . ?
N9 Fe2 N7 89.9(3) . . ?
N9 Fe2 N8 90.5(3) . 4 ?
N9 Fe2 N10 88.3(3) . . ?
N9 Fe2 N11 178.8(4) . 2_564 ?
N9 Fe2 N12 91.1(3) . . ?
N10 Fe2 N7 91.7(3) . . ?
N10 Fe2 N8 89.4(3) . 4 ?
N10 Fe2 N11 92.4(3) . 2_564 ?
N11 Fe2 N7 89.1(3) 2_564 . ?
N11 Fe2 N8 90.4(3) 2_564 4 ?
N12 Fe2 N7 89.5(3) . . ?
N12 Fe2 N8 89.4(3) . 4 ?
N12 Fe2 N10 178.7(3) . . ?
N12 Fe2 N11 88.2(3) . 2_564 ?
C1 N1 Fe1 120.8(6) . 4 ?
C1 N1 C5 116.8(8) . . ?
C5 N1 Fe1 122.3(6) . 4 ?
C14 N2 Fe1 122.0(6) . . ?
C14 N2 C15 115.7(7) . . ?
C15 N2 Fe1 122.3(6) . . ?
C18 N3 Fe1 172.6(8) . . ?
C19 N4 Fe1 172.7(8) . . ?
C17 N5 Fe1 174.1(8) . 2 ?
C20 N6 Fe1 172.3(8) . . ?
C21 N7 Fe2 120.3(6) . . ?
C21 N7 C25 118.0(7) . . ?
C25 N7 Fe2 121.6(6) . . ?
C34 N8 Fe2 119.7(6) . 4_454 ?
C34 N8 C35 116.4(7) . . ?
C35 N8 Fe2 123.8(5) . 4_454 ?
C37 N9 Fe2 175.6(7) . . ?
C38 N10 Fe2 175.3(7) . . ?
C40 N11 Fe2 175.4(7) . 2_565 ?
C39 N12 Fe2 176.3(7) 2_554 . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(8) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.1(8) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C6 121.7(8) . . ?
C4 C3 C2 115.2(8) . . ?
C4 C3 C6 123.1(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.1(8) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 121.6(8) . . ?
C7 C6 C11 117.5(8) . . ?
C11 C6 C3 120.8(8) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(8) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(8) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 116.7(8) . . ?
C8 C9 C12 121.1(8) . . ?
C10 C9 C12 122.1(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(8) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(8) . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C9 122.1(8) . . ?
C16 C12 C9 121.6(8) . . ?
C16 C12 C13 116.1(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(8) . . ?
C14 C13 H13 119.8 . . ?
N2 C14 C13 123.9(8) . . ?
N2 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
N2 C15 H15 118.1 . . ?
N2 C15 C16 123.9(8) . . ?
C16 C15 H15 118.1 . . ?
C12 C16 H16 120.0 . . ?
C15 C16 C12 120.0(8) . . ?
C15 C16 H16 120.0 . . ?
N5 C17 Au1 174.0(9) . . ?
N3 C18 Au1 177.0(9) . . ?
N4 C19 Au2 176.0(9) . . ?
N6 C20 Au2 176.5(8) . 2_565 ?
N7 C21 H21 118.6 . . ?
N7 C21 C22 122.8(8) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C26 119.6(8) . . ?
C24 C23 C22 116.7(7) . . ?
C24 C23 C26 123.8(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
N7 C25 C24 122.1(8) . . ?
N7 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C23 119.5(8) . . ?
C31 C26 C23 123.1(8) . . ?
C31 C26 C27 117.3(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(8) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 117.1(8) . . ?
C28 C29 C32 120.2(8) . . ?
C30 C29 C32 122.6(7) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(8) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 121.2(8) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C29 119.8(7) . . ?
C33 C32 C36 116.7(7) . . ?
C36 C32 C29 123.5(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(8) . . ?
C34 C33 H33 119.7 . . ?
N8 C34 C33 123.3(8) . . ?
N8 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
N8 C35 H35 118.2 . . ?
N8 C35 C36 123.6(8) . . ?
C36 C35 H35 118.2 . . ?
C32 C36 H36 120.3 . . ?
C35 C36 C32 119.4(8) . . ?
C35 C36 H36 120.3 . . ?
N9 C37 Au3 173.3(8) . . ?
N10 C38 Au4 177.0(8) . . ?
N12 C39 Au3 177.4(9) 2 . ?
N11 C40 Au4 176.2(8) . . ?
C42 C41 H41 119.0 . . ?
C46 C41 H41 119.0 . . ?
C46 C41 C42 122.0(10) . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.1(10) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C44 119.0(9) . . ?
C42 C43 C47 122.5(9) . . ?
C47 C43 C44 118.5(8) . . ?
C43 C44 C50 120.0(8) . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 C50 119.6(8) . . ?
C44 C45 C53 118.8(9) . . ?
C46 C45 C44 118.9(10) . . ?
C46 C45 C53 122.2(10) . . ?
C41 C46 C45 120.5(10) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C43 C47 H47 118.9 . . ?
C48 C47 C43 122.1(9) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.7(9) . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 118.1(8) . . ?
C56 C49 C48 123.0(9) . . ?
C56 C49 C50 119.0(9) . . ?
C49 C50 C44 119.6(8) . . ?
C51 C50 C44 120.5(8) . . ?
C51 C50 C49 119.9(9) . . ?
C50 C51 C52 118.3(9) . . ?
C55 C51 C50 119.2(10) . . ?
C55 C51 C52 122.5(10) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.3(10) . . ?
C53 C52 H52 119.3 . . ?
C45 C53 H53 119.3 . . ?
C52 C53 C45 121.4(9) . . ?
C52 C53 H53 119.3 . . ?
C55 C54 H54 119.6 . . ?
C56 C54 H54 119.6 . . ?
C56 C54 C55 120.9(10) . . ?
C51 C55 C54 120.1(11) . . ?
C51 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C49 C56 H56 119.5 . . ?
C54 C56 C49 121.0(10) . . ?
C54 C56 H56 119.5 . . ?
C58 C57 H57 119.7 . . ?
C62 C57 H57 119.7 . . ?
C62 C57 C58 120.6(10) . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.6(10) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 117.5(10) . . ?
C58 C59 C63 124.0(10) . . ?
C60 C59 C63 118.5(10) . . ?
C59 C60 C66 119.3(9) . . ?
C61 C60 C59 120.6(9) . . ?
C61 C60 C66 120.1(7) . . ?
C60 C61 C62 119.1(8) . . ?
C60 C61 C69 119.0(8) . . ?
C62 C61 C69 121.9(9) . . ?
C57 C62 C61 120.5(10) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C59 C63 H63 118.8 . . ?
C64 C63 C59 122.4(9) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(10) . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 119.2(10) . . ?
C66 C65 C70 119.4(9) . . ?
C70 C65 C64 121.4(9) . . ?
C65 C66 C60 120.1(8) . . ?
C65 C66 C67 119.9(9) . . ?
C67 C66 C60 120.0(8) . . ?
C66 C67 C68 118.0(9) . . ?
C72 C67 C66 119.3(9) . . ?
C72 C67 C68 122.7(9) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.9(8) . . ?
C69 C68 H68 119.1 . . ?
C61 C69 H69 119.5 . . ?
C68 C69 C61 120.9(9) . . ?
C68 C69 H69 119.5 . . ?
C65 C70 H70 120.2 . . ?
C71 C70 C65 119.5(9) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.0 . . ?
C70 C71 C72 121.9(10) . . ?
C72 C71 H71 119.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0(9) . . ?
C71 C72 H72 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'



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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1862017'

# end Validation Reply Form

#Added by publCIF (lu. 13. ago. 11:36:58 2018)


_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT214_shelx               
;
PROBLEM: Atom C64       (Anion/Solvent) ADP max/min Ratio        5.4 prolat
RESPONSE: The structure presents a strong disorder on the
pyrene molecules and therefore ISOR restraints were applied on the most part
of the pyrene C atoms. 
;
_vrf_PLAT241_shelx               
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C43, c56, Check 
RESPONSE: The structure presents a strong disorder on the
pyrene molecules and therefore ISOR restraints were applied on the most part
of the pyrene C atoms. 
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C66 Check 
RESPONSE: The structure presents a strong disorder on the
pyrene molecules and therefore ISOR restraints were applied on the most part
of the pyrene C atoms.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02039 Ang.

RESPONSE: The diffracted intensity at high resolutions of the crystal at this
temperature was weak. Moreover, the structure presents a strong disorder on the
pyrene molecules and therefore ISOR restraints were applied on the most part
of the pyrene C atoms.
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Au4 N12 Zn2, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 N12 Zn2'
_chemical_formula_weight         1995.80
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   33.4492(11)
_cell_length_b                   13.0989(5)
_cell_length_c                   16.2467(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.538(3)
_cell_angle_gamma                90
_cell_volume                     6574.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    280(1)
_cell_measurement_theta_max      22.0890
_cell_measurement_theta_min      3.4440
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    9.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_temperature      280(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                7442
_reflns_number_total             15241
_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, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 
;
 Flack x determined using 2075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         15241
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.046) H2(0.039) H4(0.044) H5(0.051) H7(0.035) H8(0.038)
 H10(0.046) H11(0.049) H13(0.068) H14(0.054) H15(0.051) H16(0.048) H21(0.071)
 H22(0.07) H24(0.069) H25(0.045) H27(0.073) H28(0.066) H30(0.053) H31(0.042)
 H33(0.053) H34(0.05) H35(0.06) H36(0.049) H54(0.108) H41(0.13) H42(0.115)
 H46(0.144) H47(0.152) H48(0.164) H52(0.131) H53(0.17) H55(0.198) H56(0.207)
 H57(0.087) H58(0.121) H62(0.109) H63(0.11) H64(0.1) H68(0.111) H69(0.081)
 H70(0.136) H71(0.139) H72(0.122)
 Fixed X: H1(0.2861) H2(0.3576) H4(0.3702) H5(0.2978) H7(0.4238) H8(0.497)
 H10(0.5097) H11(0.4372) H13(0.5652) H14(0.638) H15(0.6458) H16(0.5735)
 H21(0.1939) H22(0.2659) H24(0.2534) H25(0.1816) H27(0.3186) H28(0.3949)
 H30(0.4021) H31(0.3278) H33(0.4565) H34(0.5304) H35(0.5419) H36(0.4691)
 H54(0.301) H41(0.5528) H42(0.5136) H46(0.5184) H47(0.4423) H48(0.3693)
 H52(0.3772) H53(0.4502) H55(0.2666) H56(0.3059) H57(0.5224) H58(0.4542)
 H62(0.5467) H63(0.3769) H64(0.3289) H68(0.4817) H69(0.5281) H70(0.3085)
 H71(0.3308) H72(0.4031)
 Fixed Y: H1(-0.2936) H2(-0.3171) H4(-0.3589) H5(-0.3198) H7(-0.3197) H8(-
 0.3061) H10(-0.3912) H11(-0.3809) H13(-0.3555) H14(-0.3336) H15(-0.2654) H16(-
 0.2885) H21(-0.127) H22(-0.1425) H24(-0.4405) H25(-0.4235) H27(-0.1764) H28(-
 0.1773) H30(-0.4268) H31(-0.4383) H33(-0.1441) H34(-0.1309) H35(-0.4242) H36(-
 0.4447) H54(-0.4681) H41(-0.3736) H42(-0.5071) H46(-0.2265) H47(-0.5825) H48(-
 0.569) H52(-0.112) H53(-0.1255) H55(-0.3209) H56(-0.1875) H57(-0.0774) H58(-
 0.0625) H62(-0.0825) H63(-0.0617) H64(-0.0459) H68(-0.1009) H69(-0.1136) H70(-
 0.0721) H71(-0.0858) H72(-0.1171)
 Fixed Z: H1(-0.0104) H2(0.0644) H4(-0.1654) H5(-0.2342) H7(0.1323) H8(0.2062)
 H10(-0.0199) H11(-0.0949) H13(0.2679) H14(0.3358) H15(0.1068) H16(0.0351) H21(-
 0.6892) H22(-0.6056) H24(-0.6161) H25(-0.7003) H27(-0.472) H28(-0.3972) H30(-
 0.5207) H31(-0.5951) H33(-0.3974) H34(-0.3312) H35(-0.3406) H36(-0.4034) H54(-
 0.8574) H41(-0.5689) H42(-0.6556) H46(-0.5522) H47(-0.7544) H48(-0.8236) H52(-
 0.6554) H53(-0.586) H55(-0.8408) H56(-0.7541) H57(0.2785) H58(0.2506)
 H62(0.1633) H63(0.15) H64(0.0054) H68(-0.1451) H69(0.0013) H70(-0.1491) H71(-
 0.2733) H72(-0.2464)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.72993(3) -0.48469(11) 0.04937(6) 0.0448(4) Uani 1 1 d . . . . .
Au2 Au 0.70111(3) 0.01477(11) 0.04476(6) 0.0442(4) Uani 1 1 d . . . . .
Au3 Au 0.62709(3) -0.49893(10) -0.00418(7) 0.0474(4) Uani 1 1 d . . . . .
Au4 Au 0.60259(3) 0.00011(10) -0.02470(6) 0.0491(4) Uani 1 1 d . . . . .
Zn1 Zn 0.71729(13) -0.2474(3) 0.2988(3) 0.0256(6) Uani 1 1 d . . . . .
Zn2 Zn 0.61261(12) -0.2519(3) -0.2668(3) 0.0283(6) Uani 1 1 d . . . . .
N1 N 0.2851(7) -0.2986(17) -0.1328(17) 0.028(6) Uani 1 1 d . . . . .
N2 N 0.6506(8) -0.2912(18) 0.2281(19) 0.041(7) Uani 1 1 d . . . . .
N3 N 0.7332(7) -0.3450(16) 0.2067(16) 0.029(6) Uani 1 1 d . U . . .
N4 N 0.7000(9) 0.153(2) -0.116(2) 0.052(9) Uani 1 1 d . . . . .
N5 N 0.7275(8) -0.626(2) -0.1068(19) 0.046(8) Uani 1 1 d . . . . .
N6 N 0.7099(7) -0.1257(18) 0.2063(18) 0.038(7) Uani 1 1 d . . . . .
N7 N 0.1812(6) -0.2695(15) -0.7023(15) 0.022(5) Uani 1 1 d . U . . .
N8 N 0.5445(7) -0.2782(17) -0.3304(17) 0.034(6) Uani 1 1 d . U . . .
N9 N 0.6161(8) -0.369(2) -0.1699(19) 0.065(9) Uani 1 1 d . . . . .
N10 N 0.6026(8) -0.1395(18) -0.1779(18) 0.047(7) Uani 1 1 d . U . . .
N11 N 0.6064(8) 0.1378(16) 0.1348(17) 0.038(7) Uani 1 1 d . . . . .
N12 N 0.6247(8) -0.3644(19) -0.3513(17) 0.045(7) Uani 1 1 d . . . . .
C1 C 0.3036(7) -0.302(2) -0.0427(17) 0.039(7) Uani 1 1 d . . . . .
H1 H 0.2861 -0.2936 -0.0104 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3464(7) -0.3182(18) 0.0025(18) 0.033(6) Uani 1 1 d . U . . .
H2 H 0.3576 -0.3171 0.0644 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3738(9) -0.336(2) -0.0412(19) 0.029(7) Uani 1 1 d . U . . .
C4 C 0.3544(8) -0.341(2) -0.1313(17) 0.037(7) Uani 1 1 d . . . . .
H4 H 0.3702 -0.3589 -0.1654 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3099(8) -0.319(2) -0.1722(18) 0.042(7) Uani 1 1 d . . . . .
H5 H 0.2978 -0.3198 -0.2342 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4218(8) -0.3461(19) 0.008(2) 0.031(7) Uani 1 1 d . U . . .
C7 C 0.4416(8) -0.3281(17) 0.1005(15) 0.029(6) Uani 1 1 d . . . . .
H7 H 0.4238 -0.3197 0.1323 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4851(7) -0.3223(17) 0.1459(16) 0.032(6) Uani 1 1 d . . . . .
H8 H 0.4970 -0.3061 0.2062 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5125(9) -0.343(2) 0.0959(19) 0.034(8) Uani 1 1 d . . . . .
C10 C 0.4927(7) -0.3697(19) 0.0107(18) 0.039(7) Uani 1 1 d . . . . .
H10 H 0.5097 -0.3912 -0.0199 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4488(7) -0.367(2) -0.0340(16) 0.041(7) Uani 1 1 d . . . . .
H11 H 0.4372 -0.3809 -0.0949 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5608(9) -0.331(2) 0.140(2) 0.033(7) Uani 1 1 d . U . . .
C13 C 0.5814(8) -0.339(2) 0.234(2) 0.057(9) Uani 1 1 d . . . . .
H13 H 0.5652 -0.3555 0.2679 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6248(9) -0.323(2) 0.2747(17) 0.045(8) Uani 1 1 d . . . . .
H14 H 0.6380 -0.3336 0.3358 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6299(8) -0.283(2) 0.1405(17) 0.043(8) Uani 1 1 d . . . . .
H15 H 0.6458 -0.2654 0.1068 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5861(8) -0.2995(19) 0.0963(17) 0.040(7) Uani 1 1 d . . . . .
H16 H 0.5735 -0.2885 0.0351 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7306(10) -0.575(2) -0.047(2) 0.038(8) Uani 1 1 d . . . . .
C18 C 0.7331(10) -0.397(3) 0.149(2) 0.049(9) Uani 1 1 d . U . . .
C19 C 0.6999(9) 0.107(2) -0.056(2) 0.045(9) Uani 1 1 d . . . . .
C20 C 0.7063(9) -0.069(3) 0.150(2) 0.045(9) Uani 1 1 d . . . . .
C21 C 0.2058(9) -0.192(2) -0.675(2) 0.059(9) Uani 1 1 d . . . . .
H21 H 0.1939 -0.1270 -0.6892 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2493(8) -0.201(2) -0.6246(19) 0.058(9) Uani 1 1 d . . . . .
H22 H 0.2659 -0.1425 -0.6056 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2694(8) -0.297(2) -0.6010(19) 0.038(7) Uani 1 1 d . . . . .
C24 C 0.2422(7) -0.375(2) -0.631(2) 0.058(9) Uani 1 1 d . . . . .
H24 H 0.2534 -0.4405 -0.6161 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1988(7) -0.3657(19) -0.6809(17) 0.037(6) Uani 1 1 d . U . . .
H25 H 0.1816 -0.4235 -0.7003 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3145(9) -0.306(2) -0.546(2) 0.047(9) Uani 1 1 d . . . . .
C27 C 0.3350(8) -0.227(2) -0.484(2) 0.061(9) Uani 1 1 d . . . . .
H27 H 0.3186 -0.1764 -0.4720 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3812(7) -0.2278(19) -0.4388(19) 0.055(9) Uani 1 1 d . . . . .
H28 H 0.3949 -0.1773 -0.3972 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4053(8) -0.3021(17) -0.4570(16) 0.030(6) Uani 1 1 d . U . . .
C30 C 0.3852(8) -0.375(2) -0.5116(18) 0.045(7) Uani 1 1 d . . . . .
H30 H 0.4021 -0.4268 -0.5207 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3400(8) -0.3831(18) -0.5580(18) 0.035(7) Uani 1 1 d . . . . .
H31 H 0.3278 -0.4383 -0.5951 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4546(8) -0.296(2) -0.4103(18) 0.040(7) Uani 1 1 d . . . . .
C33 C 0.4735(7) -0.2026(19) -0.3868(18) 0.045(8) Uani 1 1 d . . . . .
H33 H 0.4565 -0.1441 -0.3974 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5180(7) -0.1951(18) -0.3471(18) 0.042(7) Uani 1 1 d . . . . .
H34 H 0.5304 -0.1309 -0.3312 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5247(8) -0.3660(19) -0.3522(19) 0.050(9) Uani 1 1 d . . . . .
H35 H 0.5419 -0.4242 -0.3406 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4809(8) -0.379(2) -0.3907(18) 0.041(7) Uani 1 1 d . . . . .
H36 H 0.4691 -0.4447 -0.4034 0.049 Uiso 1 1 calc R U . . .
C37 C 0.6222(9) -0.408(2) -0.109(2) 0.037(7) Uani 1 1 d . U . . .
C38 C 0.6009(9) -0.089(2) -0.124(2) 0.040(8) Uani 1 1 d . U . . .
C39 C 0.6275(9) -0.419(2) -0.403(2) 0.039(8) Uani 1 1 d . U . . .
C40 C 0.6052(9) 0.084(3) 0.077(2) 0.061(11) Uani 1 1 d . . . . .
C54 C 0.3173(4) -0.4150(15) -0.8224(11) 0.090(10) Uani 1 1 d G U . A -1
H54 H 0.3010 -0.4681 -0.8574 0.108 Uiso 1 1 calc R U . A -1
C41 C 0.5229(4) -0.3681(16) -0.5973(11) 0.109(10) Uani 1 1 d G U . A -1
H41 H 0.5528 -0.3736 -0.5689 0.130 Uiso 1 1 calc R U . A -1
C42 C 0.4993(4) -0.4485(13) -0.6495(12) 0.096(10) Uani 1 1 d G U . A -1
H42 H 0.5136 -0.5071 -0.6556 0.115 Uiso 1 1 calc R U . A -1
C43 C 0.4542(4) -0.4420(10) -0.6930(10) 0.152(13) Uani 1 1 d G U . A -1
C44 C 0.4327(4) -0.3515(9) -0.6831(7) 0.062(8) Uani 1 1 d G U . A -1
C45 C 0.4571(4) -0.2695(10) -0.6295(8) 0.102(10) Uani 1 1 d G U . A -1
C46 C 0.5022(4) -0.2796(14) -0.5873(10) 0.120(11) Uani 1 1 d G U . A -1
H46 H 0.5184 -0.2265 -0.5522 0.144 Uiso 1 1 calc R U . A -1
C47 C 0.4286(6) -0.5232(10) -0.7474(13) 0.127(15) Uiso 1 1 d G U . A -1
H47 H 0.4423 -0.5825 -0.7544 0.152 Uiso 1 1 calc R U . A -1
C48 C 0.3849(6) -0.5151(10) -0.7889(12) 0.136(15) Uiso 1 1 d G U . A -1
H48 H 0.3693 -0.5690 -0.8236 0.164 Uiso 1 1 calc R U . A -1
C49 C 0.3623(4) -0.4250(11) -0.7802(9) 0.153(13) Uani 1 1 d G U . A -1
C50 C 0.3868(4) -0.3430(9) -0.7266(8) 0.107(10) Uani 1 1 d G U . A -1
C51 C 0.3653(5) -0.2526(10) -0.7167(10) 0.073(8) Uani 1 1 d G U . A -1
C52 C 0.3909(6) -0.1714(10) -0.6623(11) 0.109(11) Uani 1 1 d G U . A -1
H52 H 0.3772 -0.1120 -0.6554 0.131 Uiso 1 1 calc R U . A -1
C53 C 0.4346(6) -0.1794(10) -0.6208(10) 0.141(12) Uani 1 1 d G U . A -1
H53 H 0.4502 -0.1255 -0.5860 0.170 Uiso 1 1 calc R U . A -1
C55 C 0.2965(4) -0.3265(17) -0.8124(12) 0.165(13) Uani 1 1 d G U . A -1
H55 H 0.2666 -0.3209 -0.8408 0.198 Uiso 1 1 calc R U . A -1
C56 C 0.3202(5) -0.2461(14) -0.7602(12) 0.172(13) Uani 1 1 d G U . A -1
H56 H 0.3059 -0.1875 -0.7541 0.207 Uiso 1 1 calc R U . A -1
C57 C 0.5027(12) -0.075(2) 0.220(2) 0.072(12) Uani 1 1 d . . . . .
H57 H 0.5224 -0.0774 0.2785 0.087 Uiso 1 1 calc R U . . .
C58 C 0.4624(14) -0.066(3) 0.202(3) 0.101(15) Uani 1 1 d . U . . .
H58 H 0.4542 -0.0625 0.2506 0.121 Uiso 1 1 calc R U . . .
C59 C 0.4297(14) -0.063(2) 0.119(3) 0.075(11) Uani 1 1 d . . . . .
C60 C 0.4446(13) -0.076(3) 0.047(3) 0.069(11) Uani 1 1 d . . . . .
C61 C 0.4890(12) -0.079(2) 0.061(3) 0.064(10) Uani 1 1 d . . . . .
C62 C 0.5171(13) -0.079(2) 0.150(3) 0.091(14) Uani 1 1 d . . . . .
H62 H 0.5467 -0.0825 0.1633 0.109 Uiso 1 1 calc R U . . .
C63 C 0.3866(15) -0.061(2) 0.103(3) 0.092(13) Uani 1 1 d . . . . .
H63 H 0.3769 -0.0617 0.1500 0.110 Uiso 1 1 calc R U . . .
C64 C 0.3579(12) -0.057(2) 0.016(4) 0.083(13) Uani 1 1 d . . . . .
H64 H 0.3289 -0.0459 0.0054 0.100 Uiso 1 1 calc R U . . .
C65 C 0.3692(13) -0.070(2) -0.056(3) 0.065(10) Uani 1 1 d . . . . .
C66 C 0.4129(11) -0.0798(19) -0.042(3) 0.058(10) Uani 1 1 d . . . . .
C67 C 0.4245(12) -0.096(2) -0.114(3) 0.075(11) Uani 1 1 d . . . . .
C68 C 0.4719(15) -0.099(2) -0.099(3) 0.092(13) Uani 1 1 d . . . . .
H68 H 0.4817 -0.1009 -0.1451 0.111 Uiso 1 1 calc R U . . .
C69 C 0.4992(11) -0.099(2) -0.011(3) 0.067(10) Uani 1 1 d . . . . .
H69 H 0.5281 -0.1136 0.0013 0.081 Uiso 1 1 calc R U . . .
C70 C 0.3376(13) -0.076(3) -0.140(4) 0.113(17) Uani 1 1 d . . . . .
H70 H 0.3085 -0.0721 -0.1491 0.136 Uiso 1 1 calc R U . . .
C71 C 0.3512(17) -0.088(3) -0.215(3) 0.116(17) Uani 1 1 d . . . . .
H71 H 0.3308 -0.0858 -0.2733 0.139 Uiso 1 1 calc R U . . .
C72 C 0.3945(14) -0.103(3) -0.200(3) 0.102(14) Uani 1 1 d . . . . .
H72 H 0.4031 -0.1171 -0.2464 0.122 Uiso 1 1 calc R U . . .


_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 Au3 3.2142(15) . ?
Au1 C17 1.97(3) . ?
Au1 C18 1.96(3) . ?
Au2 Au4 3.0529(14) . ?
Au2 C19 2.03(3) . ?
Au2 C20 1.98(3) . ?
Au3 C37 2.03(3) . ?
Au3 C39 1.96(3) 2_545 ?
Au4 C38 1.97(3) . ?
Au4 C40 1.96(4) . ?
Zn1 N1 2.19(2) 4_545 ?
Zn1 N2 2.16(2) . ?
Zn1 N3 2.18(2) . ?
Zn1 N4 2.10(3) 2 ?
Zn1 N5 2.20(3) 2_545 ?
Zn1 N6 2.14(2) . ?
Zn2 N7 2.143(19) 4_545 ?
Zn2 N8 2.14(2) . ?
Zn2 N9 2.17(3) . ?
Zn2 N10 2.18(2) . ?
Zn2 N11 2.14(2) 2_554 ?
Zn2 N12 2.16(3) . ?
N1 Zn1 2.19(2) 4_444 ?
N1 C1 1.35(3) . ?
N1 C5 1.26(3) . ?
N2 C14 1.41(3) . ?
N2 C15 1.33(3) . ?
N3 C18 1.15(4) . ?
N4 Zn1 2.10(3) 2_554 ?
N4 C19 1.14(4) . ?
N5 Zn1 2.20(3) 2_544 ?
N5 C17 1.15(4) . ?
N6 C20 1.15(3) . ?
N7 Zn2 2.143(19) 4_444 ?
N7 C21 1.28(3) . ?
N7 C25 1.38(3) . ?
N8 C34 1.36(3) . ?
N8 C35 1.31(3) . ?
N9 C37 1.07(4) . ?
N10 C38 1.12(3) . ?
N11 Zn2 2.14(2) 2 ?
N11 C40 1.16(4) . ?
N12 C39 1.13(4) . ?
C1 C2 1.35(3) . ?
C2 C3 1.38(3) . ?
C3 C4 1.36(4) . ?
C3 C6 1.50(4) . ?
C4 C5 1.41(3) . ?
C6 C7 1.41(4) . ?
C6 C11 1.36(3) . ?
C7 C8 1.36(3) . ?
C8 C9 1.46(3) . ?
C9 C10 1.33(4) . ?
C9 C12 1.50(4) . ?
C10 C11 1.37(3) . ?
C12 C13 1.42(4) . ?
C12 C16 1.36(3) . ?
C13 C14 1.36(3) . ?
C15 C16 1.38(3) . ?
C21 C22 1.38(3) . ?
C22 C23 1.41(3) . ?
C23 C24 1.33(3) . ?
C23 C26 1.43(3) . ?
C24 C25 1.37(3) . ?
C26 C27 1.42(4) . ?
C26 C31 1.38(3) . ?
C27 C28 1.43(3) . ?
C28 C29 1.37(3) . ?
C29 C30 1.30(3) . ?
C29 C32 1.53(3) . ?
C30 C31 1.41(3) . ?
C32 C33 1.36(3) . ?
C32 C36 1.37(3) . ?
C33 C34 1.38(3) . ?
C35 C36 1.37(3) . ?
C39 Au3 1.96(3) 2_544 ?
C54 C49 1.4030 . ?
C54 C55 1.3920 . ?
C41 C42 1.3921 . ?
C41 C46 1.3927 . ?
C42 C43 1.4027 . ?
C43 C44 1.4272 . ?
C43 C47 1.4361 . ?
C44 C45 1.4263 . ?
C44 C50 1.4253 . ?
C45 C46 1.4022 . ?
C45 C53 1.4370 . ?
C47 C48 1.3596 . ?
C48 C49 1.4366 . ?
C49 C50 1.4269 . ?
C50 C51 1.4274 . ?
C51 C52 1.4371 . ?
C51 C56 1.4021 . ?
C52 C53 1.3590 . ?
C55 C56 1.3917 . ?
C57 C58 1.27(4) . ?
C57 C62 1.39(4) . ?
C58 C59 1.37(5) . ?
C59 C60 1.45(5) . ?
C59 C63 1.37(4) . ?
C60 C61 1.41(4) . ?
C60 C66 1.42(4) . ?
C61 C62 1.39(4) . ?
C61 C69 1.36(4) . ?
C63 C64 1.37(5) . ?
C64 C65 1.38(4) . ?
C65 C66 1.40(4) . ?
C65 C70 1.37(5) . ?
C66 C67 1.39(5) . ?
C67 C68 1.51(4) . ?
C67 C72 1.37(5) . ?
C68 C69 1.37(4) . ?
C70 C71 1.47(6) . ?
C71 C72 1.38(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Au1 Au3 95.0(9) . . ?
C18 Au1 Au3 88.3(9) . . ?
C18 Au1 C17 176.5(13) . . ?
C19 Au2 Au4 93.1(8) . . ?
C20 Au2 Au4 90.5(8) . . ?
C20 Au2 C19 175.3(13) . . ?
C37 Au3 Au1 85.8(8) . . ?
C39 Au3 Au1 98.2(8) 2_545 . ?
C39 Au3 C37 175.2(12) 2_545 . ?
C38 Au4 Au2 91.6(8) . . ?
C40 Au4 Au2 87.7(8) . . ?
C40 Au4 C38 177.8(15) . . ?
N1 Zn1 N5 90.0(9) 4_545 2_545 ?
N2 Zn1 N1 178.5(12) . 4_545 ?
N2 Zn1 N3 87.3(9) . . ?
N2 Zn1 N5 91.3(10) . 2_545 ?
N3 Zn1 N1 91.9(9) . 4_545 ?
N3 Zn1 N5 91.3(9) . 2_545 ?
N4 Zn1 N1 89.8(10) 2 4_545 ?
N4 Zn1 N2 91.0(10) 2 . ?
N4 Zn1 N3 178.2(12) 2 . ?
N4 Zn1 N5 89.4(12) 2 2_545 ?
N4 Zn1 N6 92.3(11) 2 . ?
N6 Zn1 N1 88.3(9) . 4_545 ?
N6 Zn1 N2 90.3(10) . . ?
N6 Zn1 N3 87.1(10) . . ?
N6 Zn1 N5 177.6(11) . 2_545 ?
N7 Zn2 N9 89.3(9) 4_545 . ?
N7 Zn2 N10 89.7(9) 4_545 . ?
N7 Zn2 N12 88.5(9) 4_545 . ?
N8 Zn2 N7 178.3(10) . 4_545 ?
N8 Zn2 N9 89.3(9) . . ?
N8 Zn2 N10 91.3(9) . . ?
N8 Zn2 N11 88.3(9) . 2_554 ?
N8 Zn2 N12 90.4(9) . . ?
N9 Zn2 N10 88.6(11) . . ?
N11 Zn2 N7 93.1(9) 2_554 4_545 ?
N11 Zn2 N9 177.6(11) 2_554 . ?
N11 Zn2 N10 91.6(8) 2_554 . ?
N11 Zn2 N12 89.4(10) 2_554 . ?
N12 Zn2 N9 90.5(10) . . ?
N12 Zn2 N10 178.0(12) . . ?
C1 N1 Zn1 121.0(18) . 4_444 ?
C5 N1 Zn1 124(2) . 4_444 ?
C5 N1 C1 115(2) . . ?
C14 N2 Zn1 121(2) . . ?
C15 N2 Zn1 124(2) . . ?
C15 N2 C14 115(2) . . ?
C18 N3 Zn1 167(2) . . ?
C19 N4 Zn1 164(3) . 2_554 ?
C17 N5 Zn1 166(3) . 2_544 ?
C20 N6 Zn1 172(3) . . ?
C21 N7 Zn2 119.5(18) . 4_444 ?
C21 N7 C25 119(2) . . ?
C25 N7 Zn2 121.2(16) . 4_444 ?
C34 N8 Zn2 117.3(17) . . ?
C35 N8 Zn2 127.4(19) . . ?
C35 N8 C34 115(2) . . ?
C37 N9 Zn2 162(3) . . ?
C38 N10 Zn2 171(3) . . ?
C40 N11 Zn2 172(3) . 2 ?
C39 N12 Zn2 173(3) . . ?
C2 C1 N1 123(2) . . ?
C1 C2 C3 121(2) . . ?
C2 C3 C6 122(2) . . ?
C4 C3 C2 115(2) . . ?
C4 C3 C6 123(2) . . ?
C3 C4 C5 119(2) . . ?
N1 C5 C4 126(3) . . ?
C7 C6 C3 122(2) . . ?
C11 C6 C3 122(3) . . ?
C11 C6 C7 116(2) . . ?
C8 C7 C6 124(2) . . ?
C7 C8 C9 117(2) . . ?
C8 C9 C12 121(2) . . ?
C10 C9 C8 117(2) . . ?
C10 C9 C12 122(3) . . ?
C9 C10 C11 123(3) . . ?
C6 C11 C10 121(2) . . ?
C13 C12 C9 119(3) . . ?
C16 C12 C9 124(3) . . ?
C16 C12 C13 116(3) . . ?
C14 C13 C12 120(3) . . ?
C13 C14 N2 123(3) . . ?
N2 C15 C16 124(3) . . ?
C12 C16 C15 122(3) . . ?
N5 C17 Au1 175(3) . . ?
N3 C18 Au1 177(3) . . ?
N4 C19 Au2 176(3) . . ?
N6 C20 Au2 173(3) . . ?
N7 C21 C22 122(3) . . ?
C21 C22 C23 122(3) . . ?
C22 C23 C26 121(3) . . ?
C24 C23 C22 113(2) . . ?
C24 C23 C26 125(3) . . ?
C23 C24 C25 125(2) . . ?
C24 C25 N7 119(2) . . ?
C27 C26 C23 119(3) . . ?
C31 C26 C23 122(3) . . ?
C31 C26 C27 118(3) . . ?
C26 C27 C28 120(2) . . ?
C29 C28 C27 120(2) . . ?
C28 C29 C32 118(2) . . ?
C30 C29 C28 119(2) . . ?
C30 C29 C32 124(2) . . ?
C29 C30 C31 126(3) . . ?
C26 C31 C30 118(3) . . ?
C33 C32 C29 119(2) . . ?
C33 C32 C36 118(2) . . ?
C36 C32 C29 123(2) . . ?
C32 C33 C34 120(2) . . ?
N8 C34 C33 123(2) . . ?
N8 C35 C36 126(3) . . ?
C32 C36 C35 119(2) . . ?
N9 C37 Au3 171(3) . . ?
N10 C38 Au4 176(3) . . ?
N12 C39 Au3 172(3) . 2_544 ?
N11 C40 Au4 177(3) . . ?
C55 C54 C49 120.7 . . ?
C42 C41 C46 120.6 . . ?
C41 C42 C43 120.8 . . ?
C42 C43 C44 119.0 . . ?
C42 C43 C47 122.4 . . ?
C44 C43 C47 118.6 . . ?
C45 C44 C43 119.9 . . ?
C50 C44 C43 120.0 . . ?
C50 C44 C45 120.1 . . ?
C44 C45 C53 118.5 . . ?
C46 C45 C44 119.1 . . ?
C46 C45 C53 122.4 . . ?
C41 C46 C45 120.8 . . ?
C48 C47 C43 121.4 . . ?
C47 C48 C49 121.4 . . ?
C54 C49 C48 122.4 . . ?
C54 C49 C50 119.1 . . ?
C50 C49 C48 118.5 . . ?
C44 C50 C49 120.1 . . ?
C44 C50 C51 120.1 . . ?
C49 C50 C51 119.8 . . ?
C50 C51 C52 118.5 . . ?
C56 C51 C50 119.1 . . ?
C56 C51 C52 122.5 . . ?
C53 C52 C51 121.4 . . ?
C52 C53 C45 121.4 . . ?
C56 C55 C54 120.6 . . ?
C55 C56 C51 120.8 . . ?
C58 C57 C62 119(4) . . ?
C57 C58 C59 127(5) . . ?
C58 C59 C60 113(4) . . ?
C63 C59 C58 125(5) . . ?
C63 C59 C60 121(4) . . ?
C61 C60 C59 123(3) . . ?
C61 C60 C66 119(3) . . ?
C66 C60 C59 118(4) . . ?
C62 C61 C60 115(4) . . ?
C69 C61 C60 117(3) . . ?
C69 C61 C62 127(4) . . ?
C61 C62 C57 123(4) . . ?
C59 C63 C64 118(4) . . ?
C63 C64 C65 125(4) . . ?
C64 C65 C66 119(4) . . ?
C70 C65 C64 120(5) . . ?
C70 C65 C66 121(4) . . ?
C65 C66 C60 120(4) . . ?
C67 C66 C60 121(4) . . ?
C67 C66 C65 119(4) . . ?
C66 C67 C68 119(4) . . ?
C72 C67 C66 122(4) . . ?
C72 C67 C68 119(4) . . ?
C69 C68 C67 114(3) . . ?
C61 C69 C68 127(4) . . ?
C65 C70 C71 118(4) . . ?
C72 C71 C70 120(4) . . ?
C67 C72 C71 119(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



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

data_mo_lp1350_0m
_database_code_depnum_ccdc_archive 'CCDC 1847352'

# end Validation Reply Form
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_mo_lp1350_0m        
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C66 Check 
RESPONSE: ISOR restraints were applied on the C atoms of the disordered pyrene
 molecules.  
;
_vrf_PLAT342_mo_lp1350_0m        
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02039 Ang. 
RESPONSE: The diffracted intensity at high resolutions of the crystal at this
 temperature was weak.
 Moreover, the structure present a strong disorder on the pyrene molecules
 and therefore ISOR restraints were applied on the most part of the pyrene C
 atoms.  
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Au4 Fe2 N12, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 Fe2 N12'
_chemical_formula_weight         1976.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   33.557(6)
_cell_length_b                   13.117(2)
_cell_length_c                   16.174(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.407(5)
_cell_angle_gamma                90
_cell_volume                     6581.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    9.364
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1142 before and 0.0727 after correction. The Ratio of minimum to maximum transmission is 0.7674. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            179773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      280.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10829
_reflns_number_total             17915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Flack x determined using 4089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         17915
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.970(11)
 0.030(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.2
4.a Free rotating group:
 C42(C41,C43,C44,C45,C46,C47,C48,C49,C50,C51,C52,C53,C54,C55,C56)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C42(H42), C41(H41), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27331(2) 0.51617(5) 0.50897(3) 0.04562(18) Uani 1 1 d . . . . .
Au2 Au 0.30278(2) 1.01673(5) 0.51198(2) 0.04384(17) Uani 1 1 d . . . . .
Au3 Au 0.37657(2) 0.50029(4) 0.56188(3) 0.04606(17) Uani 1 1 d . . . . .
Au4 Au 0.40068(2) -0.00015(4) 0.58136(3) 0.04675(19) Uani 1 1 d . . . . .
Fe1 Fe 0.28601(7) 0.75183(18) 0.25915(14) 0.0236(3) Uani 1 1 d . . . . .
Fe2 Fe 0.39098(6) 0.25193(15) 0.32395(14) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.7182(3) 0.6982(8) 0.6886(6) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.3540(3) 0.7061(9) 0.3288(7) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.2707(4) 0.6536(10) 0.3504(7) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.3041(4) 1.1545(10) 0.6711(7) 0.041(3) Uani 1 1 d . . . . .
N5 N 0.2755(4) 0.3720(9) 0.6634(7) 0.038(3) Uani 1 1 d . . . . .
N6 N 0.2946(4) 0.8748(9) 0.3512(7) 0.044(3) Uani 1 1 d . . . . .
N7 N 0.8219(3) 0.2712(8) 0.7597(7) 0.036(3) Uani 1 1 d . . . . .
N8 N 0.4589(3) 0.2758(8) 0.3860(6) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.3872(4) 0.6365(9) 0.7274(7) 0.043(3) Uani 1 1 d . . . . .
N10 N 0.4010(4) -0.1439(9) 0.7359(7) 0.047(3) Uani 1 1 d . . . . .
N11 N 0.3971(4) 0.1377(9) 0.4232(7) 0.045(3) Uani 1 1 d . . . . .
N12 N 0.3809(4) 0.3623(10) 0.4083(7) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.6994(4) 0.6981(10) 0.5987(7) 0.037(3) Uani 1 1 d . . . . .
H1 H 0.716539 0.711382 0.566421 0.045 Uiso 1 1 calc R . . . .
C2 C 0.6555(4) 0.6791(10) 0.5510(8) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.644761 0.677090 0.488872 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6284(4) 0.6636(10) 0.5946(7) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.6487(4) 0.6581(10) 0.6886(7) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.632507 0.642448 0.722424 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6924(4) 0.6759(11) 0.7308(7) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.704442 0.671859 0.792833 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5810(4) 0.6543(9) 0.5484(8) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.5612(4) 0.6716(9) 0.4560(7) 0.032(3) Uani 1 1 d . . . . .
H7 H 0.578383 0.680790 0.423104 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5176(4) 0.6754(9) 0.4132(7) 0.035(3) Uani 1 1 d . . . . .
H8 H 0.505508 0.691170 0.352601 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4906(4) 0.6555(10) 0.4602(8) 0.033(3) Uani 1 1 d . . . . .
C10 C 0.5104(4) 0.6316(10) 0.5502(8) 0.042(3) Uani 1 1 d . . . . .
H10 H 0.493300 0.614767 0.581926 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5551(4) 0.6321(10) 0.5948(8) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.567361 0.617554 0.655577 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4431(4) 0.6679(10) 0.4143(8) 0.031(3) Uani 1 1 d . . . . .
C13 C 0.4214(4) 0.6555(11) 0.3227(8) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.436314 0.634598 0.287498 0.056 Uiso 1 1 calc R . . . .
C14 C 0.3786(4) 0.6742(11) 0.2848(8) 0.048(4) Uani 1 1 d . . . . .
H14 H 0.365012 0.664039 0.223500 0.058 Uiso 1 1 calc R . . . .
C15 C 0.3741(4) 0.7192(10) 0.4169(8) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.358136 0.741194 0.449486 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4177(4) 0.7015(10) 0.4619(7) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.430416 0.711713 0.523377 0.050 Uiso 1 1 calc R . . . .
C17 C 0.2739(4) 0.4255(11) 0.6094(9) 0.039(4) Uani 1 1 d . . . . .
C18 C 0.2705(5) 0.6062(11) 0.4070(9) 0.046(4) Uani 1 1 d . . . . .
C19 C 0.3047(5) 1.1027(12) 0.6138(10) 0.046(4) Uani 1 1 d . . . . .
C20 C 0.2973(4) 0.9278(12) 0.4091(8) 0.041(4) Uani 1 1 d . . . . .
C21 C 0.7965(4) 0.1914(11) 0.7351(9) 0.054(4) Uani 1 1 d . . . . .
H21 H 0.808161 0.126805 0.752379 0.064 Uiso 1 1 calc R . . . .
C22 C 0.7530(4) 0.2003(11) 0.6845(9) 0.054(4) Uani 1 1 d . . . . .
H22 H 0.735834 0.142245 0.668483 0.065 Uiso 1 1 calc R . . . .
C23 C 0.7349(4) 0.2947(11) 0.6576(8) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.7603(4) 0.3774(10) 0.6862(8) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.748648 0.442382 0.672077 0.057 Uiso 1 1 calc R . . . .
C25 C 0.8046(4) 0.3653(10) 0.7374(9) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.822151 0.422467 0.756001 0.058 Uiso 1 1 calc R . . . .
C26 C 0.6877(4) 0.3006(11) 0.6043(8) 0.041(3) Uani 1 1 d . . . . .
C27 C 0.6677(4) 0.2262(11) 0.5425(9) 0.060(4) Uani 1 1 d . . . . .
H27 H 0.684021 0.175125 0.530667 0.072 Uiso 1 1 calc R . . . .
C28 C 0.6231(4) 0.2270(10) 0.4976(9) 0.056(4) Uani 1 1 d . . . . .
H28 H 0.610178 0.175020 0.457163 0.067 Uiso 1 1 calc R . . . .
C29 C 0.5974(4) 0.3013(9) 0.5107(7) 0.033(3) Uani 1 1 d . . . . .
C30 C 0.6181(4) 0.3784(10) 0.5677(8) 0.042(3) Uani 1 1 d . . . . .
H30 H 0.601848 0.432019 0.575898 0.050 Uiso 1 1 calc R . . . .
C31 C 0.6626(4) 0.3798(10) 0.6140(8) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.675508 0.434187 0.651543 0.054 Uiso 1 1 calc R . . . .
C32 C 0.5491(4) 0.2960(10) 0.4668(7) 0.036(3) Uani 1 1 d . . . . .
C33 C 0.5294(4) 0.2022(10) 0.4409(8) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.545997 0.143338 0.449752 0.062 Uiso 1 1 calc R . . . .
C34 C 0.4852(4) 0.1965(11) 0.4021(8) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.472922 0.132381 0.385903 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4789(4) 0.3656(10) 0.4099(7) 0.039(3) Uani 1 1 d . . . . .
H35 H 0.461825 0.423848 0.398513 0.046 Uiso 1 1 calc R . . . .
C36 C 0.5231(4) 0.3782(10) 0.4503(8) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.534783 0.443008 0.465907 0.052 Uiso 1 1 calc R . . . .
C37 C 0.3821(4) 0.5871(12) 0.6656(9) 0.046(4) Uani 1 1 d . . . . .
C38 C 0.4020(4) -0.0871(11) 0.6810(9) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.3774(4) 0.4130(11) 0.4619(9) 0.046(4) Uani 1 1 d . . . . .
C40 C 0.3992(4) 0.0872(11) 0.4804(9) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.5018(3) 0.2727(9) 0.6438(4) 0.117(7) Uani 1 1 d . U . A -1
H42 H 0.486417 0.218574 0.609070 0.140 Uiso 1 1 calc R . . A -1
C41 C 0.4800(2) 0.3595(10) 0.6528(5) 0.111(7) Uani 1 1 d G U . A -1
H41 H 0.450138 0.362867 0.624009 0.133 Uiso 1 1 calc R . . A -1
C43 C 0.5468(3) 0.2658(6) 0.6865(4) 0.103(6) Uani 1 1 d G U . A -1
C44 C 0.5700(2) 0.3494(5) 0.7395(3) 0.052(3) Uani 1 1 d G U . A -1
C45 C 0.5473(3) 0.4382(6) 0.7484(5) 0.134(8) Uani 1 1 d G U . A -1
C46 C 0.5024(3) 0.4415(8) 0.7044(6) 0.158(10) Uani 1 1 d G U . A -1
H46 H 0.487336 0.498979 0.709804 0.190 Uiso 1 1 calc R . . A -1
C47 C 0.5705(3) 0.1776(6) 0.6789(5) 0.146(8) Uani 1 1 d G U . A -1
H47 H 0.555686 0.122619 0.644472 0.175 Uiso 1 1 calc R . . A -1
C48 C 0.6141(3) 0.1727(6) 0.7209(6) 0.097(6) Uani 1 1 d G U . A -1
H48 H 0.628474 0.114472 0.714615 0.117 Uiso 1 1 calc R . . A -1
C49 C 0.6383(3) 0.2556(6) 0.7747(5) 0.092(5) Uani 1 1 d G U . A -1
C50 C 0.6157(2) 0.3443(5) 0.7836(4) 0.092(5) Uani 1 1 d G U . A -1
C51 C 0.6389(3) 0.4279(6) 0.8366(4) 0.153(9) Uani 1 1 d G U . A -1
C52 C 0.6152(4) 0.5162(6) 0.8442(5) 0.111(7) Uani 1 1 d G U . A -1
H52 H 0.629983 0.571125 0.878635 0.133 Uiso 1 1 calc R . . A -1
C53 C 0.5716(4) 0.5211(5) 0.8022(6) 0.101(6) Uani 1 1 d G U . A -1
H53 H 0.557173 0.579283 0.808511 0.122 Uiso 1 1 calc R . . A -1
C54 C 0.6833(3) 0.2523(9) 0.8187(6) 0.168(10) Uani 1 1 d G U . A -1
H54 H 0.698337 0.194782 0.813310 0.201 Uiso 1 1 calc R . . A -1
C55 C 0.7057(2) 0.3342(10) 0.8704(6) 0.160(10) Uani 1 1 d G U . A -1
H55 H 0.735523 0.330865 0.899110 0.191 Uiso 1 1 calc R . . A -1
C56 C 0.6839(3) 0.4211(9) 0.8793(5) 0.108(7) Uani 1 1 d G U . A -1
H56 H 0.699244 0.475193 0.914066 0.130 Uiso 1 1 calc R . . A -1
C57 C 0.4992(6) 0.9252(14) 0.3407(13) 0.090(6) Uani 1 1 d . U . . .
H57 H 0.479802 0.921155 0.281713 0.108 Uiso 1 1 calc R . . . .
C58 C 0.5403(7) 0.9337(14) 0.3542(13) 0.094(6) Uani 1 1 d . U . . .
H58 H 0.547770 0.940245 0.304756 0.113 Uiso 1 1 calc R . . . .
C59 C 0.5726(7) 0.9332(11) 0.4377(12) 0.077(5) Uani 1 1 d . . . . .
C60 C 0.5577(6) 0.9242(11) 0.5112(9) 0.063(5) Uani 1 1 d . . . . .
C61 C 0.5135(6) 0.9188(12) 0.4952(12) 0.064(4) Uani 1 1 d . . . . .
C62 C 0.4826(7) 0.9219(12) 0.4057(15) 0.096(6) Uani 1 1 d . . . . .
H62 H 0.453047 0.921591 0.392446 0.115 Uiso 1 1 calc R . . . .
C63 C 0.6178(7) 0.9406(13) 0.4587(13) 0.081(5) Uani 1 1 d . . . . .
H63 H 0.626900 0.946705 0.411370 0.097 Uiso 1 1 calc R . . . .
C64 C 0.6471(7) 0.9394(12) 0.5394(15) 0.092(6) Uani 1 1 d . . . . .
H64 H 0.676056 0.944309 0.547626 0.110 Uiso 1 1 calc R . . . .
C65 C 0.6356(6) 0.9306(11) 0.6150(12) 0.070(5) Uani 1 1 d . . . . .
C66 C 0.5900(5) 0.9200(10) 0.5983(10) 0.053(4) Uani 1 1 d . . . . .
C67 C 0.5786(6) 0.9057(12) 0.6724(11) 0.074(5) Uani 1 1 d . . . . .
C68 C 0.5324(8) 0.8983(12) 0.6552(14) 0.091(6) Uani 1 1 d . . . . .
H68 H 0.523488 0.889252 0.702583 0.109 Uiso 1 1 calc R . . . .
C69 C 0.5033(6) 0.9047(12) 0.5719(14) 0.075(5) Uani 1 1 d . . . . .
H69 H 0.474326 0.899483 0.563350 0.090 Uiso 1 1 calc R . . . .
C70 C 0.6659(7) 0.9263(14) 0.7005(14) 0.102(7) Uani 1 1 d . . . . .
H70 H 0.695020 0.931760 0.710378 0.122 Uiso 1 1 calc R . . . .
C71 C 0.6536(8) 0.9138(17) 0.7716(15) 0.122(9) Uani 1 1 d . . . . .
H71 H 0.674294 0.914811 0.829540 0.147 Uiso 1 1 calc R . . . .
C72 C 0.6109(7) 0.8998(14) 0.7583(12) 0.102(7) Uani 1 1 d . . . . .
H72 H 0.603486 0.886331 0.807019 0.123 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au3 3.2439(9) . ?
Au1 C17 2.008(13) . ?
Au1 C18 2.001(13) . ?
Au2 Au4 3.0479(8) 1_565 ?
Au2 C19 1.977(14) . ?
Au2 C20 1.983(14) . ?
Au3 C37 1.977(15) . ?
Au3 C39 1.990(13) . ?
Au4 C38 1.961(14) . ?
Au4 C40 1.980(13) . ?
Fe1 N1 2.220(10) 4_464 ?
Fe1 N2 2.208(11) . ?
Fe1 N3 2.163(11) . ?
Fe1 N4 2.137(11) 2_574 ?
Fe1 N5 2.179(11) 2_564 ?
Fe1 N6 2.140(11) . ?
Fe2 N7 2.169(10) 4_454 ?
Fe2 N8 2.136(10) . ?
Fe2 N9 2.109(12) 2_564 ?
Fe2 N10 2.125(11) 2_554 ?
Fe2 N11 2.147(11) . ?
Fe2 N12 2.104(12) . ?
N1 C1 1.346(13) . ?
N1 C5 1.324(14) . ?
N2 C14 1.345(15) . ?
N2 C15 1.335(15) . ?
N3 C18 1.110(15) . ?
N4 C19 1.155(15) . ?
N5 C17 1.105(14) . ?
N6 C20 1.140(14) . ?
N7 C21 1.313(15) . ?
N7 C25 1.353(15) . ?
N8 C34 1.324(15) . ?
N8 C35 1.337(14) . ?
N9 C37 1.147(15) . ?
N10 C38 1.169(15) . ?
N11 C40 1.118(14) . ?
N12 C39 1.132(15) . ?
C1 C2 1.399(16) . ?
C2 C3 1.362(14) . ?
C3 C4 1.410(14) . ?
C3 C6 1.482(17) . ?
C4 C5 1.380(15) . ?
C6 C7 1.403(15) . ?
C6 C11 1.379(15) . ?
C7 C8 1.360(15) . ?
C8 C9 1.412(15) . ?
C9 C10 1.386(16) . ?
C9 C12 1.490(18) . ?
C10 C11 1.395(15) . ?
C12 C13 1.388(16) . ?
C12 C16 1.418(15) . ?
C13 C14 1.354(16) . ?
C15 C16 1.382(16) . ?
C21 C22 1.380(16) . ?
C22 C23 1.375(18) . ?
C23 C24 1.348(17) . ?
C23 C26 1.487(17) . ?
C24 C25 1.407(15) . ?
C26 C27 1.375(18) . ?
C26 C31 1.384(17) . ?
C27 C28 1.394(17) . ?
C28 C29 1.368(15) . ?
C29 C30 1.366(16) . ?
C29 C32 1.505(16) . ?
C30 C31 1.392(15) . ?
C32 C33 1.384(17) . ?
C32 C36 1.348(17) . ?
C33 C34 1.374(16) . ?
C35 C36 1.384(16) . ?
C42 C41 1.3919 . ?
C42 C43 1.4022 . ?
C41 C46 1.3924 . ?
C43 C44 1.4269 . ?
C43 C47 1.4365 . ?
C44 C45 1.4262 . ?
C44 C50 1.4254 . ?
C45 C46 1.4027 . ?
C45 C53 1.4366 . ?
C47 C48 1.3593 . ?
C48 C49 1.4366 . ?
C49 C50 1.4261 . ?
C49 C54 1.4027 . ?
C50 C51 1.4267 . ?
C51 C52 1.4361 . ?
C51 C56 1.4028 . ?
C52 C53 1.3596 . ?
C54 C55 1.3920 . ?
C55 C56 1.3923 . ?
C57 C58 1.31(2) . ?
C57 C62 1.37(2) . ?
C58 C59 1.37(2) . ?
C59 C60 1.46(2) . ?
C59 C63 1.43(2) . ?
C60 C61 1.408(18) . ?
C60 C66 1.413(19) . ?
C61 C62 1.42(2) . ?
C61 C69 1.42(2) . ?
C63 C64 1.30(2) . ?
C64 C65 1.42(2) . ?
C65 C66 1.46(2) . ?
C65 C70 1.37(2) . ?
C66 C67 1.40(2) . ?
C67 C68 1.47(2) . ?
C67 C72 1.40(2) . ?
C68 C69 1.33(2) . ?
C70 C71 1.37(3) . ?
C71 C72 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Au1 Au3 94.0(4) . . ?
C18 Au1 Au3 88.0(4) . . ?
C18 Au1 C17 178.0(6) . . ?
C19 Au2 Au4 92.7(4) . 1_565 ?
C19 Au2 C20 176.5(6) . . ?
C20 Au2 Au4 90.4(4) . 1_565 ?
C37 Au3 Au1 86.1(4) . . ?
C37 Au3 C39 174.3(6) . . ?
C39 Au3 Au1 99.6(4) . . ?
C38 Au4 Au2 91.6(4) . 1_545 ?
C38 Au4 C40 179.8(7) . . ?
C40 Au4 Au2 88.3(4) . 1_545 ?
N2 Fe1 N1 178.5(5) . 4_464 ?
N3 Fe1 N1 93.6(4) . 4_464 ?
N3 Fe1 N2 87.6(4) . . ?
N3 Fe1 N5 91.4(4) . 2_564 ?
N4 Fe1 N1 89.1(4) 2_574 4_464 ?
N4 Fe1 N2 89.7(4) 2_574 . ?
N4 Fe1 N3 177.2(6) 2_574 . ?
N4 Fe1 N5 88.0(5) 2_574 2_564 ?
N4 Fe1 N6 91.9(5) 2_574 . ?
N5 Fe1 N1 89.9(4) 2_564 4_464 ?
N5 Fe1 N2 90.9(4) 2_564 . ?
N6 Fe1 N1 88.5(4) . 4_464 ?
N6 Fe1 N2 90.6(4) . . ?
N6 Fe1 N3 88.8(5) . . ?
N6 Fe1 N5 178.4(5) . 2_564 ?
N8 Fe2 N7 179.3(5) . 4_454 ?
N8 Fe2 N11 88.3(4) . . ?
N9 Fe2 N7 89.5(4) 2_564 4_454 ?
N9 Fe2 N8 89.9(4) 2_564 . ?
N9 Fe2 N10 87.0(5) 2_564 2_554 ?
N9 Fe2 N11 178.1(5) 2_564 . ?
N10 Fe2 N7 89.9(4) 2_554 4_454 ?
N10 Fe2 N8 90.0(4) 2_554 . ?
N10 Fe2 N11 92.4(4) 2_554 . ?
N11 Fe2 N7 92.3(4) . 4_454 ?
N12 Fe2 N7 90.0(4) . 4_454 ?
N12 Fe2 N8 90.1(4) . . ?
N12 Fe2 N9 91.3(4) . 2_564 ?
N12 Fe2 N10 178.3(5) . 2_554 ?
N12 Fe2 N11 89.3(5) . . ?
C1 N1 Fe1 121.5(8) . 4_565 ?
C5 N1 Fe1 123.0(8) . 4_565 ?
C5 N1 C1 115.2(10) . . ?
C14 N2 Fe1 122.5(8) . . ?
C15 N2 Fe1 121.0(8) . . ?
C15 N2 C14 116.2(11) . . ?
C18 N3 Fe1 167.2(13) . . ?
C19 N4 Fe1 165.6(11) . 2_575 ?
C17 N5 Fe1 168.9(12) . 2_565 ?
C20 N6 Fe1 167.9(12) . . ?
C21 N7 Fe2 119.1(9) . 4 ?
C21 N7 C25 118.9(11) . . ?
C25 N7 Fe2 121.8(9) . 4 ?
C34 N8 Fe2 119.3(9) . . ?
C34 N8 C35 114.3(11) . . ?
C35 N8 Fe2 126.3(8) . . ?
C37 N9 Fe2 169.5(12) . 2_565 ?
C38 N10 Fe2 172.6(11) . 2 ?
C40 N11 Fe2 171.8(12) . . ?
C39 N12 Fe2 171.5(12) . . ?
N1 C1 C2 123.9(11) . . ?
C3 C2 C1 120.7(10) . . ?
C2 C3 C4 115.0(11) . . ?
C2 C3 C6 123.5(10) . . ?
C4 C3 C6 121.6(11) . . ?
C5 C4 C3 120.6(11) . . ?
N1 C5 C4 124.2(10) . . ?
C7 C6 C3 120.4(10) . . ?
C11 C6 C3 121.5(10) . . ?
C11 C6 C7 118.1(11) . . ?
C8 C7 C6 122.0(11) . . ?
C7 C8 C9 120.4(11) . . ?
C8 C9 C12 119.7(11) . . ?
C10 C9 C8 117.3(11) . . ?
C10 C9 C12 122.8(11) . . ?
C9 C10 C11 122.1(11) . . ?
C6 C11 C10 119.8(11) . . ?
C13 C12 C9 123.0(11) . . ?
C13 C12 C16 116.0(11) . . ?
C16 C12 C9 120.8(11) . . ?
C14 C13 C12 119.6(11) . . ?
N2 C14 C13 125.3(11) . . ?
N2 C15 C16 123.0(11) . . ?
C15 C16 C12 120.0(10) . . ?
N5 C17 Au1 176.1(13) . . ?
N3 C18 Au1 176.4(14) . . ?
N4 C19 Au2 177.2(14) . . ?
N6 C20 Au2 178.4(14) . . ?
N7 C21 C22 122.0(13) . . ?
C23 C22 C21 120.3(13) . . ?
C22 C23 C26 118.3(12) . . ?
C24 C23 C22 118.0(12) . . ?
C24 C23 C26 123.5(13) . . ?
C23 C24 C25 120.0(12) . . ?
N7 C25 C24 120.6(12) . . ?
C27 C26 C23 120.1(12) . . ?
C27 C26 C31 117.7(12) . . ?
C31 C26 C23 122.2(12) . . ?
C26 C27 C28 120.2(12) . . ?
C29 C28 C27 122.6(11) . . ?
C28 C29 C32 121.5(11) . . ?
C30 C29 C28 116.4(11) . . ?
C30 C29 C32 122.1(10) . . ?
C29 C30 C31 122.5(12) . . ?
C26 C31 C30 120.3(12) . . ?
C33 C32 C29 119.2(11) . . ?
C36 C32 C29 123.8(12) . . ?
C36 C32 C33 117.0(12) . . ?
C34 C33 C32 119.5(12) . . ?
N8 C34 C33 124.7(13) . . ?
N8 C35 C36 124.8(12) . . ?
C32 C36 C35 119.6(12) . . ?
N9 C37 Au3 176.9(12) . . ?
N10 C38 Au4 175.1(13) . . ?
N12 C39 Au3 175.2(12) . . ?
N11 C40 Au4 177.6(12) . . ?
C41 C42 C43 120.8 . . ?
C42 C41 C46 120.6 . . ?
C42 C43 C44 119.0 . . ?
C42 C43 C47 122.4 . . ?
C44 C43 C47 118.5 . . ?
C45 C44 C43 119.8 . . ?
C50 C44 C43 120.1 . . ?
C50 C44 C45 120.1 . . ?
C44 C45 C53 118.6 . . ?
C46 C45 C44 119.1 . . ?
C46 C45 C53 122.4 . . ?
C41 C46 C45 120.7 . . ?
C48 C47 C43 121.4 . . ?
C47 C48 C49 121.4 . . ?
C50 C49 C48 118.5 . . ?
C54 C49 C48 122.4 . . ?
C54 C49 C50 119.1 . . ?
C44 C50 C49 120.1 . . ?
C44 C50 C51 120.0 . . ?
C49 C50 C51 119.9 . . ?
C50 C51 C52 118.6 . . ?
C56 C51 C50 119.0 . . ?
C56 C51 C52 122.4 . . ?
C53 C52 C51 121.4 . . ?
C52 C53 C45 121.3 . . ?
C55 C54 C49 120.7 . . ?
C54 C55 C56 120.6 . . ?
C55 C56 C51 120.7 . . ?
C58 C57 C62 126(2) . . ?
C57 C58 C59 123(2) . . ?
C58 C59 C60 114.6(19) . . ?
C58 C59 C63 127.1(19) . . ?
C63 C59 C60 118.3(16) . . ?
C61 C60 C59 121.2(15) . . ?
C61 C60 C66 122.3(14) . . ?
C66 C60 C59 116.5(18) . . ?
C60 C61 C62 119.6(17) . . ?
C60 C61 C69 115.8(15) . . ?
C69 C61 C62 124.5(19) . . ?
C57 C62 C61 115(2) . . ?
C64 C63 C59 124.6(18) . . ?
C63 C64 C65 120.9(19) . . ?
C64 C65 C66 117.4(16) . . ?
C70 C65 C64 122.1(19) . . ?
C70 C65 C66 120.4(17) . . ?
C60 C66 C65 122.1(16) . . ?
C67 C66 C60 120.2(16) . . ?
C67 C66 C65 117.7(15) . . ?
C66 C67 C68 117.3(15) . . ?
C66 C67 C72 119.5(19) . . ?
C72 C67 C68 123.1(19) . . ?
C69 C68 C67 120.1(16) . . ?
C68 C69 C61 124.3(17) . . ?
C65 C70 C71 120(2) . . ?
C70 C71 C72 121(2) . . ?
C71 C72 C67 121(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.970(11)
2 0.030(11)



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

data_mo_mm424_0m
_database_code_depnum_ccdc_archive 'CCDC 1847353'
# end Validation Reply Form
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_mm424_0m         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      13.07 eA-3  
RESPONSE: The crystal may be some twinning and residual  absorption artefacts
 may have taken place. Additionally, a certain degree of disorder has been
 noted on the pyrene guest molecules.   
;
_vrf_PLAT213_mo_mm424_0m         
;
PROBLEM: Atom C21             has ADP max/min Ratio .....        4.9 prolat
RESPONSE: This may be caused by a disorder on one of the pyrene guest molecules.
 ISOR constraints has been applied on some of the C atoms of this molecule. 
;
_vrf_PLAT342_mo_mm424_0m         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03029 Ang.  
RESPONSE: This may be caused by a disorder on one of the pyrene guest molecules.
 ISOR constraints has been applied on some of the C atoms of this molecule. 
;
_vrf_PLAT987_mo_mm424_0m         
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE:The structure has been refined as a two-component inversion twin, using
 TWIN -1 0 0 0 -1 0 0 0 1 and BASF which converged to a value of 0.015. 
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Au4 N12 Zn2, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 N12 Zn2'
_chemical_formula_weight         1995.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   33.219(3)
_cell_length_b                   12.9438(10)
_cell_length_c                   16.3125(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.934(3)
_cell_angle_gamma                90
_cell_volume                     6506.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.84
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.288
_exptl_absorpt_coefficient_mu    9.763
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1453 before and 0.0955 after correction. The Ratio of minimum to maximum transmission is 0.5989. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            228772
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.882
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      119.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                27866
_reflns_number_total             32375
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         13.021
_refine_diff_density_min         -6.265
_refine_diff_density_rms         0.519
_refine_ls_abs_structure_details 
;
 Flack x determined using 11845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         32375
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.054
_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)+(0.1150P)²+229.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2090
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.853(16)
 0.147(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.39980(2) 0.51896(4) 0.29265(3) 0.01837(10) Uani 1 1 d . . . . .
Au2 Au 0.42913(2) 1.01877(4) 0.29232(3) 0.01782(10) Uani 1 1 d . . . . .
Au3 Au 0.50138(2) 0.50421(5) 0.34137(4) 0.02051(11) Uani 1 1 d . . . . .
Au4 Au 0.52772(2) 1.00072(5) 0.36510(4) 0.02152(12) Uani 1 1 d . . . . .
Zn1 Zn 0.41231(6) 0.75275(14) 0.04076(12) 0.0118(2) Uani 1 1 d . . . . .
Zn2 Zn 0.51683(6) 0.74794(13) 0.60633(11) 0.0109(2) Uani 1 1 d . . . . .
N1 N 0.3450(4) 0.8006(9) -0.0292(8) 0.0115(17) Uani 1 1 d . . . . .
N2 N -0.0208(4) 0.7918(9) -0.3909(9) 0.0155(19) Uani 1 1 d . . . . .
N3 N 0.3958(4) 0.6567(11) 0.1335(11) 0.022(2) Uani 1 1 d . . . . .
N4 N 0.4304(5) 1.1550(11) 0.4535(9) 0.020(2) Uani 1 1 d . . . . .
N5 N 0.4024(5) 0.3750(10) 0.4489(9) 0.018(2) Uani 1 1 d . . . . .
N6 N 0.4195(5) 0.8777(10) 0.1306(10) 0.020(2) Uani 1 1 d . . . . .
N7 N 0.4492(4) 0.7753(8) 0.5420(9) 0.017(2) Uani 1 1 d . . . . .
N8 N 0.0858(4) 0.7758(11) 0.1713(8) 0.018(2) Uani 1 1 d . . . . .
N9 N 0.5140(5) 0.6342(12) 0.5102(10) 0.025(3) Uani 1 1 d . . . . .
N10 N 0.5289(5) 0.8622(12) 0.5229(11) 0.025(3) Uani 1 1 d . . . . .
N11 N 0.5224(5) 0.8629(13) 0.7037(11) 0.026(3) Uani 1 1 d . . . . .
N12 N 0.5044(5) 0.3669(12) 0.1861(11) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.3274(5) 0.8021(13) -0.1188(9) 0.018(2) Uani 1 1 d . . . . .
H1 H 0.345887 0.790988 -0.150416 0.022 Uiso 1 1 calc R . . . .
C2 C 0.2842(4) 0.8188(12) -0.1656(10) 0.018(2) Uani 1 1 d . . . . .
H2 H 0.273514 0.818458 -0.228326 0.021 Uiso 1 1 calc R . . . .
C3 C 0.2550(5) 0.8366(11) -0.1221(10) 0.017(2) Uani 1 1 d . . . . .
C4 C 0.2744(5) 0.8388(13) -0.0302(10) 0.020(2) Uani 1 1 d . . . . .
H4 H 0.257005 0.852864 0.003253 0.023 Uiso 1 1 calc R . . . .
C5 C 0.3176(4) 0.8215(12) 0.0129(8) 0.016(2) Uani 1 1 d . . . . .
H5 H 0.329199 0.824240 0.075642 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2083(4) 0.8446(10) -0.1686(10) 0.015(2) Uani 1 1 d . . . . .
C7 C 0.1891(4) 0.8281(10) -0.2617(9) 0.0139(19) Uani 1 1 d . . . . .
H7 H 0.207050 0.818553 -0.294847 0.017 Uiso 1 1 calc R . . . .
C8 C 0.1448(4) 0.8259(9) -0.3036(9) 0.0138(18) Uani 1 1 d . . . . .
H8 H 0.132676 0.813077 -0.365339 0.017 Uiso 1 1 calc R . . . .
C9 C 0.1168(5) 0.8421(12) -0.2579(10) 0.018(2) Uani 1 1 d . . . . .
C10 C 0.1354(5) 0.8657(12) -0.1707(10) 0.020(2) Uani 1 1 d . . . . .
H10 H 0.117136 0.881881 -0.139381 0.024 Uiso 1 1 calc R . . . .
C11 C 0.1800(4) 0.8669(12) -0.1254(10) 0.019(2) Uani 1 1 d . . . . .
H11 H 0.191566 0.883168 -0.064205 0.023 Uiso 1 1 calc R . . . .
C12 C 0.0688(4) 0.8302(10) -0.3039(10) 0.015(2) Uani 1 1 d . . . . .
C13 C 0.0477(5) 0.8447(13) -0.3947(10) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.063371 0.867968 -0.429392 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0035(4) 0.8247(15) -0.4339(11) 0.024(3) Uani 1 1 d . . . . .
H14 H -0.010195 0.835482 -0.495821 0.029 Uiso 1 1 calc R . . . .
C15 C -0.0005(5) 0.7788(11) -0.3030(9) 0.017(2) Uani 1 1 d . . . . .
H15 H -0.017344 0.756913 -0.270152 0.021 Uiso 1 1 calc R . . . .
C16 C 0.0433(5) 0.7953(12) -0.2578(10) 0.018(2) Uani 1 1 d . . . . .
H16 H 0.056079 0.783196 -0.196007 0.022 Uiso 1 1 calc R . . . .
C17 C 0.4010(5) 0.4293(12) 0.3916(10) 0.018(2) Uani 1 1 d . . . . .
C18 C 0.3970(5) 0.6074(14) 0.1898(13) 0.023(3) Uani 1 1 d . . . . .
C19 C 0.4313(5) 1.1068(12) 0.3938(11) 0.020(3) Uani 1 1 d . . . . .
C20 C 0.4237(6) 0.9316(13) 0.1907(13) 0.023(3) Uani 1 1 d . . . . .
C21 C 0.4244(5) 0.6905(11) 0.5129(11) 0.021(3) Uani 1 1 d . . . . .
H21 H 0.437885 0.624601 0.526544 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3794(5) 0.6953(11) 0.4629(13) 0.025(3) Uani 1 1 d . . . . .
H22 H 0.362368 0.634278 0.445596 0.030 Uiso 1 1 calc R . . . .
C23 C 0.3604(4) 0.7953(12) 0.4395(10) 0.019(2) Uani 1 1 d . . . . .
C24 C 0.3875(5) 0.8812(12) 0.4689(11) 0.021(2) Uani 1 1 d . . . . .
H24 H 0.375952 0.948942 0.454852 0.025 Uiso 1 1 calc R . . . .
C25 C 0.4316(4) 0.8673(10) 0.5190(11) 0.018(2) Uani 1 1 d . . . . .
H25 H 0.449576 0.926572 0.537254 0.022 Uiso 1 1 calc R . . . .
C26 C 0.3140(5) 0.8045(11) 0.3856(11) 0.020(2) Uani 1 1 d . . . . .
C27 C 0.2938(4) 0.7291(12) 0.3217(11) 0.024(3) Uani 1 1 d . . . . .
H27 H 0.311120 0.677271 0.309828 0.029 Uiso 1 1 calc R . . . .
C28 C 0.2493(5) 0.7280(15) 0.2753(14) 0.032(4) Uani 1 1 d . . . . .
H28 H 0.236443 0.676479 0.231894 0.039 Uiso 1 1 calc R . . . .
C29 C 0.2234(4) 0.8047(11) 0.2936(10) 0.019(2) Uani 1 1 d . . . . .
C30 C 0.2440(4) 0.8833(10) 0.3532(10) 0.018(2) Uani 1 1 d . . . . .
H30 H 0.227031 0.937653 0.362773 0.021 Uiso 1 1 calc R . . . .
C31 C 0.2883(5) 0.8841(10) 0.3984(10) 0.020(2) Uani 1 1 d . . . . .
H31 H 0.301452 0.938765 0.438337 0.024 Uiso 1 1 calc R . . . .
C32 C 0.1757(4) 0.7976(10) 0.2498(10) 0.017(2) Uani 1 1 d . . . . .
C33 C 0.1558(5) 0.7029(11) 0.2277(12) 0.024(3) Uani 1 1 d . . . . .
H33 H 0.172823 0.641705 0.241949 0.029 Uiso 1 1 calc R . . . .
C34 C 0.1111(5) 0.6960(10) 0.1845(13) 0.025(3) Uani 1 1 d . . . . .
H34 H 0.098513 0.630388 0.163968 0.030 Uiso 1 1 calc R . . . .
C35 C 0.1046(5) 0.8717(10) 0.1937(10) 0.018(2) Uani 1 1 d . . . . .
H35 H 0.086477 0.931030 0.182133 0.022 Uiso 1 1 calc R . . . .
C36 C 0.1487(5) 0.8843(10) 0.2322(11) 0.019(2) Uani 1 1 d . . . . .
H36 H 0.160787 0.951486 0.246843 0.023 Uiso 1 1 calc R . . . .
C37 C 0.5093(5) 0.5861(13) 0.4480(11) 0.022(3) Uani 1 1 d . . . . .
C38 C 0.5292(5) 0.9140(13) 0.4653(12) 0.023(3) Uani 1 1 d . . . . .
C39 C 0.5007(6) 0.4193(14) 0.2388(12) 0.026(3) Uani 1 1 d . . . . .
C40 C 0.5253(5) 1.0863(15) 0.2623(13) 0.027(3) Uani 1 1 d . . . . .
C41 C 0.1092(9) 1.129(3) -0.0603(15) 0.050(7) Uani 1 1 d . . . . .
H41 H 0.078640 1.121994 -0.088888 0.060 Uiso 1 1 calc R . . . .
C42 C 0.1307(11) 1.041(3) -0.004(2) 0.055(7) Uani 1 1 d . U . . .
H42 H 0.115903 0.982023 0.004944 0.065 Uiso 1 1 calc R . . . .
C43 C 0.1741(10) 1.054(2) 0.033(2) 0.052(6) Uani 1 1 d . U . . .
C44 C 0.1953(5) 1.1491(12) 0.0207(10) 0.022(2) Uani 1 1 d . . . . .
C45 C 0.1729(9) 1.228(2) -0.0313(15) 0.047(6) Uani 1 1 d . . . . .
C46 C 0.1259(12) 1.225(3) -0.080(2) 0.068(8) Uani 1 1 d . U . . .
H46 H 0.109018 1.276906 -0.118194 0.082 Uiso 1 1 calc R . . . .
C47 C 0.1991(13) 0.970(2) 0.091(2) 0.055(9) Uani 1 1 d . . . . .
H47 H 0.186202 0.908593 0.101042 0.066 Uiso 1 1 calc R . . . .
C48 C 0.2416(12) 0.989(2) 0.126(2) 0.050(6) Uani 1 1 d . U . . .
H48 H 0.258108 0.934424 0.162267 0.060 Uiso 1 1 calc R . . . .
C49 C 0.2665(13) 1.074(3) 0.120(2) 0.070(11) Uani 1 1 d . . . . .
C50 C 0.2411(8) 1.152(2) 0.0653(14) 0.045(6) Uani 1 1 d . . . . .
C51 C 0.2645(8) 1.247(2) 0.0555(15) 0.042(5) Uani 1 1 d . . . . .
C52 C 0.2376(7) 1.3222(19) -0.0008(14) 0.038(4) Uani 1 1 d . . . . .
H52 H 0.251091 1.382922 -0.011203 0.045 Uiso 1 1 calc R . . . .
C53 C 0.1946(10) 1.315(2) -0.0410(16) 0.050(6) Uani 1 1 d . . . . .
H53 H 0.178734 1.370383 -0.076824 0.060 Uiso 1 1 calc R . . . .
C54 C 0.3121(8) 1.089(3) 0.1578(16) 0.050(7) Uani 1 1 d . . . . .
H54 H 0.329240 1.034689 0.192458 0.060 Uiso 1 1 calc R . . . .
C55 C 0.3315(11) 1.169(4) 0.149(2) 0.067(10) Uani 1 1 d . . . . .
H55 H 0.362075 1.173297 0.178013 0.080 Uiso 1 1 calc R . . . .
C56 C 0.3073(10) 1.256(3) 0.094(2) 0.072(12) Uani 1 1 d . . . . .
H56 H 0.321991 1.315573 0.086430 0.086 Uiso 1 1 calc R . . . .
C57 C 0.1279(7) 0.5708(14) -0.3783(15) 0.037(5) Uani 1 1 d . . . . .
H57 H 0.107263 0.568607 -0.437231 0.044 Uiso 1 1 calc R . . . .
C58 C 0.1715(7) 0.5657(15) -0.3637(13) 0.034(4) Uani 1 1 d . . . . .
H58 H 0.180450 0.561863 -0.412504 0.041 Uiso 1 1 calc R . . . .
C59 C 0.2019(5) 0.5660(11) -0.2799(11) 0.022(3) Uani 1 1 d . . . . .
C60 C 0.1879(6) 0.5744(11) -0.2061(11) 0.022(3) Uani 1 1 d . . . . .
C61 C 0.1430(6) 0.5812(12) -0.2223(15) 0.028(4) Uani 1 1 d . . . . .
C62 C 0.1137(6) 0.5789(13) -0.3099(15) 0.034(5) Uani 1 1 d . . . . .
H62 H 0.083409 0.583121 -0.322142 0.041 Uiso 1 1 calc R . . . .
C63 C 0.2488(7) 0.5591(15) -0.2577(15) 0.033(4) Uani 1 1 d . . . . .
H63 H 0.259088 0.554935 -0.304727 0.040 Uiso 1 1 calc R . . . .
C64 C 0.2773(6) 0.5583(13) -0.1768(16) 0.032(4) Uani 1 1 d . . . . .
H64 H 0.307172 0.550496 -0.167086 0.039 Uiso 1 1 calc R . . . .
C65 C 0.2644(5) 0.5690(11) -0.1012(12) 0.024(3) Uani 1 1 d . . . . .
C66 C 0.2194(5) 0.5770(11) -0.1175(11) 0.020(3) Uani 1 1 d . . . . .
C67 C 0.2053(6) 0.5914(13) -0.0470(12) 0.024(3) Uani 1 1 d . . . . .
C68 C 0.1592(6) 0.5990(13) -0.0642(15) 0.031(4) Uani 1 1 d . . . . .
H68 H 0.149431 0.608544 -0.016921 0.037 Uiso 1 1 calc R . . . .
C69 C 0.1305(6) 0.5924(13) -0.1478(13) 0.027(3) Uani 1 1 d . . . . .
H69 H 0.100470 0.595272 -0.157935 0.032 Uiso 1 1 calc R . . . .
C70 C 0.2942(7) 0.5723(16) -0.0163(15) 0.036(4) Uani 1 1 d . . . . .
H70 H 0.324212 0.565181 -0.005326 0.043 Uiso 1 1 calc R . . . .
C71 C 0.2807(7) 0.5860(16) 0.0542(14) 0.038(5) Uani 1 1 d . . . . .
H71 H 0.301690 0.589069 0.112709 0.045 Uiso 1 1 calc R . . . .
C72 C 0.2360(8) 0.5953(17) 0.0399(13) 0.037(4) Uani 1 1 d . . . . .
H72 H 0.227023 0.604116 0.088348 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au3 3.1703(9) . ?
Au1 C17 1.976(16) . ?
Au1 C18 2.004(19) . ?
Au2 Au4 3.0469(8) . ?
Au2 C19 1.989(16) . ?
Au2 C20 1.957(17) . ?
Au3 C37 1.970(15) . ?
Au3 C39 1.994(15) . ?
Au4 C38 1.968(16) . ?
Au4 C40 1.986(18) . ?
Zn1 N1 2.187(11) . ?
Zn1 N2 2.159(12) 4_565 ?
Zn1 N3 2.180(15) . ?
Zn1 N4 2.110(14) 2_574 ?
Zn1 N5 2.172(13) 2_564 ?
Zn1 N6 2.136(13) . ?
Zn2 N7 2.126(12) . ?
Zn2 N8 2.156(12) 4_565 ?
Zn2 N9 2.128(15) . ?
Zn2 N10 2.147(14) . ?
Zn2 N11 2.133(14) . ?
Zn2 N12 2.115(14) 2_565 ?
N1 C1 1.356(18) . ?
N1 C5 1.355(17) . ?
N2 C14 1.323(19) . ?
N2 C15 1.349(19) . ?
N3 C18 1.11(2) . ?
N4 C19 1.17(2) . ?
N5 C17 1.16(2) . ?
N6 C20 1.17(2) . ?
N7 C21 1.347(19) . ?
N7 C25 1.318(17) . ?
N8 C34 1.298(19) . ?
N8 C35 1.377(19) . ?
N9 C37 1.15(2) . ?
N10 C38 1.16(2) . ?
N11 C40 1.14(2) 2_575 ?
N12 C39 1.14(2) . ?
C1 C2 1.37(2) . ?
C2 C3 1.42(2) . ?
C3 C4 1.39(2) . ?
C3 C6 1.454(19) . ?
C4 C5 1.36(2) . ?
C6 C7 1.43(2) . ?
C6 C11 1.40(2) . ?
C7 C8 1.371(17) . ?
C8 C9 1.41(2) . ?
C9 C10 1.36(2) . ?
C9 C12 1.50(2) . ?
C10 C11 1.39(2) . ?
C12 C13 1.39(2) . ?
C12 C16 1.40(2) . ?
C13 C14 1.39(2) . ?
C15 C16 1.38(2) . ?
C21 C22 1.41(2) . ?
C22 C23 1.43(2) . ?
C23 C24 1.40(2) . ?
C23 C26 1.46(2) . ?
C24 C25 1.396(19) . ?
C26 C27 1.40(2) . ?
C26 C31 1.40(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.42(2) . ?
C29 C30 1.40(2) . ?
C29 C32 1.48(2) . ?
C30 C31 1.378(19) . ?
C32 C33 1.374(19) . ?
C32 C36 1.399(19) . ?
C33 C34 1.39(2) . ?
C35 C36 1.37(2) . ?
C41 C42 1.47(5) . ?
C41 C46 1.43(5) . ?
C42 C43 1.35(5) . ?
C43 C44 1.47(4) . ?
C43 C47 1.47(5) . ?
C44 C45 1.36(3) . ?
C44 C50 1.42(3) . ?
C45 C46 1.47(5) . ?
C45 C53 1.37(4) . ?
C47 C48 1.33(5) . ?
C48 C49 1.41(5) . ?
C49 C50 1.39(4) . ?
C49 C54 1.42(5) . ?
C50 C51 1.50(4) . ?
C51 C52 1.40(4) . ?
C51 C56 1.33(4) . ?
C52 C53 1.34(4) . ?
C54 C55 1.25(5) . ?
C55 C56 1.47(6) . ?
C57 C58 1.38(3) . ?
C57 C62 1.37(4) . ?
C58 C59 1.36(3) . ?
C59 C60 1.45(2) . ?
C59 C63 1.47(3) . ?
C60 C61 1.42(2) . ?
C60 C66 1.43(2) . ?
C61 C62 1.40(3) . ?
C61 C69 1.43(3) . ?
C63 C64 1.30(3) . ?
C64 C65 1.45(3) . ?
C65 C66 1.42(2) . ?
C65 C70 1.37(3) . ?
C66 C67 1.41(2) . ?
C67 C68 1.45(3) . ?
C67 C72 1.40(3) . ?
C68 C69 1.34(3) . ?
C70 C71 1.39(4) . ?
C71 C72 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Au1 Au3 93.7(4) . . ?
C17 Au1 C18 178.2(7) . . ?
C18 Au1 Au3 87.5(5) . . ?
C19 Au2 Au4 91.1(5) . . ?
C20 Au2 Au4 91.8(5) . . ?
C20 Au2 C19 177.0(7) . . ?
C37 Au3 Au1 88.2(5) . . ?
C37 Au3 C39 173.4(7) . . ?
C39 Au3 Au1 98.4(5) . . ?
C38 Au4 Au2 93.3(5) . . ?
C38 Au4 C40 178.8(8) . . ?
C40 Au4 Au2 86.0(5) . . ?
N2 Zn1 N1 178.9(5) 4_565 . ?
N2 Zn1 N3 88.1(5) 4_565 . ?
N2 Zn1 N5 90.8(5) 4_565 2_564 ?
N3 Zn1 N1 92.9(5) . . ?
N4 Zn1 N1 88.9(5) 2_574 . ?
N4 Zn1 N2 90.1(6) 2_574 4_565 ?
N4 Zn1 N3 178.2(7) 2_574 . ?
N4 Zn1 N5 88.5(5) 2_574 2_564 ?
N4 Zn1 N6 92.7(6) 2_574 . ?
N5 Zn1 N1 89.6(5) 2_564 . ?
N5 Zn1 N3 91.8(5) 2_564 . ?
N6 Zn1 N1 88.5(5) . . ?
N6 Zn1 N2 91.0(5) . 4_565 ?
N6 Zn1 N3 87.1(6) . . ?
N6 Zn1 N5 177.8(6) . 2_564 ?
N7 Zn2 N8 178.6(5) . 4_565 ?
N7 Zn2 N9 90.3(5) . . ?
N7 Zn2 N10 89.1(5) . . ?
N7 Zn2 N11 91.9(5) . . ?
N9 Zn2 N8 90.5(6) . 4_565 ?
N9 Zn2 N10 88.6(7) . . ?
N9 Zn2 N11 177.6(6) . . ?
N10 Zn2 N8 89.7(5) . 4_565 ?
N11 Zn2 N8 87.3(6) . 4_565 ?
N11 Zn2 N10 90.4(6) . . ?
N12 Zn2 N7 90.4(6) 2_565 . ?
N12 Zn2 N8 90.8(6) 2_565 4_565 ?
N12 Zn2 N9 90.2(7) 2_565 . ?
N12 Zn2 N10 178.7(8) 2_565 . ?
N12 Zn2 N11 90.9(7) 2_565 . ?
C1 N1 Zn1 120.7(9) . . ?
C5 N1 Zn1 122.7(9) . . ?
C5 N1 C1 116.3(11) . . ?
C14 N2 Zn1 121.8(11) . 4_464 ?
C14 N2 C15 116.3(12) . . ?
C15 N2 Zn1 121.7(10) . 4_464 ?
C18 N3 Zn1 164.6(14) . . ?
C19 N4 Zn1 165.6(14) . 2_575 ?
C17 N5 Zn1 166.0(13) . 2_565 ?
C20 N6 Zn1 167.4(15) . . ?
C21 N7 Zn2 115.5(9) . . ?
C25 N7 Zn2 124.5(9) . . ?
C25 N7 C21 119.3(12) . . ?
C34 N8 Zn2 118.1(10) . 4_464 ?
C34 N8 C35 118.2(12) . . ?
C35 N8 Zn2 123.6(10) . 4_464 ?
C37 N9 Zn2 168.2(15) . . ?
C38 N10 Zn2 167.0(15) . . ?
C40 N11 Zn2 171.1(18) 2_575 . ?
C39 N12 Zn2 170.1(17) . 2_564 ?
N1 C1 C2 122.9(13) . . ?
C1 C2 C3 121.1(13) . . ?
C2 C3 C6 123.1(13) . . ?
C4 C3 C2 114.4(13) . . ?
C4 C3 C6 122.4(14) . . ?
C5 C4 C3 121.9(14) . . ?
N1 C5 C4 123.2(12) . . ?
C7 C6 C3 120.7(13) . . ?
C11 C6 C3 122.6(14) . . ?
C11 C6 C7 116.7(11) . . ?
C8 C7 C6 120.2(12) . . ?
C7 C8 C9 122.2(13) . . ?
C8 C9 C12 120.8(13) . . ?
C10 C9 C8 117.1(13) . . ?
C10 C9 C12 122.1(14) . . ?
C9 C10 C11 122.5(14) . . ?
C10 C11 C6 121.0(14) . . ?
C13 C12 C9 122.5(13) . . ?
C13 C12 C16 116.7(13) . . ?
C16 C12 C9 120.6(14) . . ?
C14 C13 C12 119.3(13) . . ?
N2 C14 C13 124.4(14) . . ?
N2 C15 C16 123.8(14) . . ?
C15 C16 C12 119.5(14) . . ?
N5 C17 Au1 178.2(15) . . ?
N3 C18 Au1 179.4(18) . . ?
N4 C19 Au2 175.8(15) . . ?
N6 C20 Au2 177.8(16) . . ?
N7 C21 C22 122.9(13) . . ?
C21 C22 C23 117.4(14) . . ?
C22 C23 C26 119.6(13) . . ?
C24 C23 C22 117.7(13) . . ?
C24 C23 C26 122.6(13) . . ?
C25 C24 C23 119.9(13) . . ?
N7 C25 C24 122.7(12) . . ?
C27 C26 C23 119.6(12) . . ?
C27 C26 C31 118.1(13) . . ?
C31 C26 C23 122.2(13) . . ?
C28 C27 C26 122.1(13) . . ?
C27 C28 C29 119.1(15) . . ?
C28 C29 C32 118.8(13) . . ?
C30 C29 C28 118.5(13) . . ?
C30 C29 C32 122.7(12) . . ?
C31 C30 C29 121.7(13) . . ?
C30 C31 C26 120.2(13) . . ?
C33 C32 C29 120.4(12) . . ?
C33 C32 C36 117.0(13) . . ?
C36 C32 C29 122.6(12) . . ?
C32 C33 C34 120.6(13) . . ?
N8 C34 C33 122.4(12) . . ?
C36 C35 N8 122.1(13) . . ?
C35 C36 C32 119.5(13) . . ?
N9 C37 Au3 179.7(19) . . ?
N10 C38 Au4 178.1(16) . . ?
N12 C39 Au3 172.8(17) . . ?
N11 C40 Au4 177.2(16) 2_574 . ?
C46 C41 C42 132(3) . . ?
C43 C42 C41 112(3) . . ?
C42 C43 C44 122(3) . . ?
C42 C43 C47 117(3) . . ?
C44 C43 C47 121(3) . . ?
C45 C44 C43 123(2) . . ?
C45 C44 C50 122(2) . . ?
C50 C44 C43 115(2) . . ?
C44 C45 C46 122(3) . . ?
C44 C45 C53 120(2) . . ?
C53 C45 C46 118(3) . . ?
C41 C46 C45 109(3) . . ?
C48 C47 C43 113(3) . . ?
C47 C48 C49 132(3) . . ?
C48 C49 C54 129(3) . . ?
C50 C49 C48 112(3) . . ?
C50 C49 C54 118(4) . . ?
C44 C50 C51 118(2) . . ?
C49 C50 C44 126(3) . . ?
C49 C50 C51 117(3) . . ?
C52 C51 C50 114(2) . . ?
C56 C51 C50 121(3) . . ?
C56 C51 C52 124(3) . . ?
C53 C52 C51 125(2) . . ?
C52 C53 C45 121(3) . . ?
C55 C54 C49 125(3) . . ?
C54 C55 C56 121(3) . . ?
C51 C56 C55 118(3) . . ?
C62 C57 C58 121.5(19) . . ?
C59 C58 C57 121(2) . . ?
C58 C59 C60 119.2(17) . . ?
C58 C59 C63 124.6(18) . . ?
C60 C59 C63 116.2(16) . . ?
C61 C60 C59 119.5(16) . . ?
C61 C60 C66 120.5(16) . . ?
C66 C60 C59 120.0(16) . . ?
C60 C61 C69 117.8(16) . . ?
C62 C61 C60 118(2) . . ?
C62 C61 C69 124.0(18) . . ?
C57 C62 C61 121(2) . . ?
C64 C63 C59 123.5(18) . . ?
C63 C64 C65 121.7(17) . . ?
C66 C65 C64 118.0(16) . . ?
C70 C65 C64 122.1(18) . . ?
C70 C65 C66 119.8(18) . . ?
C65 C66 C60 120.5(16) . . ?
C67 C66 C60 119.2(15) . . ?
C67 C66 C65 120.3(16) . . ?
C66 C67 C68 119.9(17) . . ?
C72 C67 C66 119.5(17) . . ?
C72 C67 C68 120.5(18) . . ?
C69 C68 C67 119.2(18) . . ?
C68 C69 C61 123.3(16) . . ?
C65 C70 C71 120.4(19) . . ?
C70 C71 C72 121.0(18) . . ?
C67 C72 C71 119(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.853(16)
2 0.147(16)



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